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

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Benzoate

Simulation outputs:

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02013
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
pKa 4.204
Note 1 None

Sample description:

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

Spin System Matrix

10 11 13 14 12
10 7.541 8.054 0 0 7.427
11 0 7.47 7.336 0 0
13 0 0 7.864 0 0
14 0 0 0 7.864 7.336
12 0 0 0 0 7.47

Spectra

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

Help

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PPM Amplitude Peak Type
1.125e-06 standard
0.359231 standard
0.901218 standard
0.679599 standard
0.430289 standard
0.368441 standard
0.161371 standard
1.0 standard
0.92014 standard
6.7125e-05 standard
1.0 standard
0.316118 standard
0.515515 standard
0.267672 standard
3.1125e-05 standard
0.46204 standard
1.0 standard
0.491813 standard
0.34488 standard
1.8125e-05 standard
0.476832 standard
1.0 standard
0.0551511 standard
0.507826 standard
0.384721 standard
1.4125e-05 standard
0.480059 standard
1.0 standard
0.0501883 standard
0.519676 standard
0.401131 standard
0.120426 standard
0.482879 standard
1.00001 standard
0.048122 standard
0.534807 standard
0.420313 standard
5.125e-06 standard
0.251967 standard
0.843929 standard
0.994986 standard
0.770956 standard
0.275418 standard
0.281489 standard
0.114577 standard
1.0 standard
0.85023 standard
2.125e-06 standard
0.312864 standard
0.869625 standard
0.755044 standard
0.509268 standard
0.330674 standard
0.142605 standard
1.00001 standard
0.891665 standard
1.125e-06 standard
0.357685 standard
0.901187 standard
0.679649 standard
0.430335 standard
0.368449 standard
0.161347 standard
1.0 standard
0.92012 standard
1.125e-06 standard
0.384749 standard
0.917526 standard
0.639451 standard
0.384812 standard
0.392267 standard
0.174825 standard
1.00018 standard
0.935656 standard
0.405066 standard
0.926857 standard
0.613532 standard
0.359769 standard
0.410344 standard
0.185413 standard
1.00013 standard
0.948115 standard
0.420904 standard
0.933573 standard
0.597271 standard
0.342841 standard
0.422277 standard
0.193811 standard
1.00009 standard
0.95475 standard
0.425042 standard
0.935941 standard
0.59059 standard
0.335935 standard
0.427094 standard
0.197 standard
1.00011 standard
0.957646 standard
0.43143 standard
0.938966 standard
0.587881 standard
0.33092 standard
0.431225 standard
0.200481 standard
1.00008 standard
0.961684 standard
0.440064 standard
0.944241 standard
0.577306 standard
0.322229 standard
0.439692 standard
0.204031 standard
1.00005 standard
0.972671 standard
0.457233 standard
0.960444 standard
0.573106 standard
0.322144 standard
0.450195 standard
0.208968 standard
1.0001 standard
0.999811 standard
0.458673 standard
0.964152 standard
0.568587 standard
0.319119 standard
0.451397 standard
0.211379 standard
1.00009 standard
0.999667 standard
0.462953 standard
0.962961 standard
0.561956 standard
0.312633 standard
0.452134 standard
0.214999 standard
0.999128 standard
1.00002 standard
0.470117 standard
0.962685 standard
0.554641 standard
0.3019 standard
0.461432 standard
0.221323 standard
1.00084 standard
0.999971 standard
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