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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Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Xanthosine

Simulation outputs:

InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01905
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
Xanthosine Solute 100mM
D2O Solvent 100%
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

23 27 26 25 24 21 22
23 7.864 0 0 0 0 0 0
27 0 5.854 6.357 0 0 0 0
26 0 0 4.762 4.887 0 0 0
25 0 0 0 4.4 3.15 0 0
24 0 0 0 0 4.255 2.78 3.52
21 0 0 0 0 0 3.893 -12.895
22 0 0 0 0 0 0 3.799

Spectra

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

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PPM Amplitude Peak Type
3.77584 0.179165 standard
3.78453 0.179603 standard
3.80807 0.340974 standard
3.81676 0.34758 standard
3.87623 0.355338 standard
3.88311 0.362623 standard
3.90846 0.184524 standard
3.91534 0.182385 standard
4.24278 0.145787 standard
4.25056 0.354054 standard
4.25842 0.361805 standard
4.26621 0.159869 standard
4.39001 0.276674 standard
4.39794 0.291207 standard
4.4021 0.327035 standard
4.40999 0.267873 standard
4.74775 0.268738 standard
4.76014 0.306773 standard
4.76345 0.319347 standard
4.77585 0.252096 standard
5.84614 0.506959 standard
5.862 0.50696 standard
7.86368 1.0 standard
3.47414 0.0123451 standard
3.55637 0.0175331 standard
3.8154 0.56792 standard
3.8778 1.0 standard
4.14139 0.167648 standard
4.21364 0.337604 standard
4.29995 0.496127 standard
4.42053 0.43728 standard
4.49442 0.243606 standard
4.63121 0.254593 standard
4.78542 0.313459 standard
4.9011 0.185488 standard
5.78266 0.527174 standard
5.93689 0.398702 standard
7.86368 0.941125 standard
3.59267 0.0255901 standard
3.64717 0.03035 standard
3.80743 0.526612 standard
3.83338 0.608649 standard
3.86565 0.880467 standard
4.04658 0.034289 standard
4.09201 0.038365 standard
4.17698 0.156722 standard
4.22765 0.35705 standard
4.27822 0.36512 standard
4.33396 0.438266 standard
4.414 0.414366 standard
4.46508 0.254497 standard
4.67257 0.284531 standard
4.75368 0.231601 standard
4.7765 0.349115 standard
4.85515 0.226188 standard
5.80431 0.548276 standard
5.90887 0.456323 standard
7.86368 1.0 standard
3.6504 0.038986 standard
3.69225 0.0440989 standard
3.81136 0.486871 standard
3.8523 0.767927 standard
3.87439 0.625019 standard
4.00173 0.0439034 standard
4.03624 0.0449316 standard
4.19599 0.151493 standard
4.2345 0.360427 standard
4.27269 0.363986 standard
4.311 0.192327 standard
4.35108 0.315744 standard
4.39214 0.214508 standard
4.41055 0.390261 standard
4.4494 0.257299 standard
4.69367 0.282682 standard
4.75493 0.256299 standard
4.77203 0.346681 standard
4.83217 0.236957 standard
5.81603 0.539267 standard
5.89489 0.469561 standard
7.86368 1.0 standard
3.66928 0.0459191 standard
3.70681 0.0508764 standard
3.8124 0.472931 standard
3.84779 0.882356 standard
3.87448 0.582337 standard
3.98725 0.0502985 standard
4.01806 0.0513686 standard
4.2024 0.150808 standard
4.23674 0.36206 standard
4.27085 0.365291 standard
4.30503 0.180537 standard
4.3563 0.306394 standard
4.39235 0.225228 standard
4.40938 0.384091 standard
4.44401 0.258638 standard
4.70094 0.280919 standard
4.75553 0.264698 standard
4.77063 0.34543 standard
4.82443 0.240574 standard
5.82008 0.536621 standard
5.89024 0.473625 standard
7.86368 1.0 standard
3.68428 0.0529521 standard
3.71819 0.058433 standard
3.81309 0.46182 standard
3.84714 0.95645 standard
3.87457 0.552997 standard
3.9759 0.0570195 standard
4.00362 0.0586536 standard
4.20759 0.150406 standard
4.23854 0.363366 standard
4.26933 0.364555 standard
4.30023 0.174073 standard
4.36051 0.300476 standard
4.39279 0.233517 standard
4.40846 0.376637 standard
4.43972 0.25946 standard
4.70681 0.278723 standard
4.75606 0.269911 standard
4.7696 0.342915 standard
4.81822 0.242447 standard
5.82331 0.533943 standard
5.88659 0.47743 standard
7.86368 1.0 standard
3.74801 0.113958 standard
3.76533 0.120956 standard
3.81246 0.397108 standard
3.8298 0.432569 standard
3.86381 0.410452 standard
3.87769 0.437289 standard
3.92828 0.118059 standard
3.94216 0.121969 standard
4.23101 0.149893 standard
4.24661 0.362424 standard
4.26215 0.360983 standard
4.27778 0.158745 standard
4.38005 0.28295 standard
4.39603 0.272471 standard
4.40423 0.344253 standard
4.42001 0.264106 standard
4.73393 0.270298 standard
4.75868 0.293368 standard
4.76537 0.329123 standard
4.79001 0.251715 standard
5.8384 0.520392 standard
5.87013 0.493053 standard
7.86368 1.0 standard
3.76702 0.152173 standard
3.77858 0.155779 standard
3.80996 0.362277 standard
3.82162 0.38153 standard
3.87168 0.371257 standard
3.88091 0.389385 standard
3.91462 0.15904 standard
3.92386 0.161443 standard
4.23884 0.1501 standard
4.24929 0.35814 standard
4.25965 0.358475 standard
4.27005 0.156045 standard
4.38667 0.278234 standard
4.3973 0.285779 standard
4.40278 0.332882 standard
4.41334 0.266755 standard
4.74315 0.271351 standard
4.75966 0.304165 standard
4.7641 0.320935 standard
4.78056 0.249786 standard
5.84356 0.506989 standard
5.86468 0.506992 standard
7.86368 1.0 standard
3.77584 0.179147 standard
3.78453 0.179585 standard
3.80807 0.341006 standard
3.81676 0.347614 standard
3.87623 0.355378 standard
3.88311 0.362666 standard
3.90846 0.184509 standard
3.91534 0.182368 standard
4.24278 0.145802 standard
4.25056 0.354094 standard
4.25842 0.361849 standard
4.26621 0.159889 standard
4.39001 0.276686 standard
4.39794 0.291227 standard
4.4021 0.327035 standard
4.41001 0.267775 standard
4.74775 0.268747 standard
4.76014 0.306807 standard
4.76345 0.319384 standard
4.77585 0.2521 standard
5.84614 0.506964 standard
5.862 0.506964 standard
7.86368 1.0 standard
3.78089 0.194297 standard
3.78791 0.195005 standard
3.80668 0.331759 standard
3.81369 0.331702 standard
3.8792 0.338958 standard
3.8847 0.34021 standard
3.90498 0.200021 standard
3.91049 0.19829 standard
4.24514 0.14704 standard
4.25136 0.352174 standard
4.25763 0.361096 standard
4.26385 0.158375 standard
4.39199 0.275255 standard
4.39841 0.295055 standard
4.40171 0.324085 standard
4.408 0.268819 standard
4.75053 0.266977 standard
4.76049 0.306852 standard
4.76319 0.317117 standard
4.77303 0.253952 standard
5.84772 0.506962 standard
5.86041 0.506962 standard
7.86368 1.0 standard
3.78416 0.204996 standard
3.78999 0.205829 standard
3.80568 0.321038 standard
3.81151 0.320723 standard
3.88127 0.327565 standard
3.88589 0.328673 standard
3.9028 0.210706 standard
3.90742 0.209211 standard
4.24671 0.147671 standard
4.25194 0.356094 standard
4.25713 0.35472 standard
4.26232 0.15706 standard
4.39337 0.274776 standard
4.39869 0.297998 standard
4.40142 0.32197 standard
4.40672 0.268969 standard
4.75241 0.265973 standard
4.76066 0.307796 standard
4.76291 0.316324 standard
4.77115 0.254949 standard
5.84871 0.506918 standard
5.85932 0.506918 standard
7.86368 1.0 standard
3.78644 0.212854 standard
3.79143 0.213334 standard
3.80489 0.313431 standard
3.80983 0.312956 standard
3.88286 0.319721 standard
3.88679 0.32073 standard
3.90131 0.218859 standard
3.90524 0.217528 standard
4.2478 0.148242 standard
4.25228 0.350725 standard
4.25675 0.363064 standard
4.26119 0.156709 standard
4.39426 0.278802 standard
4.39887 0.303087 standard
4.40123 0.315829 standard
4.40573 0.264731 standard
4.7538 0.260529 standard
4.76084 0.314074 standard
4.76272 0.313999 standard
4.76986 0.260293 standard
5.84951 0.506875 standard
5.85863 0.506875 standard
7.86368 1.0 standard
3.78733 0.216082 standard
3.79198 0.217031 standard
3.80449 0.309541 standard
3.80923 0.308981 standard
3.88345 0.315759 standard
3.88719 0.316746 standard
3.90071 0.222342 standard
3.90434 0.221074 standard
4.24829 0.149051 standard
4.25243 0.353824 standard
4.25655 0.357726 standard
4.2608 0.15544 standard
4.39466 0.278298 standard
4.39897 0.304586 standard
4.40113 0.316469 standard
4.40534 0.265259 standard
4.7543 0.260408 standard
4.76094 0.316986 standard
4.76261 0.316987 standard
4.76926 0.260409 standard
5.84981 0.507013 standard
5.85823 0.507013 standard
7.86368 1.0 standard
3.78813 0.218914 standard
3.79247 0.219887 standard
3.80419 0.306731 standard
3.80864 0.306117 standard
3.88405 0.313541 standard
3.88749 0.314496 standard
3.90011 0.224986 standard
3.90355 0.223747 standard
4.24868 0.149241 standard
4.25254 0.35654 standard
4.25645 0.351942 standard
4.2604 0.155579 standard
4.39505 0.278857 standard
4.39896 0.304121 standard
4.40104 0.314573 standard
4.40504 0.265062 standard
4.75479 0.260552 standard
4.76092 0.311111 standard
4.76264 0.311112 standard
4.76877 0.260552 standard
5.8501 0.506959 standard
5.85803 0.506959 standard
7.86368 1.0 standard
3.78941 0.223675 standard
3.79327 0.22468 standard
3.8037 0.302003 standard
3.80765 0.301311 standard
3.88494 0.307635 standard
3.88808 0.308562 standard
3.89932 0.22987 standard
3.90236 0.228717 standard
4.24927 0.148784 standard
4.25282 0.347533 standard
4.25626 0.360558 standard
4.25971 0.155781 standard
4.39555 0.277588 standard
4.39906 0.302918 standard
4.40095 0.31314 standard
4.40445 0.266195 standard
4.75559 0.260614 standard
4.76101 0.310563 standard
4.76255 0.310563 standard
4.76797 0.260614 standard
5.8505 0.50698 standard
5.85754 0.50698 standard
7.86368 1.0 standard
3.78991 0.22564 standard
3.79357 0.226651 standard
3.8035 0.300554 standard
3.80715 0.299855 standard
3.88533 0.305956 standard
3.88828 0.306858 standard
3.89892 0.231331 standard
3.90187 0.23019 standard
4.24957 0.148942 standard
4.2529 0.362481 standard
4.25616 0.356248 standard
4.25941 0.155911 standard
4.39585 0.27775 standard
4.39915 0.307087 standard
4.40085 0.31563 standard
4.40425 0.265832 standard
4.75588 0.260442 standard
4.76112 0.316973 standard
4.76244 0.316973 standard
4.76768 0.260442 standard
5.8507 0.507034 standard
5.85734 0.507034 standard
7.86368 1.0 standard
3.79041 0.227529 standard
3.79386 0.228548 standard
3.8033 0.29885 standard
3.80676 0.298126 standard
3.88573 0.304746 standard
3.88848 0.305622 standard
3.89862 0.233645 standard
3.90137 0.232547 standard
4.24987 0.150084 standard
4.25293 0.359034 standard
4.25606 0.351675 standard
4.25922 0.154839 standard
4.39604 0.277611 standard
4.39914 0.303787 standard
4.40085 0.311973 standard
4.40405 0.266187 standard
4.75618 0.260496 standard
4.76111 0.312185 standard
4.76245 0.312186 standard
4.76738 0.260497 standard
5.8509 0.506958 standard
5.85724 0.506958 standard
7.86368 1.0 standard
3.7912 0.230543 standard
3.79436 0.231587 standard
3.8029 0.294863 standard
3.80616 0.294064 standard
3.88642 0.302191 standard
3.88888 0.303032 standard
3.89813 0.237346 standard
3.90058 0.236306 standard
4.25026 0.15258 standard
4.25311 0.353425 standard
4.25595 0.351542 standard
4.25883 0.152702 standard
4.39634 0.272663 standard
4.39924 0.307983 standard
4.40075 0.309004 standard
4.40366 0.271432 standard
4.75668 0.260391 standard
4.76121 0.316523 standard
4.76235 0.316523 standard
4.76688 0.260391 standard
5.85119 0.507006 standard
5.85694 0.506996 standard
7.86368 1.0 standard
3.79249 0.235453 standard
3.79515 0.236516 standard
3.8024 0.290785 standard
3.80507 0.289948 standard
3.88741 0.297461 standard
3.88947 0.298264 standard
3.89733 0.24251 standard
3.89939 0.241543 standard
4.25095 0.153145 standard
4.25331 0.352626 standard
4.25569 0.365828 standard
4.25813 0.151699 standard
4.39693 0.272095 standard
4.39933 0.307477 standard
4.40066 0.307477 standard
4.40306 0.272095 standard
4.75747 0.260431 standard
4.7613 0.316422 standard
4.76226 0.316422 standard
4.76609 0.260431 standard
5.85159 0.507022 standard
5.85645 0.507024 standard
7.86368 1.0 standard
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