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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pKa (R. Williams)

1H NMR (Hans J. Reich)

MES

Simulation outputs:

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02727
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
pKa 6.270
Note 1 17,18?23,24
Note 2 13,14,15,16?19,20,21,22
Note 3 coupling 17,18 and 23,24 not quite right

Sample description:

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

Spin System Matrix

15 16 21 22 19 20 13 14 17 18 23 24
15 2.681 -12.5 4.76 4.76 0 0 0 0 0 0 0 0
16 0 2.681 4.76 4.76 0 0 0 0 0 0 0 0
21 0 0 3.777 -11.5 0 0 0 0 0 0 0 0
22 0 0 0 3.777 0 0 0 0 0 0 0 0
19 0 0 0 0 3.777 -11.5 4.76 4.76 0 0 0 0
20 0 0 0 0 0 3.777 4.76 4.76 0 0 0 0
13 0 0 0 0 0 0 2.681 -12.5 0 0 0 0
14 0 0 0 0 0 0 0 2.681 0 0 0 0
17 0 0 0 0 0 0 0 0 2.9 -14.0 9.087 6.984
18 0 0 0 0 0 0 0 0 0 2.9 6.984 9.087
23 0 0 0 0 0 0 0 0 0 0 3.153 -14.0
24 0 0 0 0 0 0 0 0 0 0 0 3.153

Spectra

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

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PPM Amplitude Peak Type
2.67274 0.619802 standard
2.68115 1.00009 standard
2.68955 0.619845 standard
2.8838 0.301731 standard
2.89926 0.559942 standard
2.91578 0.381973 standard
3.13784 0.381527 standard
3.15436 0.559386 standard
3.16983 0.301049 standard
3.76865 0.619569 standard
3.77706 0.999832 standard
3.78546 0.619565 standard
2.6775 0.907973 standard
2.78614 0.695051 standard
2.92048 0.606486 standard
3.01764 1.0 standard
3.32903 0.13274 standard
3.67539 0.614584 standard
3.78197 0.84632 standard
2.67988 1.0 standard
2.75461 0.741254 standard
2.89906 0.472855 standard
2.98988 0.710047 standard
3.06341 0.700491 standard
3.14817 0.427034 standard
3.26893 0.172301 standard
3.34153 0.0924572 standard
3.70825 0.65947 standard
3.77932 0.963952 standard
2.63086 0.585096 standard
2.67996 1.0 standard
2.73476 0.692627 standard
2.8375 0.238631 standard
2.89221 0.435209 standard
2.97649 0.576566 standard
3.07697 0.569422 standard
3.16098 0.408054 standard
3.21239 0.177878 standard
3.2438 0.157082 standard
3.28552 0.107893 standard
3.72508 0.657655 standard
3.77834 0.987856 standard
3.82784 0.578278 standard
2.63562 0.588731 standard
2.6802 1.0 standard
2.72789 0.672524 standard
2.81487 0.226351 standard
2.85701 0.236866 standard
2.89193 0.429653 standard
2.9709 0.535781 standard
3.0826 0.529507 standard
3.16145 0.409111 standard
3.23598 0.156969 standard
3.26757 0.117283 standard
3.73071 0.653817 standard
3.77805 0.990794 standard
3.82278 0.582925 standard
2.63987 0.59169 standard
2.68036 1.0 standard
2.72311 0.663208 standard
2.79616 0.205457 standard
2.8232 0.206816 standard
2.89209 0.429898 standard
2.96579 0.506004 standard
3.08775 0.500496 standard
3.1614 0.41327 standard
3.22915 0.159948 standard
3.2534 0.12727 standard
3.7353 0.650826 standard
3.77787 0.992925 standard
3.81842 0.58692 standard
2.66025 0.605107 standard
2.68097 1.00001 standard
2.7022 0.637167 standard
2.85839 0.227564 standard
2.89517 0.513339 standard
2.93661 0.422636 standard
3.11701 0.420515 standard
3.15845 0.509599 standard
3.19519 0.22142 standard
3.75601 0.635155 standard
3.77724 0.998381 standard
3.79796 0.603762 standard
2.66716 0.615168 standard
2.68108 1.0 standard
2.69517 0.625005 standard
2.87242 0.267649 standard
2.89763 0.549525 standard
2.92543 0.400214 standard
3.12819 0.39912 standard
3.156 0.547937 standard
3.1812 0.265433 standard
3.76305 0.624705 standard
3.7771 0.999391 standard
3.79106 0.61399 standard
2.67064 0.619767 standard
2.68115 1.00006 standard
2.69166 0.619852 standard
2.87956 0.289418 standard
2.89873 0.55654 standard
2.91949 0.38891 standard
3.13413 0.388246 standard
3.1549 0.555663 standard
3.17406 0.28829 standard
3.76655 0.61941 standard
3.77706 0.999656 standard
3.78757 0.619404 standard
2.67274 0.619728 standard
2.68115 1.00009 standard
2.68955 0.619771 standard
2.88385 0.300412 standard
2.89926 0.560013 standard
2.91578 0.381979 standard
3.13784 0.381533 standard
3.15436 0.559456 standard
3.16977 0.299731 standard
3.76865 0.619495 standard
3.77706 0.999832 standard
3.78546 0.619491 standard
2.67414 0.619736 standard
2.68115 1.00013 standard
2.68815 0.619761 standard
2.88661 0.309602 standard
2.89954 0.557662 standard
2.91331 0.375527 standard
3.14032 0.375206 standard
3.15408 0.557277 standard
3.16701 0.309146 standard
3.77005 0.619572 standard
3.77706 0.999948 standard
3.78406 0.61957 standard
2.67516 0.620079 standard
2.68115 1.00017 standard
2.68714 0.620095 standard
2.88863 0.313808 standard
2.89976 0.560888 standard
2.91148 0.373921 standard
3.14215 0.373679 standard
3.15387 0.560606 standard
3.16499 0.313482 standard
3.77107 0.619957 standard
3.77706 1.00004 standard
3.78305 0.619956 standard
2.67555 0.619608 standard
2.68115 0.999916 standard
2.68675 0.619621 standard
2.88942 0.318155 standard
2.89981 0.561389 standard
2.91079 0.371243 standard
3.14284 0.371031 standard
3.15381 0.561144 standard
3.1642 0.317874 standard
3.7714 0.619555 standard
3.77701 1.0 standard
3.78261 0.619554 standard
2.67595 0.619583 standard
2.6812 1.0 standard
2.68645 0.619593 standard
2.89012 0.319268 standard
2.89987 0.561998 standard
2.91009 0.369177 standard
3.14353 0.368988 standard
3.15376 0.561783 standard
3.16351 0.319023 standard
3.77176 0.619489 standard
3.77701 0.999901 standard
3.78226 0.619488 standard
2.67651 0.618217 standard
2.6812 1.0 standard
2.68582 0.62156 standard
2.89125 0.322509 standard
2.89996 0.55629 standard
2.90905 0.367017 standard
3.14457 0.366866 standard
3.15366 0.556121 standard
3.16237 0.322319 standard
3.77239 0.621477 standard
3.77701 0.999922 standard
3.7817 0.618142 standard
2.67671 0.616344 standard
2.6812 1.0 standard
2.68554 0.623122 standard
2.89175 0.323388 standard
2.90002 0.561457 standard
2.90861 0.367153 standard
3.14501 0.367017 standard
3.1536 0.561305 standard
3.16188 0.323218 standard
3.77267 0.623049 standard
3.777 0.999933 standard
3.7815 0.616278 standard
2.677 0.619558 standard
2.6812 1.0 standard
2.6854 0.619563 standard
2.89219 0.325912 standard
2.90001 0.554776 standard
2.90821 0.365868 standard
3.14541 0.365744 standard
3.15361 0.554638 standard
3.16143 0.32576 standard
3.77281 0.619497 standard
3.77701 0.999936 standard
3.78121 0.619497 standard
2.67733 0.616396 standard
2.6812 1.0 standard
2.68492 0.624312 standard
2.89293 0.325093 standard
2.90007 0.554417 standard
2.90752 0.363225 standard
3.1461 0.363104 standard
3.15355 0.554152 standard
3.16074 0.32656 standard
3.77321 0.619746 standard
3.77701 0.998444 standard
3.78088 0.616048 standard
2.67796 0.61909 standard
2.6812 1.0 standard
2.68444 0.619092 standard
2.89407 0.329421 standard
2.90013 0.562386 standard
2.90638 0.362103 standard
3.14724 0.362028 standard
3.15349 0.562305 standard
3.15955 0.329333 standard
3.77377 0.619053 standard
3.77701 0.999962 standard
3.78025 0.619053 standard
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