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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pKa (R. Williams)

1H NMR (Hans J. Reich)

Sulfoacetic-acid

Simulation outputs:

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00640
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
Note 1 None

Sample description:

Compound Type Concentration
sulfoacetic 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

9 10
9 3.735 -12.4
10 0 3.735

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
1.0 standard
1.0 standard
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