##TITLE=NP0001161, Submission ID 553, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/17 ##TIME=19:00:01 ##LONG DATE=2022/02/17 19:00:01 ##TITLE=L-Tryptophan ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/17 ##TIME=19:00:01 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/17 19:00:01 ##MOLFORM=C11 H12 N2 O2 ##ATOMLIST= 1 N 0 2 C 0 3 C 0 4 C 0 5 C 0 6 N 0 7 C 0 8 C 0 9 C 0 10 C 0 11 C 0 12 C 0 13 C 0 14 O 0 15 O 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 27 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 D 5 6 S 6 7 S 7 8 D 8 9 S 9 10 D 10 11 S 11 12 D 2 13 S 13 14 D 13 15 S 12 4 S 12 7 S 1 16 S 1 17 S 2 18 S 3 19 S 3 20 S 5 21 S 6 22 S 8 23 S 9 24 S 10 25 S 11 26 S 15 27 S ##STEREOCENTER= 2 P 0 ##$MOLFILE= RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -3.1023 -0.1203 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -0.3608 -0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1834 0.9154 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.7679 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 1.1992 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 0.8664 2.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 0.2260 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -0.3345 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.9382 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -1.0037 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -0.4498 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.1503 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -0.7620 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.0388 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -0.8571 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.6551 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -0.9819 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -1.1207 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 1.7207 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 1.2238 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 1.7259 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.0641 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2727 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -1.3695 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.4731 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.4900 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 -0.1522 0.4855 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 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 12 4 1 0 12 7 1 0 1 16 1 0 1 17 1 0 2 18 1 6 3 19 1 0 3 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 15 27 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=22/02/17 ##TIME=19:00:01 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 19:00:01 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58877.00,0 ##XUNITS=PPM ##FIRSTX=10.798348962144837 ##LASTX=-1.2211119348805202 ##MINX=-1.2211119348805202 ##MAXX=10.798348962144837 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.2963105413502538 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-6594@%j%%J%%%%%%%%%J%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%J%%%%%% -6658@ $$ 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=22/02/17 ##TIME=19:00:01 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 19:00:01 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=44 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (4.0593109130859375, 409.90442116490186) (4.0522613525390625, 419.0456630910809) (4.04766845703125, 417.77698592578804) (4.0407257080078125, 410.2535738921616) (3.484344482421875, 407.06972534724645) (3.47772216796875, 409.93448367915937) (3.46234130859375, 407.725695098003) (3.455718994140625, 409.43199424774366) (3.30682373046875, 404.69710300597626) (3.2951812744140625, 407.05767816820037) (3.284820556640625, 407.06372118562615) (3.2731781005859375, 405.35310267450325) (7.3100128173828125, 1615.7230411130533) (7.536346435546875, 186.66865722088355) (7.53570556640625, 214.7442630087148) (7.5343170166015625, 206.4126550463451) (7.5336761474609375, 196.4201163888697) (7.52630615234375, 211.22304002406082) (7.525665283203125, 185.0673724873135) (7.524383544921875, 207.77231838451243) (7.5236358642578125, 202.63834351643334) (7.20074462890625, 201.40757744778628) (7.1987152099609375, 203.7992258206308) (7.1912384033203125, 177.03405466276942) (7.1908111572265625, 222.6681709449715) (7.189208984375, 212.22277526333153) (7.18878173828125, 188.87204028964086) (7.181304931640625, 202.37768992270355) (7.1792755126953125, 203.01355949053635) (7.2816009521484375, 199.76552047871536) (7.279571533203125, 205.2008648046158) (7.2720947265625, 208.1349889267433) (7.26995849609375, 396.998757036141) (7.2679290771484375, 199.93929339028767) (7.2604522705078125, 203.79027006748436) (7.2584228515625, 201.42273994058272) (7.7275390625, 28.34268334940453) (7.726898193359375, 353.66346683766835) (7.7248687744140625, 344.20240633271004) (7.72412109375, 57.92518723078361) (7.7158966064453125, 55.49295984070884) (7.71514892578125, 343.67458195305665) (7.7131195068359375, 351.35602202255814) (7.7124786376953125, 34.06858828836062) ##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=22/02/17 ##TIME=19:00:01 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 19:00:01 ##SOURCE REFERENCE=PMID 34859884 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=44 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (4.05,
, <18>) (4.05,
, <18>) (4.05,
, <18>) (4.05,
, <18>) (3.47,
, <19>) (3.47,
, <19>) (3.47,
, <19>) (3.47,
, <19>) (3.29,
, <20>) (3.29,
, <20>) (3.29,
, <20>) (3.29,
, <20>) (7.31, , <22>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.53, , <23>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.19, , <24>) (7.27, , <25>) (7.27, , <25>) (7.27, , <25>) (7.27, , <25>) (7.27, , <25>) (7.27, , <25>) (7.27, , <25>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) (7.72, , <26>) ##END= ##END=