##TITLE=NP0000645, Submission ID 485, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/25 ##TIME=17:07:11 ##LONG DATE=2022/01/25 17:07:11 ##TITLE=L-Isoleucine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/25 ##TIME=17:07:11 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/25 17:07:11 ##MOLFORM=C6 H13 N O2 ##ATOMLIST= 1 C 0 2 C 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 21 H 0 22 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 3 5 S 5 6 S 5 7 S 7 8 D 7 9 S 1 10 S 1 11 S 1 12 S 2 13 S 2 14 S 3 15 S 4 16 S 4 17 S 4 18 S 5 19 S 6 20 S 6 21 S 9 22 S ##STEREOCENTER= 3 M 0 5 M 0 ##$MOLFILE= RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -2.2547 -0.0462 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.7341 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 0.1156 -0.6155 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4205 -1.2790 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 0.0828 0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0919 1.3920 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.5519 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -1.7079 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 0.1010 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 0.5316 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.1227 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -1.0215 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 1.7837 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 0.6912 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 0.7138 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -1.9863 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -1.4732 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3809 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -0.5358 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 1.2480 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 2.0068 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.7049 -0.5521 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 3 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 2 13 1 0 2 14 1 0 3 15 1 6 4 16 1 0 4 17 1 0 4 18 1 0 5 19 1 1 6 20 1 0 6 21 1 0 9 22 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=22/01/25 ##TIME=17:07:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 17:07:11 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58891.00,0 ##XUNITS=PPM ##FIRSTX=10.800916635183036 ##LASTX=-1.2185442618423217 ##MINX=-1.2185442618423217 ##MAXX=10.800916635183036 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.18162379509340273 ##LASTY=0.20553078737855718 ##MINY=-234256.50276262598 ##MAXY=10000.0 ##YFACTOR=7.149159299375164 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58817@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58743@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5026@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5100@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5174@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5248@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5322@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5396@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5470@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5544@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5618@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5692@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5766@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5840@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5914@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5988@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6062@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6136@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6210@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6284@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6358@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6432@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6506@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6580@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -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=22/01/25 ##TIME=17:07:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 17:07:11 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=68 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (0.9406280517578116, 277.47074851507153) (0.9300537109374991, 551.8678690828009) (0.9193725585937491, 277.48235109326623) (0.9406280517578116, 277.47074851507153) (0.9300537109374991, 551.8678690828009) (0.9193725585937491, 277.48235109326623) (0.9406280517578116, 277.47074851507153) (0.9300537109374991, 551.8678690828009) (0.9193725585937491, 277.48235109326623) (1.4882507324218746, 35.85072524184247) (1.4797058105468746, 54.405130681575) (1.478103637695312, 111.3844246129934) (1.4705200195312496, 85.7709735063608) (1.4696655273437496, 138.36305845433353) (1.468063354492187, 127.6779624533515) (1.4619750976562496, 66.36087109900431) (1.4604797363281246, 154.88825067904952) (1.459518432617187, 154.88841439020138) (1.458023071289062, 66.36125093397438) (1.4519348144531246, 127.68240416570579) (1.450332641601562, 138.36867339165366) (1.449478149414062, 85.77483351449715) (1.4418945312499996, 111.45797225483476) (1.440292358398437, 54.386666741625305) (1.431747436523437, 35.80033134871198) (1.288192749023437, 35.902083145761786) (1.2797546386718746, 53.33972340065987) (1.278152465820312, 112.07300924344925) (1.2705688476562496, 82.90457448995258) (1.269607543945312, 138.85329291349788) (1.268112182617187, 128.60701643496805) (1.2620239257812496, 64.96416299301646) (1.260421752929687, 158.5076038159446) (1.259567260742187, 158.00226679396008) (1.2579650878906246, 64.55025856805406) (1.251876831054687, 128.73051777068264) (1.250381469726562, 138.91022705473563) (1.2494201660156246, 82.18963534949717) (1.241836547851562, 112.12430522613053) (1.240341186523437, 55.41699889991772) (1.231796264648437, 35.92685090381457) (1.9864196777343746, 9.379075881423242) (1.9784622192382808, 25.94904765828221) (1.9779281616210933, 35.17784507110793) (1.977127075195312, 37.30959737283231) (1.9700241088867183, 47.50348427937026) (1.969223022460937, 78.9098319032593) (1.9686355590820308, 88.87665431322367) (1.9678344726562496, 60.89396599776004) (1.960678100585937, 97.14642091792177) (1.9599838256835933, 110.56869925614531) (1.9593429565429683, 98.07652392056907) (1.9521865844726558, 59.967580124461556) (1.9513854980468746, 88.69742087278902) (1.9507980346679683, 79.66165609554848) (1.949996948242187, 48.33183112590235) (1.9428939819335933, 37.02223784396996) (1.942092895507812, 35.42037045902882) (1.9415588378906246, 26.380679649432366) (1.9336013793945308, 9.382394437833245) (1.0050354003906246, 554.0963807412139) (0.9949951171874991, 555.2346424545367) (1.0050354003906246, 554.0963807412139) (0.9949951171874991, 555.2346424545367) (1.0050354003906246, 554.0963807412139) (0.9949951171874991, 555.2346424545367) (3.6628265380859375, 559.910061762371) (3.65716552734375, 560.5003904737073) ##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=22/01/25 ##TIME=17:07:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 17:07:11 ##SOURCE REFERENCE=PMID 34473914 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=68 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (0.93, , <10>) (0.93, , <10>) (0.93, , <10>) (0.93, , <11>) (0.93, , <11>) (0.93, , <11>) (0.93, , <12>) (0.93, , <12>) (0.93, , <12>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.46, , <13>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.26, , <14>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.96, , <15>) (1.0, , <16>) (1.0, , <16>) (1.0, , <17>) (1.0, , <17>) (1.0, , <18>) (1.0, , <18>) (3.66, , <19>) (3.66, , <19>) ##END= ##END=