Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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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)

Uracil

Simulation outputs:

InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01561
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Uracil Solute saturated solutionmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

9 10
9 5.793 7.896
10 0 7.53

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
1.0 standard
1.0 standard
1.0 standard
8.125e-06 standard
0.800635 standard
1.0 standard
1.0 standard
0.800635 standard
4.125e-06 standard
0.862074 standard
1.0 standard
0.999988 standard
0.862059 standard
2.125e-06 standard
0.894616 standard
1.0 standard
1.0 standard
0.894616 standard
2.125e-06 standard
0.905745 standard
1.0 standard
0.999981 standard
0.905723 standard
1.125e-06 standard
0.914748 standard
1.0 standard
1.0 standard
0.914748 standard
0.956414 standard
1.0 standard
1.0 standard
0.956414 standard
0.999928 standard
0.999928 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
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
0.999807 standard
0.999807 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
0.999783 standard
0.999783 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
0.999758 standard
0.999758 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
0.999736 standard
0.999736 standard
0.99969 standard
0.99969 standard
1.0 standard
1.0 standard
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