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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Thioacetamide

Simulation outputs:

InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01521
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
Note 1 None

Sample description:

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

Spin System Matrix

5 6 7
5 2.498 0 0
6 0 2.498 0
7 0 0 2.498

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
2.4978 1.0 standard
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