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

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Succinic acid disodium salt

Simulation outputs:

InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00270
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
succinic 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 11 12
9 2.391 -12.4 5.631 5.631
10 0 2.391 5.631 5.631
11 0 0 2.391 -12.4
12 0 0 0 2.391

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
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