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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Creatine-phosphate

Simulation outputs:

InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00581
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
Note 1 None

Sample description:

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

Spin System Matrix

14 15 16 17 18
14 3.029 -12.5 -12.5 0 0
15 0 3.029 -12.5 0 0
16 0 0 3.029 0 0
17 0 0 0 3.936 -12.4
18 0 0 0 0 3.936

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.66593 standard
1.0 standard
0.66563 standard
1.0 standard
0.667084 standard
1.0 standard
0.666888 standard
1.0 standard
0.666762 standard
1.0 standard
0.666809 standard
1.0 standard
0.666703 standard
1.0 standard
0.66731 standard
1.0 standard
0.665678 standard
1.0 standard
0.664102 standard
1.0 standard
0.665801 standard
1.0 standard
0.666979 standard
1.0 standard
0.666882 standard
1.0 standard
0.665752 standard
1.0 standard
0.666262 standard
1.0 standard
0.665666 standard
1.0 standard
0.66667 standard
1.0 standard
0.666457 standard
1.0 standard
0.665877 standard
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