##TITLE=NP0001062, Submission ID 456, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/19 ##TIME=19:33:30 ##LONG DATE=2022/01/19 19:33:30 ##TITLE=Creatine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/19 ##TIME=19:33:30 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/19 19:33:30 ##MOLFORM=C4 H9 N3 O2 ##ATOMLIST= 1 H 0 2 N 0 3 C 0 4 N 0 5 N 0 6 C 0 7 C 0 8 C 0 9 O 0 10 O 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 ##BONDLIST= 6 5 S 5 7 S 7 8 S 8 9 D 8 10 S 5 3 S 3 2 D 3 4 S 6 13 S 6 14 S 6 15 S 7 16 S 7 17 S 10 18 S 2 1 S 4 11 S 4 12 S ##STEREOPAIR= 3 2 M 0 ##$MOLFILE= RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 -2.7743 -1.8727 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -1.2511 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -0.6153 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -0.7669 1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 0.2217 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 1.6038 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -0.2638 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -0.3121 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -0.7387 -1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 0.0499 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -1.1003 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -0.5303 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 1.6761 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.0712 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 2.1490 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 0.2859 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.3156 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 0.7093 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 3 1 0 3 2 2 0 3 4 1 0 6 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 10 18 1 0 2 1 1 0 4 11 1 0 4 12 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=22/01/19 ##TIME=19:33:30 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 19:33:30 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58888.00,0 ##XUNITS=PPM ##FIRSTX=10.800366419531994 ##LASTX=-1.219094477493365 ##MINX=-1.219094477493365 ##MAXX=10.800366419531994 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.0033903212147110367 ##LASTY=0.001466155371274197 ##MINY=-188.39068649557655 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58888@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58814@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58740@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58666@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58592@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58518@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5232@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5306@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5380@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5454@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5528@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5602@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5676@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5750@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5824@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5898@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5972@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6046@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6120@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6194@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6268@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6342@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6416@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6490@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6564@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6638@%%%%%%%%% -6647@ $$ 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=22/01/19 ##TIME=19:33:30 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 19:33:30 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=5 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.02996826171875, 65.74905295201953) (3.02996826171875, 65.74905295201953) (3.02996826171875, 65.74905295201953) (3.9200286865234375, 65.74905295201953) (3.9200286865234375, 65.74905295201953) ##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=22/01/19 ##TIME=19:33:30 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 19:33:30 ##SOURCE REFERENCE=PMID 34238117 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=5 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.03, , <13>) (3.03, , <14>) (3.03, , <15>) (3.92, , <16>) (3.92, , <17>) ##END= ##END=