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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Creatine

Simulation outputs:

InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00831
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
pKa 2.63
pKa 14.3(amine)
Note 1 None

Sample description:

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

Spin System Matrix

10 11 12 13 14
10 3.024 -12.5 -12.5 0 0
11 0 3.024 -12.5 0 0
12 0 0 3.024 0 0
13 0 0 0 3.917 -12.4
14 0 0 0 0 3.924

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
0.596614 standard
1.0 standard
0.666361 standard
1.0 standard
0.665157 standard
1.0 standard
0.666413 standard
1.0 standard
0.663267 standard
1.0 standard
0.664964 standard
1.0 standard
0.663874 standard
1.0 standard
0.653881 standard
1.0 standard
0.635021 standard
1.0 standard
0.595731 standard
1.0 standard
0.0102976 standard
0.536767 standard
0.0103216 standard
1.0 standard
0.0122892 standard
0.463615 standard
0.463615 standard
0.0129352 standard
1.0 standard
0.0131061 standard
0.447134 standard
0.447136 standard
0.014394 standard
1.0 standard
0.0149299 standard
0.409487 standard
0.409516 standard
0.0156479 standard
1.0 standard
0.0189336 standard
0.388736 standard
0.388541 standard
0.0189317 standard
1.0 standard
0.0204836 standard
0.367857 standard
0.367256 standard
0.0205396 standard
1.0 standard
0.0222145 standard
0.362272 standard
0.362247 standard
0.0221715 standard
1.0 standard
0.0248564 standard
0.342604 standard
0.341368 standard
0.0255084 standard
1.0 standard
0.0323423 standard
0.321652 standard
0.322253 standard
0.0323913 standard
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