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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Hypoxanthine

Simulation outputs:

InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00936
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
pKa 8.7
Note 1 None

Sample description:

Compound Type Concentration
Hypoxanthine Solute 100mM
D2O Solvent 100%
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12
11 8.084 0
12 0 8.005

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.
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PPM Amplitude Peak Type
1.0 standard
1.0 standard
3.5125e-05 standard
1.0 standard
1.0 standard
1.6125e-05 standard
1.00001 standard
1.00001 standard
9.125e-06 standard
1.00001 standard
1.00001 standard
7.125e-06 standard
1.00001 standard
1.00001 standard
6.125e-06 standard
1.0 standard
1.0 standard
2.125e-06 standard
1.0 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
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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