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 entry NMR-STAR

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Dihydroorotic-acid

Simulation outputs:

InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01268
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

12 13 14
12 2.788 -17.026 6.023
13 0 2.975 7.156
14 0 0 4.114

Spectra

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

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PPM Amplitude Peak Type
2.76353 0.533966 standard
2.77562 0.540897 standard
2.79765 0.770632 standard
2.80963 0.765365 standard
2.95208 0.760689 standard
2.96635 0.763622 standard
2.9862 0.536509 standard
3.00047 0.531416 standard
4.10117 0.663917 standard
4.11429 1.00004 standard
4.12742 0.663917 standard
2.34828 0.0284411 standard
2.51655 0.047284 standard
2.77548 0.720655 standard
2.81326 0.745659 standard
2.94499 1.0 standard
2.96951 0.986257 standard
3.23818 0.0328831 standard
3.39975 0.0509141 standard
3.96175 0.440928 standard
4.12551 0.633473 standard
4.28912 0.266542 standard
2.51379 0.06892 standard
2.62213 0.0984478 standard
2.79733 0.813595 standard
2.8518 0.885716 standard
2.90509 1.0 standard
2.96189 0.93754 standard
3.13448 0.072257 standard
3.24555 0.0985341 standard
4.00981 0.528999 standard
4.11923 0.853746 standard
4.22863 0.377363 standard
2.59274 0.0819991 standard
2.67225 0.105384 standard
2.80534 0.596163 standard
2.87988 1.0 standard
2.95751 0.658681 standard
3.08515 0.0836924 standard
3.17012 0.105038 standard
4.03489 0.401152 standard
4.11698 0.654858 standard
4.19922 0.311152 standard
2.61811 0.082906 standard
2.68829 0.102854 standard
2.80717 0.503869 standard
2.87883 1.00001 standard
2.95656 0.549739 standard
3.06953 0.0841082 standard
3.14553 0.102437 standard
4.04341 0.343595 standard
4.11643 0.558387 standard
4.18951 0.274126 standard
2.63803 0.139965 standard
2.70077 0.16888 standard
2.80813 0.731622 standard
2.87239 1.00001 standard
2.88518 0.958656 standard
2.95609 0.79026 standard
3.05736 0.141427 standard
3.1262 0.168059 standard
4.05024 0.505296 standard
4.11597 0.814054 standard
4.18179 0.412303 standard
2.7209 0.352292 standard
2.75141 0.373258 standard
2.8061 0.856155 standard
2.8366 0.887798 standard
2.92353 0.846079 standard
2.95891 0.886475 standard
3.00861 0.353085 standard
3.044 0.376603 standard
4.08175 0.659994 standard
4.11457 1.00001 standard
4.14752 0.596189 standard
2.74539 0.440294 standard
2.7656 0.44863 standard
2.80212 0.802487 standard
2.82232 0.797721 standard
2.9387 0.780275 standard
2.96238 0.808176 standard
2.99542 0.442943 standard
3.01911 0.450294 standard
4.09245 0.644404 standard
4.11428 1.00002 standard
4.13633 0.619418 standard
2.75689 0.500351 standard
2.77204 0.508385 standard
2.79944 0.78931 standard
2.81459 0.783374 standard
2.94693 0.77995 standard
2.96477 0.781686 standard
2.98947 0.503514 standard
3.00731 0.499034 standard
4.0979 0.656296 standard
4.11434 1.0 standard
4.13078 0.656297 standard
2.76353 0.534077 standard
2.77562 0.541004 standard
2.79765 0.770701 standard
2.80963 0.765437 standard
2.95208 0.760764 standard
2.96635 0.763696 standard
2.9862 0.536617 standard
3.00047 0.531527 standard
4.10117 0.664002 standard
4.11429 1.00004 standard
4.12742 0.664002 standard
2.7679 0.551163 standard
2.7779 0.557384 standard
2.79626 0.748785 standard
2.80626 0.743905 standard
2.95565 0.738961 standard
2.96754 0.742617 standard
2.98402 0.553043 standard
2.99601 0.547563 standard
4.10335 0.661431 standard
4.11429 1.00006 standard
4.12524 0.661431 standard
2.77087 0.560383 standard
2.77949 0.56612 standard
2.79527 0.729392 standard
2.80388 0.724784 standard
2.95833 0.719857 standard
2.96854 0.723963 standard
2.98263 0.562375 standard
2.99284 0.556748 standard
4.10483 0.656242 standard
4.11424 1.0 standard
4.12365 0.656242 standard
2.77216 0.567018 standard
2.78018 0.572698 standard
2.79477 0.725064 standard
2.80289 0.720418 standard
2.95932 0.715811 standard
2.96883 0.72005 standard
2.98203 0.568767 standard
2.99155 0.56312 standard
4.10553 0.657627 standard
4.11429 1.00012 standard
4.12306 0.657627 standard
2.77315 0.570602 standard
2.78068 0.576062 standard
2.79447 0.719195 standard
2.802 0.714719 standard
2.96031 0.709642 standard
2.96923 0.714072 standard
2.98154 0.572425 standard
2.99046 0.566664 standard
4.10602 0.656288 standard
4.11424 1.0 standard
4.12246 0.656288 standard
2.77493 0.570327 standard
2.78157 0.575528 standard
2.79378 0.700543 standard
2.80051 0.696161 standard
2.9618 0.691299 standard
2.96973 0.695798 standard
2.98074 0.571563 standard
2.98867 0.565918 standard
4.10691 0.646344 standard
4.11424 1.0 standard
4.12157 0.646344 standard
2.77563 0.586455 standard
2.78197 0.591681 standard
2.79358 0.713368 standard
2.79992 0.708977 standard
2.96249 0.703651 standard
2.97003 0.708376 standard
2.98044 0.588233 standard
2.98788 0.582448 standard
4.10731 0.661297 standard
4.11424 1.0 standard
4.12118 0.661297 standard
2.77622 0.603039 standard
2.78226 0.608334 standard
2.79328 0.726639 standard
2.79932 0.722158 standard
2.96309 0.716891 standard
2.97022 0.721753 standard
2.98015 0.604625 standard
2.98728 0.598687 standard
4.1077 0.677226 standard
4.11424 1.0 standard
4.12078 0.677226 standard
2.77741 0.585731 standard
2.78286 0.59069 standard
2.79289 0.694294 standard
2.79833 0.690042 standard
2.96408 0.684387 standard
2.97062 0.689315 standard
2.97955 0.586848 standard
2.98609 0.580957 standard
4.1083 0.651506 standard
4.11424 1.0 standard
4.12018 0.651506 standard
2.7791 0.609789 standard
2.78375 0.614794 standard
2.79219 0.704905 standard
2.79684 0.700522 standard
2.96567 0.694984 standard
2.97122 0.700259 standard
2.97876 0.611094 standard
2.98431 0.604979 standard
4.10919 0.669871 standard
4.11419 1.00022 standard
4.11929 0.668615 standard
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