Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

Formate

Simulation outputs:

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00677
Temperature 298 K
pH 7.4
InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
Note 1 None

Sample description:

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

Spin System Matrix

4
4 8.448

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
1.0 standard
2.2125e-05 standard
1.0 standard
1.0125e-05 standard
1.0 standard
6.125e-06 standard
1.0 standard
4.125e-06 standard
1.0 standard
4.125e-06 standard
1.0 standard
1.125e-06 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
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