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)

2-Aminophenol

Simulation outputs:

InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00726
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Note 1 9,11?10,12

Sample description:

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

Spin System Matrix

10 9 11 12
10 6.782 7.513 1.661 7.968
9 0 6.836 7.746 1.443
11 0 0 6.879 0
12 0 0 0 6.867

Spectra

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

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PPM Amplitude Peak Type
0.149366 standard
0.160828 standard
0.401157 standard
0.425475 standard
0.346444 standard
0.356544 standard
0.220373 standard
0.259921 standard
0.448093 standard
0.513083 standard
0.31006 standard
0.328572 standard
0.640302 standard
0.570793 standard
1.00001 standard
0.348303 standard
0.309701 standard
5.125e-06 standard
1.0 standard
3.125e-06 standard
0.0293361 standard
1.0 standard
2.125e-06 standard
0.0159441 standard
0.0450291 standard
1.0 standard
2.125e-06 standard
0.0158791 standard
0.0192661 standard
0.0543651 standard
0.0562631 standard
1.0 standard
0.0886112 standard
2.125e-06 standard
0.0186801 standard
0.02313 standard
0.063743 standard
1.0 standard
0.111472 standard
1.125e-06 standard
0.0620577 standard
0.0783246 standard
0.19636 standard
0.241955 standard
0.427898 standard
0.514068 standard
0.793343 standard
0.809039 standard
1.00004 standard
0.669102 standard
0.333218 standard
0.116002 standard
0.134222 standard
0.349741 standard
0.400529 standard
0.43208 standard
0.579501 standard
0.350543 standard
0.667331 standard
1.00001 standard
0.902255 standard
0.903535 standard
0.810626 standard
0.467843 standard
0.347442 standard
0.235169 standard
0.149907 standard
0.16512 standard
0.420557 standard
0.458966 standard
0.411175 standard
0.437672 standard
0.247139 standard
0.307537 standard
0.497159 standard
0.608902 standard
0.968431 standard
0.833788 standard
1.00007 standard
0.374815 standard
0.30693 standard
0.149384 standard
0.160847 standard
0.401174 standard
0.425492 standard
0.346411 standard
0.356507 standard
0.220362 standard
0.259914 standard
0.448082 standard
0.513071 standard
0.31002 standard
0.328535 standard
0.640251 standard
0.57074 standard
1.00001 standard
0.348332 standard
0.309738 standard
0.163546 standard
0.173861 standard
0.424807 standard
0.440776 standard
0.335165 standard
0.340539 standard
0.225157 standard
0.257633 standard
0.46597 standard
0.510398 standard
0.290818 standard
0.293893 standard
0.6072 standard
0.559603 standard
1.00031 standard
0.988546 standard
0.368485 standard
0.340044 standard
0.175355 standard
0.184635 standard
0.438042 standard
0.449795 standard
0.326798 standard
0.329373 standard
0.234 standard
0.259831 standard
0.472968 standard
0.506167 standard
0.279219 standard
0.280862 standard
0.589328 standard
0.551976 standard
1.00017 standard
0.383107 standard
0.359895 standard
0.180416 standard
0.189411 standard
0.437966 standard
0.453558 standard
0.318959 standard
0.320563 standard
0.232861 standard
0.257846 standard
0.482068 standard
0.510988 standard
0.274017 standard
0.275738 standard
0.583876 standard
0.55162 standard
1.00024 standard
0.392399 standard
0.370133 standard
0.198921 standard
0.208744 standard
0.483906 standard
0.494394 standard
0.344866 standard
0.345768 standard
0.25892 standard
0.283085 standard
0.523967 standard
0.554673 standard
0.299794 standard
0.301514 standard
0.630295 standard
0.599466 standard
1.00079 standard
0.730325 standard
0.431866 standard
0.40929 standard
0.273995 standard
0.28686 standard
0.660821 standard
0.672281 standard
0.456036 standard
0.456016 standard
0.359988 standard
0.385888 standard
0.704153 standard
0.739253 standard
0.397163 standard
0.399403 standard
0.837933 standard
0.804669 standard
0.779706 standard
0.861741 standard
1.00004 standard
0.898599 standard
0.591808 standard
0.561675 standard
0.304663 standard
0.317414 standard
0.702805 standard
0.725296 standard
0.486802 standard
0.485939 standard
0.379176 standard
0.408947 standard
0.776786 standard
0.814027 standard
0.427146 standard
0.429457 standard
0.883218 standard
0.85131 standard
0.808651 standard
0.847593 standard
1.00073 standard
0.933679 standard
0.647695 standard
0.618909 standard
0.322032 standard
0.334912 standard
0.733776 standard
0.757298 standard
0.503451 standard
0.501989 standard
0.398453 standard
0.42721 standard
0.802627 standard
0.837577 standard
0.446767 standard
0.448596 standard
0.919122 standard
0.88849 standard
0.832194 standard
0.846362 standard
1.00005 standard
0.956232 standard
0.67667 standard
0.649894 standard
0.348286 standard
0.360761 standard
0.776033 standard
0.783294 standard
0.523515 standard
0.521335 standard
0.414865 standard
0.443487 standard
0.860866 standard
0.889782 standard
0.460445 standard
0.462257 standard
0.949678 standard
0.916351 standard
0.868443 standard
0.859609 standard
1.00001 standard
0.976191 standard
0.718518 standard
0.697256 standard
0.372724 standard
0.38168 standard
0.835707 standard
0.837951 standard
0.528995 standard
0.520925 standard
0.453812 standard
0.476177 standard
0.88955 standard
0.923545 standard
0.493057 standard
0.494632 standard
0.974739 standard
0.946572 standard
0.898163 standard
0.879061 standard
0.999705 standard
1.00015 standard
0.766379 standard
0.753116 standard
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