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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Hydroxyanthranilic-acid

Simulation outputs:

InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00951
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Note 1 13?14

Sample description:

Compound Type Concentration
3-Hydroxyanthranilic 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 6.693 7.654 7.605
13 0 7.294 1.584
14 0 0 6.923

Spectra

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

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PPM Amplitude Peak Type
0.465853 standard
1.00083 standard
0.556165 standard
0.653267 standard
0.65939 standard
0.581607 standard
0.574914 standard
0.629744 standard
0.634635 standard
0.599339 standard
0.593956 standard
1.2125e-05 standard
0.107613 standard
0.386831 standard
1.0 standard
0.715918 standard
0.220609 standard
0.107716 standard
0.473616 standard
0.347087 standard
0.258834 standard
0.222908 standard
9.125e-06 standard
0.250124 standard
0.808891 standard
0.973806 standard
0.77625 standard
1.00001 standard
0.374015 standard
0.279401 standard
0.741123 standard
0.636534 standard
0.496096 standard
0.445656 standard
6.125e-06 standard
0.328324 standard
0.991686 standard
0.936779 standard
0.831255 standard
1.00001 standard
0.454408 standard
0.391042 standard
0.788945 standard
0.718528 standard
0.587584 standard
0.540516 standard
4.125e-06 standard
0.341822 standard
1.0 standard
0.876504 standard
0.807808 standard
0.946314 standard
0.464063 standard
0.413775 standard
0.764523 standard
0.70768 standard
0.586031 standard
0.546172 standard
3.125e-06 standard
0.351328 standard
1.0 standard
0.825464 standard
0.786614 standard
0.901474 standard
0.469731 standard
0.429052 standard
0.742382 standard
0.695541 standard
0.582015 standard
0.547686 standard
1.125e-06 standard
0.412718 standard
1.00011 standard
0.640597 standard
0.697504 standard
0.736283 standard
0.534146 standard
0.517548 standard
0.664051 standard
0.648997 standard
0.587707 standard
0.578892 standard
0.440489 standard
1.00029 standard
0.591404 standard
0.67815 standard
0.687405 standard
0.558111 standard
0.548013 standard
0.640104 standard
0.645972 standard
0.592978 standard
0.586433 standard
0.455977 standard
1.00053 standard
0.568928 standard
0.66318 standard
0.670203 standard
0.572975 standard
0.565277 standard
0.6342 standard
0.63941 standard
0.601871 standard
0.596307 standard
0.465861 standard
1.00083 standard
0.556145 standard
0.65319 standard
0.659311 standard
0.581559 standard
0.574869 standard
0.629677 standard
0.634565 standard
0.599283 standard
0.593904 standard
0.471605 standard
1.0 standard
0.546788 standard
0.642683 standard
0.648321 standard
0.583911 standard
0.577786 standard
0.623102 standard
0.627882 standard
0.603003 standard
0.598012 standard
0.486518 standard
1.00158 standard
0.533108 standard
0.640822 standard
0.645888 standard
0.598261 standard
0.593058 standard
0.61304 standard
0.617496 standard
0.625727 standard
0.621527 standard
0.486131 standard
1.0 standard
0.529698 standard
0.632129 standard
0.637237 standard
0.593948 standard
0.588732 standard
0.615059 standard
0.619387 standard
0.619389 standard
0.615058 standard
0.487503 standard
1.0 standard
0.528142 standard
0.6363 standard
0.641163 standard
0.592717 standard
0.58748 standard
0.612133 standard
0.616651 standard
0.616653 standard
0.612133 standard
0.492345 standard
1.00263 standard
0.528663 standard
0.634684 standard
0.63951 standard
0.606574 standard
0.601783 standard
0.613138 standard
0.617707 standard
0.628327 standard
0.624099 standard
0.49342 standard
1.00293 standard
0.528123 standard
0.634601 standard
0.639455 standard
0.609469 standard
0.604691 standard
0.625649 standard
0.629751 standard
0.618392 standard
0.61393 standard
0.494788 standard
1.00324 standard
0.52751 standard
0.635575 standard
0.640273 standard
0.601247 standard
0.59625 standard
0.61607 standard
0.620574 standard
0.620575 standard
0.616069 standard
0.496987 standard
1.0039 standard
0.526463 standard
0.62893 standard
0.633812 standard
0.598624 standard
0.593458 standard
0.611326 standard
0.616061 standard
0.616062 standard
0.611326 standard
0.494854 standard
1.0 standard
0.519859 standard
0.631334 standard
0.635761 standard
0.60572 standard
0.601074 standard
0.616295 standard
0.620633 standard
0.620634 standard
0.616295 standard
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