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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Sulfanilic-acid

Simulation outputs:

InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00971
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Note 1 12,13?14,15

Sample description:

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

Spin System Matrix

14 12 13 15
14 6.853 8.611 0 2.381
12 0 7.584 2.381 0
13 0 0 7.584 8.611
15 0 0 0 6.853

Spectra

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

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PPM Amplitude Peak Type
0.135987 standard
0.984797 standard
0.381557 standard
0.383844 standard
1.00011 standard
0.146833 standard
0.145718 standard
0.999944 standard
0.389156 standard
0.389385 standard
0.986264 standard
0.134314 standard
1.4125e-05 standard
0.083273 standard
0.558604 standard
0.232807 standard
0.347661 standard
1.0 standard
0.173213 standard
0.173213 standard
1.0 standard
0.347661 standard
0.232807 standard
0.558604 standard
0.083273 standard
7.125e-06 standard
0.0963451 standard
0.683148 standard
0.277843 standard
0.363658 standard
1.0 standard
0.159341 standard
0.159341 standard
1.0 standard
0.363658 standard
0.277843 standard
0.683148 standard
0.0963451 standard
4.125e-06 standard
0.104679 standard
0.751041 standard
0.301802 standard
0.370273 standard
0.999767 standard
0.153275 standard
0.153487 standard
1.0 standard
0.370699 standard
0.30181 standard
0.751045 standard
0.104681 standard
3.125e-06 standard
0.107936 standard
0.775378 standard
0.31041 standard
0.372448 standard
1.0 standard
0.151634 standard
0.151634 standard
1.0 standard
0.372448 standard
0.31041 standard
0.775378 standard
0.107936 standard
3.125e-06 standard
0.110623 standard
0.79505 standard
0.317151 standard
0.375352 standard
1.0 standard
0.150338 standard
0.150338 standard
1.0 standard
0.375352 standard
0.317151 standard
0.79505 standard
0.110623 standard
1.125e-06 standard
0.12464 standard
0.891442 standard
0.347338 standard
0.38118 standard
1.0 standard
0.145032 standard
0.145032 standard
1.0 standard
0.38118 standard
0.347338 standard
0.891442 standard
0.12464 standard
0.130167 standard
0.925625 standard
0.357587 standard
0.384753 standard
1.00011 standard
0.144413 standard
0.144413 standard
1.00011 standard
0.384753 standard
0.357587 standard
0.925625 standard
0.130167 standard
0.131798 standard
0.944803 standard
0.370347 standard
0.384986 standard
1.00011 standard
0.143879 standard
0.143879 standard
1.00011 standard
0.384986 standard
0.370347 standard
0.944803 standard
0.131798 standard
0.135756 standard
0.98337 standard
0.380917 standard
0.383197 standard
0.998653 standard
0.146583 standard
0.14491 standard
1.00012 standard
0.391325 standard
0.388767 standard
0.984859 standard
0.134097 standard
0.135913 standard
0.999735 standard
0.394449 standard
0.394605 standard
1.00013 standard
0.144374 standard
0.144374 standard
1.00013 standard
0.394605 standard
0.394449 standard
0.999735 standard
0.135913 standard
0.138134 standard
0.997589 standard
0.381966 standard
0.393013 standard
1.00013 standard
0.145532 standard
0.145532 standard
1.00013 standard
0.393013 standard
0.381966 standard
0.997589 standard
0.138134 standard
0.13899 standard
0.99978 standard
0.385511 standard
0.385632 standard
1.00011 standard
0.145794 standard
0.145794 standard
1.00011 standard
0.385632 standard
0.385511 standard
0.99978 standard
0.13899 standard
0.137738 standard
1.00012 standard
0.391483 standard
0.379404 standard
0.99819 standard
0.14687 standard
0.14687 standard
0.99819 standard
0.379404 standard
0.391483 standard
1.00012 standard
0.137738 standard
0.143502 standard
1.00011 standard
0.385451 standard
0.385452 standard
1.00011 standard
0.143502 standard
0.143502 standard
1.00011 standard
0.385452 standard
0.385451 standard
1.00011 standard
0.143502 standard
0.140555 standard
0.997127 standard
0.383854 standard
0.383854 standard
0.997128 standard
0.140555 standard
0.140533 standard
0.997063 standard
0.383712 standard
1.00014 standard
0.140757 standard
0.142389 standard
1.00011 standard
0.385444 standard
0.385444 standard
1.00011 standard
0.142389 standard
0.142389 standard
1.00011 standard
0.385444 standard
0.385444 standard
1.00011 standard
0.142389 standard
0.14343 standard
1.00012 standard
0.391275 standard
0.391275 standard
1.00012 standard
0.14343 standard
0.14343 standard
1.00012 standard
0.391275 standard
0.391275 standard
1.00012 standard
0.14343 standard
0.142759 standard
1.00011 standard
0.383158 standard
0.383158 standard
1.00011 standard
0.142759 standard
0.142759 standard
1.00011 standard
0.383158 standard
0.383158 standard
1.00011 standard
0.142759 standard
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