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 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 499.84(MHz)
RMSD of the fit 0.01065
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)
pKa 9.45
Note 1 9,10 assigned using qm

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 5.792 7.6
10 0 7.527

Spectra

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

Help

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PPM Amplitude Peak Type
0.99994 standard
0.99994 standard
1.0 standard
1.0 standard
3.125e-06 standard
0.805231 standard
1.0 standard
1.0 standard
0.805231 standard
2.125e-06 standard
0.865386 standard
1.0 standard
1.0 standard
0.865386 standard
1.125e-06 standard
0.897198 standard
1.0 standard
1.0 standard
0.897198 standard
1.125e-06 standard
0.908068 standard
1.0 standard
1.0 standard
0.908068 standard
1.125e-06 standard
0.916863 standard
1.0 standard
1.0 standard
0.916863 standard
0.957519 standard
1.0 standard
1.0 standard
0.957519 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
0.999952 standard
0.999952 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
0.999916 standard
0.999916 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
0.999894 standard
0.999894 standard
0.999886 standard
0.999886 standard
1.0 standard
1.0 standard
0.99988 standard
0.99988 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
0.999868 standard
0.999868 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
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