Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Inosine

Simulation outputs:

InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01816
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Inosine Solute Saturated1
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

20 21 22 23 24 25 26 27
20 3.644 -12.4 0 0 3.71 1.33 0 0
21 0 3.683 0 0 3.71 1.33 0 0
22 0 0 8.043 0 0 0 0 0
23 0 0 0 7.9 0 0 0 1.33
24 0 0 0 0 4.087 3.07 0.62 0.62
25 0 0 0 0 0 4.246 4.94 0.57
26 0 0 0 0 0 0 4.566 4.93
27 0 0 0 0 0 0 0 6.203

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
3.8394 0.139417 standard
3.84614 0.139517 standard
3.86043 0.244549 standard
3.86716 0.245001 standard
3.91608 0.249783 standard
3.92091 0.251167 standard
3.93711 0.143472 standard
3.94194 0.14173 standard
4.27177 0.0996024 standard
4.27694 0.137081 standard
4.27874 0.166318 standard
4.27953 0.165496 standard
4.2846 0.172303 standard
4.2864 0.146447 standard
4.29146 0.109428 standard
4.43561 0.198434 standard
4.44359 0.377411 standard
4.45157 0.189646 standard
4.74091 0.197358 standard
4.74914 0.258445 standard
4.75018 0.263406 standard
4.75835 0.187967 standard
6.05284 0.376241 standard
6.06236 0.376241 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.51729 0.00621612 standard
3.85533 0.414875 standard
3.92581 0.755571 standard
4.13547 0.108635 standard
4.24636 0.206159 standard
4.33842 0.349684 standard
4.45004 0.352817 standard
4.56188 0.169875 standard
4.63004 0.194639 standard
4.76816 0.2324 standard
4.88156 0.122718 standard
5.81137 0.00698213 standard
5.99284 0.394097 standard
6.13008 0.320573 standard
8.18208 1.0 standard
8.30713 0.999992 standard
3.64271 0.012931 standard
3.70301 0.015575 standard
3.85309 0.385045 standard
3.87202 0.415941 standard
3.91527 0.775182 standard
4.0399 0.0160801 standard
4.08096 0.0234651 standard
4.13115 0.0212911 standard
4.18197 0.0992211 standard
4.2593 0.195462 standard
4.31394 0.228847 standard
4.37148 0.322099 standard
4.44708 0.344308 standard
4.52489 0.164277 standard
4.66902 0.210206 standard
4.76137 0.257022 standard
4.8371 0.152198 standard
6.01251 0.399275 standard
6.1061 0.348662 standard
8.18207 1.0 standard
8.30714 0.999996 standard
3.70105 0.02032 standard
3.74748 0.0225621 standard
3.85851 0.367755 standard
3.88025 0.414652 standard
3.90721 0.596406 standard
4.03714 0.0265393 standard
4.07415 0.0218251 standard
4.20664 0.0976093 standard
4.26536 0.186546 standard
4.30625 0.212539 standard
4.34937 0.136851 standard
4.3883 0.234432 standard
4.44575 0.35485 standard
4.50477 0.167563 standard
4.58622 0.00763612 standard
4.68761 0.214231 standard
4.75747 0.267664 standard
4.81548 0.166469 standard
6.02318 0.396899 standard
6.09394 0.358134 standard
8.18207 1.0 standard
8.30714 0.999998 standard
3.72026 0.0243021 standard
3.76195 0.0264621 standard
3.86025 0.359029 standard
3.88336 0.418874 standard
3.90271 0.535512 standard
3.91455 0.500501 standard
4.02275 0.0290336 standard
4.05586 0.0249274 standard
4.21499 0.097431 standard
4.26727 0.183952 standard
4.30337 0.205859 standard
4.34266 0.129274 standard
4.39382 0.229323 standard
4.44533 0.358749 standard
4.49797 0.17037 standard
4.69403 0.213791 standard
4.75624 0.269515 standard
4.80822 0.169944 standard
6.02681 0.395582 standard
6.08987 0.360764 standard
8.18207 1.0 standard
8.30714 0.999998 standard
3.73552 0.0282814 standard
3.77336 0.0304202 standard
3.8615 0.35025 standard
3.88618 0.431912 standard
3.89955 0.511658 standard
3.91457 0.45899 standard
4.01136 0.0326805 standard
4.04119 0.0290223 standard
4.22168 0.0977219 standard
4.26885 0.181556 standard
4.30112 0.202279 standard
4.33714 0.124939 standard
4.39835 0.2256 standard
4.44501 0.361279 standard
4.49249 0.172337 standard
4.69928 0.212402 standard
4.75528 0.269717 standard
4.8024 0.172394 standard
6.02981 0.39347 standard
6.08662 0.362169 standard
8.18207 1.0 standard
8.30715 0.999999 standard
3.80141 0.067015 standard
3.82109 0.0703276 standard
3.86449 0.304592 standard
3.8842 0.349631 standard
3.90015 0.325624 standard
3.91499 0.342776 standard
3.96326 0.0705748 standard
3.97809 0.0695686 standard
4.25183 0.0996587 standard
4.27536 0.172717 standard
4.29097 0.181837 standard
4.29448 0.166963 standard
4.31046 0.112574 standard
4.42015 0.208744 standard
4.44393 0.37304 standard
4.46786 0.182008 standard
4.72386 0.2034 standard
4.74857 0.246654 standard
4.75186 0.266687 standard
4.77599 0.182677 standard
6.04347 0.384228 standard
6.07203 0.369269 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.82138 0.0952988 standard
3.83468 0.0995495 standard
3.86344 0.27813 standard
3.87676 0.298912 standard
3.90717 0.286528 standard
3.91694 0.303394 standard
3.94922 0.101627 standard
3.95904 0.0999247 standard
4.26188 0.10091 standard
4.27236 0.137115 standard
4.27739 0.171549 standard
4.28767 0.178169 standard
4.29065 0.156758 standard
4.30104 0.109292 standard
4.42781 0.203521 standard
4.44372 0.374565 standard
4.45969 0.185144 standard
4.73233 0.201772 standard
4.74868 0.252093 standard
4.75095 0.26226 standard
4.76712 0.183495 standard
6.04813 0.375909 standard
6.06722 0.376087 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.83068 0.11455 standard
3.84073 0.116407 standard
3.86222 0.261319 standard
3.87227 0.274838 standard
3.91133 0.268102 standard
3.91863 0.280364 standard
3.94286 0.120989 standard
3.95017 0.120189 standard
4.26683 0.10167 standard
4.27457 0.136115 standard
4.27843 0.171058 standard
4.28609 0.175169 standard
4.2885 0.151788 standard
4.29626 0.107833 standard
4.43171 0.200703 standard
4.44364 0.376113 standard
4.45563 0.187754 standard
4.73664 0.199836 standard
4.74885 0.252687 standard
4.7506 0.260609 standard
4.76271 0.18591 standard
6.05046 0.376454 standard
6.06474 0.376456 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.83603 0.130477 standard
3.84405 0.130236 standard
3.86122 0.24983 standard
3.86929 0.254978 standard
3.9141 0.259969 standard
3.91992 0.261671 standard
3.93929 0.134289 standard
3.94511 0.132119 standard
4.26979 0.0989026 standard
4.27591 0.134106 standard
4.27905 0.16727 standard
4.28516 0.176242 standard
4.28719 0.148275 standard
4.29334 0.11066 standard
4.43403 0.19975 standard
4.44363 0.376874 standard
4.45315 0.189375 standard
4.73922 0.198804 standard
4.74896 0.25395 standard
4.75036 0.260297 standard
4.76014 0.187439 standard
6.05185 0.37699 standard
6.06335 0.37699 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.8394 0.139408 standard
3.84614 0.139509 standard
3.86043 0.244563 standard
3.86716 0.245015 standard
3.91608 0.249799 standard
3.92091 0.251184 standard
3.93711 0.143465 standard
3.94194 0.141723 standard
4.27177 0.0996064 standard
4.27694 0.1371 standard
4.27874 0.166343 standard
4.27953 0.16552 standard
4.2846 0.172327 standard
4.2864 0.146468 standard
4.29146 0.109434 standard
4.43561 0.198439 standard
4.44359 0.377414 standard
4.45157 0.189649 standard
4.74091 0.197362 standard
4.74914 0.258472 standard
4.75018 0.263432 standard
4.75835 0.187969 standard
6.05284 0.376243 standard
6.06236 0.376244 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84178 0.146341 standard
3.84753 0.146635 standard
3.85983 0.237634 standard
3.86558 0.237792 standard
3.91752 0.241728 standard
3.92171 0.243522 standard
3.93552 0.150514 standard
3.93966 0.149037 standard
4.27326 0.100459 standard
4.27764 0.138428 standard
4.2793 0.172016 standard
4.28406 0.175091 standard
4.28575 0.143862 standard
4.29008 0.10863 standard
4.4367 0.197652 standard
4.44359 0.37721 standard
4.45038 0.19031 standard
4.74219 0.196775 standard
4.74917 0.256652 standard
4.75012 0.261036 standard
4.75706 0.188706 standard
6.05353 0.376266 standard
6.06166 0.376266 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84277 0.149193 standard
3.84812 0.149572 standard
3.85953 0.234605 standard
3.86498 0.234636 standard
3.91816 0.239784 standard
3.92201 0.240881 standard
3.93492 0.153465 standard
3.93877 0.152094 standard
4.27375 0.100392 standard
4.27793 0.138553 standard
4.27951 0.173675 standard
4.28402 0.172892 standard
4.28544 0.146379 standard
4.28948 0.108517 standard
4.4372 0.197459 standard
4.44359 0.377061 standard
4.44998 0.190405 standard
4.74269 0.196596 standard
4.74916 0.257384 standard
4.75003 0.261391 standard
4.75657 0.188872 standard
6.05383 0.376334 standard
6.06137 0.376334 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84357 0.151619 standard
3.84862 0.152063 standard
3.85934 0.2322 standard
3.86439 0.232145 standard
3.91866 0.236903 standard
3.92231 0.237936 standard
3.93443 0.155826 standard
3.93808 0.154537 standard
4.27425 0.100812 standard
4.27811 0.13849 standard
4.27951 0.169788 standard
4.28382 0.174545 standard
4.28514 0.146642 standard
4.28899 0.108107 standard
4.43759 0.20079 standard
4.44359 0.376826 standard
4.44959 0.187057 standard
4.74309 0.192625 standard
4.74924 0.261048 standard
4.75002 0.261048 standard
4.75617 0.192626 standard
6.05403 0.376199 standard
6.06117 0.376199 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84486 0.155718 standard
3.84941 0.156271 standard
3.85894 0.228035 standard
3.8634 0.22784 standard
3.91955 0.232461 standard
3.9228 0.233396 standard
3.93353 0.160095 standard
3.93679 0.158933 standard
4.27514 0.101506 standard
4.27845 0.136255 standard
4.27979 0.168091 standard
4.28365 0.174743 standard
4.28474 0.148426 standard
4.2882 0.107701 standard
4.43829 0.200085 standard
4.44359 0.376594 standard
4.44889 0.187866 standard
4.74378 0.192673 standard
4.7492 0.2577 standard
4.74996 0.2577 standard
4.75538 0.192673 standard
6.05443 0.376197 standard
6.06077 0.376197 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84545 0.157629 standard
3.84971 0.158207 standard
3.85874 0.226127 standard
3.863 0.225871 standard
3.91994 0.230781 standard
3.923 0.231666 standard
3.93323 0.162035 standard
3.93629 0.160941 standard
4.27543 0.10133 standard
4.27865 0.137286 standard
4.27982 0.165731 standard
4.28034 0.163729 standard
4.28355 0.170139 standard
4.2847 0.144344 standard
4.2879 0.10748 standard
4.43849 0.199514 standard
4.44359 0.376327 standard
4.44859 0.188214 standard
4.74408 0.192525 standard
4.74932 0.262101 standard
4.74994 0.262139 standard
4.75508 0.192757 standard
6.05463 0.376305 standard
6.06057 0.376305 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84595 0.15923 standard
3.85001 0.159855 standard
3.85854 0.224462 standard
3.8626 0.224146 standard
3.92034 0.229439 standard
3.9232 0.230282 standard
3.93294 0.163932 standard
3.9358 0.162893 standard
4.27573 0.101312 standard
4.27888 0.140205 standard
4.27994 0.170414 standard
4.28344 0.174502 standard
4.28448 0.147015 standard
4.2875 0.107718 standard
4.43878 0.199338 standard
4.44359 0.376125 standard
4.4484 0.188331 standard
4.74438 0.192579 standard
4.74928 0.256799 standard
4.74998 0.256799 standard
4.75488 0.192579 standard
6.05472 0.376125 standard
6.06047 0.376125 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84674 0.161895 standard
3.8505 0.162591 standard
3.85824 0.221704 standard
3.86191 0.221309 standard
3.92094 0.226818 standard
3.9235 0.227599 standard
3.93234 0.166463 standard
3.935 0.165484 standard
4.27633 0.101775 standard
4.27916 0.141035 standard
4.28015 0.173139 standard
4.28324 0.176524 standard
4.28419 0.146975 standard
4.28701 0.107078 standard
4.43918 0.198696 standard
4.44359 0.375735 standard
4.4479 0.189011 standard
4.74487 0.192765 standard
4.74927 0.257938 standard
4.74989 0.257889 standard
4.75439 0.192497 standard
6.05502 0.376267 standard
6.06018 0.376267 standard
8.18207 1.0 standard
8.30715 1.0 standard
3.84808 0.164957 standard
3.8512 0.167226 standard
3.85775 0.21705 standard
3.86092 0.216528 standard
3.92183 0.221316 standard
3.9241 0.222041 standard
3.93155 0.170849 standard
3.93382 0.169972 standard
4.27712 0.10192 standard
4.2795 0.13778 standard
4.28043 0.171447 standard
4.28294 0.174243 standard
4.28384 0.142771 standard
4.28622 0.106403 standard
4.43987 0.197977 standard
4.44359 0.374834 standard
4.44721 0.189892 standard
4.74557 0.192527 standard
4.74934 0.252827 standard
4.74992 0.252892 standard
4.75359 0.192848 standard
6.05542 0.376265 standard
6.05978 0.376265 standard
8.18207 1.0 standard
8.30715 1.0 standard
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