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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

P-Cresol

Simulation outputs:

InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02063
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Note 1 12,13?14,15

Sample description:

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

Spin System Matrix

9 10 11 14 15 12 13
9 2.247 -14.9 -14.9 1.0 0 0 1.0
10 0 2.247 -14.9 1.0 0 0 1.0
11 0 0 2.247 1.0 0 0 1.0
14 0 0 0 7.132 8.335 0 2.301
15 0 0 0 0 6.818 2.301 0
12 0 0 0 0 0 6.818 8.335
13 0 0 0 0 0 0 7.132

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.
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PPM Amplitude Peak Type
1.00001 standard
0.332422 standard
0.366767 standard
0.301553 standard
0.274714 standard
1.0 standard
0.1624 standard
0.550462 standard
0.461753 standard
0.143858 standard
1.0 standard
0.213635 standard
0.481307 standard
0.398567 standard
0.182895 standard
1.0 standard
0.244048 standard
0.448096 standard
0.370106 standard
0.206649 standard
1.0 standard
0.254594 standard
0.436479 standard
0.359872 standard
0.21489 standard
1.0 standard
0.263126 standard
0.427703 standard
0.352416 standard
0.222165 standard
1.00001 standard
0.306319 standard
0.389189 standard
0.32184 standard
0.255229 standard
1.00001 standard
0.318912 standard
0.376814 standard
0.310868 standard
0.265918 standard
1.0 standard
0.329186 standard
0.37054 standard
0.307003 standard
0.272885 standard
1.00001 standard
0.333152 standard
0.366927 standard
0.301623 standard
0.274436 standard
1.00001 standard
0.335373 standard
0.357196 standard
0.295398 standard
0.278457 standard
1.00001 standard
0.341336 standard
0.357261 standard
0.292925 standard
0.282288 standard
1.00001 standard
0.341779 standard
0.355528 standard
0.292364 standard
0.284685 standard
1.00002 standard
0.342738 standard
0.352474 standard
0.290329 standard
0.283595 standard
1.00003 standard
0.348336 standard
0.353382 standard
0.294188 standard
0.290011 standard
1.00002 standard
0.346581 standard
0.349749 standard
0.287551 standard
0.288449 standard
1.00004 standard
0.351757 standard
0.354699 standard
0.294034 standard
0.291842 standard
1.00004 standard
0.350356 standard
0.35462 standard
0.292498 standard
0.29284 standard
1.00003 standard
0.345099 standard
0.343358 standard
0.283933 standard
0.282939 standard
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