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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Phenylglyoxylic-acid

Simulation outputs:

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01196
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Note 1 None

Sample description:

Compound Type Concentration
phenylglyoxylic 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 15 16 14
12 7.745 7.559 1.13 1.13 7.559
13 0 7.596 7.559 0 0
15 0 0 7.946 0 0
16 0 0 0 7.946 7.559
14 0 0 0 0 7.596

Spectra

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

Help

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PPM Amplitude Peak Type
0.447985 standard
1.0 standard
0.592676 standard
0.227641 standard
0.373656 standard
0.157261 standard
0.805927 standard
0.744349 standard
5.1125e-05 standard
0.0809791 standard
0.308848 standard
1.0 standard
0.465651 standard
0.497378 standard
0.590494 standard
0.229051 standard
0.198464 standard
2.3125e-05 standard
0.0741323 standard
0.0947202 standard
0.422273 standard
1.0 standard
0.266757 standard
0.561186 standard
0.229866 standard
0.309791 standard
1.6125e-05 standard
0.141764 standard
0.597413 standard
1.0 standard
0.278697 standard
0.701061 standard
0.452089 standard
1.4125e-05 standard
0.173808 standard
0.695801 standard
1.0 standard
0.561185 standard
0.314927 standard
0.106415 standard
0.118902 standard
0.799411 standard
0.532105 standard
1.3125e-05 standard
0.209954 standard
0.793519 standard
1.0 standard
0.520173 standard
0.17889 standard
0.355661 standard
0.102414 standard
0.10585 standard
0.114681 standard
0.889569 standard
0.611054 standard
3.125e-06 standard
0.369697 standard
1.00001 standard
0.782791 standard
0.332971 standard
0.417875 standard
0.134735 standard
0.927515 standard
0.760614 standard
1.125e-06 standard
0.410715 standard
1.00016 standard
0.665233 standard
0.268694 standard
0.388808 standard
0.144019 standard
0.850402 standard
0.749054 standard
1.125e-06 standard
0.431551 standard
1.00001 standard
0.618786 standard
0.244753 standard
0.380926 standard
0.153076 standard
0.824787 standard
0.743489 standard
0.448134 standard
1.0 standard
0.594938 standard
0.227582 standard
0.375524 standard
0.157406 standard
0.805754 standard
0.744205 standard
0.456414 standard
1.00019 standard
0.576851 standard
0.222849 standard
0.369938 standard
0.162446 standard
0.79901 standard
0.743534 standard
0.463274 standard
1.00007 standard
0.566402 standard
0.217594 standard
0.367034 standard
0.164365 standard
0.798055 standard
0.733933 standard
0.471954 standard
1.00009 standard
0.561675 standard
0.212938 standard
0.36702 standard
0.165042 standard
0.791722 standard
0.751963 standard
0.475805 standard
1.00057 standard
0.550932 standard
0.211354 standard
0.365496 standard
0.168339 standard
0.774309 standard
0.754608 standard
0.478834 standard
1.0 standard
0.542998 standard
0.20998 standard
0.368792 standard
0.170069 standard
0.76959 standard
0.765467 standard
0.479734 standard
1.0 standard
0.544872 standard
0.207835 standard
0.365816 standard
0.170082 standard
0.778066 standard
0.761349 standard
0.482033 standard
1.0 standard
0.542232 standard
0.20554 standard
0.364774 standard
0.170196 standard
0.78757 standard
0.748122 standard
0.485344 standard
1.00069 standard
0.536902 standard
0.20348 standard
0.366402 standard
0.170919 standard
0.781539 standard
0.765672 standard
0.490744 standard
1.00093 standard
0.533032 standard
0.203788 standard
0.36114 standard
0.175517 standard
0.759677 standard
0.753691 standard
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