Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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4-Phenylpyridine

Simulation outputs:

InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02768
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
Note 1 20,21?18,19

Sample description:

Compound Type Concentration
4-Phenylpyridine Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18 19 20 21
13 7.545 8.217 8.217 0 0 0 0 0 0
14 0 7.584 1.5 8.217 0 0 0 0 0
15 0 0 7.584 0 8.217 0 0 0 0
16 0 0 0 7.823 1.5 0 0 0 0
17 0 0 0 0 7.823 0 0 0 0
18 0 0 0 0 0 7.764 1.5 6.287 0
19 0 0 0 0 0 0 7.764 0 6.287
20 0 0 0 0 0 0 0 8.585 1.5
21 0 0 0 0 0 0 0 0 8.585

Spectra

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

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PPM Amplitude Peak Type
0.148477 standard
0.313892 standard
0.522245 standard
0.609393 standard
0.778533 standard
0.28648 standard
0.994637 standard
1.00003 standard
0.964059 standard
0.862793 standard
0.997478 standard
0.992766 standard
0.255116 standard
0.898251 standard
1.0 standard
0.828603 standard
0.58625 standard
0.413157 standard
0.542483 standard
0.709841 standard
0.823873 standard
1.0 standard
0.664686 standard
0.526125 standard
0.5597 standard
0.589072 standard
0.289782 standard
0.686732 standard
1.00001 standard
0.616864 standard
0.517941 standard
0.572248 standard
0.559509 standard
0.256355 standard
0.638958 standard
1.0 standard
0.353067 standard
0.611635 standard
0.522801 standard
0.56112 standard
0.584603 standard
0.534678 standard
0.229144 standard
0.610513 standard
1.00001 standard
0.346714 standard
0.219703 standard
0.605309 standard
0.525979 standard
0.043152 standard
1.0 standard
0.646098 standard
0.19817 standard
0.11753 standard
0.82056 standard
0.93753 standard
0.689565 standard
0.437344 standard
0.425278 standard
0.864774 standard
0.80288 standard
0.0722142 standard
0.169415 standard
0.220052 standard
1.00002 standard
0.651372 standard
0.201044 standard
0.154791 standard
0.897569 standard
0.927151 standard
0.77578 standard
0.571535 standard
0.905594 standard
0.890815 standard
0.106277 standard
0.224435 standard
0.229453 standard
0.659279 standard
0.707647 standard
0.718932 standard
0.238165 standard
0.202319 standard
0.995031 standard
1.00009 standard
0.922973 standard
0.752809 standard
0.013821 standard
0.993118 standard
0.990924 standard
0.129199 standard
0.272835 standard
0.564099 standard
0.642501 standard
0.749527 standard
0.259837 standard
1.00001 standard
0.997927 standard
0.956295 standard
0.827176 standard
0.994024 standard
0.997344 standard
0.148476 standard
0.313892 standard
0.522249 standard
0.609398 standard
0.778536 standard
0.286482 standard
0.994637 standard
1.00003 standard
0.964061 standard
0.862795 standard
0.997477 standard
0.992765 standard
0.164388 standard
0.349258 standard
0.491009 standard
0.592256 standard
0.802155 standard
0.313352 standard
0.999887 standard
1.00031 standard
0.966543 standard
0.887618 standard
0.998488 standard
0.998487 standard
0.171484 standard
0.368205 standard
0.481408 standard
0.583206 standard
0.833854 standard
0.328125 standard
0.999071 standard
1.00052 standard
0.970984 standard
0.893067 standard
0.998948 standard
0.997845 standard
0.176696 standard
0.376339 standard
0.465536 standard
0.579525 standard
0.831735 standard
0.341677 standard
1.00047 standard
0.993207 standard
0.95988 standard
0.895417 standard
0.991855 standard
0.999398 standard
0.18791 standard
0.408938 standard
0.445861 standard
0.574204 standard
0.852326 standard
0.358735 standard
1.00095 standard
1.00115 standard
0.977786 standard
0.907836 standard
1.00009 standard
1.00009 standard
0.192423 standard
0.412683 standard
0.437997 standard
0.56461 standard
0.867912 standard
0.365627 standard
1.00115 standard
1.00131 standard
0.965735 standard
0.908258 standard
1.00037 standard
1.00037 standard
0.195377 standard
0.424498 standard
0.428502 standard
0.566216 standard
0.872109 standard
0.370783 standard
0.991803 standard
1.00136 standard
0.97577 standard
0.912235 standard
0.991104 standard
1.00052 standard
0.217434 standard
0.472548 standard
0.398245 standard
0.560985 standard
0.914525 standard
0.408524 standard
1.00197 standard
1.00203 standard
0.964234 standard
0.955415 standard
1.00155 standard
1.00155 standard
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