##TITLE=NP0000304, Submission ID 412, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/10 ##TIME=01:26:14 ##LONG DATE=2022/01/10 01:26:14 ##TITLE=Adenine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/10 ##TIME=01:26:14 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/10 01:26:14 ##MOLFORM=C5 H5 N5 ##ATOMLIST= 1 N 0 2 C 0 3 N 0 4 C 0 5 N 0 6 C 0 7 N 0 8 C 0 9 N 0 10 C 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 S 2 3 D 3 4 S 4 5 D 5 6 S 6 7 S 7 8 D 8 9 S 9 10 S 10 2 S 10 6 D 1 11 S 1 12 S 4 13 S 8 14 S 9 15 S ##$MOLFILE= RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3054 1.8264 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.4458 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -0.4769 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.7897 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -2.1757 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.2932 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -1.3555 0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -0.1175 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.7190 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.0430 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 2.5694 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 2.2145 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -2.5437 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 0.1823 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.7520 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 2 1 0 10 6 2 0 1 11 1 0 1 12 1 0 4 13 1 0 8 14 1 0 9 15 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=22/01/10 ##TIME=01:26:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 01:26:14 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58894.00,0 ##XUNITS=PPM ##FIRSTX=10.801466850834078 ##LASTX=-1.2179940461912793 ##MINX=-1.2179940461912793 ##MAXX=10.801466850834078 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.05457500363889185 ##LASTY=0.031176984728737374 ##MINY=-2743.6655906251026 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58894@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58820@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58746@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58672@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58598@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58524@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58450@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%j%%%%%%% 58376@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%j%%%%%%%%%%%%%%%%%%%%% 58302@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%j%% 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-6288@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6362@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6436@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%% -6510@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6584@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6641@ $$ 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=22/01/10 ##TIME=01:26:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 01:26:14 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (8.22998046875, 946.4904442475566) (8.190032958984375, 946.2108785078116) ##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=22/01/10 ##TIME=01:26:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 01:26:14 ##SOURCE REFERENCE=PMID 34770855 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (8.23, , <13>) (8.19, , <14>) ##END= ##END=