Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Isethionic-acid

Simulation outputs:

InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01077
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
Note 1 8,9?10,11

Sample description:

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

Spin System Matrix

8 9 10 11
8 3.937 -12.4 6.641 6.641
9 0 3.937 6.641 6.641
10 0 0 3.143 -12.4
11 0 0 0 3.143

Spectra

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

Help

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PPM Amplitude Peak Type
0.493471 standard
1.0001 standard
0.535479 standard
0.535417 standard
0.998848 standard
0.493537 standard
0.317693 standard
0.345899 standard
1.0 standard
0.844057 standard
0.844057 standard
1.0 standard
0.345899 standard
0.317693 standard
0.395482 standard
1.0 standard
0.718609 standard
0.718608 standard
0.999994 standard
0.394638 standard
0.423703 standard
1.00001 standard
0.649784 standard
0.651171 standard
0.999089 standard
0.423656 standard
0.432658 standard
1.0 standard
0.629602 standard
0.629599 standard
0.999973 standard
0.432589 standard
0.43975 standard
1.00001 standard
0.615984 standard
0.615966 standard
0.999047 standard
0.440841 standard
0.475804 standard
1.0 standard
0.560066 standard
0.560066 standard
1.0 standard
0.475804 standard
0.488576 standard
1.00005 standard
0.542798 standard
0.542792 standard
1.0 standard
0.487153 standard
0.493474 standard
1.0001 standard
0.535493 standard
0.535424 standard
0.998786 standard
0.494689 standard
0.505591 standard
1.0 standard
0.52185 standard
0.520424 standard
0.99844 standard
0.505684 standard
0.514525 standard
1.00023 standard
0.513234 standard
0.514635 standard
0.999204 standard
0.514637 standard
0.514064 standard
1.00093 standard
0.514063 standard
0.51454 standard
1.00115 standard
0.514093 standard
0.514441 standard
1.00132 standard
0.514441 standard
0.514441 standard
1.00132 standard
0.514441 standard
0.514289 standard
1.00138 standard
0.514288 standard
0.51534 standard
1.0015 standard
0.514305 standard
0.514825 standard
1.00189 standard
0.515528 standard
0.514825 standard
1.00189 standard
0.515529 standard
0.51498 standard
1.0021 standard
0.515781 standard
0.515761 standard
1.00195 standard
0.515762 standard
0.516329 standard
1.00232 standard
0.514776 standard
0.514756 standard
1.00216 standard
0.514757 standard
0.513503 standard
1.0 standard
0.512367 standard
0.511998 standard
0.996852 standard
0.511998 standard
0.511535 standard
1.0 standard
0.511535 standard
0.513632 standard
0.995807 standard
0.513632 standard
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