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-Hydroxypyridine

Simulation outputs:

InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01558
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Note 1 8,9?10,11

Sample description:

Compound Type Concentration
4-Hydroxypyridine 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

8 9 10 11
8 6.59 1.5 7.421 0.5
9 0 6.59 0.5 7.421
10 0 0 7.894 1.5
11 0 0 0 7.894

Spectra

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

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PPM Amplitude Peak Type
0.990037 standard
0.999929 standard
1.00004 standard
0.986444 standard
0.757777 standard
1.0 standard
1.0 standard
0.757777 standard
0.830733 standard
1.0 standard
1.0 standard
0.830733 standard
0.870375 standard
1.0 standard
1.0 standard
0.870552 standard
0.883787 standard
1.0 standard
1.0 standard
0.883787 standard
0.893829 standard
1.00001 standard
1.00001 standard
0.893829 standard
0.96002 standard
1.00002 standard
1.00006 standard
0.958866 standard
0.998494 standard
0.999999 standard
1.00001 standard
0.999243 standard
0.994976 standard
0.997706 standard
1.00009 standard
0.994903 standard
1.00032 standard
1.00032 standard
0.994897 standard
1.00026 standard
0.990037 standard
0.999929 standard
1.00004 standard
0.986445 standard
1.00076 standard
0.996512 standard
1.00063 standard
1.00063 standard
1.00017 standard
0.98362 standard
0.98362 standard
1.00017 standard
1.00011 standard
0.983937 standard
0.997317 standard
0.999987 standard
0.98214 standard
0.99418 standard
0.994408 standard
1.00008 standard
1.00025 standard
1.00025 standard
1.00025 standard
1.00025 standard
1.00034 standard
1.00034 standard
1.00034 standard
1.00034 standard
1.00161 standard
1.00161 standard
1.00161 standard
1.00161 standard
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