#METABOLOMICS WORKBENCH sebastian_schmidt_20221203_004908 DATATRACK_ID:3620 STUDY_ID:ST002389 ANALYSIS_ID:AN003893 PROJECT_ID:PR001536 VERSION 1 CREATED_ON December 3, 2022, 2:58 am #PROJECT PR:PROJECT_TITLE Alterations in SHH signal transduction introduce a state of hypometabolism in PR:PROJECT_TITLE sporadic Parkinson's disease PR:PROJECT_TYPE Isotopic labeling PR:PROJECT_SUMMARY Sporadic Parkinson’s Disease (sPD) is a progressive neurodegenerative disorder PR:PROJECT_SUMMARY caused by multiple genetic and environmental factors with largely unknown PR:PROJECT_SUMMARY etiology. Prominent pathological culprits include metabolic as well as PR:PROJECT_SUMMARY mitochondrial alterations which have been identified in patients, however, their PR:PROJECT_SUMMARY relevance at different stages of disease progression or their connection remains PR:PROJECT_SUMMARY largely elusive. Here, human iPSCs from late-onset sPD patients were used for PR:PROJECT_SUMMARY disease modeling. Following long-term in vitro cultivation, exclusively neural PR:PROJECT_SUMMARY cells derived from sPD patients developed reduced mitochondrial respiration and PR:PROJECT_SUMMARY glucose consumption reflecting an sPD-specific state of hypometabolism. A PR:PROJECT_SUMMARY multilayered omics analysis based on transcriptomics, proteomics, and PR:PROJECT_SUMMARY metabolomics allowed us to identify the citric acid cycle as being the PR:PROJECT_SUMMARY bottleneck in sPD metabolism. A 13C metabolic flux analysis further unraveled PR:PROJECT_SUMMARY the a-ketoglutarate dehydrogenase complex as being central for a reduced flux PR:PROJECT_SUMMARY through the citric acid cycle. This resulted in a substrate availability problem PR:PROJECT_SUMMARY for the electron transport chain and thus reduced mitochondrial oxygen PR:PROJECT_SUMMARY consumption and ATP production. Notably, these alterations in cellular PR:PROJECT_SUMMARY metabolism were evoked by altered SHH signal transduction due to dysfunctional PR:PROJECT_SUMMARY primary cilia. Upon inhibiting the enhanced SHH signal transduction in sPD, PR:PROJECT_SUMMARY glucose uptake and the activity of the a-ketoglutarate dehydrogenase complex PR:PROJECT_SUMMARY could be restored. Thus, inhibiting overactive SHH signaling may be a potential PR:PROJECT_SUMMARY neuroprotective therapy during the early stages of sPD. PR:INSTITUTE Helmholtz Centre for Environmental Research PR:DEPARTMENT Institute of Developmental Genetics PR:LAST_NAME Schmidt PR:FIRST_NAME Sebastian PR:ADDRESS Ingolstädter Landstraße 1, 85764 Munich, Germany PR:EMAIL sebastian.schmidt@helmholtz-muenchen.de PR:PHONE +4989318743660 PR:CONTRIBUTORS Karsten Hiller, Alexander Heinz #STUDY ST:STUDY_TITLE Alterations in SHH signal transduction introduce a state of hypometabolism in ST:STUDY_TITLE sporadic Parkinson's disease ST:STUDY_SUMMARY Induced pluripotent stem cells (iPSC) derived from sporadic Parkinson's disease ST:STUDY_SUMMARY patients and healthy control subjects were used for disease modeling. iPSC were ST:STUDY_SUMMARY differentiated towards midbrain dopaminergic neurons. For metabolic analysis, ST:STUDY_SUMMARY midbrain neuronal precursor cells were cultivated in growth medium supplemented ST:STUDY_SUMMARY with either 1.25 mM [U-13C]-glutamine or 21.25 mM [U-13C]-glucose. Metabolites ST:STUDY_SUMMARY were extracted and analyzed using GC-MS. The MetaboliteDetector software was ST:STUDY_SUMMARY used to analyze chromatograms, calculate mass isotopomer distributions (MIDs) ST:STUDY_SUMMARY and perform relative comparison of metabolite levels. ST:INSTITUTE Helmholtz Centre for Environmental Research ST:DEPARTMENT Institute of Developmental Genetics ST:LAST_NAME Schmidt ST:FIRST_NAME Sebastian ST:ADDRESS Ingolstädter Landstraße 1, 85764 Munich, Germany ST:EMAIL sebastian.schmidt@helmholtz-muenchen.de ST:PHONE +4989318743660 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 13 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female SU:CELL_BIOSOURCE_OR_SUPPLIER ForIPS consortium SU:CELL_STRAIN_DETAILS Midbrain neuronal precursor cells differentiated from patient derived induced SU:CELL_STRAIN_DETAILS pluripotent stem cells #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS i1JF-R1-018 i1JF-R1-018_1_Glc disease_state:ctrl | 13C_label:Glucose gender=male; years_of_illness=ctrl; RAW_FILE_NAME=i1JF-R1-018_1_Glc.zip SUBJECT_SAMPLE_FACTORS i1JF-R1-018 i1JF-R1-018_2_Glc disease_state:ctrl | 13C_label:Glucose gender=male; 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years_of_illness=ctrl; RAW_FILE_NAME=i82A-R1-002_1_Gln.zip SUBJECT_SAMPLE_FACTORS i82A-R1-002 i82A-R1-002_2_Gln disease_state:ctrl | 13C_label:Glutamine gender=female; years_of_illness=ctrl; RAW_FILE_NAME=i82A-R1-002_2_Gln.zip SUBJECT_SAMPLE_FACTORS i82A-R1-002 i82A-R1-002_3_Gln disease_state:ctrl | 13C_label:Glutamine gender=female; years_of_illness=ctrl; RAW_FILE_NAME=i82A-R1-002_3_Gln.zip SUBJECT_SAMPLE_FACTORS iJ2C-R1-015 iJ2C-R1-015_1_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=3; RAW_FILE_NAME=iJ2C-R1-015_1_Gln.zip SUBJECT_SAMPLE_FACTORS iJ2C-R1-015 iJ2C-R1-015_2_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=3; RAW_FILE_NAME=iJ2C-R1-015_2_Gln.zip SUBJECT_SAMPLE_FACTORS iJ2C-R1-015 iJ2C-R1-015_3_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=3; RAW_FILE_NAME=iJ2C-R1-015_3_Gln.zip SUBJECT_SAMPLE_FACTORS iM89-R1-005 iM89-R1-005_1_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=3; 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years_of_illness=3; RAW_FILE_NAME=iR66-R1-007_2_Gln.zip SUBJECT_SAMPLE_FACTORS iR66-R1-007 iR66-R1-007_3_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=3; RAW_FILE_NAME=iR66-R1-007_3_Gln.zip SUBJECT_SAMPLE_FACTORS iAY6-R1-003 iAY6-R1-003_1_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=4; RAW_FILE_NAME=iAY6-R1-003_1_Gln.zip SUBJECT_SAMPLE_FACTORS iAY6-R1-003 iAY6-R1-003_2_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=4; RAW_FILE_NAME=iAY6-R1-003_2_Gln.zip SUBJECT_SAMPLE_FACTORS iAY6-R1-003 iAY6-R1-003_3_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=4; RAW_FILE_NAME=iAY6-R1-003_3_Gln.zip SUBJECT_SAMPLE_FACTORS iPX7-R1-001 iPX7-R1-001_1_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=1; RAW_FILE_NAME=iPX7-R1-001_1_Gln.zip SUBJECT_SAMPLE_FACTORS iPX7-R1-001 iPX7-R1-001_2_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=1; RAW_FILE_NAME=iPX7-R1-001_2_Gln.zip SUBJECT_SAMPLE_FACTORS iPX7-R1-001 iPX7-R1-001_3_Gln disease_state:sPD | 13C_label:Glutamine gender=male; years_of_illness=1; RAW_FILE_NAME=iPX7-R1-001_3_Gln.zip SUBJECT_SAMPLE_FACTORS i88H-R1-002 i88H-R1-002_1_Gln disease_state:sPD | 13C_label:Glutamine gender=female; years_of_illness=6; RAW_FILE_NAME=i88H-R1-002_1_Gln.zip SUBJECT_SAMPLE_FACTORS i88H-R1-002 i88H-R1-002_2_Gln disease_state:sPD | 13C_label:Glutamine gender=female; years_of_illness=6; RAW_FILE_NAME=i88H-R1-002_2_Gln.zip SUBJECT_SAMPLE_FACTORS i88H-R1-002 i88H-R1-002_3_Gln disease_state:sPD | 13C_label:Glutamine gender=female; years_of_illness=6; RAW_FILE_NAME=i88H-R1-002_3_Gln.zip SUBJECT_SAMPLE_FACTORS blank blank_1_Glc disease_state:blank | 13C_label:Glucose gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_1_Glc.zip SUBJECT_SAMPLE_FACTORS blank blank_2_Glc disease_state:blank | 13C_label:Glucose gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_2_Glc.zip SUBJECT_SAMPLE_FACTORS blank blank_3_Glc disease_state:blank | 13C_label:Glucose gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_3_Glc.zip SUBJECT_SAMPLE_FACTORS blank blank_1_Gln disease_state:blank | 13C_label:Glutamine gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_1_Gln.zip SUBJECT_SAMPLE_FACTORS blank blank_2_Gln disease_state:blank | 13C_label:Glutamine gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_2_Gln.zip SUBJECT_SAMPLE_FACTORS blank blank_3_Gln disease_state:blank | 13C_label:Glutamine gender=blank; years_of_illness=blank; RAW_FILE_NAME=blank_3_Gln.zip #COLLECTION CO:COLLECTION_SUMMARY Neuronal precursor cells differentiated from patient derived induced pluripotent CO:COLLECTION_SUMMARY stem cells were seeded on Geltrex coated 6-well plates containing neuronal CO:COLLECTION_SUMMARY precursor maintenance medium at a density of 1,000,000 cells/well with six CO:COLLECTION_SUMMARY replicates per cell line. hNPCs were cultured at 37 °C, 7 % CO2, 21 % O2 for at CO:COLLECTION_SUMMARY least 72 h. CO:SAMPLE_TYPE Neurons CO:STORAGE_CONDITIONS -80? #TREATMENT TR:TREATMENT_SUMMARY Growth medium was replaced by a labeling medium containing the respective TR:TREATMENT_SUMMARY stable-isotope tracer instead of its unlabeled variant. Cells were cultured with TR:TREATMENT_SUMMARY either 1.25 mM [U-13C]-glutamine or 21.25 mM [U-13C]-glucose for 24 h. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Subsequently, cell culture supernatant was stored for profiling the SP:SAMPLEPREP_SUMMARY extracellular metabolome. Three replicates per cell line and blanks were washed SP:SAMPLEPREP_SUMMARY with 0.9% NaCl and quenched with ice-cold methanol and ice-cold ddH2O SP:SAMPLEPREP_SUMMARY (containing 1 µg/ml D6-glutaric acid as internal standard). Cells were scraped SP:SAMPLEPREP_SUMMARY and extracts were added into tubes containing ice-cold chloroform. Following SP:SAMPLEPREP_SUMMARY vortexing at 1,400 rpm for 20 min at 4°C and centrifugation at 17,000 g for 5 SP:SAMPLEPREP_SUMMARY min at 4°C, 300 µl of the polar phase were transferred into GC glass vials SP:SAMPLEPREP_SUMMARY with microinsert and dried under vacuum at 4°C. Dried extracts were derivatized SP:SAMPLEPREP_SUMMARY using equal amounts of methoxylamine (20 mg/ml in pyridine) and MTBSTFA. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B gas chromatograph CH:COLUMN_NAME 30 m DB-35 ms and 5 m Duruguard capillary column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977 MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS One microliter sample was injected into an SSL injector at 270 °C in a split or MS:MS_COMMENTS splitless mode. GC-MS analysis was performed using an Agilent 7890B gas MS:MS_COMMENTS chromatograph equipped with a 30 m DB-35 ms and 5 m Duruguard capillary column. MS:MS_COMMENTS Metabolites were detected in selected ion mode by an Agilent 5977 MSD system. MS:MS_COMMENTS The MetaboliteDetector software was used to analyze chromatograms, calculate MS:MS_COMMENTS mass isotopomer distributions (MIDs) and perform relative comparison of MS:MS_COMMENTS metabolite levels. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Mass isotopomer distributions MS_METABOLITE_DATA_START Samples i1JF-R1-018_1_Glc i1JF-R1-018_2_Glc i1JF-R1-018_3_Glc iG3G-R1-039_1_Glc iG3G-R1-039_2_Glc iG3G-R1-039_3_Glc i1E4-R1-003_1_Glc i1E4-R1-003_2_Glc i1E4-R1-003_3_Glc iO3H-R1-005_1_Glc iO3H-R1-005_2_Glc iO3H-R1-005_3_Glc i82A-R1-002_1_Glc i82A-R1-002_2_Glc i82A-R1-002_3_Glc iJ2C-R1-015_1_Glc iJ2C-R1-015_2_Glc iJ2C-R1-015_3_Glc iM89-R1-005_1_Glc iM89-R1-005_2_Glc iM89-R1-005_3_Glc iC99-R1-007_1_Glc iC99-R1-007_2_Glc iC99-R1-007_3_Glc iR66-R1-007_1_Glc iR66-R1-007_2_Glc iR66-R1-007_3_Glc iAY6-R1-003_1_Glc iAY6-R1-003_2_Glc iAY6-R1-003_3_Glc iPX7-R1-001_1_Glc iPX7-R1-001_2_Glc iPX7-R1-001_3_Glc i88H-R1-002_1_Glc i88H-R1-002_2_Glc i88H-R1-002_3_Glc i1JF-R1-018_1_Gln i1JF-R1-018_2_Gln i1JF-R1-018_3_Gln iG3G-R1-039_1_Gln iG3G-R1-039_2_Gln iG3G-R1-039_3_Gln i1E4-R1-003_1_Gln i1E4-R1-003_2_Gln i1E4-R1-003_3_Gln iO3H-R1-005_1_Gln iO3H-R1-005_2_Gln iO3H-R1-005_3_Gln i82A-R1-002_1_Gln i82A-R1-002_2_Gln i82A-R1-002_3_Gln iJ2C-R1-015_1_Gln iJ2C-R1-015_2_Gln iJ2C-R1-015_3_Gln iM89-R1-005_1_Gln iM89-R1-005_2_Gln iM89-R1-005_3_Gln iC99-R1-007_1_Gln iC99-R1-007_2_Gln iC99-R1-007_3_Gln iR66-R1-007_1_Gln iR66-R1-007_2_Gln iR66-R1-007_3_Gln iAY6-R1-003_1_Gln iAY6-R1-003_2_Gln iAY6-R1-003_3_Gln iPX7-R1-001_1_Gln iPX7-R1-001_2_Gln iPX7-R1-001_3_Gln i88H-R1-002_1_Gln i88H-R1-002_2_Gln i88H-R1-002_3_Gln Factors disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:ctrl | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:sPD | 13C_label:Glucose disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:ctrl | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine disease_state:sPD | 13C_label:Glutamine a-Ketoglutarate_346_M0 0.623715032 0.626087934 0.646542068 0.599533587 0.60657091 0.619326097 0.678304325 0.692075478 0.722291915 0.616342686 0.606812862 0.623713581 0.56770911 0.546857659 0.537747184 0.636942135 0.663954371 0.656007685 0.617313971 0.634323939 0.617489327 0.600792563 0.613951861 0.635122571 0.584548256 0.542823138 0.574701878 0.542025499 0.592388698 0.559844331 0.582601236 0.573413564 0.560701333 0.516458938 0.217176274 0.195781504 0.238073563 0.215092982 0.219272801 0.277997506 0.290678433 0.281395214 0.233312451 0.093338831 0.231976628 0.383866431 0.389020518 0.247974904 0.261299731 0.249281629 0.234099141 0.240968022 0.239350115 0.261296086 0.282059506 0.271491769 0.225034264 0.22693063 0.240423204 0.260386513 0.232349046 0.231357008 0.149457061 0.160063742 0.159497918 0.165363804 0.174152786 0.164911327 a-Ketoglutarate_346_M1 0.011843547 0.009439749 0.005297907 0.013962827 0.011683335 0.014111984 0.008355744 0.008246768 0.004966718 0.010757428 0.009723936 0.010352639 0.017356189 0.017056549 0.019109092 0.01092769 0 0.00162626 0.012816838 0.010563527 0.010469586 0.011130789 0.003917701 0.003008336 0 0 0 0.005509383 0.002860964 0.013082854 0.005020671 0.009376194 0 0 0.063917379 0.06006759 0.069673385 0.044364282 0.046588174 0.043667295 0.046232255 0.042714419 0.055510863 0.067850233 0.059089474 0.083708243 0.083003153 0.040342893 0.0445187 0.045382759 0.064094037 0.063422212 0.065619873 0.023632257 0.036957832 0.023999049 0.01495133 0.026044364 0.018419279 0.023339884 0.017255356 0.021648154 0.043438612 0.046089435 0.043258261 0.038967319 0.035546945 0.036667537 a-Ketoglutarate_346_M2 0.216802706 0.224924221 0.216869131 0.201953726 0.199153163 0.207008891 0.192864112 0.185513459 0.17282219 0.208231485 0.211397945 0.204062342 0.225227124 0.234156931 0.234083777 0.205288966 0.217221038 0.208761719 0.218394459 0.214987488 0.215523005 0.199487048 0.190921728 0.188679202 0.212913879 0.199736606 0.193759326 0.195886912 0.226796645 0.219619062 0.227001777 0.197678509 0.239778355 0.221206723 0.080363017 0.080341183 0.081698392 0.070663949 0.071783062 0.063672083 0.06650446 0.06249918 0.07221523 0 0.073679885 0.076416447 0.077530198 0.068677882 0.072108 0.070734494 0.074297937 0 0.074567014 0.068132552 0.070383871 0.066304277 0 0.051655407 0.05461001 0.052128804 0.04180372 0.050084367 0.072842541 0.074637349 0.075970015 0.067778287 0.070703636 0.066952852 a-Ketoglutarate_346_M3 0.0439096 0.041514399 0.035836496 0.050914131 0.053757975 0.048222363 0.03759004 0.033603488 0.029536951 0.04614364 0.048543313 0.043537299 0.059838634 0.063345503 0.067022881 0.041419824 0.02957042 0.040406776 0.047010653 0.041851856 0.047038941 0.049993718 0.054480509 0.042332929 0.052572033 0.057337107 0.05469528 0.055574963 0.051751054 0.062341782 0.04838954 0.059888096 0 0.062006738 0.169305243 0.167959817 0.172139412 0.150854198 0.152922262 0.13910209 0.143425826 0.142169744 0.15298346 0.171685734 0.158976385 0.139983516 0.141073843 0.139504102 0.148214929 0.149095667 0.164894231 0.2038785 0.167484313 0.129153296 0.137596437 0.121548654 0.134770313 0.126294475 0.12868742 0.120419427 0.126930477 0.124562435 0.161763476 0.163639175 0.166253266 0.152412299 0.141302704 0.144434056 a-Ketoglutarate_346_M4 0.067931082 0.067722924 0.062822371 0.083450199 0.082658692 0.075154749 0.054288848 0.053624697 0.046732769 0.074660771 0.076887398 0.074441901 0.083946811 0.089169975 0.0919349 0.067216532 0.058433536 0.063233665 0.067064531 0.066447991 0.068731351 0.083838209 0.081901605 0.079779223 0.091267156 0.116288703 0.100974066 0.121207558 0.08073073 0.090969414 0.089864432 0.093659592 0.126660826 0.116180389 0.018505836 0.018673985 0.0172901 0.0189849 0.021578642 0.018665882 0.017175135 0.017861991 0.019873989 0 0.018834677 0.013516958 0.011718819 0.020957194 0.017257681 0.020082852 0.01888007 0.017744918 0.016527965 0.019067014 0.018290292 0.017624865 0.015740827 0.020948678 0.017000102 0.020621977 0.008596061 0.021396594 0.024428756 0.022601981 0.0232496 0.023365636 0.027249094 0.025723228 a-Ketoglutarate_346_M5 0.035798032 0.030310773 0.032632028 0.05018553 0.046175925 0.036175916 0.028596931 0.026936111 0.023649457 0.04386399 0.046634546 0.043892238 0.045922131 0.049413384 0.050102166 0.038204853 0.030820634 0.029963895 0.037399547 0.031825199 0.040747789 0.054757674 0.054826596 0.051077738 0.058698676 0.083814446 0.075869449 0.079795685 0.045471909 0.054142556 0.047122343 0.065984045 0.072859486 0.084147213 0.450732251 0.47717592 0.421125148 0.50003969 0.487855059 0.456895144 0.43598389 0.453359453 0.466104007 0.667125202 0.457442952 0.302508405 0.297653468 0.482543025 0.456600959 0.465422598 0.443734584 0.473986348 0.43645072 0.498718795 0.454712063 0.499031385 0.609503267 0.548126446 0.540859985 0.523103395 0.573065341 0.550951442 0.548069554 0.532968318 0.531770941 0.552112655 0.551044835 0.561310999 Alanine_260_M0 0.114305893 0.149341479 0.12891541 0.122111795 0.163130578 0.173040098 0.164152139 0.165196773 0.180788309 0.114943182 0.140198819 0.143177778 0.159138142 0.141621553 0.158250107 0.163496927 0.201302499 0.20541366 0.131602315 0.108960506 0.145018982 0.173930516 0.2077082 0.169495745 0.189207035 0.191164234 0.188821423 0.209065704 0.184828244 0.149100115 0.132638787 0.152337119 0.152669693 0.158966107 0.15752661 0.98293507 0.979959019 0.979659746 0.97377643 0.972881004 0.986789451 0.983566782 0.984432377 0.981575891 0.970175345 0.97577108 0.982059698 0.987926707 0.969273146 0.976617289 0.977640252 0.97650431 0.972738911 0.96904335 0.969795399 0.968818913 0.960791869 0.964255699 0.976849118 0.968055387 0.982102645 0.973039939 0.976627008 0.972021861 0.977929257 0.972203374 0.979216423 0.92687351 0.9650227 Alanine_260_M1 0.018052693 0.012064442 0.01244589 0.021606369 0.013544535 0.008361703 0.018830512 0.015742769 0.014285834 0.019145557 0.013250143 0.008880261 0.013141798 0.017534749 0.012455856 0.015497892 0.008248364 0.007732093 0.019000372 0.0180752 0.012498252 0.015146309 0.009288818 0.011251051 0.008506911 0.005721236 0.006287035 0.00470092 0.004885242 0.009115191 0.012219841 0.007011955 0.010468867 0.005214265 0.005461483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Alanine_260_M2 0.040656825 0.037413678 0.037954756 0.042765443 0.039273783 0.037375529 0.039387619 0.039338758 0.037650551 0.039324017 0.038149869 0.037485993 0.042710569 0.044051717 0.043204398 0.040124557 0.036365226 0.037119893 0.040485663 0.040116371 0.038944877 0.042281853 0.04099931 0.035764731 0.035626659 0.033508611 0.03238141 0.031524428 0.032571439 0.034246772 0.037003205 0.034055987 0.033760091 0.031787359 0.032391551 0.000121742 0 0.00223123 0.001553416 0.004933425 0 0 0.00034157 0 0.008318443 0.006428897 0 0 0 0 0.004380242 0.004027097 0.005091363 0.006840635 0.00466838 0.007877517 0.010657367 0.007648219 0.000211605 0.0072199 0 0.005484362 0.001707075 0.006254453 0.000549084 0.003221905 0 0.009598942 0.008652177 Alanine_260_M3 0.826984589 0.801180401 0.820683943 0.813516394 0.784051104 0.78122267 0.777629729 0.7797217 0.767275305 0.826587243 0.80840117 0.810455969 0.785009491 0.796791981 0.786089639 0.780880624 0.754083911 0.749734354 0.80891165 0.832847923 0.803537889 0.768641322 0.742003671 0.783488473 0.766659395 0.769605919 0.772510132 0.754708947 0.777715076 0.807537922 0.818138167 0.806594939 0.803101349 0.804032268 0.804620355 0.016943189 0.020040981 0.018109024 0.024670155 0.022185571 0.013210549 0.016433218 0.015226053 0.018424109 0.021506212 0.017800024 0.017940302 0.012073293 0.030726854 0.023382711 0.017979506 0.019468592 0.022169725 0.024116015 0.025536221 0.023303571 0.028550764 0.028096082 0.022939277 0.024724713 0.017897355 0.021475699 0.021665918 0.021723686 0.021521659 0.024574721 0.020783577 0.063527547 0.026325123 Aspartate_418_M0 0.596167641 0.60755581 0.619805715 0.533689829 0.532200512 0.536088101 0.627612889 0.632931502 0.642419555 0.576189882 0.57056427 0.575015519 0.546284437 0.533157625 0.521892054 0.573071887 0.578615654 0.579498119 0.584720357 0.586537383 0.582801754 0.536645697 0.533234487 0.523660765 0.515670908 0.52740374 0.457331789 0.485286 0.444164209 0.574064242 0.565018471 0.588330676 0.536149623 0.529567 0.528935993 0.447851374 0.427057809 0.475497565 0.406276358 0.407318798 0.512591935 0.510972011 0.509350896 0.438914348 0.410511941 0.441695854 0.560956511 0.562153972 0.460304792 0.472416986 0.456600027 0.440109445 0.438321399 0.422477966 0.489039006 0.488922305 0.501509732 0.441481888 0.44351906 0.449185747 0.49256076 0.483227086 0.452265967 0.320144753 0.32751279 0.328767145 0.32355198 0.322295501 0.310975102 Aspartate_418_M1 0.029902448 0.028821799 0.027172145 0.03136512 0.032622344 0.031139462 0.027223651 0.025056076 0.024186154 0.027491073 0.029036907 0.027763519 0.040340825 0.042013414 0.042674047 0.029631406 0.028583198 0.030493067 0.031012967 0.028306119 0.030574315 0.025914411 0.03093745 0.02096468 0.025130902 0.017322292 0.019755521 0.01783634 0.022600415 0.028226518 0.034719335 0.021373343 0.030720637 0.031110587 0.026293168 0.069572007 0.064555364 0.070668703 0.053250721 0.056171989 0.048646917 0.054443964 0.050175513 0.066730163 0.059766607 0.067946064 0.083896754 0.084610933 0.049891658 0.054979024 0.054426836 0.071602788 0.069161278 0.075555117 0.032833773 0.043728292 0.03254109 0.030981215 0.033204325 0.036918534 0.031921137 0.02550598 0.030673495 0.05645488 0.059536851 0.061787244 0.057178169 0.048340001 0.052136409 Aspartate_418_M2 0.154850944 0.154253709 0.149235539 0.161608549 0.164482194 0.161896528 0.151441777 0.144726297 0.137640134 0.15035308 0.153099489 0.146800234 0.188422362 0.193585937 0.195647226 0.158241791 0.159252234 0.159662853 0.165304626 0.159984809 0.163192483 0.145309749 0.154094094 0.139981177 0.152939583 0.143229076 0.149266454 0.146971848 0.150471244 0.169695343 0.171111569 0.16094847 0.160862307 0.167291794 0.161710761 0.133533786 0.134357034 0.127857156 0.130169402 0.131286407 0.110097895 0.113659824 0.110948608 0.128023037 0.127907499 0.127649816 0.11757034 0.117145825 0.120258338 0.120928467 0.123020406 0.135705573 0.133478838 0.139811052 0.105208968 0.113761169 0.09978917 0.099662681 0.107452049 0.108981287 0.097830494 0.095396822 0.10033132 0.146205237 0.14758223 0.148478958 0.14166788 0.137582307 0.138930039 Aspartate_418_M3 0.180282107 0.170423015 0.165083031 0.213475932 0.210450106 0.21154417 0.158066949 0.162317747 0.164088712 0.194354582 0.192425585 0.197929657 0.164977672 0.169767871 0.176011695 0.191112526 0.189523773 0.184649409 0.175327569 0.182585354 0.178729534 0.237671448 0.222232297 0.257523515 0.240714393 0.254407948 0.285787859 0.265504336 0.29188632 0.173578848 0.168594503 0.173875542 0.199573302 0.200964589 0.200310188 0.122347819 0.134790457 0.116102283 0.14600426 0.142196723 0.112143905 0.104377485 0.112614512 0.130715574 0.151569743 0.128517679 0.070478977 0.069749068 0.137200764 0.124472607 0.129921847 0.110493822 0.110801455 0.112068905 0.153116622 0.138608885 0.154408953 0.15772394 0.14338222 0.141034782 0.130678268 0.132179484 0.138143345 0.181626719 0.174712831 0.169185662 0.181825351 0.198126475 0.195415867 Aspartate_418_M4 0.03879686 0.038945668 0.03870357 0.05986057 0.060244844 0.059331739 0.035654735 0.034968378 0.031665445 0.051611382 0.054873748 0.05249107 0.059974704 0.061475152 0.063774977 0.04794239 0.044025141 0.045696551 0.043634481 0.042586335 0.044701913 0.054458696 0.059501672 0.057869862 0.065544213 0.057636944 0.087858377 0.084401476 0.090877812 0.054435049 0.060556122 0.055471969 0.072694131 0.07106603 0.082749891 0.226695014 0.239239336 0.209874293 0.26429926 0.263026083 0.216519348 0.216546715 0.216910471 0.235616877 0.25024421 0.234190587 0.167097418 0.166340202 0.232344447 0.227202917 0.236030883 0.242088372 0.24823703 0.250086959 0.219801631 0.21497935 0.211751056 0.270150276 0.272442346 0.263879649 0.247009342 0.263690628 0.278585874 0.295568411 0.290655298 0.291780991 0.29577662 0.293655716 0.302542584 BHB_275_M0 1 0.497697777 0.998885417 0.999074842 0.998765925 0.99911481 0.999095459 0.998932767 0.998899275 0.998968729 1 1 1 1 0.998861738 0.523305787 1 0.999066872 1 0.998801446 0.998894409 0.999049716 0.998888686 0.998967436 0.999036215 0.999041229 0.540235379 0.99982035 0.99873649 0.99677997 0.999096546 0.999050782 0.999056541 1 0.999164426 0.999226369 1 0.999045001 0.999068773 1 1 0.719002429 0.999300831 0.999039383 0.999074495 0.674251919 0.998871421 0.999055457 0.999228955 0.679281758 0.99910255 0.667923334 1 BHB_275_M1 0 0.154428249 0 0 0 0 0 0 0 0 0 0 0 0 0 0.343325562 0 0 0 0 0 0 0 0 0 0 0.300776117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.24952754 0 0 0 0.319828487 0 0 0 0.23008607 0 0.241431072 0 BHB_275_M2 0 0.187869724 0 0 0 0 0 0 0 0 0 0 0 0 0 0.133368651 0 0 0 0 0 0 0 0 0 0 0.100960378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.030984584 0 0 0 0 0 0 0 0.090632171 0 0.090645594 0 BHB_275_M3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00017965 0 0.000140777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 BHB_275_M4 0 0.160004249 0.001114583 0.000925158 0.001234075 0.00088519 0.000904541 0.001067233 0.001100725 0.001031271 0 0 0 0 0.001138262 0 0 0.000933128 0 0.001198554 0.001105591 0.000950284 0.001111314 0.001032564 0.000963785 0.000958771 0.058028126 0 0.00126351 0.003079253 0.000903454 0.000949218 0.000943459 0 0.000835574 0.000773631 0 0.000954999 0.000931227 0 0 0.000485447 0.000699169 0.000960617 0.000925505 0.005919594 0.001128579 0.000944543 0.000771045 0 0.00089745 0 0 Citrate_591_M0 0.297382803 0.289277455 0.296334862 0.255439343 0.256004343 0.251293704 0.299717015 0.305842359 0.322317162 0.258918921 0.252225693 0.261106015 0.24754813 0.235669231 0.227928762 0.289808126 0.303555926 0.297758766 0.277018445 0.275174932 0.270556161 0.291769257 0.284227293 0.261215252 0.230878515 0.241204051 0.183200955 0.179036779 0.197393634 0.250880524 0.237061499 0.240610724 0.210611557 0.200077736 0.199873556 0.362289538 0.343651424 0.378908374 0.369763572 0.372445344 0.475609917 0.471664676 0.471954047 0.386674179 0.355579611 0.383521184 0.523256157 0.520826596 0.414579221 0.41980124 0.408308598 0.380641302 0.373829843 0.38418245 0.431522822 0.434955753 0.450062166 0.407791142 0.402553853 0.410183746 0.454175283 0.43121184 0.418773651 0.261938443 0.269666467 0.272991121 0.296520361 0.28348025 0.285701346 Citrate_591_M1 0.017970787 0.017938193 0.015870722 0.018944688 0.018872192 0.016864846 0.018650994 0.018349383 0.015222805 0.015543399 0.016308422 0.015975912 0.022140897 0.023538372 0.022548828 0.019584326 0.015559512 0.018464924 0.020471729 0.019663314 0.019869982 0.015560807 0.021044363 0.012458637 0.015059355 0.015341962 0.011902435 0.013527491 0.009377513 0.011234441 0.019462715 0.018867981 0.013187197 0.013382872 0.010815447 0.082987235 0.076210367 0.088955185 0.055343191 0.058365477 0.051949329 0.05720165 0.052506677 0.071448724 0.062884975 0.075782318 0.094504313 0.097685578 0.044595262 0.055955242 0.05651762 0.082278192 0.082459665 0.081875494 0.031179944 0.044704439 0.029224734 0.024448228 0.035184842 0.036618711 0.034617551 0.032478817 0.030556253 0.056515297 0.060317979 0.062527069 0.057725171 0.044303227 0.052754645 Citrate_591_M2 0.300209247 0.303731472 0.304030331 0.283798859 0.283948479 0.288057735 0.316228065 0.31673319 0.31161131 0.282982166 0.280066248 0.278890285 0.298061941 0.296061275 0.290744396 0.297955322 0.301404291 0.296894202 0.312374683 0.313659833 0.309096606 0.264921206 0.25879005 0.266037847 0.272394113 0.273334792 0.244939177 0.249621623 0.239836634 0.299221706 0.291938233 0.291448389 0.262863242 0.264149006 0.256926044 0.089713063 0.08956239 0.090056178 0.077687755 0.071037224 0.062571849 0.065525015 0.060384137 0.080699969 0.072440272 0.075880435 0.063758468 0.058002561 0.076311444 0.070212285 0.06873895 0.087329929 0.085885732 0.082907278 0.06427015 0.066760551 0.051726198 0.047350028 0.051088414 0.04893127 0.055224131 0.052128723 0.056125473 0.08977922 0.080531455 0.084712093 0.077371672 0.093491826 0.080154581 Citrate_591_M3 0.113694938 0.116030368 0.114966707 0.12175989 0.124795451 0.123718965 0.116456343 0.113345764 0.114709126 0.117864988 0.119230552 0.115885599 0.118930391 0.120990735 0.124381583 0.117838276 0.115581676 0.119881614 0.115889338 0.115642463 0.118889302 0.12434209 0.129738219 0.122163096 0.128912026 0.124395872 0.123345853 0.128836002 0.123133333 0.122759563 0.119916899 0.121979558 0.127313864 0.125949897 0.12796424 0.16361817 0.171997535 0.158743695 0.166162728 0.168938977 0.140313024 0.137497001 0.143565449 0.157807133 0.17269577 0.161757003 0.119172763 0.123041704 0.162821111 0.156237686 0.159396578 0.149348917 0.153865959 0.152504191 0.160409174 0.158815608 0.16151138 0.157481541 0.161048512 0.163012531 0.147453563 0.151460371 0.150059593 0.195684412 0.197046865 0.194316985 0.185073592 0.182782586 0.185063239 Citrate_591_M4 0.123702345 0.130077187 0.12543127 0.137529821 0.139087892 0.137352343 0.118218321 0.113109007 0.108388888 0.133997643 0.137410347 0.130906199 0.153637479 0.159694752 0.164064071 0.126533678 0.124908419 0.125404667 0.130765559 0.128904544 0.132840089 0.127574918 0.133971275 0.126795142 0.140154295 0.13298579 0.152520754 0.153616986 0.149141481 0.15391839 0.155968766 0.15369677 0.170960997 0.172657774 0.172513793 0.193554747 0.197683033 0.184953254 0.197658666 0.19295798 0.175624293 0.17801365 0.176019335 0.190416511 0.201621336 0.188491361 0.127441763 0.127061551 0.173457766 0.170015676 0.17514399 0.208235387 0.20828248 0.200121154 0.158996418 0.152272206 0.156439451 0.199237757 0.197366712 0.190386954 0.19322901 0.198963308 0.210902529 0.21003827 0.207725954 0.21463829 0.204456377 0.19979662 0.194133155 Citrate_591_M5 0.125210448 0.122751615 0.124433838 0.148560685 0.145519242 0.148463756 0.110538135 0.112340795 0.109065057 0.154134517 0.157801738 0.159700254 0.12452251 0.127547557 0.131850746 0.124354835 0.117864801 0.120812914 0.119316321 0.123909916 0.124623227 0.149523807 0.143096837 0.180385407 0.174037719 0.178813914 0.22520081 0.216893902 0.224399373 0.130869859 0.13834929 0.138674765 0.165381553 0.171967608 0.176192124 0.10495908 0.117402865 0.096159971 0.130239557 0.131653096 0.091438075 0.088270577 0.091814027 0.108926033 0.134778036 0.109612166 0.069632936 0.07153338 0.126400166 0.12777787 0.128097599 0.087900858 0.092826189 0.093305064 0.151987471 0.142123053 0.150784485 0.163691303 0.150388194 0.149936841 0.11350767 0.1329636 0.130155625 0.181332551 0.18239033 0.16517553 0.173415562 0.193063123 0.197018946 Citrate_591_M6 0.021829432 0.020193709 0.01893227 0.033966713 0.031772401 0.03424865 0.020191127 0.020279503 0.018685652 0.036558367 0.036957 0.037535736 0.035158651 0.036498078 0.038481613 0.023925437 0.021125375 0.020782913 0.024163924 0.023044999 0.024124633 0.026307915 0.029131963 0.030944619 0.038563978 0.033923619 0.058890016 0.058467217 0.056718031 0.031115517 0.037302597 0.034721812 0.049681591 0.051815108 0.055714796 0.002878167 0.003492387 0.002223343 0.003144531 0.004601901 0.002493513 0.001827431 0.003756328 0.004027451 0 0.004955533 0.0022336 0.00184863 0.00183503 0 0.003796665 0.004265415 0.002850131 0.005104369 0.001634022 0.00036839 0.000251586 0 0.002369473 0.000929946 0.001792793 0.000793341 0.003426878 0.004711808 0.002320949 0.005638912 0.005437265 0.003082368 0.005174087 Fumarate_287_M0 0.602630744 0.666188867 0.604317609 0.589505206 0.583526626 0.564836675 0.670969847 0.645428779 0.659514815 0.595233205 0.60303202 0.605378123 0.548630586 0.559477888 0.573649784 0.619075328 0.641827122 0.611570108 0.588211419 0.618217833 0.612947171 0.556440944 0.569487898 0.576803496 0.544364083 0.563278163 0.381310259 0.494288668 0.483449413 0.581988221 0.549208708 0.598752583 0.546210912 0.568463749 0.508791456 0.626990948 0.623523281 0.598821837 0.694344662 0.543473714 0.611842124 0.653321698 0.657325671 0.639676181 0.724167047 0.524187236 0.621409906 0.46764986 0.822574681 0.652393498 0.982502083 0.663108924 0.373576854 0.466640172 0.982502083 0.39096061 Fumarate_287_M1 0.029302325 0.035586336 0.036405793 0.039377812 0.037852384 0.035946924 0.030748086 0.031781031 0.033217831 0.034678585 0.037803445 0.035553351 0.047228404 0.046059355 0.043412586 0.037482674 0.035833817 0.034366558 0.037956264 0.03491788 0.035301249 0.037398873 0.031401426 0.034290695 0.033465456 0.028341591 0.0305514 0.030856748 0.028408829 0.043239949 0.042874935 0.042012759 0.041745853 0.04132229 0.042130412 0.106919577 0.117771202 0.075785639 0.057321873 0.047188882 0.086201807 0.081600541 0.092426612 0.096461974 0.056734695 0.052509723 0.100526508 0.090712069 0 0.04930795 0 0.036655603 0.065519522 0.06900997 0 0.04166351 Fumarate_287_M2 0.150518597 0.099701153 0.146921707 0.130796769 0.138888365 0.148809104 0.116997843 0.133237225 0.123339108 0.140532969 0.133119316 0.13225575 0.179333828 0.178058734 0.172827404 0.131062408 0.116604398 0.133346853 0.15296512 0.138006676 0.144189366 0.13682093 0.133748828 0.113628477 0.136182571 0.118788072 0.148830585 0.139590717 0.136897254 0.143275376 0.170238138 0.141881729 0.149360506 0.13543926 0.169621136 0 0 0 0 0.163869369 0 0.022618072 0.02139819 0.08037553 0 0.129106691 0 0.093412417 0 0 0 0 0.096279611 0 0 0.125311292 Fumarate_287_M3 0.168910505 0.171413836 0.171675565 0.18864111 0.189085101 0.19481804 0.152438799 0.154818585 0.151393905 0.183305133 0.179895205 0.183069234 0.163214192 0.157983201 0.15498704 0.167994038 0.16596914 0.176515721 0.172645346 0.168983464 0.165951744 0.209039829 0.211733806 0.218871462 0.222843936 0.234335522 0.32996627 0.249648713 0.263874779 0.175244639 0.176964675 0.167272828 0.185764262 0.189247681 0.201664382 0 0 0 0.000889745 0.087821041 0.06797396 0 0.072043732 0.050358997 0 0.102929218 0 0.106656454 0.003209919 0 0.016312968 0.00175306 0.184000525 0.163946284 0.016312968 0.188499911 Fumarate_287_M4 0.04863783 0.027109808 0.040679325 0.051679103 0.050647525 0.055589258 0.028845425 0.03473438 0.03253434 0.046250107 0.046150013 0.043743542 0.061592989 0.058420821 0.055123187 0.044385551 0.039765523 0.04420076 0.048221852 0.039874146 0.04161047 0.060299424 0.053628043 0.05640587 0.063143955 0.055256652 0.109341487 0.085615154 0.087369726 0.056251814 0.060713544 0.050080101 0.076918467 0.065527021 0.077792614 0.266089476 0.258705518 0.325392524 0.247443721 0.157646993 0.233982108 0.24245969 0.156805794 0.133127317 0.219098258 0.191267133 0.278063586 0.2415692 0.174215401 0.298298551 0.00118495 0.298482412 0.280623487 0.300403575 0.00118495 0.253564676 Glutamate_432_M0 0.615117431 0.609856084 0.625259292 0.601792011 0.599165652 0.599964966 0.670551942 0.681465158 0.700984658 0.616289636 0.599777618 0.626449993 0.694514052 0.632686596 0.535446194 0.627413942 0.627681937 0.62967672 0.616525127 0.625012245 0.610616808 0.621761435 0.607335765 0.634767041 0.578524734 0.610531523 0.558573024 0.578161686 0.541016022 0.594796568 0.573694428 0.591501413 0.596149159 0.581102132 0.558192651 0.222875542 0.202662213 0.240045765 0.22060104 0.229254877 0.287025458 0.297797855 0.29077951 0.243297 0.201070344 0.242426175 0.388784906 0.388862313 0.250311788 0.26147501 0.25846412 0.241386572 0.230368693 0.242870559 0.264412473 0.28599237 0.267209929 0.21224586 0.233285154 0.237349336 0.259688257 0.244492697 0.240058609 0.158636776 0.166920747 0.169621232 0.178445492 0.183798912 0.182749919 Glutamate_432_M1 0.016014229 0.016712599 0.015147679 0.016313511 0.016803584 0.016819336 0.015966484 0.015150679 0.015937804 0.015000256 0.016265329 0.014660384 0.023608804 0.024093899 0.021231977 0.01629087 0.016092999 0.017103075 0.01724342 0.016374416 0.017972734 0.01497957 0.017364498 0.012248265 0.015668047 0.012028374 0.011399419 0.01193905 0.012227965 0.01555913 0.017156429 0.015311627 0.014102083 0.012722524 0.013883254 0.068478344 0.062145492 0.07423985 0.04596056 0.04862852 0.04556218 0.051939022 0.046960414 0.058802387 0.048275298 0.062546224 0.085860487 0.088554789 0.043572616 0.049417862 0.048994463 0.067541583 0.066021626 0.068801252 0.030160859 0.038727191 0.028009323 0.021517845 0.027964366 0.029317755 0.028031327 0.0256278 0.025399781 0.045168176 0.047222578 0.050022166 0.043024323 0.03647768 0.039438236 Glutamate_432_M2 0.214499321 0.217338048 0.21180486 0.195523948 0.198096959 0.19755078 0.187693806 0.181995089 0.173134813 0.202214774 0.207249671 0.196535467 0.270668031 0.264220507 0.23016225 0.19946489 0.200448889 0.201106876 0.211333549 0.208226462 0.213116945 0.182935616 0.184860523 0.175075861 0.198442947 0.186063409 0.180783406 0.174871829 0.186601511 0.203566323 0.208228778 0.20327496 0.175603788 0.180998468 0.184036041 0.081669505 0.080172948 0.083267406 0.072228664 0.073166968 0.064369634 0.066454477 0.065116631 0.073772004 0.070545439 0.075073941 0.076694684 0.077415406 0.072846129 0.071863636 0.07207177 0.076697883 0.075537913 0.077053113 0.068061773 0.072870773 0.066448341 0.051053366 0.056203129 0.057374948 0.054160861 0.052136262 0.052272955 0.075899956 0.076184354 0.077070784 0.069754081 0.071182358 0.069564058 Glutamate_432_M3 0.046491113 0.048328495 0.043421775 0.052849644 0.053625427 0.052467631 0.039557338 0.036787594 0.033309067 0.047372669 0.051202395 0.044416086 0 0.075858263 0.06773485 0.046367969 0.046643912 0.04610607 0.048035741 0.045247078 0.048171498 0.048543916 0.053234235 0.044567172 0.055480334 0.048906446 0.057863177 0.057015443 0.059387937 0.056260203 0.06037933 0.056171079 0.060113541 0.061980731 0.064965336 0.166983986 0.166729522 0.167238814 0.151478437 0.154197842 0.140154059 0.144313058 0.141345776 0.153049341 0.149540034 0.156492594 0.138886741 0.139791742 0.143569147 0.147866847 0.149184645 0.163062664 0.163422992 0.165132888 0.127274722 0.135975301 0.123078295 0.113991091 0.127215175 0.127739074 0.122782644 0.122641945 0.124813645 0.162873035 0.16405873 0.165935028 0.151665516 0.142148955 0.148339292 Glutamate_432_M4 0.070603469 0.070597234 0.068011743 0.083725291 0.081996559 0.082470376 0.056235068 0.055083772 0.049984045 0.074142186 0.077597751 0.072951931 0 0 0.092493547 0.069682832 0.06862222 0.067732857 0.068576349 0.067901554 0.06975625 0.079092481 0.079913605 0.080586661 0.091413628 0.085660887 0.109278187 0.101590721 0.114667955 0.080441086 0.086724816 0.082362764 0.090203386 0.094810344 0.099195208 0.021448369 0.022684131 0.020024227 0.023911421 0.023291471 0.020439391 0.01948 0.020027318 0.021401007 0.023296049 0.020777935 0.015150401 0.014363267 0.023512008 0.021136616 0.021699539 0.020943684 0.021102385 0.020665077 0.023460616 0.021994683 0.022939934 0.025524395 0.024491716 0.02353878 0.023400986 0.023130714 0.023859479 0.026364553 0.025326456 0.025054218 0.025813478 0.028964013 0.026575734 Glutamate_432_M5 0.037274437 0.037167539 0.036354651 0.049795595 0.050311819 0.050726911 0.029995362 0.029517707 0.026649613 0.04498048 0.047907236 0.044986139 0.011209113 0.003140735 0.052931181 0.040779498 0.040510043 0.038274403 0.038285814 0.037238245 0.040365765 0.052686981 0.057291374 0.052755 0.060470309 0.056809361 0.082102787 0.07642127 0.086098609 0.04937669 0.053816218 0.051378157 0.063828044 0.068385802 0.079727511 0.438544254 0.465605693 0.415183939 0.485819879 0.471460322 0.442449278 0.420015588 0.435770351 0.449678261 0.507272836 0.442683132 0.29462278 0.291012483 0.466188312 0.448240028 0.449585462 0.430367615 0.443546392 0.42547711 0.486629558 0.444439682 0.492314178 0.575667443 0.53084046 0.524680107 0.511935926 0.531970583 0.533595531 0.531057504 0.520287134 0.512296572 0.531297111 0.537428082 0.533332761 Glutamine_431_M0 0.994308605 0.994232387 0.994426617 0.994600612 0.994769562 0.157466294 0.85532525 0.994117527 0.994394801 0.994300965 0.994578556 0.994504639 0.121397349 0.100808719 0.093466991 0.089065717 0.113377638 0.127313881 0.120677607 0.123257752 0.116404675 0.151721419 0.147151166 0.076338563 0.037785568 0.090814089 0.108397966 0.114921387 0.089028268 0.107910409 0.081375209 0.083218257 0.092634278 0.089176526 0.084642812 0.023310149 0.071513891 0.052780293 0.06532163 0.065270787 0.07105636 0.061324715 0.082633735 Glutamine_431_M1 0 0 0 0 0 0 0 0 0 0 0 0 0.020886907 0.017386378 0.008940947 0.008271271 0.008923486 0.010416095 0.009702162 0.014509406 0.014446738 0.016861168 0.017207937 0.006039416 0.023288813 0.007407369 0.016116358 0.016585311 0.005419926 0.007247081 0 0.003747624 0.004841434 0.008236282 0.003552367 0.014359759 0.002761937 0.00447864 0.004774004 0.004828675 0.005396068 0.004324767 0.005468813 Glutamine_431_M2 0 0 0 0 0 0 0 0 0 0 0 0 0.030932456 0.027683249 0.016075329 0.015200655 0.015420105 0.016624448 0.01575141 0.022529802 0.021998049 0.019059652 0.017993789 0.01231255 0.022164528 0.013171941 0.021446033 0.022127387 0.013664247 0.014999938 0.020059034 0.009243276 0.010260158 0.016092977 0.008268693 0.013677406 0.007623594 0.009285153 0.009593569 0.010033028 0.01070535 0.010775358 0.011568453 Glutamine_431_M3 0 0 0 0 0 0.007168707 0.019603734 0 0 0 0 0 0.06655456 0.059371911 0.035132171 0.033446047 0.034920368 0.038042772 0.035392834 0.047781333 0.047752845 0.035907714 0.03361591 0.025014991 0 0.02882971 0.047595181 0.049165903 0.027145501 0.029792433 0.019061076 0.021096097 0.023121343 0.034432319 0.020087101 0 0.019064443 0.020904728 0.022297195 0.022978857 0.025090134 0.022688238 0.027313869 Glutamine_431_M4 0.004647436 0.004873285 0.004646408 0.004359313 0.00422146 0.000666544 0.005534237 0.004730294 0.004516336 0.004917579 0.004401922 0.00455954 0.029992502 0.031480894 0.033174388 0.033850126 0.032250469 0.030532469 0.033069541 0.030837396 0.031867488 0.030105292 0.031677767 0.034249776 0 0.033964481 0.031209391 0.032220078 0.033444515 0.031650529 0.030687746 0.033945739 0.033795309 0.032466304 0.033282512 0 0.035333744 0.035338131 0.034632791 0.03534508 0.034116546 0.034508871 0.034056861 Glutamine_431_M5 0.00104396 0.000894328 0.000926975 0.001040075 0.001008978 0.834698456 0.11953678 0.001152179 0.001088863 0.000781457 0.001019521 0.000935821 0.730236225 0.763268849 0.813210173 0.820166183 0.795107934 0.777070335 0.785406447 0.761084312 0.767530205 0.746344755 0.752353431 0.846044704 0.91676109 0.82581241 0.775235072 0.764979933 0.831297544 0.80839961 0.848816936 0.848749008 0.835347479 0.819595592 0.850166514 0.948652685 0.863702391 0.877213056 0.86338081 0.861543574 0.853635542 0.866378051 0.83895827 Glycine_246_M0 0.77063448 0.774082197 0.771684296 0.801540599 0.80004625 0.802018372 0.804963459 0.808232292 0.822057239 0.767460839 0.760352121 0.769684128 0.773725526 0.765957124 0.764808967 0.853888724 0.85970768 0.852860908 0.791208833 0.786220472 0.786270861 0.834886724 0.827733798 0.887773982 0.870970676 0.883163705 0.909868029 0.908533173 0.907335415 0.771909809 0.762544272 0.774867225 0.846458306 0.845045773 0.842818103 0.998453294 0.997791864 0.997335227 0.998480231 0.99686925 0.999010834 0.99759907 0.995712401 0.998561642 0.998641099 0.995247147 0.992490719 0.994654532 0.996226519 0.999210413 0.996024297 0.997824421 0.99940893 0.996672185 0.999652243 0.998324191 0.999098934 0.999380598 0.999408682 0.999892463 0.997580147 0.999481647 0.998250758 0.995891478 0.998707907 0.997036327 0.99907357 0.985578126 0.990550796 Glycine_246_M1 0.015185098 0.013275288 0.013761857 0.010014814 0.009393373 0.008325981 0.009479724 0.010655676 0.009588142 0.012982382 0.016737831 0.015848274 0.020329795 0.022119954 0.022868591 0.006989929 0.005082441 0.006250423 0.011380678 0.011896441 0.011975973 0.004628709 0.007432134 0.002802497 0.002972299 0.00102131 0.001899135 0.001460793 0.00340091 0.007006313 0.010431914 0.007341154 0.003560173 0.001730807 0.003748356 0 0.000622051 0.00102253 0 0.001530693 0 0.000897982 0.002451195 0 0 0.002910654 0.003578852 0.003096067 0 0 0.001766766 0 0 0.001266878 0 0 0 0 0 0 0 0 0 0.00226629 0 0.001170964 0 0 0.005005834 Glycine_246_M2 0.214180421 0.212642515 0.214553847 0.188444587 0.190560377 0.189655647 0.185556817 0.181112032 0.168354619 0.219556779 0.222910048 0.214467597 0.205944679 0.211922922 0.212322442 0.139121347 0.135209879 0.140888668 0.197410489 0.201883086 0.201753166 0.160484566 0.164834067 0.109423521 0.126057025 0.115814986 0.088232836 0.090006033 0.089263675 0.221083878 0.227023813 0.217791621 0.149981521 0.15322342 0.153433542 0.001546706 0.001586084 0.001642243 0.001519769 0.001600058 0.000989166 0.001502949 0.001836405 0.001438358 0.001358901 0.001842199 0.003930429 0.002249401 0.003773481 0.000789587 0.002208937 0.002175579 0.00059107 0.002060937 0.000347757 0.001675809 0.000901066 0.000619402 0.000591318 0.000107537 0.002419853 0.000518353 0.001749242 0.001842232 0.001292093 0.001792709 0.00092643 0.014421874 0.00444337 Lactate_261_M0 0.310099602 0.310126646 0.310657876 0.310107175 0.310667272 0.114744649 0.310661862 0.310639198 0.137738316 0.310651753 0.310144968 0.310156542 0.068147301 0.310133601 0.310273485 0.117966083 0.127753806 0.128005151 0.310103951 0.310639508 0.310648681 0.127865216 0.310668005 0.126975292 0.136403302 0.128466732 0.31068027 0.051033405 0.047999432 0.035407789 0.310121032 0.119136106 0.310648699 0.112311396 0.114234053 0.937437955 0.935445694 0.444117525 0.509787774 0.84368972 0.984994638 0.847205853 0.934128479 0.935388856 0.933656722 0.937269461 0.932083271 0.959037394 0.972430505 0.928256476 0.826557805 0.865487883 0.975464567 0.972728177 0.97819878 0.973731967 0.514725296 0.975970156 0.968815853 0.974352706 0.982305825 0.93693444 0.51155956 0.836454238 0.935472421 0.932860993 Lactate_261_M1 0.237081027 0.237107172 0.237624442 0.237087835 0.237632848 0.005137623 0.237627823 0.237605636 0.005009076 0.237617636 0.237125039 0.23713573 0.006852371 0.237113205 0.237250076 0.00526817 0.005390601 0.005429419 0.237084534 0.237605874 0.237615896 0.004093532 0.237632694 0.0036581 0.004757704 0.003814066 0.237644645 0.038954811 0.036607917 0.027005861 0.237101335 0.004823685 0.237614246 0.00424554 0.004051969 0.028519489 0.030312197 0.339716383 0.389842983 0.115946285 0.008612948 0.118987975 0.030534552 0.031039073 0.033351394 0.02851 0.034696057 0.008138677 0.007902137 0.031813931 0.12814688 0.103768728 0.005952657 0.008644181 0.005325264 0.005214842 0.393611827 0.00697819 0.008443541 0.007255657 0.010393963 0.028785503 0.39117686 0.118407757 0.029368221 0.029260974 Lactate_261_M2 0.22357412 0.223579909 0.223658421 0.223576537 0.223660768 0.035505811 0.22365271 0.223651558 0.034743213 0.223652574 0.223582131 0.223583021 0.026822391 0.223581229 0.223599387 0.035179219 0.032549545 0.033783617 0.223574378 0.223650783 0.223657055 0.033935719 0.223651307 0.033736326 0.034537143 0.031387776 0.22365252 0.036995115 0.034885003 0.041403065 0.223577195 0.034176496 0.223651733 0.032950699 0.033916844 0.017347388 0.018080188 0.204080257 0.092826099 0.031711569 0.006392414 0.0299514 0.017762512 0.018244024 0.018844233 0.015793633 0.018739638 0.007395489 0.006783417 0.01887446 0.0348483 0.030743389 0.006232281 0.006857311 0.00565772 0.006155555 0.091662877 0.006502949 0.006778799 0.006176765 0.007300213 0.017745708 0.094842224 0.033720735 0.017976798 0.01723292 Lactate_261_M3 0.229245251 0.229186273 0.228059261 0.229228453 0.228039111 0.844611917 0.228057605 0.228103607 0.822509394 0.228078037 0.229147861 0.229124707 0.898177936 0.229171966 0.228877051 0.841586528 0.834306047 0.832781813 0.229237137 0.228103835 0.228078367 0.834105532 0.228047994 0.835630282 0.824301851 0.836331426 0.228022565 0.873016669 0.880507648 0.896183284 0.229200438 0.841863712 0.228085322 0.850492364 0.847797134 0.016695169 0.01616192 0.012085835 0.007543144 0.008652426 0 0.003854773 0.017574456 0.015328047 0.014147651 0.018426905 0.014481034 0.02542844 0.01288394 0.021055132 0.010447016 0 0.012350496 0.011770332 0.010818236 0.014897636 0 0.010548705 0.015961808 0.012214873 0 0.016534349 0.002421357 0.011417271 0.01718256 0.020645114 Lysine_431_M0 0.985101932 0.968932194 0.958316077 0.985105247 0.868941134 0.975804505 0.994798469 0.966081931 0.973136653 0.771964102 0.905987208 0.941085487 0.983204746 0.99167138 0.939661396 0.96674412 0.987492237 0.9941765 0.98914587 0.941175007 0.986868816 0.982159612 0.864855526 0.844475319 0.964367611 0.957453929 0.955199046 0.757174948 0.903830281 0.425458417 0.874292621 0.813942729 0.755563495 0.504356492 0.950245713 0.931471869 0.974969197 0.994678495 0.986338329 0.951064163 0.994744211 0.798591857 Lysine_431_M1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine_431_M2 0 0.015374335 0 0 0.125159715 0.000668362 0 0.028434222 0.021665465 0 0.007218151 0.015506344 0.000155804 0.002798913 0.055049766 0.027692468 0 0 0.00554701 0.024009387 0 0.002127916 0.129177576 0.148989017 0.030210532 0.03811945 0.027388846 0.235317632 0.09146071 0.047886996 0.120188398 0.160246635 0.081566014 0.030528063 0.044489261 0.064144455 0.010448027 0 0 0.043901475 0 0.009201329 Lysine_431_M3 0 0 0 0 0 0 0 0 0 0.024813638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine_431_M4 0.003175695 0.001736996 0 0.002518112 0 0.001977436 0.003460176 0.002332543 0.002377797 0 0 0 0.002285001 0.003207743 0.001331982 0.002406643 0.003170563 0.003988622 0.002978219 0 0.003347444 0.002322321 0 0 0.002235234 0.001353564 0.001343777 0 0 0 0 0 0 0 0.001665899 0.000467311 0.00203162 0.003976495 0.004476688 0.001541505 0.003337216 0 Lysine_431_M5 0.000529508 0.001235757 0.005341922 0.000893335 0.005899151 2.15117E-05 0.001741356 0.003151304 0.002820084 0.024218161 0.011256838 0.009549227 0.00069947 0.002321964 0.003956857 0.003156769 0.000813602 0.001834878 0.002328901 0.00507595 0.000652671 0.000944633 0.005966898 0.006535664 0.003186623 0.003073057 0.001512223 0.005368978 0.004709009 0.072367316 0.005518982 0.004412441 0.023465691 0.062021006 0.003599128 0.003916365 0.001245873 0.00134501 0 0.003492857 0.001918573 0.019650202 Lysine_431_M6 0.011192865 0.012720718 0.036342 0.011483306 0 0.021528186 0 0 0 0.179004099 0.075537802 0.033858942 0.013654978 0 0 0 0.008523599 0 0 0.029739656 0.009131068 0.012445518 0 0 0 0 0.014556108 0.002138442 0 0.454287271 0 0.021398195 0.139404799 0.403094439 0 0 0.011305283 0 0.009184983 0 0 0.172556612 Malate_419_M0 0.579263808 0.570731987 0.583845625 0.533862976 0.531598871 0.528167741 0.618453033 0.62527992 0.635216965 0.567554692 0.550534392 0.567668005 0.540364153 0.523784337 0.513275342 0.564974212 0.5690135 0.572183254 0.572973705 0.576484753 0.567528037 0.511087699 0.5001151 0.497466414 0.482083521 0.492219684 0.414304706 0.418823657 0.413893749 0.527144212 0.514440447 0.52192569 0.48282994 0.481308248 0.474840572 0.341477747 0.32321801 0.351355127 0.3698995 0.373925686 0.462826369 0.460210321 0.460238406 0.351904782 0.322848612 0.345916878 0.497005517 0.497083574 0.419643379 0.42928954 0.42073786 0.365878732 0.359686187 0.363001672 0.451569533 0.460073083 0.459876594 0.414518339 0.419313395 0.42425735 0.461510649 0.45050205 0.437405056 0.268958196 0.272202106 0.272647292 0.261400041 0.267052487 0.266486122 Malate_419_M1 0.032489115 0.034756682 0.030887041 0.032532576 0.032799232 0.033594243 0.028379811 0.026975481 0.025017893 0.030480029 0.03351822 0.029649771 0.041538802 0.043513678 0.044320693 0.030971098 0.030322372 0.030527022 0.033297968 0.030456716 0.033433774 0.028907498 0.032666654 0.023853055 0.030113473 0.024578804 0.025763483 0.027309688 0.02509197 0.036821205 0.040042901 0.03704797 0.039258261 0.035766733 0.037492436 0.0867783 0.080013134 0.09314799 0.056163576 0.058976041 0.051345023 0.05875951 0.05262177 0.074367846 0.063410209 0.077525106 0.096730023 0.097926211 0.052413097 0.058842646 0.058296545 0.084074332 0.081983871 0.084037021 0.036915041 0.045875896 0.034069774 0.030629116 0.037162848 0.037801549 0.036519982 0.033318422 0.032565513 0.062071536 0.063755248 0.06679061 0.057880769 0.050356279 0.052826667 Malate_419_M2 0.160208084 0.165874197 0.157127837 0.164234492 0.168635908 0.167751028 0.152855259 0.146249092 0.139901348 0.154713721 0.161239702 0.150606878 0.190502097 0.195924426 0.199497705 0.162183416 0.162021996 0.163382178 0.167706274 0.163018065 0.16655094 0.156106301 0.164549181 0.151453847 0.16662487 0.155867754 0.164487854 0.167847816 0.163506196 0.187354491 0.18933948 0.185927402 0.183564312 0.185637098 0.182266031 0.159667138 0.158770597 0.160655638 0.136149445 0.137630587 0.116434382 0.121573359 0.117720989 0.144674789 0.142114336 0.147862415 0.133984844 0.133734405 0.127929932 0.127644864 0.130443933 0.151934383 0.150883194 0.153096146 0.111761197 0.118785295 0.107694619 0.102062236 0.110964443 0.111670813 0.104041407 0.102665541 0.103309429 0.157318235 0.158250878 0.160050507 0.149937512 0.144182959 0.144653305 Malate_419_M3 0.187005033 0.186871196 0.187563076 0.210492861 0.207990113 0.211993266 0.16341075 0.165949691 0.166913548 0.198118194 0.200935314 0.202649239 0.168014105 0.173172692 0.176075977 0.192705877 0.190004073 0.187398627 0.180356206 0.185825906 0.185148737 0.244088422 0.236157696 0.264812762 0.248906538 0.261184532 0.296523083 0.287903778 0.299507601 0.187306558 0.190800871 0.191872197 0.212631191 0.21492946 0.217343911 0.141035735 0.154501033 0.132390209 0.159130347 0.155647117 0.133126951 0.123703182 0.132544626 0.155453127 0.181723511 0.154102798 0.082164679 0.080971233 0.146463584 0.133653544 0.136526434 0.124140524 0.126164108 0.123067234 0.162944632 0.145341768 0.165462489 0.16247407 0.145413391 0.14399126 0.134375731 0.135752633 0.138124977 0.1923573 0.186557444 0.180467338 0.209543062 0.222301349 0.220452598 Malate_419_M4 0.04103396 0.041765938 0.040576421 0.058877094 0.058975876 0.058493721 0.036901149 0.035545816 0.032950247 0.049133364 0.053772372 0.049426108 0.059580843 0.063604867 0.066830283 0.049165397 0.048638058 0.046508919 0.045665847 0.04421456 0.047338512 0.05981008 0.066511369 0.062413923 0.072271597 0.066149226 0.098920874 0.098115062 0.098000484 0.061373535 0.065376301 0.063226741 0.081716296 0.08235846 0.08805705 0.271041081 0.283497226 0.262451036 0.278657132 0.273820569 0.236267275 0.235753628 0.236874209 0.273599456 0.289903333 0.274592804 0.190114937 0.190284577 0.253550008 0.250569406 0.253995228 0.273972029 0.281282641 0.276797927 0.236809596 0.229923959 0.232896525 0.290316239 0.287145923 0.282279028 0.263552231 0.277761354 0.288595025 0.319294733 0.319234324 0.320044253 0.321238616 0.316106926 0.315581308 Methionine_320_M0 0.985481175 0.983366391 0.997281581 0.984528491 0.985815173 0.999141117 0.988045233 0.988833804 0.988877112 0.98289198 0.983170939 0.982946479 0.971180839 0.96764861 0.967651372 0.988209036 0.997660752 0.984110946 0.983500183 0.982447918 0.998444218 0.988489367 0.993001676 0.991329428 0.997319401 0.99224334 0.992816138 0.992471784 0.997540159 0.983739347 0.997568782 0.990134791 0.997440077 0.990801142 0.999212825 0.999264694 0.997123492 0.997833107 0.999441804 0.999401741 0.999165719 1 0.999063963 1 1 0.999271057 0.999376662 0.996795666 1 0.999290114 1 0.997207234 0.998224062 0.997793817 0.999378875 0.997719673 0.999234837 1 0.999386494 0.999554184 1 0.998049511 0.997791261 0.999323878 Methionine_320_M1 0 0 0 0.002257341 0 0 0 0 0 0 0 0 0.009943588 0.013287919 0.012191893 0 0 0 0 0.00015214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methionine_320_M2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methionine_320_M3 0.000485115 0 0.002316695 0 0.000185928 0 0.001148023 0 0.001795903 0.002389483 0 0.002103205 0.000442934 0.000194049 0.000593555 0.001750795 0 0.000315889 0.001115561 0.00091346 0.001062067 0.001862249 0.001126304 0.00140031 0 0.000493728 0 0 0 0.001987092 0 0.000722877 0 0.000135767 0.000200034 0 0.002490551 0 0.000558196 0 0.000284946 0 0.000386132 0 0 0 0 0 0 0 0 0 0.001273773 0 0 0 0 0 0 0 0 0.001470566 0 0 Methionine_320_M4 0.01403371 0.016633609 0 0.013214168 0.012305329 0 0.010806745 0.011166196 0.009326985 0.014718537 0.016829061 0.014950317 0.018432639 0.018869421 0.019563179 0.010040169 0 0.015573166 0.015384256 0.016486482 0 0.009648385 0.00587202 0.007270262 0.000769047 0.007262932 0.007183862 0.007528216 0 0.014273561 0 0.009142332 0 0.009063091 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001383193 0 0 0 0.000807395 0 0 0 0.000172567 0 0 0 0 0 0 0 0 Methionine_320_M5 0 0 0.000401724 0 0.001693569 0.000858883 0 0 0 0 0 0 0 0 0 0 0.002339248 0 0 0 0.000493716 0 0 0 0.001911552 0 0 0 0.002459841 0 0.002431218 0 0.002559923 0 0.000587141 0.000735306 0.000385958 0.002166893 0 0.000598259 0.000549335 0 0.000549906 0 0 0.000728943 0.000623338 0.00182114 0 0.000709886 0 0.001985371 0.000502165 0.002206183 0.000621125 0.00210776 0.000765163 0 0.000613506 0.000445816 0 0.000479923 0.002208739 0.000676122 NAA_460_M0 0.741586523 0.760592013 0.633562385 0.742061163 0.745149861 0.739247734 0.739474889 0.870402172 0.732939059 0.658981909 0.652882321 0.671230057 0.673253985 0.759237354 0.693772317 0.691578291 0.677980301 0.650412945 0.676983886 0.608980741 0.607504006 0.543475206 0.528675545 0.646926346 0.774676114 0.543152356 0.504310288 0.558488012 0.597083716 0.498720522 0.598364599 0.610182665 0.581078242 0.534866025 0.600245769 0.599353102 0.565561557 0.559992563 0.446508982 0.470172002 0.642325881 0.646038606 0.667739712 0.878234633 0.637033484 0.447090695 0.460584462 0.434132278 0.586785755 0.51986615 NAA_460_M1 0.019833609 0.026535764 0.02776891 0.016059055 0.01065392 0.023574155 0.020214316 0.002930152 0.034891126 0.029950871 0.03124222 0.028394085 0.030980125 0 0.020932648 0.021995551 0.026693408 0.015756179 0.010193383 0.01605715 0.030444087 0.016701103 0 0.026859424 0 0.025421458 0.032926551 0.020507661 0 0.043449078 0.019577331 0.043188657 0.030559179 0.030851093 0.05762149 0.056392038 0.031718504 0.029431652 0.026351046 0.038096454 0.026356393 0.022113376 0.027912999 0.005422388 0.04317643 0 0 0 0 0.010446496 NAA_460_M2 0.119678095 0.13174244 0.13811435 0.117340787 0.11031721 0.12269085 0.122416198 0.126667676 0.122237896 0.139499799 0.142587479 0.144689097 0.139777678 0.129534754 0.138134495 0.143872947 0.147671178 0.12115144 0.117122588 0.134453041 0.101303558 0.133405348 0.162751848 0.148009907 0.150839384 0.098746518 0.109002531 0.104199501 0.116119683 0.118353675 0.08843645 0.039132313 0.088637485 0.082831937 0.105660777 0.105400408 0.084007497 0.093267558 0.138559829 0.111657496 0.067485703 0.086556982 0 0.116342978 0 0.137334993 0.137441209 0.152210738 0 0.089920427 NAA_460_M3 0.103204664 0.081129783 0.16346743 0.110721279 0.120377401 0.114487261 0.117894597 0 0.109931919 0.135819315 0.137002002 0.129090433 0.140457173 0.111227891 0.129584813 0.132587884 0.123574954 0.184134464 0.18982453 0.214116874 0.260748349 0.260389326 0.304629503 0.140911361 0 0.165521581 0.167242989 0.145660998 0.123491906 0.140847076 0.115095757 0.143637294 0.118530615 0.156907409 0.088658082 0.087846162 0.140575314 0.126337787 0.163199805 0.151420035 0.141911911 0.128789413 0.002758331 0 0.0584248 0.199249038 0.217436129 0.191098818 0.206665527 0.147835531 NAA_460_M4 0.015697109 0 0.037086926 0.013817716 0.013501607 0 0 0 0 0.035748106 0.036285978 0.026596328 0.015531039 0 0.017575727 0.009965328 0.024080159 0.028544972 0.005875614 0.026392195 0 0.046029018 0.003943105 0.037292962 0.074484501 0.167158087 0.186517641 0.171143828 0.163304696 0.198629649 0.178525862 0.163859072 0.181194479 0.194543536 0.147813882 0.15100829 0.178137128 0.19097044 0.225380338 0.228654013 0.121920112 0.116501622 0.301588957 0 0.261365285 0.216325273 0.1845382 0.222558166 0.206548718 0.231931395 Serine_390_M0 0.473827654 0.481065929 0.49128474 0.58465701 0.576702797 0.581563208 0.564187571 0.58406283 0.620904918 0.47536015 0.450647439 0.491112045 0.491187957 0.479977901 0.471365696 0.681783434 0.688148388 0.679161777 0.501624519 0.495834252 0.490783828 0.662677815 0.641973429 0.747397726 0.685616203 0.728826558 0.762221751 0.746057617 0.759426871 0.510036535 0.500768582 0.5207186 0.664803058 0.658222329 0.65505186 0.999182493 0.999607635 0.999025172 0.999340826 1 1 1 1 0.998441329 0.998734597 0.999641742 0.996062433 0.999995469 0.994574152 0.999251276 1 0.997915739 0.998862359 0.99861829 0.999194559 0.999468516 0.99925522 0.999440726 0.999810149 0.999744191 0.998321702 0.999262758 0.999300905 0.999863083 0.999664859 0.999622063 0.999403331 0.975855671 0.996680663 Serine_390_M1 0.206844799 0.20702858 0.198624879 0.170617467 0.175227522 0.170840138 0.19723921 0.184919961 0.165006517 0.208198432 0.223218086 0.200264517 0.219819739 0.227360577 0.231207756 0.084258621 0.082028887 0.085929784 0.217069378 0.218844163 0.222609677 0.120856255 0.134583276 0.090984706 0.12393208 0.100185535 0.09256841 0.10256143 0.095057544 0.193027638 0.198156599 0.186550265 0.125519087 0.129980074 0.130257526 0 0 0 0 0 0 0 0 0 0 0 0.001162369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.006350142 0.001851712 Serine_390_M2 0.100851038 0.097469258 0.097679793 0.098008729 0.099074606 0.098535049 0.099969861 0.099076099 0.091808393 0.099656158 0.102532641 0.097352483 0.109155207 0.110803178 0.1125515 0.048592189 0.047719157 0.048885657 0.099575295 0.100234295 0.099905496 0.073517221 0.0784905 0.052358885 0.063333217 0.055260884 0.045786015 0.0481056 0.046828289 0.100739387 0.102494552 0.099083253 0.074226487 0.074651475 0.075500898 0 0 0 0 0 0 0 0 0 0 0 0.001558255 0 0.00081179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000136917 0 0 0 0.005224912 0.001383844 Serine_390_M3 0.218476509 0.214436234 0.212410587 0.146716793 0.148995075 0.149061605 0.138603358 0.131941111 0.122280172 0.21678526 0.223601834 0.211270955 0.179837097 0.181858344 0.184875047 0.185365755 0.182103568 0.186022781 0.181730809 0.18508729 0.186700999 0.142948709 0.144952795 0.109258684 0.1271185 0.115727023 0.099423824 0.103275354 0.098687297 0.19619644 0.198580266 0.193647882 0.135451368 0.137146122 0.139189716 0.000817507 0.000392365 0.000974828 0.000659174 0 0 0 0 0.001558671 0.001265403 0.000358258 0.001216942 4.53062E-06 0.004614059 0.000748724 0 0.002084261 0.001137641 0.00138171 0.000805441 0.000531484 0.00074478 0.000559274 0.000189851 0.000255809 0.001678298 0.000737242 0.000699095 0 0.000335141 0.000377937 0.000596669 0.012569275 8.37814E-05 Succinate_289_M0 0.695104149 0.67492498 0.65603724 0.612830332 0.650690627 0.610622189 0.692226572 0.707170298 0.758628834 0.64424056 0.621429221 0.636589856 0.567510597 0.564703964 0.539994788 0.700791386 0.667114127 0.677540694 0.652814382 0.688839337 0.670641413 0.683750058 0.605715044 0.679587416 0.598489989 0.459336883 0.71092793 0.581706754 0.674046309 0.603574402 0.587813586 0.625540352 0.632329393 0.558027686 0.53458675 0.283509463 0.282632175 0.36634062 0.289267945 0.282500693 0.35819254 0.344060914 0.33893871 0.294661749 0.250148215 0.268083384 0.424220942 0.43190918 0.39299084 0.311156917 0.357603168 0.291621469 0.253797642 0.258452654 0.374810017 0.483099568 0.458047217 0.162399666 0.334971388 0.361123917 0.366007766 0.178900982 0.290461142 0.178620621 0.240409244 0.194210688 0.217377138 0.202847565 0.254572683 Succinate_289_M1 0 0.003163127 0.03151417 0.019298544 0.026940688 0.055147062 0.016124919 0.004863076 0.026072638 0.023816125 0.039603129 0.028563437 0.025665323 0.023604172 0.028010182 0.007503126 0.052045158 0.061446936 0 0.013559267 0.043791644 0 0.038759108 0.010637343 0.054692303 0.385567691 0 0.033715146 0 0.018832252 0.019264662 0.064494682 0.01902746 0.053934671 0.055043008 0.10265873 0.097130026 0.103676056 0.087011753 0.063987025 0.066507544 0.072836998 0.055510047 0.075102543 0.007964872 0.093942083 0.099587348 0.103930936 0.062143254 0.220241451 0.057551432 0.101799779 0.028237118 0.092795716 0.063524601 0.068994608 0.073956684 0.020921882 0.036925017 0.058190432 0.050322872 0.023454642 0.046620244 0.068750329 0.078505131 0.08499452 0.056268109 0.102859946 0.052762474 Succinate_289_M2 0.19051787 0.201441785 0.196029528 0.208273075 0.189413891 0.189542467 0.190822818 0.184531967 0.141844878 0.200540516 0.213875687 0.198563834 0.231373684 0.229768702 0.237739487 0.177572162 0.182864031 0.164334782 0.218129103 0.186591955 0.177980057 0.182073686 0.196072071 0.175058983 0.194214847 0.155095426 0.126293048 0.188642709 0.137907478 0.211884734 0.217759654 0.179835437 0.173594022 0.194960816 0.203473928 0.165069361 0.156814209 0.135625909 0.130928116 0.16758509 0.121934956 0.1554191 0.150744646 0.158248353 0.191283387 0.175681792 0.166118464 0.160507221 0.124298551 0.126857736 0.153688697 0.166580284 0.71796524 0.164901012 0.112604087 0.120284219 0.082357598 0.816678452 0.113961716 0.127558437 0.124849661 0.797644376 0.129786675 0.190798938 0.155480723 0.180990106 0.162713215 0.163027355 0.161805119 Succinate_289_M3 0.056244633 0.063009783 0.056327949 0.065152766 0.05864426 0.061257196 0.049654698 0.04739883 0.034233844 0.06114396 0.057338828 0.058833152 0.088197904 0.093222038 0.099830978 0.052169304 0.049772317 0.048031409 0.063770639 0.054710032 0.050313488 0.049970688 0.059550151 0.049635851 0.063195156 0 0.048902557 0.067150665 0.057185778 0.08064449 0.088431194 0.068394454 0.079174009 0.085946985 0.095569311 0.024213108 0.031789251 0.020891622 0.031086538 0.025766863 0.023141157 0.023442874 0.02580944 0.025756158 0.031265748 0.026952669 0.017999083 0.018020196 0.02244043 0.018380671 0.024298372 0.024928125 0 0.023075506 0.023114659 0.020061417 0.018048007 0 0.024382458 0.021721679 0.025140049 0 0.026323289 0.032436177 0.035756197 0.034907341 0.030525675 0.031215918 0.030403968 Succinate_289_M4 0.058133348 0.057460324 0.060091114 0.094445283 0.074310534 0.083431086 0.051170993 0.056035829 0.039219806 0.070258839 0.067753134 0.077449722 0.087252492 0.088701125 0.094424565 0.061964022 0.048204367 0.048646179 0.065285876 0.05629941 0.057273398 0.084205568 0.099903626 0.085080407 0.089407704 0 0.113876465 0.128784726 0.130860435 0.085064122 0.086730904 0.061735075 0.095875117 0.107129842 0.111327003 0.424549338 0.431634339 0.373465792 0.461705649 0.460160328 0.430223802 0.404240114 0.428997157 0.446231197 0.519337779 0.435340073 0.292074164 0.285632467 0.398126924 0.323363224 0.406858332 0.415070342 0 0.460775112 0.425946636 0.307560188 0.367590495 0 0.489759421 0.431405534 0.433679653 0 0.50680865 0.529393934 0.489848705 0.504897345 0.533115863 0.500049216 0.500455756 Valine_288_M0 0.999787391 0.999613081 0.999250585 0.999623119 0.999071824 0.999591306 0.999312302 0.999558789 0.999285367 0.999699754 0.999728716 0.999973441 0.999949886 0.999815997 0.999881775 0.9991095 0.997462383 0.998095105 0.999603288 0.999591149 0.999836588 0.999131639 0.99906689 0.999511208 0.999459414 0.99823019 0.999278758 0.999473952 0.999523289 0.999342526 0.999659815 0.999019909 0.998577191 0.998023209 0.998213152 0.999519163 0.999506289 0.999189837 0.999106102 0.999493955 0.999382135 0.999776076 0.999639413 0.998973851 0.998289318 0.999691229 0.999964615 0.999528107 0.99899591 0.998337874 0.999232112 0.999443758 0.998316435 0.999565221 0.997715752 0.998213367 0.998413191 0.998082701 0.998514672 0.997034525 0.998928797 0.999070652 0.999348892 0.999673587 0.999145451 0.999280905 0.998996855 0.998847692 0.999434378 Valine_288_M1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Valine_288_M2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.78205E-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000165755 0 0 0 0 0 0 0 0 1.63028E-05 0 0 0 0 0 0 0 0 0 0 0.00095273 4.42887E-05 0 0 0 0 0 0 0 0 0 0 0 6.13078E-05 0 Valine_288_M3 9.84645E-05 0.000309376 0.000473026 0.00029412 0.000759966 0.000343799 0.000444743 0.000396536 0.000491415 5.36005E-05 0.00011506 1.48862E-05 0 0.000113988 0 0.000742789 0.002348936 0.001693919 0.000242051 0.000227059 0.000129194 0.000609668 0.000700401 0.000321573 0.000492484 0.001446065 0.000473654 0.000391488 0.000266361 0.000657474 0.000212677 0.000980091 0.001187582 0.001750664 0.001320739 0.000480837 0.000493711 0.000758369 0.000624059 0.000506045 0.000498528 0.00019139 0.000306492 0.001009847 0.001631225 0.000254845 7.23485E-06 0.000323963 0.00100409 0.001442921 0.000746933 0.000554601 0.001457876 0.000412299 0.001069972 0.001530772 0.001343789 0.001917299 0.001293281 0.0025618 0.001071203 0.000674516 0.000624534 0.000170953 0.000843694 0.000495584 0.000846293 0.000824565 0.000529759 Valine_288_M4 0.000102215 7.75431E-05 0.000276389 8.27604E-05 0.00016821 6.48945E-05 0.000242955 4.4675E-05 0.000223218 0.000246646 0.000156224 4.42706E-06 5.01136E-05 7.00153E-05 3.1632E-05 0.00014771 0 0.000153156 0.000154662 0.000181792 3.42179E-05 0.000258693 0.000232709 0.000167219 4.81021E-05 0.000323745 0.000247588 0.00013456 0.000210349 0 1.67247E-05 0 0.000235228 0 0.000300354 0 0 5.17942E-05 0 0 0.000119338 3.25343E-05 5.40953E-05 0 7.94567E-05 5.39263E-05 2.81506E-05 0.00014793 0 0 2.09549E-05 1.64144E-06 0 2.248E-05 0 0.000211572 0 0 0.000192047 0.000403676 0 0 2.6574E-05 0.00015546 1.08547E-05 0.000223511 0.000156853 0 3.58636E-05 Valine_288_M5 1.19298E-05 0 0 0 0 0 0 0 0 0 0 7.24581E-06 0 0 8.65927E-05 0 0.000188681 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000110783 0 0 0.000226127 0 0 0 0 0.000269839 0 0 0 0 0 0 0 0 0 0 0.000219206 0 0 0.000225688 0 0.000261546 0 0.00024302 0 0 0 0 0.000254832 0 0 0 0 0 0.000266435 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Pubchem_ID Refmet_name a-Ketoglutarate_346_M0 51 Oxoglutaric acid a-Ketoglutarate_346_M1 51 Oxoglutaric acid a-Ketoglutarate_346_M2 51 Oxoglutaric acid a-Ketoglutarate_346_M3 51 Oxoglutaric acid a-Ketoglutarate_346_M4 51 Oxoglutaric acid a-Ketoglutarate_346_M5 51 Oxoglutaric acid Alanine_260_M0 5950 Alanine Alanine_260_M1 5950 Alanine Alanine_260_M2 5950 Alanine Alanine_260_M3 5950 Alanine Aspartate_418_M0 5960 Aspartic acid Aspartate_418_M1 5960 Aspartic acid Aspartate_418_M2 5960 Aspartic acid Aspartate_418_M3 5960 Aspartic acid Aspartate_418_M4 5960 Aspartic acid BHB_275_M0 441 3-Hydroxybutyric acid BHB_275_M1 441 3-Hydroxybutyric acid BHB_275_M2 441 3-Hydroxybutyric acid BHB_275_M3 441 3-Hydroxybutyric acid BHB_275_M4 441 3-Hydroxybutyric acid Citrate_591_M0 311 Citric acid Citrate_591_M1 311 Citric acid Citrate_591_M2 311 Citric acid Citrate_591_M3 311 Citric acid Citrate_591_M4 311 Citric acid Citrate_591_M5 311 Citric acid Citrate_591_M6 311 Citric acid Fumarate_287_M0 444972 Fumaric acid Fumarate_287_M1 444972 Fumaric acid Fumarate_287_M2 444972 Fumaric acid Fumarate_287_M3 444972 Fumaric acid Fumarate_287_M4 444972 Fumaric acid Glutamate_432_M0 33032 Glutamic acid Glutamate_432_M1 33032 Glutamic acid Glutamate_432_M2 33032 Glutamic acid Glutamate_432_M3 33032 Glutamic acid Glutamate_432_M4 33032 Glutamic acid Glutamate_432_M5 33032 Glutamic acid Glutamine_431_M0 5961 Glutamine Glutamine_431_M1 5961 Glutamine Glutamine_431_M2 5961 Glutamine Glutamine_431_M3 5961 Glutamine Glutamine_431_M4 5961 Glutamine Glutamine_431_M5 5961 Glutamine Glycine_246_M0 750 Glycine Glycine_246_M1 750 Glycine Glycine_246_M2 750 Glycine Lactate_261_M0 107689 Lactic acid Lactate_261_M1 107689 Lactic acid Lactate_261_M2 107689 Lactic acid Lactate_261_M3 107689 Lactic acid Lysine_431_M0 5962 Lysine Lysine_431_M1 5962 Lysine Lysine_431_M2 5962 Lysine Lysine_431_M3 5962 Lysine Lysine_431_M4 5962 Lysine Lysine_431_M5 5962 Lysine Lysine_431_M6 5962 Lysine Malate_419_M0 222656 Malic acid Malate_419_M1 222656 Malic acid Malate_419_M2 222656 Malic acid Malate_419_M3 222656 Malic acid Malate_419_M4 222656 Malic acid Methionine_320_M0 6137 Methionine Methionine_320_M1 6137 Methionine Methionine_320_M2 6137 Methionine Methionine_320_M3 6137 Methionine Methionine_320_M4 6137 Methionine Methionine_320_M5 6137 Methionine NAA_460_M0 65065 N-Acetylaspartic acid NAA_460_M1 65065 N-Acetylaspartic acid NAA_460_M2 65065 N-Acetylaspartic acid NAA_460_M3 65065 N-Acetylaspartic acid NAA_460_M4 65065 N-Acetylaspartic acid Serine_390_M0 5951 Serine Serine_390_M1 5951 Serine Serine_390_M2 5951 Serine Serine_390_M3 5951 Serine Succinate_289_M0 1110 Succinic acid Succinate_289_M1 1110 Succinic acid Succinate_289_M2 1110 Succinic acid Succinate_289_M3 1110 Succinic acid Succinate_289_M4 1110 Succinic acid Valine_288_M0 6287 Valine Valine_288_M1 6287 Valine Valine_288_M2 6287 Valine Valine_288_M3 6287 Valine Valine_288_M4 6287 Valine Valine_288_M5 6287 Valine METABOLITES_END #END