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-methylbenzoic acid

Simulation outputs:

InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02284
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
Note 1 None

Sample description:

Compound Type Concentration
2-Amino-4-methylbenzoic acid 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

12 13 14 15 16 17
12 2.251 -14.0 -14.0 0 0 0
13 0 2.251 -14.0 0 0 0
14 0 0 2.251 0 0 0
15 0 0 0 6.646 8.475 1.519
16 0 0 0 0 7.604 0.479
17 0 0 0 0 0 6.686

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.111372 standard
0.11722 standard
0.109364 standard
0.116329 standard
0.221368 standard
0.160026 standard
0.159771 standard
1.0 standard
0.111573 standard
0.337768 standard
0.187186 standard
0.12168 standard
1.0 standard
0.11652 standard
0.401853 standard
0.172769 standard
0.129116 standard
1.0 standard
0.117778 standard
0.446107 standard
0.159042 standard
0.127654 standard
1.0 standard
0.118076 standard
0.453908 standard
0.151698 standard
0.124571 standard
1.0 standard
0.11812 standard
0.451107 standard
0.146159 standard
0.122839 standard
1.0 standard
0.104981 standard
0.117769 standard
0.167432 standard
0.25527 standard
0.161602 standard
0.149774 standard
1.0 standard
0.107274 standard
0.11725 standard
0.1307 standard
0.231171 standard
0.161931 standard
0.154862 standard
1.0 standard
0.109503 standard
0.117605 standard
0.110469 standard
0.12242 standard
0.225709 standard
0.160873 standard
0.159089 standard
1.0 standard
0.111114 standard
0.117843 standard
0.109338 standard
0.118373 standard
0.223059 standard
0.159316 standard
0.159316 standard
1.0 standard
0.111376 standard
0.117225 standard
0.109464 standard
0.116597 standard
0.221446 standard
0.160029 standard
0.160011 standard
1.0 standard
0.110504 standard
0.115538 standard
0.110467 standard
0.116196 standard
0.221051 standard
0.159658 standard
0.159658 standard
1.0 standard
0.111856 standard
0.116429 standard
0.111873 standard
0.11692 standard
0.222094 standard
0.158369 standard
0.158369 standard
1.0 standard
0.111187 standard
0.115697 standard
0.111183 standard
0.115666 standard
0.217089 standard
0.212681 standard
0.160002 standard
0.159621 standard
1.0 standard
0.111139 standard
0.115232 standard
0.111479 standard
0.115162 standard
0.220762 standard
0.214827 standard
0.157804 standard
0.157803 standard
1.0 standard
0.111498 standard
0.115383 standard
0.111549 standard
0.115143 standard
0.215192 standard
0.212822 standard
0.159863 standard
0.160178 standard
1.0 standard
0.112612 standard
0.115435 standard
0.109653 standard
0.113029 standard
0.221521 standard
0.159277 standard
0.159277 standard
1.0 standard
0.115403 standard
0.116929 standard
0.111598 standard
0.11308 standard
0.215935 standard
0.213703 standard
0.162966 standard
0.158594 standard
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