##TITLE=NP0000168, Submission ID 537, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/10 ##TIME=02:46:57 ##LONG DATE=2022/02/10 02:46:57 ##TITLE=L-Arginine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/10 ##TIME=02:46:57 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/10 02:46:57 ##MOLFORM=C6 H14 N4 O2 ##ATOMLIST= 1 N 0 2 C 0 3 N 0 4 N 0 5 C 0 6 C 0 7 C 0 8 C 0 9 N 0 10 C 0 11 O 0 12 O 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 23 H 0 24 H 0 25 H 0 26 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 D 4 5 S 5 6 S 6 7 S 7 8 S 8 9 S 8 10 S 10 11 D 10 12 S 1 13 S 1 14 S 3 15 S 3 16 S 5 17 S 5 18 S 6 19 S 6 20 S 7 21 S 7 22 S 8 23 S 9 24 S 9 25 S 12 26 S ##STEREOCENTER= 8 M 0 ##$MOLFILE= RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 3.6744 0.5647 -0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.6436 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -1.6511 0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.8486 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 0.0795 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -0.5943 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.5066 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -0.0885 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7030 -0.7869 -1.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 1.0754 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 1.3040 -1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 1.9318 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 1.4864 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 0.5290 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -1.6868 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -2.3859 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 0.8204 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 0.6026 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.2032 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -1.2200 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.0871 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 1.1791 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -0.7163 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -0.4405 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -1.8019 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 2.9013 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 3 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 1 9 24 1 0 9 25 1 0 12 26 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=22/02/10 ##TIME=02:46:57 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 02:46:57 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58891.00,0 ##XUNITS=PPM ##FIRSTX=10.800916635183036 ##LASTX=-1.2185442618423208 ##MINX=-1.2185442618423208 ##MAXX=10.800916635183036 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.003887588043457602 ##LASTY=-0.013327991784539497 ##MINY=-0.3230372035178141 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 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-6615@%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -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=22/02/10 ##TIME=02:46:57 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 02:46:57 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=31 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.2398529052734375, 8.099610265272725) (3.2300262451171875, 16.080342826198304) (3.2200927734375, 8.054288981848321) (3.2398529052734375, 8.099610265272725) (3.2300262451171875, 16.080342826198304) (3.2200927734375, 8.054288981848321) (1.698562622070312, 2.0683105243937088) (1.6892700195312496, 7.712374787558411) (1.679977416992187, 11.429671817818456) (1.6706848144531246, 7.712060722202452) (1.661392211914062, 2.071503077527128) (1.698562622070312, 2.0683105243937088) (1.6892700195312496, 7.712374787558411) (1.679977416992187, 11.429671817818456) (1.6706848144531246, 7.712060722202452) (1.661392211914062, 2.071503077527128) (1.9238815307617183, 2.045418196128232) (1.914962768554687, 4.516526163554561) (1.9144287109374996, 5.193063735892966) (1.905563354492187, 5.1971109694654105) (1.9049758911132808, 4.331676443186133) (1.8961105346679683, 2.044449272802227) (1.9238815307617183, 2.045418196128232) (1.914962768554687, 4.516526163554561) (1.9144287109374996, 5.193063735892966) (1.905563354492187, 5.1971109694654105) (1.9049758911132808, 4.331676443186133) (1.8961105346679683, 2.044449272802227) (3.7686767578125, 8.098146798415698) (3.7600250244140625, 16.103461030148633) (3.7512664794921875, 8.118144807378885) ##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=22/02/10 ##TIME=02:46:57 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 02:46:57 ##SOURCE REFERENCE=PMID 34803185 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=31 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.23, , <17>) (3.23, , <17>) (3.23, , <17>) (3.23, , <18>) (3.23, , <18>) (3.23, , <18>) (1.68, , <19>) (1.68, , <19>) (1.68, , <19>) (1.68, , <19>) (1.68, , <19>) (1.68, , <20>) (1.68, , <20>) (1.68, , <20>) (1.68, , <20>) (1.68, , <20>) (1.91, , <21>) (1.91, , <21>) (1.91, , <21>) (1.91, , <21>) (1.91, , <21>) (1.91, , <21>) (1.91, , <22>) (1.91, , <22>) (1.91, , <22>) (1.91, , <22>) (1.91, , <22>) (1.91, , <22>) (3.76, , <23>) (3.76, , <23>) (3.76, , <23>) ##END= ##END=