##TITLE=NP0001387, Submission ID 544, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/14 ##TIME=18:04:27 ##LONG DATE=2022/02/14 18:04:27 ##TITLE=L-Leucine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/14 ##TIME=18:04:27 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/14 18:04:27 ##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 2 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 2 13 S 3 14 S 3 15 S 3 16 S 4 17 S 4 18 S 5 19 S 6 20 S 6 21 S 9 22 S ##STEREOCENTER= 5 M 0 ##$MOLFILE= RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -1.7319 0.8601 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.1982 -0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3076 -0.8082 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -0.5951 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 0.1865 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6093 1.2520 -0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.7649 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.7947 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.6107 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 0.9637 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.8778 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 0.2614 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 0.9540 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -0.3654 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -1.7075 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -1.1692 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.4017 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -1.0485 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 0.6213 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 2.2044 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 1.2769 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.3903 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 13 1 6 3 14 1 0 3 15 1 0 3 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=22/02/14 ##TIME=18:04:27 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:04:27 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58890.00,0 ##XUNITS=PPM ##FIRSTX=10.800733229966022 ##LASTX=-1.218727667059336 ##MINX=-1.218727667059336 ##MAXX=10.800733229966022 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.08819606554601099 ##LASTY=0.12962289337651522 ##MINY=-264938.69511230063 ##MAXY=10000.0 ##YFACTOR=8.085534077343079 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58816@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58742@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5085@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5159@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5233@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5307@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5381@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5455@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5529@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5603@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5677@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5751@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5825@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5899@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5973@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6047@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6121@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6195@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6269@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6343@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6417@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6565@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6639@%%%%%% -6645@ $$ 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=18:04:27 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:04:27 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=27 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (0.9644470214843741, 227.75765350272076) (0.9555816650390616, 227.92392608070327) (0.9644470214843741, 227.75765350272076) (0.9555816650390616, 227.92392608070327) (0.9644470214843741, 227.75765350272076) (0.9555816650390616, 227.92392608070327) (1.7272949218749996, 7.623514654700051) (1.718215942382812, 43.22982478705848) (1.7091369628906246, 106.91281868566357) (1.6999511718749996, 142.2241745746128) (1.690872192382812, 107.12766864569141) (1.6817932128906246, 43.31892198410429) (1.672714233398437, 7.6250608029884335) (0.9545135498046866, 227.86512378845455) (0.9455413818359366, 227.1290996719834) (0.9545135498046866, 227.86512378845455) (0.9455413818359366, 227.1290996719834) (0.9545135498046866, 227.86512378845455) (0.9455413818359366, 227.1290996719834) (1.7044372558593746, 227.905942640514) (1.695571899414062, 227.7616440545591) (1.7044372558593746, 227.905942640514) (1.695571899414062, 227.7616440545591) (3.739837646484375, 114.75632600984004) (3.732574462890625, 116.84170095111469) (3.727447509765625, 116.75422249738774) (3.720184326171875, 114.4661883748765) ##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=18:04:27 ##TEMPERATURE=NA ##LONG DATE=2022/02/14 18:04:27 ##SOURCE REFERENCE=PMID 34740719 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=27 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (0.96, , <10>) (0.96, , <10>) (0.96, , <11>) (0.96, , <11>) (0.96, , <12>) (0.96, , <12>) (1.7, , <13>) (1.7, , <13>) (1.7, , <13>) (1.7, , <13>) (1.7, , <13>) (1.7, , <13>) (1.7, , <13>) (0.95, , <14>) (0.95, , <14>) (0.95, , <15>) (0.95, , <15>) (0.95, , <16>) (0.95, , <16>) (1.7, , <17>) (1.7, , <17>) (1.7, , <18>) (1.7, , <18>) (3.73,
, <19>) (3.73,
, <19>) (3.73,
, <19>) (3.73,
, <19>) ##END= ##END=