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)

Uridine

Simulation outputs:

InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01322
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Note 1
Note 2 Oscar Li

Sample description:

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

Spin System Matrix

18 19 20 21 22 23 24 25
18 5.887 8.216 0 0 0 0 0 0
19 0 7.879 0 0 0 0 0 0
20 0 0 3.905 -12.753 2.702 0 0 0
21 0 0 0 3.802 4.396 0 0 0
22 0 0 0 0 4.125 5.19 0 0
23 0 0 0 0 0 4.222 5.617 0
24 0 0 0 0 0 0 4.344 4.165
25 0 0 0 0 0 0 0 5.908

Spectra

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

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PPM Amplitude Peak Type
0.384821 standard
0.405248 standard
0.576869 standard
0.599395 standard
0.622431 standard
0.641252 standard
0.425648 standard
0.427416 standard
0.279732 standard
0.3691 standard
0.532129 standard
0.520278 standard
0.409414 standard
0.310541 standard
0.504037 standard
0.914205 standard
0.493536 standard
0.542327 standard
0.680793 standard
0.639129 standard
0.471366 standard
0.943977 standard
0.967064 standard
1.00007 standard
0.984816 standard
0.93708 standard
0.93708 standard
0.0263611 standard
1.0 standard
0.434548 standard
0.925955 standard
0.465354 standard
0.465463 standard
0.457638 standard
0.687577 standard
0.495301 standard
0.407919 standard
0.0286771 standard
0.0376431 standard
1.0 standard
0.34905 standard
0.506011 standard
0.69487 standard
0.498009 standard
0.38309 standard
0.123009 standard
0.50612 standard
0.533064 standard
0.852861 standard
0.523154 standard
0.461074 standard
0.0432082 standard
0.053106 standard
0.441088 standard
0.972806 standard
0.0838501 standard
0.183187 standard
0.311152 standard
0.514821 standard
0.571466 standard
0.516505 standard
0.386789 standard
0.153534 standard
0.526078 standard
0.579171 standard
1.0 standard
0.534663 standard
0.487553 standard
0.0498711 standard
0.0597575 standard
0.419399 standard
0.947087 standard
0.605856 standard
0.0751521 standard
0.089264 standard
0.145167 standard
0.298527 standard
0.455662 standard
0.520403 standard
0.357742 standard
0.385683 standard
0.382004 standard
0.161137 standard
0.510633 standard
0.56813 standard
1.00001 standard
0.514434 standard
0.476352 standard
0.057061 standard
0.0675143 standard
0.411833 standard
0.874893 standard
0.567887 standard
0.076888 standard
0.0814973 standard
0.13971 standard
0.29332 standard
0.333733 standard
0.445508 standard
0.498086 standard
0.311356 standard
0.353601 standard
0.384161 standard
0.169548 standard
0.506013 standard
0.567334 standard
1.00001 standard
0.507848 standard
0.474382 standard
0.176036 standard
0.19508 standard
0.536248 standard
0.619221 standard
0.586399 standard
0.644705 standard
0.194514 standard
0.201589 standard
0.202165 standard
0.408349 standard
0.403958 standard
0.358692 standard
0.266568 standard
0.410113 standard
0.69314 standard
0.382785 standard
0.470756 standard
0.548746 standard
0.309491 standard
0.735271 standard
0.925803 standard
1.00005 standard
0.881152 standard
0.725478 standard
0.711353 standard
0.157118 standard
0.170324 standard
0.340907 standard
0.372498 standard
0.367036 standard
0.393852 standard
0.171136 standard
0.176987 standard
0.142572 standard
0.278848 standard
0.274381 standard
0.230282 standard
0.170691 standard
0.272037 standard
0.478989 standard
0.260534 standard
0.305242 standard
0.368987 standard
0.230297 standard
0.503906 standard
1.0 standard
0.541985 standard
0.493908 standard
0.493908 standard
0.298287 standard
0.318906 standard
0.539542 standard
0.57422 standard
0.578437 standard
0.610445 standard
0.323775 standard
0.333052 standard
0.241831 standard
0.311483 standard
0.465675 standard
0.455535 standard
0.37221 standard
0.276848 standard
0.448075 standard
0.800492 standard
0.433206 standard
0.492246 standard
0.60921 standard
0.399044 standard
0.834481 standard
0.980995 standard
1.00002 standard
0.879498 standard
0.82332 standard
0.82332 standard
0.357187 standard
0.378129 standard
0.577117 standard
0.605073 standard
0.615653 standard
0.643391 standard
0.386285 standard
0.395588 standard
0.270196 standard
0.351798 standard
0.515492 standard
0.508938 standard
0.402704 standard
0.300542 standard
0.492696 standard
0.887779 standard
0.480419 standard
0.535 standard
0.669054 standard
0.622394 standard
0.451848 standard
0.921442 standard
0.970851 standard
1.0 standard
0.964207 standard
0.912547 standard
0.912547 standard
0.384798 standard
0.405229 standard
0.576882 standard
0.599413 standard
0.622461 standard
0.641285 standard
0.425636 standard
0.427403 standard
0.279745 standard
0.369119 standard
0.532181 standard
0.520333 standard
0.409468 standard
0.310562 standard
0.504038 standard
0.914204 standard
0.493535 standard
0.542336 standard
0.680839 standard
0.639184 standard
0.471362 standard
0.943956 standard
0.967051 standard
1.00007 standard
0.984811 standard
0.937056 standard
0.937056 standard
0.410879 standard
0.415309 standard
0.570581 standard
0.578748 standard
0.618 standard
0.621432 standard
0.442133 standard
0.437799 standard
0.275056 standard
0.364572 standard
0.521359 standard
0.526401 standard
0.405662 standard
0.31483 standard
0.50802 standard
0.919841 standard
0.499572 standard
0.542756 standard
0.685536 standard
0.649214 standard
0.480759 standard
0.952368 standard
0.965279 standard
1.00011 standard
0.992092 standard
0.94691 standard
0.94691 standard
0.417407 standard
0.422066 standard
0.578288 standard
0.576105 standard
0.615387 standard
0.618676 standard
0.447835 standard
0.443596 standard
0.276659 standard
0.374274 standard
0.524666 standard
0.540765 standard
0.409127 standard
0.31587 standard
0.509118 standard
0.933269 standard
0.500711 standard
0.542496 standard
0.693655 standard
0.661754 standard
0.484443 standard
0.954665 standard
0.964741 standard
1.00012 standard
0.994006 standard
0.94977 standard
0.94977 standard
0.424092 standard
0.428765 standard
0.576505 standard
0.573386 standard
0.608537 standard
0.611836 standard
0.45647 standard
0.452418 standard
0.278835 standard
0.375071 standard
0.531079 standard
0.537467 standard
0.412737 standard
0.315572 standard
0.510806 standard
0.934893 standard
0.502367 standard
0.543151 standard
0.68076 standard
0.647044 standard
0.488378 standard
0.957943 standard
0.966127 standard
1.00071 standard
0.997371 standard
0.95379 standard
0.95379 standard
0.431879 standard
0.436909 standard
0.568945 standard
0.564294 standard
0.605129 standard
0.608142 standard
0.466244 standard
0.462533 standard
0.28093 standard
0.383203 standard
0.529524 standard
0.534359 standard
0.411287 standard
0.313088 standard
0.510794 standard
0.927649 standard
0.503774 standard
0.539861 standard
0.692593 standard
0.665012 standard
0.491372 standard
0.958822 standard
0.964292 standard
1.00013 standard
0.996961 standard
0.955173 standard
0.955173 standard
0.435552 standard
0.440615 standard
0.56544 standard
0.561731 standard
0.599081 standard
0.602117 standard
0.468127 standard
0.464406 standard
0.282358 standard
0.380174 standard
0.531417 standard
0.527697 standard
0.406407 standard
0.314352 standard
0.510244 standard
0.922688 standard
0.503625 standard
0.538638 standard
0.685321 standard
0.659483 standard
0.493216 standard
0.958166 standard
0.962737 standard
1.00014 standard
0.997574 standard
0.955169 standard
0.955169 standard
0.43972 standard
0.444583 standard
0.56365 standard
0.560018 standard
0.598933 standard
0.601853 standard
0.470551 standard
0.466882 standard
0.282985 standard
0.375524 standard
0.52482 standard
0.53763 standard
0.40827 standard
0.312985 standard
0.510819 standard
0.919119 standard
0.50456 standard
0.539068 standard
0.699409 standard
0.676115 standard
0.495139 standard
0.959719 standard
0.963497 standard
1.00014 standard
0.998002 standard
0.956333 standard
0.956333 standard
0.445451 standard
0.450555 standard
0.557815 standard
0.553776 standard
0.591496 standard
0.594365 standard
0.478086 standard
0.474631 standard
0.285017 standard
0.383821 standard
0.530163 standard
0.540388 standard
0.402021 standard
0.310821 standard
0.510517 standard
0.939834 standard
0.505336 standard
0.537042 standard
0.675739 standard
0.650441 standard
0.496978 standard
0.959469 standard
0.962301 standard
1.00015 standard
0.998602 standard
0.957248 standard
0.957248 standard
0.453931 standard
0.459011 standard
0.551016 standard
0.546893 standard
0.584103 standard
0.586838 standard
0.488008 standard
0.484782 standard
0.28752 standard
0.383749 standard
0.537044 standard
0.54098 standard
0.406669 standard
0.309262 standard
0.511353 standard
0.941941 standard
0.506462 standard
0.535096 standard
0.682279 standard
0.659776 standard
0.50008 standard
0.960008 standard
0.96166 standard
1.00015 standard
0.999276 standard
0.958507 standard
0.958507 standard
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