Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-Amino-4-chlorobenzoic acid

Simulation outputs:

InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03385
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Note 1 None

Sample description:

Compound Type Concentration
2-Amino-4-chlorobenzoic acid Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

12 13 14
12 6.757 8.921 2.03
13 0 7.645 0
14 0 0 6.862

Spectra

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

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PPM Amplitude Peak Type
0.488984 standard
0.512758 standard
0.488317 standard
0.505939 standard
1.00036 standard
0.95905 standard
0.824092 standard
0.824091 standard
0.152447 standard
0.208141 standard
1.0 standard
0.352775 standard
0.221473 standard
0.214576 standard
0.276893 standard
1.0 standard
0.511835 standard
0.369719 standard
0.315514 standard
0.391445 standard
0.683357 standard
1.0 standard
0.661076 standard
0.716192 standard
0.559769 standard
0.340837 standard
0.41608 standard
0.40119 standard
0.637273 standard
1.0 standard
0.707166 standard
0.752945 standard
0.604458 standard
0.358186 standard
0.431627 standard
0.413227 standard
0.610043 standard
1.0 standard
0.74472 standard
0.774193 standard
0.640463 standard
0.431108 standard
0.482562 standard
0.468575 standard
0.541476 standard
1.0 standard
0.876712 standard
0.825161 standard
0.74868 standard
0.455042 standard
0.494038 standard
0.483237 standard
0.526785 standard
1.0 standard
0.918208 standard
0.831904 standard
0.779286 standard
0.466035 standard
0.498218 standard
0.494092 standard
0.524237 standard
1.00001 standard
0.937652 standard
0.836805 standard
0.796858 standard
0.475485 standard
0.502527 standard
0.497163 standard
0.519862 standard
1.00029 standard
0.950698 standard
0.837619 standard
0.805454 standard
0.488985 standard
0.512759 standard
0.488317 standard
0.505939 standard
1.00036 standard
0.95905 standard
0.824088 standard
0.824088 standard
0.491657 standard
0.512744 standard
0.490534 standard
0.504813 standard
1.00015 standard
0.964873 standard
0.825285 standard
0.825284 standard
0.487483 standard
0.50806 standard
0.496633 standard
0.509393 standard
1.00008 standard
0.967201 standard
0.825743 standard
0.825743 standard
0.488116 standard
0.507596 standard
0.492185 standard
0.503831 standard
1.00005 standard
0.969536 standard
0.823642 standard
0.823643 standard
0.501746 standard
0.519089 standard
0.505598 standard
0.515469 standard
1.00004 standard
0.972103 standard
0.83334 standard
0.833339 standard
0.498606 standard
0.503335 standard
0.50321 standard
0.512233 standard
1.0 standard
0.986502 standard
0.830178 standard
0.830178 standard
0.512608 standard
0.517088 standard
0.510706 standard
0.519218 standard
1.00024 standard
0.98688 standard
0.840923 standard
0.84301 standard
0.499515 standard
0.504283 standard
0.504289 standard
0.499526 standard
1.00046 standard
1.00046 standard
0.830874 standard
0.830874 standard
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