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)

HEPES

Simulation outputs:

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.07981
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
pKa 3
Note 1 QM for shifts
Note 2 28,28 and 24,25?26,27 and 30,31
Note 3 ring protons exchange broadened

Sample description:

Compound Type Concentration
HEPES Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
16 2.851 -12.35 0 0 7.0 7.0 0 0 0 0 0 0 0 0 0 0
17 0 2.851 0 0 7.0 7.0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.851 -12.126 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 2.851 0 0 7.0 7.0 0 0 0 0 0 0 0 0
20 0 0 0 0 3.128 -11.929 7.0 7.0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 3.128 0.839 -1.1 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 3.128 -11.859 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0 3.128 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 3.056 -12.965 0 0 6.14 7.066 0 0
25 0 0 0 0 0 0 0 0 0 3.056 0 0 6.099 3.02 0 0
26 0 0 0 0 0 0 0 0 0 0 2.936 -13.37 0 0 11.815 7.046
27 0 0 0 0 0 0 0 0 0 0 0 2.936 0 0 1.774 12.115
28 0 0 0 0 0 0 0 0 0 0 0 0 3.852 -12.708 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.852 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.15 -15.633
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.15

Spectra

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

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PPM Amplitude Peak Type
0.384269 standard
0.45154 standard
0.215118 standard
0.525463 standard
0.30102 standard
0.25288 standard
0.663468 standard
0.030097 standard
0.032188 standard
0.53472 standard
0.814675 standard
0.565872 standard
1.00029 standard
0.534441 standard
0.539303 standard
0.677678 standard
0.515777 standard
0.520217 standard
0.780012 standard
0.510416 standard
1.0 standard
0.413519 standard
0.213101 standard
0.226324 standard
0.104999 standard
0.182508 standard
0.282255 standard
0.302868 standard
0.61117 standard
1.0 standard
0.64626 standard
0.20976 standard
0.123158 standard
0.277461 standard
0.342189 standard
0.173129 standard
0.268209 standard
0.381967 standard
0.361813 standard
0.465424 standard
0.825765 standard
0.804379 standard
1.0 standard
0.844324 standard
0.799273 standard
0.308146 standard
0.288014 standard
0.166018 standard
0.333001 standard
0.434358 standard
0.235136 standard
0.322068 standard
0.407656 standard
0.44049 standard
0.494281 standard
0.93 standard
0.792267 standard
0.908459 standard
1.0 standard
0.884972 standard
0.869654 standard
0.503876 standard
0.349887 standard
0.329724 standard
0.194131 standard
0.369488 standard
0.490234 standard
0.271835 standard
0.360435 standard
0.429041 standard
0.471915 standard
0.505901 standard
0.895683 standard
0.739195 standard
0.893809 standard
0.928747 standard
1.0 standard
0.506273 standard
0.390697 standard
0.362076 standard
0.306302 standard
0.214054 standard
0.388679 standard
0.522352 standard
0.295374 standard
0.361804 standard
0.478678 standard
0.473365 standard
0.347525 standard
0.545112 standard
0.462788 standard
0.370681 standard
0.751052 standard
0.557867 standard
0.860579 standard
0.753538 standard
1.00001 standard
0.611955 standard
0.613977 standard
0.616736 standard
0.394879 standard
0.352169 standard
0.482748 standard
0.687677 standard
0.425238 standard
0.361698 standard
0.420093 standard
0.421893 standard
0.255835 standard
0.479597 standard
0.316906 standard
0.689898 standard
0.0686612 standard
0.0701381 standard
0.520212 standard
0.820471 standard
0.63395 standard
1.00009 standard
0.584547 standard
0.586961 standard
0.646656 standard
0.637097 standard
0.437101 standard
0.495632 standard
0.717765 standard
0.455481 standard
0.370214 standard
0.429401 standard
0.222987 standard
0.489119 standard
0.300887 standard
0.262654 standard
0.664523 standard
0.043685 standard
0.0406931 standard
0.0486583 standard
0.51826 standard
0.797031 standard
0.579951 standard
1.00014 standard
0.559334 standard
0.5626 standard
0.66355 standard
0.477823 standard
0.504848 standard
0.745838 standard
0.481992 standard
0.384412 standard
0.451652 standard
0.215128 standard
0.525563 standard
0.301056 standard
0.252877 standard
0.663651 standard
0.03009 standard
0.032181 standard
0.537239 standard
0.815012 standard
0.566043 standard
1.00028 standard
0.532646 standard
0.540293 standard
0.677908 standard
0.509636 standard
0.520383 standard
0.78021 standard
0.51058 standard
0.404279 standard
0.4937 standard
0.217205 standard
0.556566 standard
0.310162 standard
0.252853 standard
0.680988 standard
0.0251721 standard
0.0255846 standard
0.560219 standard
0.849875 standard
0.576957 standard
1.00003 standard
0.508392 standard
0.520978 standard
0.688068 standard
0.43842 standard
0.317557 standard
0.552587 standard
0.545142 standard
0.820172 standard
0.544171 standard
0.427875 standard
0.536685 standard
0.226021 standard
0.585624 standard
0.323252 standard
0.256515 standard
0.706449 standard
0.022502 standard
0.0222548 standard
0.590823 standard
0.887112 standard
0.601251 standard
0.447489 standard
1.00043 standard
0.4842 standard
0.506929 standard
0.710102 standard
0.437757 standard
0.317805 standard
0.583025 standard
0.0301876 standard
0.579071 standard
0.868492 standard
0.577072 standard
0.440406 standard
0.0494444 standard
0.557259 standard
0.229767 standard
0.351028 standard
0.602042 standard
0.33226 standard
0.259957 standard
0.720823 standard
0.021649 standard
0.0211742 standard
0.603969 standard
0.914952 standard
0.613596 standard
0.455916 standard
1.00005 standard
0.474626 standard
0.502761 standard
0.720078 standard
0.44048 standard
0.318824 standard
0.612245 standard
0.0299815 standard
0.595068 standard
0.896905 standard
0.594409 standard
0.454367 standard
0.04211 standard
0.582224 standard
0.235557 standard
0.363044 standard
0.625665 standard
0.34099 standard
0.268229 standard
0.739078 standard
0.0210394 standard
0.0203864 standard
0.621087 standard
0.939695 standard
0.632009 standard
0.467385 standard
1.00067 standard
0.465647 standard
0.501167 standard
0.721898 standard
0.44488 standard
0.319389 standard
0.635735 standard
0.0299431 standard
0.614682 standard
0.930518 standard
0.613916 standard
0.479432 standard
0.032777 standard
0.620406 standard
0.248497 standard
0.383839 standard
0.657748 standard
0.356942 standard
0.276022 standard
0.771379 standard
0.0200438 standard
0.0192008 standard
0.65115 standard
0.992225 standard
0.663017 standard
0.489396 standard
1.00003 standard
0.450122 standard
0.496699 standard
0.752775 standard
0.448406 standard
0.325412 standard
0.671071 standard
0.0295898 standard
0.649781 standard
0.974925 standard
0.648763 standard
0.484868 standard
0.0292751 standard
0.624293 standard
0.250003 standard
0.387071 standard
0.674231 standard
0.359332 standard
0.280324 standard
0.77691 standard
0.01936 standard
0.0184969 standard
0.661955 standard
1.00002 standard
0.668333 standard
0.493564 standard
0.984988 standard
0.437529 standard
0.488944 standard
0.762306 standard
0.445085 standard
0.321262 standard
0.685228 standard
0.0290456 standard
0.65648 standard
0.988676 standard
0.655828 standard
0.48542 standard
0.026301 standard
0.636852 standard
0.249974 standard
0.377136 standard
0.66657 standard
0.364487 standard
0.280027 standard
0.775517 standard
0.0176806 standard
0.66185 standard
1.00002 standard
0.667945 standard
0.493319 standard
0.963858 standard
0.420934 standard
0.475456 standard
0.747498 standard
0.439382 standard
0.322034 standard
0.682721 standard
0.0282486 standard
0.657947 standard
0.995812 standard
0.656693 standard
0.485544 standard
0.0227358 standard
0.646902 standard
0.249395 standard
0.37969 standard
0.671973 standard
0.359954 standard
0.273386 standard
0.768841 standard
0.0164486 standard
0.65919 standard
0.991999 standard
0.665764 standard
0.492022 standard
0.923384 standard
0.395029 standard
0.457954 standard
0.717203 standard
0.426675 standard
0.312608 standard
0.68734 standard
0.027523 standard
0.658131 standard
1.00067 standard
0.656622 standard
0.484252 standard
0.0175862 standard
0.656649 standard
0.250364 standard
0.377858 standard
0.668134 standard
0.3586 standard
0.268222 standard
0.75787 standard
0.0145805 standard
0.653702 standard
0.997391 standard
0.660238 standard
0.494438 standard
0.863461 standard
0.353322 standard
0.424148 standard
0.71597 standard
0.410931 standard
0.297291 standard
0.671073 standard
0.0247253 standard
0.656965 standard
1.0009 standard
0.654873 standard
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