##TITLE=NP0000788, Submission ID 266, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=1-Methylguanosine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C11 H15 N5 O5 ##ATOMLIST= 1 C 0 2 N 0 3 C 0 4 N 0 5 N 0 6 C 0 7 C 0 8 N 0 9 C 0 10 N 0 11 C 0 12 O 0 13 C 0 14 C 0 15 O 0 16 C 0 17 O 0 18 C 0 19 O 0 20 C 0 21 O 0 22 H 0 23 H 0 24 H 0 25 H 0 26 H 0 27 H 0 28 H 0 29 H 0 30 H 0 31 H 0 32 H 0 33 H 0 34 H 0 35 H 0 36 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 3 5 D 5 6 S 6 7 D 7 8 S 8 9 D 9 10 S 10 11 S 11 12 S 12 13 S 13 14 S 14 15 S 13 16 S 16 17 S 16 18 S 18 19 S 7 20 S 20 21 D 20 2 S 10 6 S 18 11 S 1 22 S 1 23 S 1 24 S 4 25 S 4 26 S 9 27 S 11 28 S 13 29 S 14 30 S 14 31 S 15 32 S 16 33 S 17 34 S 18 35 S 19 36 S ##STEREOCENTER= 11 M 0 13 M 0 16 P 0 18 P 0 ##$MOLFILE= RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.3763 0.7317 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 0.5084 0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.4366 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 0.5919 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.2293 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 0.0848 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 0.1537 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -0.0215 2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.1920 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -0.1279 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -0.2626 -0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9320 0.8139 -0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 0.3422 -0.9987 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2758 1.3280 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 1.6515 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -0.9166 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2900 -1.7682 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.5027 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9343 -2.2939 -1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 0.3657 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.4298 2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 1.7975 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 0.2521 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 0.2649 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.1022 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 1.4263 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -0.3497 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -0.4080 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 0.0678 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 2.1982 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.8329 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 1.8237 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.6909 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 -2.1264 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -2.1273 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.8478 -2.2645 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 20 1 0 20 21 2 0 20 2 1 0 10 6 1 0 18 11 1 0 1 22 1 0 1 23 1 0 1 24 1 0 4 25 1 0 4 26 1 0 9 27 1 0 11 28 1 6 13 29 1 6 14 30 1 0 14 31 1 0 15 32 1 0 16 33 1 1 17 34 1 0 18 35 1 1 19 36 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,29611.00,0.0 ##XUNITS=PPM ##FIRSTX=10.855559909847102 ##LASTX=-1.1570074322203707 ##MINX=-1.1570074322203707 ##MAXX=10.855559909847102 ##XFACTOR=0.0003666056502602544 ##NPOINTS=32768 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-7.751500018640426 ##LASTY=-0.848286818092174 ##MINY=-510612.1182773195 ##MAXY=10000.0 ##YFACTOR=15.583120770205374 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 29611@j%J%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29537@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29463@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29389@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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1941@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1866@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1791@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%J%%%J%%%J%KMOQM%lmnnlkkjj%%%%J%J%J 1716EJJK%J%%%%jJ%%%%KKMKJ%jkkkkjjj%%J%%%jjjj%jj%j%%%%J%%%JJLOPNJlnnmmkkjj%%%%%%% 1641A%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1566@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1416@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1341@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1266@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1191@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1116@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1041@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 966@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 814@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 738@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 662@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 586@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 510@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 434@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj% 358@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J 282AjJ%%j%J%%%%%jJ%JJ%%%jj%%%%j%%%%%Jj%%%%J%%%%%%%%%%%%%%%JLJj%jjjj%j%%%%%%J%j%% 206@%%%%%%%Jj%%%%%%%%%%%%Jj%%%%%%%%%%%%%%JjJj%%%JjJj%J%%jJ%%Jj%%%%j%%%%%%%%%%%%% 130@%%%%%%%JjJj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%jJjJ 54@jJ%%%j%%%%%%J%%J%%%%%%JjJ%%%%JjJ%JJJKPQJJjKLMRONj8N%O9K75K09jq1j18j09r3p1m9l5 -8C6j7j4mlJNOLkjljkj%j%jJj%%jJjJ%%%%%%J%%%%%J%%%j%%%%%%%%jJj%JjJjJj%%%%%%%%%%%%% -82A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%jJ%%%%%%%%%jJ%%%%%jJ%%%%%%%% -158Aj%%JjJj%%%%%JjJj%%%%%JjJj%%%Jj%%%%%%%%%%%%%%%%Jj%%%Jj%%%%Jj%Jj%%%%%%%%%%%%% -233@%%%%%%%%%%%%%%%%%%%%%%%%%%JjJ%%%jJ%%jJJ%J%%j%j%%j%%%%%%%%%%%%%%%%%%%%%%%%%% -308@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -383@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -458@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -533@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -608@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -683@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -758@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -833@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -908@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -983@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1058@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1132@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1206@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1280@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1354@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1428@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1502@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1576@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1650@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1724@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1798@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1872@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1946@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2020@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2094@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2168@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2242@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2316@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2390@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2464@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2538@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2612@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2686@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2760@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2834@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2908@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2982@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3056@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3130@%%%%%%%%%%%%%%%%%%%%%%%%%% -3156@ $$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=25 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.4500045776367188, 3333.3333333333335) (3.4500045776367188, 3333.3333333333335) (3.4500045776367188, 3333.3333333333335) (7.9899749755859375, 6663.815152424439) (5.895721435546875, 3331.2916600431176) (5.8842926025390625, 3331.4028883689843) (4.23138427734375, 886.9685011616327) (4.2238006591796875, 2559.3447365166776) (4.216217041015625, 2559.584558228152) (4.2086334228515625, 887.3703063479506) (3.8369293212890625, 1689.123628080039) (3.8283843994140625, 1696.1721856746235) (3.811614990234375, 1696.4117896449693) (3.803070068359375, 1689.1789984732573) (3.8958892822265625, 1707.9480400525579) (3.8894805908203125, 1712.0216603518093) (3.8704681396484375, 1711.7629890638595) (3.864166259765625, 1709.6797429018009) (4.42919921875, 1709.2367624217277) (4.4214019775390625, 1893.1413767135975) (4.4186248779296875, 1893.2731422529232) (4.41082763671875, 1712.367887529667) (4.7510223388671875, 1695.441366557823) (4.740020751953125, 3358.4812421957736) (4.7290191650390625, 1695.7380470110827) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 9129323 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=25 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.45, , <22>) (3.45, , <23>) (3.45, , <24>) (7.99, , <27>) (5.89, , <28>) (5.89, , <28>) (4.22, , <29>) (4.22, , <29>) (4.22, , <29>) (4.22, , <29>) (3.82,
, <30>) (3.82,
, <30>) (3.82,
, <30>) (3.82,
, <30>) (3.88,
, <31>) (3.88,
, <31>) (3.88,
, <31>) (3.88,
, <31>) (4.42,
, <33>) (4.42,
, <33>) (4.42,
, <33>) (4.42,
, <33>) (4.74, , <35>) (4.74, , <35>) (4.74, , <35>) ##END= ##END= ##TITLE=NP0000788, Submission ID 266, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=1-Methylguanosine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C11 H15 N5 O5 ##ATOMLIST= 1 C 0 2 N 0 3 C 0 4 N 0 5 N 0 6 C 0 7 C 0 8 N 0 9 C 0 10 N 0 11 C 0 12 O 0 13 C 0 14 C 0 15 O 0 16 C 0 17 O 0 18 C 0 19 O 0 20 C 0 21 O 0 22 H 0 23 H 0 24 H 0 25 H 0 26 H 0 27 H 0 28 H 0 29 H 0 30 H 0 31 H 0 32 H 0 33 H 0 34 H 0 35 H 0 36 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 3 5 D 5 6 S 6 7 D 7 8 S 8 9 D 9 10 S 10 11 S 11 12 S 12 13 S 13 14 S 14 15 S 13 16 S 16 17 S 16 18 S 18 19 S 7 20 S 20 21 D 20 2 S 10 6 S 18 11 S 1 22 S 1 23 S 1 24 S 4 25 S 4 26 S 9 27 S 11 28 S 13 29 S 14 30 S 14 31 S 15 32 S 16 33 S 17 34 S 18 35 S 19 36 S ##STEREOCENTER= 11 M 0 13 M 0 16 P 0 18 P 0 ##$MOLFILE= RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.3763 0.7317 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 0.5084 0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.4366 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 0.5919 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.2293 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 0.0848 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 0.1537 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -0.0215 2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.1920 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -0.1279 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -0.2626 -0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9320 0.8139 -0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 0.3422 -0.9987 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2758 1.3280 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 1.6515 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -0.9166 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2900 -1.7682 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.5027 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9343 -2.2939 -1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 0.3657 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.4298 2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 1.7975 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 0.2521 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 0.2649 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.1022 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 1.4263 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -0.3497 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -0.4080 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 0.0678 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 2.1982 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.8329 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 1.8237 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.6909 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 -2.1264 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -2.1273 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.8478 -2.2645 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 20 1 0 20 21 2 0 20 2 1 0 10 6 1 0 18 11 1 0 1 22 1 0 1 23 1 0 1 24 1 0 4 25 1 0 4 26 1 0 9 27 1 0 11 28 1 6 13 29 1 6 14 30 1 0 14 31 1 0 15 32 1 0 16 33 1 1 17 34 1 0 18 35 1 1 19 36 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,29611.00,0.0 ##XUNITS=PPM ##FIRSTX=10.855559909847102 ##LASTX=-1.1570074322203707 ##MINX=-1.1570074322203707 ##MAXX=10.855559909847102 ##XFACTOR=0.0003666056502602544 ##NPOINTS=32768 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-7.751500018640426 ##LASTY=-0.848286818092174 ##MINY=-510612.1182773195 ##MAXY=10000.0 ##YFACTOR=15.583120770205374 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 29611@j%J%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29537@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29463@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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16082F6K5J7Lj0j8j9j8j4j1pmljj%JJJKKKJKMJ1K0K6K3J1lj5k0j9j7j3romljjj%%%%%%%J%%%%% 16027Aj%%%%%%%%%%%%%%%%%%%%%JjJj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15953@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15879@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15805@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15731@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15657@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15583@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15509@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15435@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15361@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 15287@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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4716BjJ%%LKJ%jkjjjj%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4641@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4566@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4416@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4341@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4266@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4191@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4116@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 4041@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3966@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3816@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3741@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3666@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3591@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3516@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3441@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3366@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3291@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3216@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3141@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3066@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2991@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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2016@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1941@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1866@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1791@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%J%%%J%%%J%KMOQM%lmnnlkkjj%%%%J%J%J 1716EJJK%J%%%%jJ%%%%KKMKJ%jkkkkjjj%%J%%%jjjj%jj%j%%%%J%%%JJLOPNJlnnmmkkjj%%%%%%% 1641A%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1566@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1416@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1341@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1266@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1191@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1116@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1041@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 966@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 814@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 738@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 662@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 586@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 510@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 434@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj% 358@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J 282AjJ%%j%J%%%%%jJ%JJ%%%jj%%%%j%%%%%Jj%%%%J%%%%%%%%%%%%%%%JLJj%jjjj%j%%%%%%J%j%% 206@%%%%%%%Jj%%%%%%%%%%%%Jj%%%%%%%%%%%%%%JjJj%%%JjJj%J%%jJ%%Jj%%%%j%%%%%%%%%%%%% 130@%%%%%%%JjJj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%jJjJ 54@jJ%%%j%%%%%%J%%J%%%%%%JjJ%%%%JjJ%JJJKPQJJjKLMRONj8N%O9K75K09jq1j18j09r3p1m9l5 -8C6j7j4mlJNOLkjljkj%j%jJj%%jJjJ%%%%%%J%%%%%J%%%j%%%%%%%%jJj%JjJjJj%%%%%%%%%%%%% -82A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%jJ%%%%%%%%%jJ%%%%%jJ%%%%%%%% -158Aj%%JjJj%%%%%JjJj%%%%%JjJj%%%Jj%%%%%%%%%%%%%%%%Jj%%%Jj%%%%Jj%Jj%%%%%%%%%%%%% -233@%%%%%%%%%%%%%%%%%%%%%%%%%%JjJ%%%jJ%%jJJ%J%%j%j%%j%%%%%%%%%%%%%%%%%%%%%%%%%% -308@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -383@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -458@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -533@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -608@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-1576@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1650@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1724@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1798@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1872@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1946@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2020@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2094@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2168@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2242@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2316@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2390@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2464@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2538@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2612@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2686@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2760@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2834@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2908@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2982@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3056@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3130@%%%%%%%%%%%%%%%%%%%%%%%%%% -3156@ $$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=25 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.4500045776367188, 3333.3333333333335) (3.4500045776367188, 3333.3333333333335) (3.4500045776367188, 3333.3333333333335) (7.9899749755859375, 6663.815152424439) (5.895721435546875, 3331.2916600431176) (5.8842926025390625, 3331.4028883689843) (4.23138427734375, 886.9685011616327) (4.2238006591796875, 2559.3447365166776) (4.216217041015625, 2559.584558228152) (4.2086334228515625, 887.3703063479506) (3.8369293212890625, 1689.123628080039) (3.8283843994140625, 1696.1721856746235) (3.811614990234375, 1696.4117896449693) (3.803070068359375, 1689.1789984732573) (3.8958892822265625, 1707.9480400525579) (3.8894805908203125, 1712.0216603518093) (3.8704681396484375, 1711.7629890638595) (3.864166259765625, 1709.6797429018009) (4.42919921875, 1709.2367624217277) (4.4214019775390625, 1893.1413767135975) (4.4186248779296875, 1893.2731422529232) (4.41082763671875, 1712.367887529667) (4.7510223388671875, 1695.441366557823) (4.740020751953125, 3358.4812421957736) (4.7290191650390625, 1695.7380470110827) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 9129323 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=25 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.45, , <22>) (3.45, , <23>) (3.45, , <24>) (7.99, , <27>) (5.89, , <28>) (5.89, , <28>) (4.22, , <29>) (4.22, , <29>) (4.22, , <29>) (4.22, , <29>) (3.82,
, <30>) (3.82,
, <30>) (3.82,
, <30>) (3.82,
, <30>) (3.88,
, <31>) (3.88,
, <31>) (3.88,
, <31>) (3.88,
, <31>) (4.42,
, <33>) (4.42,
, <33>) (4.42,
, <33>) (4.42,
, <33>) (4.74, , <35>) (4.74, , <35>) (4.74, , <35>) ##END= ##END=