##TITLE=NP0000119, Submission ID 524, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/06 ##TIME=02:19:02 ##LONG DATE=2022/02/06 02:19:02 ##TITLE=Ornithine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/06 ##TIME=02:19:02 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/06 02:19:02 ##MOLFORM=C5 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 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 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 S 5 6 S 5 7 S 7 8 D 7 9 S 1 10 S 1 11 S 2 12 S 2 13 S 3 14 S 3 15 S 4 16 S 4 17 S 5 18 S 6 19 S 6 20 S 9 21 S ##STEREOCENTER= 5 M 0 ##$MOLFILE= RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 2.8676 0.8155 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 0.0641 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.3405 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -1.1253 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.3265 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3293 -1.1924 0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 0.9246 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 1.0824 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.9424 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 1.6410 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 1.0435 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -0.8027 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 0.7651 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 0.4892 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -1.0654 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -1.4687 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -2.0072 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -0.0584 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -2.1984 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -1.0879 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 2.9055 -0.3363 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 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 2 12 1 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 1 6 19 1 0 6 20 1 0 9 21 1 0 M END ##END= ##TITLE=Experimental 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-5464a%%j%jJ%J%J%J%J%%%j%j%%%%%%%%j%%J%%%j%j%%%%%%%J%J%%%%%%%%%%%%%%Jj%j%j%%J%J% -5538@%%%%%%%%J%%%%%%j%J%J%j%%J%%%j%%%%%%%%J%j%%%j%j%%J%J%%J%%j%jj%%J%%%%%%%%%jJ -5612@%%J%j%%%%%%J%j%j%%%JJ%j%%%%%%%%%%%%j%j%%J%j%%J%%%%J%j%%JJ%J%%%%j%%%%%%%%%j -5686@%%%j%J%%JJ%J%%%%%J%%%%j%jj%%%%JJJ%J%%j%%%%%%%j%%%%%j%J%J%%%%j%j%JJ%J%%%%J% -5760Fj%%%J%j%jj%%j%%%%%%%J%%j%%%j%j%%%J%%j%%j%%%%%%J%%%%%j%%%J%%%j%%%%J%J%%%%%J -5834B%%%%%j%%%j%%%%%j%J%%%%%%J%%jJ%j%%%%%%%%j%%%%%%%%%%%J%%%%%J%J%%%j%j%j%%J%J% -5908Aj%j%jj%j%j%jJ%J%J%%%%%%J%J%J%%%%j%%%%%j%%%%J%%%%%%j%J%J%%%%%%%j%%%%%%%%j%j -5982c%%%%%%%%J%JJ%%%%%j%%%%%j%%%%%%%%J%j%J%%J%J%J%%%%%%%J%%j%%j%j%%%%%%J%%j%%%j -6056a%%%J%%%j%%%%J%%%%%%J%%%%j%%%%%J%%%%%%j%%%%j%%%%%%%%J%%j%%j%J%%%%J%J%%%J%%j -6130A%%%%j%%j%%%J%%%%%J%%%%j%%%%j%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%JJ%%%%%j%j%%% -6204@j%%%J%%%%j%%%%%J%%%%%%%J%%j%%%%%%%%%%%%%%j%j%J%J%J%%%%j%%%%%%%%%%J%%%%j%%% -6278@%j%%%%%%%%%%jJ%%J%%%%j%%%%J%%%%J%%%%j%%%%j%%%%%J%J%%j%%%%%%%%J%j%%%j%%%%J% -6352@%%%%%%%%%%%%J%%%j%%j%%%J%%%%%%J%%%%%%j%%%%%%%%%j%%%%%%%%%%J%%%%%%%%J%%%j%% -6426@%%%%%%%%J%%jJ%%j%j%%%J%J%%j%%%%%%%%%%%%%%jJ%%J%%j%%%%j%%%%J%%%%%%%%%%%%%%% -6500@%%%%%%%%%%%%J%%%j%%j%J%J%%%%j%%%j%%%%%J%%%%%%j%J%%%%%%%%%%%%%%%%%%J%%%%%jj -6574a%j%%%%%%%%J%%J%%jJ%%J%j%%%%J%%%j%j%J%%Jj%J%%J%j%%j%%%j%%%J%%%%%%%J%j%% -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=22/02/06 ##TIME=02:19:02 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:19:02 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=43 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.0608367919921875, 356.609161384883) (3.050048828125, 706.1049989234189) (3.039154052734375, 356.86095045943523) (3.0608367919921875, 356.609161384883) (3.050048828125, 706.1049989234189) (3.039154052734375, 356.86095045943523) (1.948715209960937, 91.27810991114269) (1.9394226074218746, 350.8106623547022) (1.9300231933593746, 524.5866627066247) (1.9206237792968746, 353.23107701665924) (1.9112243652343746, 91.25297985944135) (1.948715209960937, 91.27810991114269) (1.9394226074218746, 350.8106623547022) (1.9300231933593746, 524.5866627066247) (1.9206237792968746, 353.23107701665924) (1.9112243652343746, 91.25297985944135) (1.7541580200195308, 45.37313263238185) (1.7452926635742183, 97.45539970569654) (1.744705200195312, 114.77677361275957) (1.7358932495117183, 117.93397467530977) (1.735305786132812, 105.9221081456801) (1.7335433959960933, 60.383483032206264) (1.7264404296874996, 60.65209982803936) (1.7246780395507808, 106.80230029006373) (1.7241439819335933, 119.29468577348693) (1.7152786254882808, 115.18094277314482) (1.7146911621093746, 96.0432816153113) (1.705825805664062, 45.3217856073543) (1.8441467285156246, 45.385297381960335) (1.835281372070312, 98.13846112838772) (1.8346939086914058, 114.43298466994986) (1.825881958007812, 118.36964755893516) (1.8252944946289058, 104.93766165906816) (1.8235855102539058, 60.97448517359779) (1.8164291381835933, 60.80759322692999) (1.8146667480468746, 107.3751973980965) (1.814132690429687, 118.94948586789096) (1.8053207397460933, 113.8817408714987) (1.804733276367187, 98.75578584237626) (1.7958679199218746, 45.370041362813) (3.778717041015625, 358.7972568306512) (3.76995849609375, 709.1849532627932) (3.7613067626953125, 358.5181239967494) ##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=22/02/06 ##TIME=02:19:02 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:19:02 ##SOURCE REFERENCE=PMID 34878333 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=43 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.05, , <12>) (3.05, , <12>) (3.05, , <12>) (3.05, , <13>) (3.05, , <13>) (3.05, , <13>) (1.93, , <14>) (1.93, , <14>) (1.93, , <14>) (1.93, , <14>) (1.93, , <14>) (1.93, , <15>) (1.93, , <15>) (1.93, , <15>) (1.93, , <15>) (1.93, , <15>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.73, , <16>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (1.82, , <17>) (3.77, , <18>) (3.77, , <18>) (3.77, , <18>) ##END= ##END=