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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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

O-O-diethyl-thiophosphate

Simulation outputs:

InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01347
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1
Note 1 None
Additional coupling constants
Spin Coupling constant
17 7.987
18 7.987
19 7.987
20 7.987

Sample description:

Compound Type Concentration
O,O-diethyl thiophosphate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 17 18 19 20 14 15 16
11 1.262 -14.0 -14.0 7.214 7.214 0 0 0 0 0
12 0 1.262 -14.0 7.214 7.214 0 0 0 0 0
13 0 0 1.262 7.214 7.214 0 0 0 0 0
17 0 0 0 3.972 0 0 0 0 0 0
18 0 0 0 0 3.972 0 0 0 0 0
19 0 0 0 0 0 3.972 0 7.214 7.214 7.214
20 0 0 0 0 0 0 3.972 7.214 7.214 7.214
14 0 0 0 0 0 0 0 1.262 -14.0 -14.0
15 0 0 0 0 0 0 0 0 1.262 -14.0
16 0 0 0 0 0 0 0 0 0 1.262

Spectra

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PPM Amplitude Peak Type
0.511994 standard
1.0006 standard
0.51168 standard
0.121076 standard
0.413964 standard
0.585858 standard
0.413693 standard
0.121101 standard
0.460271 standard
1.0 standard
0.533507 standard
0.123631 standard
0.402686 standard
0.556628 standard
0.374996 standard
0.100145 standard
0.4824 standard
1.0 standard
0.523656 standard
0.131513 standard
0.436585 standard
0.609917 standard
0.418665 standard
0.11669 standard
0.494586 standard
1.0 standard
0.518545 standard
0.121771 standard
0.407881 standard
0.573673 standard
0.399335 standard
0.113534 standard
0.498817 standard
1.0 standard
0.514983 standard
0.121094 standard
0.406788 standard
0.575126 standard
0.403047 standard
0.114852 standard
0.502069 standard
1.0 standard
0.51405 standard
0.141658 standard
0.479397 standard
0.677369 standard
0.475575 standard
0.136507 standard
0.510825 standard
1.00009 standard
0.510874 standard
0.118593 standard
0.405615 standard
0.574268 standard
0.406603 standard
0.118382 standard
0.511745 standard
1.00012 standard
0.511627 standard
0.117299 standard
0.402695 standard
0.567411 standard
0.403226 standard
0.117429 standard
0.511839 standard
1.0 standard
0.511981 standard
0.120909 standard
0.415516 standard
0.585864 standard
0.415049 standard
0.120967 standard
0.511727 standard
1.0006 standard
0.512168 standard
0.121062 standard
0.414551 standard
0.584388 standard
0.413545 standard
0.121059 standard
0.511996 standard
1.00086 standard
0.512138 standard
0.113265 standard
0.388453 standard
0.549728 standard
0.388821 standard
0.113289 standard
0.512548 standard
1.00116 standard
0.512539 standard
0.121162 standard
0.414874 standard
0.58793 standard
0.416474 standard
0.121116 standard
0.5122 standard
1.00133 standard
0.512697 standard
0.118012 standard
0.404541 standard
0.571599 standard
0.404526 standard
0.118016 standard
0.512478 standard
1.00151 standard
0.512747 standard
0.137095 standard
0.470452 standard
0.665115 standard
0.467191 standard
0.137033 standard
0.512924 standard
1.0019 standard
0.512929 standard
0.114649 standard
0.39411 standard
0.552438 standard
0.392426 standard
0.11447 standard
0.513957 standard
1.00211 standard
0.514081 standard
0.11752 standard
0.403149 standard
0.565592 standard
0.403396 standard
0.117732 standard
0.514128 standard
1.00233 standard
0.514192 standard
0.120887 standard
0.41622 standard
0.583799 standard
0.410963 standard
0.121036 standard
0.513487 standard
1.0028 standard
0.513805 standard
0.121705 standard
0.416177 standard
0.586595 standard
0.416163 standard
0.121719 standard
0.510218 standard
1.0 standard
0.510396 standard
0.124805 standard
0.42818 standard
0.605369 standard
0.428058 standard
0.124831 standard
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