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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-3-phosphoglyceric-acid

Simulation outputs:

InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00912
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Note 1 31p coupling
Additional coupling constants
Spin Coupling constant
12 5.862
13 5.887

Sample description:

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

Spin System Matrix

12 13 14
12 4.015 -11.164 2.797
13 0 3.868 6.323
14 0 0 4.176

Spectra

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

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PPM Amplitude Peak Type
3.83717 0.2975 standard
3.8524 0.578103 standard
3.86592 0.668309 standard
3.88014 0.80549 standard
3.89515 0.44969 standard
3.99269 0.516734 standard
3.99884 0.585453 standard
4.00668 0.620688 standard
4.01332 0.624074 standard
4.02646 0.449449 standard
4.03427 0.430717 standard
4.04061 0.37699 standard
4.1656 0.931591 standard
4.17179 1.00002 standard
4.18079 0.959629 standard
4.18697 0.859034 standard
3.48545 0.0340191 standard
3.75633 0.243543 standard
3.90737 0.846487 standard
4.05947 1.0 standard
4.23907 0.338768 standard
3.62421 0.0618971 standard
3.73034 0.13438 standard
3.80835 0.342617 standard
3.90656 1.0 standard
3.99878 0.961146 standard
4.11562 0.75677 standard
4.15838 0.721885 standard
4.21253 0.531797 standard
3.69181 0.085345 standard
3.76922 0.180595 standard
3.83082 0.395859 standard
3.90957 1.0 standard
3.95655 0.825883 standard
3.98296 0.951703 standard
4.02127 0.64443 standard
4.1289 0.819499 standard
4.16077 0.795325 standard
4.20174 0.58427 standard
4.23378 0.472202 standard
3.71358 0.105599 standard
3.7821 0.22128 standard
3.83753 0.450022 standard
3.90615 0.957169 standard
3.96594 1.0 standard
4.0202 0.665416 standard
4.13347 0.898489 standard
4.16025 0.859218 standard
4.19887 0.66549 standard
4.2272 0.548303 standard
3.73072 0.114508 standard
3.79217 0.238141 standard
3.8426 0.454545 standard
3.90285 0.86098 standard
3.93571 0.796463 standard
3.96154 1.00001 standard
3.98984 0.730372 standard
4.01869 0.627094 standard
4.1362 0.888006 standard
4.16233 0.821941 standard
4.19645 0.674925 standard
4.22186 0.562668 standard
3.80388 0.226029 standard
3.83441 0.452367 standard
3.86069 0.621575 standard
3.88979 0.863983 standard
3.9197 0.522026 standard
3.97204 0.560132 standard
3.98489 0.634032 standard
4.00003 0.676749 standard
4.01345 0.65803 standard
4.0395 0.366701 standard
4.05532 0.355312 standard
4.06815 0.310183 standard
4.15566 0.950135 standard
4.16809 1.0 standard
4.18582 0.918895 standard
4.19832 0.804017 standard
3.82634 0.270576 standard
3.84668 0.531496 standard
3.86447 0.648456 standard
3.88364 0.821871 standard
3.90369 0.469118 standard
3.98551 0.526055 standard
3.99399 0.59962 standard
4.00416 0.637482 standard
4.01318 0.633051 standard
4.0306 0.417363 standard
4.04102 0.400985 standard
4.04952 0.349781 standard
4.16224 0.939371 standard
4.17041 1.00002 standard
4.18252 0.946255 standard
4.19064 0.843273 standard
3.83717 0.297422 standard
3.8524 0.578015 standard
3.86592 0.667709 standard
3.8802 0.80296 standard
3.89526 0.44928 standard
3.99268 0.516732 standard
3.99884 0.585391 standard
4.00669 0.620658 standard
4.01332 0.624172 standard
4.02646 0.44942 standard
4.03427 0.430635 standard
4.04061 0.376951 standard
4.1656 0.931579 standard
4.17179 1.00002 standard
4.18079 0.959627 standard
4.18697 0.859019 standard
3.84357 0.314604 standard
3.85573 0.607994 standard
3.86656 0.676045 standard
3.87791 0.791089 standard
3.88996 0.437538 standard
3.99693 0.505095 standard
4.00202 0.575616 standard
4.00814 0.608685 standard
4.01364 0.617304 standard
4.01774 0.531366 standard
4.02405 0.470123 standard
4.03025 0.449694 standard
4.03535 0.393643 standard
4.16767 0.9306 standard
4.17251 1.0001 standard
4.17979 0.963464 standard
4.18476 0.86633 standard
3.8477 0.327194 standard
3.85783 0.628863 standard
3.86693 0.685525 standard
3.87637 0.783451 standard
3.88643 0.430749 standard
3.99987 0.498905 standard
4.0042 0.570582 standard
4.00922 0.602134 standard
4.0139 0.613762 standard
4.01748 0.542303 standard
4.02247 0.486444 standard
4.02772 0.464174 standard
4.03189 0.408109 standard
4.16906 0.926731 standard
4.17314 1.00002 standard
4.17919 0.972712 standard
4.18326 0.878136 standard
3.85067 0.337287 standard
3.85936 0.645924 standard
3.86716 0.69124 standard
3.87523 0.779815 standard
3.88386 0.426927 standard
4.00212 0.502027 standard
4.00564 0.568394 standard
4.01013 0.600118 standard
4.01397 0.613526 standard
4.01729 0.547211 standard
4.02141 0.498777 standard
4.02595 0.475739 standard
4.02948 0.419574 standard
4.16997 0.921684 standard
4.17357 1.00003 standard
4.17867 0.976729 standard
4.18226 0.879697 standard
3.85183 0.340938 standard
3.85994 0.652086 standard
3.86722 0.691145 standard
3.87473 0.777329 standard
3.88279 0.424802 standard
4.00294 0.497283 standard
4.00634 0.566506 standard
4.01042 0.597576 standard
4.01413 0.613708 standard
4.01704 0.553987 standard
4.02103 0.502668 standard
4.02515 0.479907 standard
4.02855 0.42073 standard
4.17035 0.922658 standard
4.17367 1.00003 standard
4.17848 0.978129 standard
4.18179 0.883488 standard
3.85287 0.344299 standard
3.86043 0.659694 standard
3.86723 0.692816 standard
3.87428 0.77278 standard
3.88186 0.422338 standard
4.00364 0.493637 standard
4.00689 0.564448 standard
4.01066 0.594834 standard
4.01419 0.611708 standard
4.01695 0.558474 standard
4.02057 0.512238 standard
4.02453 0.478273 standard
4.02763 0.424895 standard
4.17074 0.926325 standard
4.17376 1.0 standard
4.17839 0.981962 standard
4.1814 0.891038 standard
3.85456 0.348035 standard
3.86127 0.665762 standard
3.86736 0.698768 standard
3.87364 0.766099 standard
3.88037 0.417512 standard
4.00503 0.502962 standard
4.00775 0.567859 standard
4.01127 0.592756 standard
4.01426 0.610933 standard
4.01686 0.563494 standard
4.02 0.518621 standard
4.02354 0.4889 standard
4.02626 0.431119 standard
4.17128 0.916611 standard
4.17409 1.00021 standard
4.17806 0.982175 standard
4.18088 0.890571 standard
3.85522 0.349442 standard
3.86161 0.664564 standard
3.86742 0.696446 standard
3.87334 0.765612 standard
3.87971 0.416178 standard
4.00546 0.497449 standard
4.00814 0.565622 standard
4.01137 0.589432 standard
4.0143 0.606693 standard
4.01674 0.562303 standard
4.01981 0.51895 standard
4.02305 0.490805 standard
4.02574 0.429802 standard
4.17157 0.915612 standard
4.17419 1.00022 standard
4.17797 0.98152 standard
4.18059 0.893546 standard
3.85587 0.356956 standard
3.86195 0.672901 standard
3.86747 0.700386 standard
3.87305 0.777583 standard
3.87906 0.420665 standard
4.00601 0.505509 standard
4.00847 0.571514 standard
4.01162 0.597221 standard
4.01435 0.618857 standard
4.01657 0.574027 standard
4.01959 0.527216 standard
4.02259 0.499275 standard
4.02522 0.434421 standard
4.17174 0.916916 standard
4.1743 0.999484 standard
4.17788 1.0003 standard
4.18029 0.912117 standard
3.85692 0.358746 standard
3.86244 0.673585 standard
3.86748 0.701009 standard
3.8726 0.758796 standard
3.87811 0.407385 standard
4.00682 0.488329 standard
4.00915 0.556139 standard
4.01193 0.580799 standard
4.0145 0.603981 standard
4.01646 0.567409 standard
4.01915 0.520263 standard
4.02194 0.491768 standard
4.02427 0.430174 standard
4.17226 0.917466 standard
4.17438 1.00024 standard
4.17767 0.99118 standard
4.17994 0.903485 standard
3.85861 0.367912 standard
3.86328 0.691003 standard
3.86754 0.710858 standard
3.87186 0.764268 standard
3.87652 0.409697 standard
4.00808 0.490806 standard
4.01005 0.558898 standard
4.0124 0.583452 standard
4.01457 0.603844 standard
4.01635 0.571063 standard
4.01859 0.531263 standard
4.02094 0.50353 standard
4.02292 0.440803 standard
4.17278 0.912327 standard
4.17471 1.00047 standard
4.17746 1.00046 standard
4.17939 0.912312 standard
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