##TITLE=NP0000409, Submission ID 546, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/14 ##TIME=18:32:17 ##LONG DATE=2022/02/14 18:32:17 ##TITLE=L-Methionine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/14 ##TIME=18:32:17 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/14 18:32:17 ##MOLFORM=C5 H11 N O2 S ##ATOMLIST= 1 C 0 2 S 0 3 C 0 4 C 0 5 C 0 6 N 0 7 C 0 8 O 0 9 O 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 S 5 6 S 5 7 S 7 8 D 7 9 S 1 10 S 1 11 S 1 12 S 3 13 S 3 14 S 4 15 S 4 16 S 5 17 S 6 18 S 6 19 S 9 20 S ##STEREOCENTER= 5 M 0 ##$MOLFILE= RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 3.3717 0.1751 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -0.9522 1.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -1.1864 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.1278 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.0940 -0.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8853 1.4400 -0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 -0.8208 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -2.0383 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -0.3882 0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 1.2406 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 0.1446 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -0.0746 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -2.0010 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.4824 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 0.8487 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 0.4667 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.1176 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 2.1029 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 1.8100 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 0.6111 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 6 6 18 1 0 6 19 1 0 9 20 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/02/14 ##TIME=18:32:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:32:17 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58891.00,0 ##XUNITS=PPM ##FIRSTX=10.800916635183036 ##LASTX=-1.2185442618423226 ##MINX=-1.2185442618423226 ##MAXX=10.800916635183036 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.00410071648667295 ##LASTY=-0.005179037400560026 ##MINY=-1.3628116882672279 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58817@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58743@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58669@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58595@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6147@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6221@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6295@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6369@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6443@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6517@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6591@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6644@ $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##DATE=22/02/14 ##TIME=18:32:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:32:17 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.1299743652343746, 38.387108295816056) (2.1299743652343746, 38.387108295816056) (2.1299743652343746, 38.387108295816056) (2.640853881835937, 9.698402914307316) (2.629959106445312, 19.225025064639045) (2.6191711425781246, 9.679883077220264) (2.640853881835937, 9.698402914307316) (2.629959106445312, 19.225025064639045) (2.6191711425781246, 9.679883077220264) (2.153793334960937, 4.897242929125477) (2.144393920898437, 12.428673246929437) (2.1355285644531246, 12.645649785860742) (2.1261291503906246, 4.903397645809407) (2.153793334960937, 4.897242929125477) (2.144393920898437, 12.428673246929437) (2.1355285644531246, 12.645649785860742) (2.1261291503906246, 4.903397645809407) (3.85882568359375, 9.734613964790341) (3.8512420654296875, 10.410976875553084) (3.8486785888671875, 10.389672104161985) (3.841094970703125, 9.717521691505643) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##DATE=22/02/14 ##TIME=18:32:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:32:17 ##SOURCE REFERENCE=PMID 34817197 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.13, , <10>) (2.13, , <11>) (2.13, , <12>) (2.63, , <13>) (2.63, , <13>) (2.63, , <13>) (2.63, , <14>) (2.63, , <14>) (2.63, , <14>) (2.14, , <15>) (2.14, , <15>) (2.14, , <15>) (2.14, , <15>) (2.14, , <16>) (2.14, , <16>) (2.14, , <16>) (2.14, , <16>) (3.85,
, <17>) (3.85,
, <17>) (3.85,
, <17>) (3.85,
, <17>) ##END= ##END=