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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Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

P-fluorobenzoic-acid

Simulation outputs:

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00546
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Note 1 12,14?11,13
Note 2 Non-hydrogen additional coupling;
Note 3 spin name(s):"13,14", coupling of "5.584000" with "F8"
Note 4 spin name(s):"11,12", coupling of "8.916000" with "F8"
Additional coupling constants
Spin Coupling constant
13 5.584
14 5.584
11 8.916
12 8.916

Sample description:

Compound Type Concentration
p-fluorobenzoic 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

13 11 12 14
13 7.881 8.772 0 3.241
11 0 7.162 2.74 0
12 0 0 7.162 8.772
14 0 0 0 7.881

Spectra

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

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PPM Amplitude Peak Type
0.0496586 standard
0.51026 standard
0.177606 standard
0.0785928 standard
0.206032 standard
1.00162 standard
0.208288 standard
0.0815781 standard
0.180634 standard
0.515038 standard
0.0525088 standard
0.0539909 standard
0.52101 standard
0.215485 standard
0.554345 standard
0.299202 standard
0.3058 standard
0.546778 standard
0.214166 standard
0.511197 standard
0.0507499 standard
0.0170301 standard
0.0583966 standard
0.428173 standard
0.13796 standard
0.19357 standard
1.0 standard
0.258809 standard
0.125641 standard
0.0939611 standard
0.258379 standard
0.599389 standard
0.0891392 standard
0.0539602 standard
0.0951521 standard
0.170151 standard
0.607981 standard
0.26304 standard
0.62328 standard
0.315491 standard
0.481438 standard
0.206519 standard
0.427368 standard
0.0556101 standard
0.0220131 standard
7.125e-06 standard
0.0438812 standard
0.450961 standard
0.136816 standard
0.073165 standard
0.187549 standard
1.00001 standard
0.229093 standard
0.0965333 standard
0.224424 standard
0.563665 standard
0.0632212 standard
0.0248662 standard
0.0671483 standard
0.573295 standard
0.235925 standard
0.593975 standard
0.303955 standard
0.501703 standard
0.197829 standard
0.452236 standard
0.04263 standard
0.00546813 standard
4.125e-06 standard
0.0452238 standard
0.467424 standard
0.145941 standard
0.0736723 standard
0.192401 standard
1.00002 standard
0.223508 standard
0.0914131 standard
0.213788 standard
0.551014 standard
0.0595818 standard
0.0626335 standard
0.560589 standard
0.229326 standard
0.584296 standard
0.304483 standard
0.5151 standard
0.200882 standard
0.468933 standard
0.044636 standard
0.00585612 standard
3.125e-06 standard
0.0456899 standard
0.471423 standard
0.149104 standard
0.0739221 standard
0.193715 standard
1.0 standard
0.221368 standard
0.089729 standard
0.20973 standard
0.547197 standard
0.0584039 standard
0.0612268 standard
0.554629 standard
0.226752 standard
0.57968 standard
0.304566 standard
0.518961 standard
0.201587 standard
0.473868 standard
0.0453101 standard
0.00602612 standard
2.125e-06 standard
0.0461436 standard
0.47624 standard
0.151966 standard
0.0742301 standard
0.19531 standard
1.00003 standard
0.220106 standard
0.0886927 standard
0.20724 standard
0.543968 standard
0.0576221 standard
0.0601953 standard
0.55199 standard
0.225154 standard
0.577551 standard
0.305065 standard
0.522532 standard
0.20317 standard
0.478376 standard
0.045937 standard
0.00619112 standard
1.125e-06 standard
0.0484405 standard
0.495601 standard
0.165452 standard
0.0766005 standard
0.201897 standard
1.00002 standard
0.214342 standard
0.0838112 standard
0.193992 standard
0.529503 standard
0.054146 standard
0.0560677 standard
0.534195 standard
0.218787 standard
0.564426 standard
0.304353 standard
0.537285 standard
0.207539 standard
0.497715 standard
0.0489625 standard
0.049332 standard
0.502136 standard
0.170372 standard
0.078092 standard
0.205788 standard
1.00055 standard
0.209511 standard
0.0826197 standard
0.188919 standard
0.521155 standard
0.0528836 standard
0.0544372 standard
0.528542 standard
0.217107 standard
0.558288 standard
0.300964 standard
0.307194 standard
0.54328 standard
0.209174 standard
0.503387 standard
0.0501723 standard
0.049986 standard
0.502422 standard
0.173065 standard
0.0789855 standard
0.207075 standard
1.00031 standard
0.207485 standard
0.0820972 standard
0.185528 standard
0.518672 standard
0.0525557 standard
0.0538537 standard
0.52709 standard
0.216503 standard
0.558576 standard
0.304617 standard
0.546064 standard
0.209177 standard
0.507934 standard
0.0507448 standard
0.0496235 standard
0.509941 standard
0.177487 standard
0.0784812 standard
0.20593 standard
1.00163 standard
0.208192 standard
0.0814643 standard
0.180509 standard
0.514714 standard
0.0524709 standard
0.0539517 standard
0.520689 standard
0.215242 standard
0.553906 standard
0.298744 standard
0.305242 standard
0.546334 standard
0.213928 standard
0.51088 standard
0.0507137 standard
0.0495679 standard
0.510114 standard
0.17682 standard
0.0776894 standard
0.206022 standard
1.0 standard
0.207585 standard
0.0812033 standard
0.179688 standard
0.506923 standard
0.0521919 standard
0.0531279 standard
0.520246 standard
0.211044 standard
0.556211 standard
0.546325 standard
0.209109 standard
0.509709 standard
0.0506685 standard
0.0503568 standard
0.514508 standard
0.178851 standard
0.0802858 standard
0.206729 standard
1.0 standard
0.20665 standard
0.0808347 standard
0.178961 standard
0.514545 standard
0.0519665 standard
0.0533926 standard
0.512314 standard
0.214228 standard
0.545908 standard
0.300434 standard
0.301282 standard
0.553308 standard
0.212968 standard
0.51955 standard
0.0513563 standard
0.0501351 standard
0.515303 standard
0.177949 standard
0.0795916 standard
0.205683 standard
1.00003 standard
0.206197 standard
0.0800226 standard
0.177848 standard
0.507349 standard
0.0516415 standard
0.053023 standard
0.512291 standard
0.214129 standard
0.547474 standard
0.301161 standard
0.548371 standard
0.208596 standard
0.51332 standard
0.0509207 standard
0.0510858 standard
0.522155 standard
0.182049 standard
0.0814855 standard
0.20981 standard
1.00005 standard
0.210344 standard
0.0817007 standard
0.181932 standard
0.513478 standard
0.0524906 standard
0.0539738 standard
0.5283 standard
0.218331 standard
0.565441 standard
0.556716 standard
0.212991 standard
0.519706 standard
0.0518748 standard
0.0511554 standard
0.509429 standard
0.180364 standard
0.0799742 standard
0.207843 standard
1.0 standard
0.208752 standard
0.080097 standard
0.179774 standard
0.51972 standard
0.0512174 standard
0.0522733 standard
0.515508 standard
0.214016 standard
0.550649 standard
0.302938 standard
0.560934 standard
0.213442 standard
0.525802 standard
0.0523391 standard
0.0514801 standard
0.521114 standard
0.180637 standard
0.0802861 standard
0.209978 standard
1.00553 standard
0.20932 standard
0.0820268 standard
0.181195 standard
0.509963 standard
0.0519017 standard
0.0525817 standard
0.527236 standard
0.212399 standard
0.562992 standard
0.305823 standard
0.562095 standard
0.217904 standard
0.525756 standard
0.0529329 standard
0.0511663 standard
0.511012 standard
0.179222 standard
0.0799 standard
0.207939 standard
1.0068 standard
0.207939 standard
0.0799 standard
0.179222 standard
0.511012 standard
0.0511663 standard
0.0519428 standard
0.518409 standard
0.20861 standard
0.555271 standard
0.555271 standard
0.20861 standard
0.518409 standard
0.0519428 standard
0.0507873 standard
0.516998 standard
0.178389 standard
0.0784294 standard
0.208395 standard
1.00807 standard
0.207556 standard
0.0801791 standard
0.179074 standard
0.503995 standard
0.0512755 standard
0.0519701 standard
0.511107 standard
0.210845 standard
0.548049 standard
0.548047 standard
0.210845 standard
0.511106 standard
0.0519701 standard
0.0506674 standard
0.504231 standard
0.177382 standard
0.079868 standard
0.204765 standard
1.00001 standard
0.205669 standard
0.0776695 standard
0.176671 standard
0.517809 standard
0.050114 standard
0.0518369 standard
0.5102 standard
0.21341 standard
0.545074 standard
0.545074 standard
0.21341 standard
0.5102 standard
0.0518369 standard
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