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)

2-3-Diphospho-D-glyceric-acid

Simulation outputs:

InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.04871
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
pKa 0.48StrongestAcidic(HMDB01294)
Note 1 Original 100mM sample was (penta)cyclohexyl-ammonium salt
Note 2 gave many more peaks. Used lower concentration (2mM) sample that were Na(?) salts
Additional coupling constants
Spin Coupling constant
16 6.976
18 8.314
17 11.290

Sample description:

Compound Type Concentration
2,3-Diphospho-D-glyceric 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

16 17 18
16 4.058 -10.312 4.052
17 0 4.022 5.728
18 0 0 4.529

Spectra

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

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PPM Amplitude Peak Type
3.99235 0.297939 standard
4.00366 0.304107 standard
4.01323 0.593904 standard
4.02453 0.632124 standard
4.03124 0.316854 standard
4.03553 0.706546 standard
4.0393 0.651073 standard
4.04297 0.493709 standard
4.0472 1.00001 standard
4.05323 0.576959 standard
4.06121 0.683956 standard
4.06807 0.380184 standard
4.07387 0.335052 standard
4.08213 0.291501 standard
4.09212 0.042442 standard
4.51121 0.52061 standard
4.51956 0.615143 standard
4.52242 0.634483 standard
4.52795 0.658043 standard
4.53062 0.650212 standard
4.53615 0.63495 standard
4.53901 0.613706 standard
4.54736 0.510413 standard
3.56361 0.0456783 standard
3.7045 0.050184 standard
3.82313 0.451922 standard
3.84302 0.476264 standard
3.87316 0.463639 standard
3.89857 0.53644 standard
3.95324 0.881045 standard
4.00334 1.0 standard
4.04304 0.565266 standard
4.07334 0.564314 standard
4.10195 0.540179 standard
4.12604 0.550805 standard
4.18168 0.977765 standard
4.23275 0.861776 standard
4.32087 0.540404 standard
4.42477 0.415568 standard
4.45667 0.403529 standard
4.52933 0.49829 standard
4.55869 0.437937 standard
4.63187 0.414014 standard
4.66381 0.371161 standard
4.76899 0.244745 standard
3.72364 0.067174 standard
3.81493 0.0684712 standard
3.9081 0.55333 standard
3.945 0.592354 standard
3.98398 0.909821 standard
4.01817 1.00001 standard
4.04761 0.614734 standard
4.06127 0.62634 standard
4.08461 0.610449 standard
4.1359 0.95635 standard
4.17084 0.856473 standard
4.23051 0.129868 standard
4.30532 0.0672734 standard
4.38611 0.453517 standard
4.45967 0.481545 standard
4.47423 0.481564 standard
4.52516 0.514211 standard
4.54628 0.463085 standard
4.59779 0.48789 standard
4.61217 0.469556 standard
4.68633 0.301657 standard
3.80243 0.0866488 standard
3.87029 0.0861421 standard
3.93408 0.560376 standard
3.94248 0.579662 standard
3.95999 0.548508 standard
3.96987 0.610187 standard
3.99862 0.926752 standard
4.02466 1.0 standard
4.04564 0.625278 standard
4.05764 0.664546 standard
4.07244 0.633552 standard
4.08194 0.590563 standard
4.11257 0.955531 standard
4.13896 0.864446 standard
4.18462 0.143229 standard
4.24035 0.0721457 standard
4.4204 0.459221 standard
4.47703 0.535955 standard
4.48558 0.538876 standard
4.52474 0.534096 standard
4.54092 0.491096 standard
4.58044 0.54108 standard
4.58896 0.527991 standard
4.64586 0.340864 standard
3.82854 0.0965614 standard
3.88873 0.0953393 standard
3.94519 0.564406 standard
3.95409 0.588023 standard
3.96738 0.553436 standard
3.97839 0.616104 standard
4.00337 0.933424 standard
4.02669 1.00001 standard
4.04432 0.627739 standard
4.0567 0.686548 standard
4.06775 0.649456 standard
4.07882 0.5837 standard
4.10473 0.957796 standard
4.12813 0.866084 standard
4.16948 0.151571 standard
4.21896 0.0805592 standard
4.432 0.466128 standard
4.4827 0.558642 standard
4.48977 0.562143 standard
4.52474 0.545468 standard
4.53941 0.505359 standard
4.57459 0.56389 standard
4.58163 0.552258 standard
4.63264 0.358517 standard
3.8493 0.106909 standard
3.90336 0.10503 standard
3.95397 0.567735 standard
3.96351 0.595855 standard
3.97336 0.563682 standard
3.98532 0.622477 standard
4.00718 0.939728 standard
4.02832 1.00001 standard
4.04275 0.6353 standard
4.05614 0.717917 standard
4.06321 0.681248 standard
4.0762 0.577844 standard
4.09851 0.960267 standard
4.11943 0.865869 standard
4.1573 0.161179 standard
4.20183 0.089928 standard
4.25851 0.0349711 standard
4.44146 0.476268 standard
4.48715 0.580222 standard
4.49336 0.584283 standard
4.52496 0.561913 standard
4.53807 0.524255 standard
4.56985 0.585873 standard
4.57603 0.574906 standard
4.62197 0.376802 standard
3.94087 0.189288 standard
3.96819 0.18685 standard
3.99284 0.562327 standard
4.0048 0.524104 standard
4.01893 0.974895 standard
4.02875 0.792141 standard
4.03849 0.896535 standard
4.05021 0.874453 standard
4.06563 0.720302 standard
4.07463 1.00003 standard
4.08415 0.469845 standard
4.10349 0.23333 standard
4.12529 0.172811 standard
4.15436 0.0510951 standard
4.48459 0.518266 standard
4.50688 0.634182 standard
4.51137 0.644725 standard
4.52637 0.628469 standard
4.53311 0.605694 standard
4.54829 0.64666 standard
4.5528 0.633265 standard
4.57499 0.463809 standard
3.97003 0.234594 standard
3.9886 0.235959 standard
4.00481 0.561194 standard
4.01097 0.353171 standard
4.02303 0.791917 standard
4.02909 0.876456 standard
4.03533 0.613736 standard
4.04258 1.00024 standard
4.05255 0.760728 standard
4.06059 0.841972 standard
4.0658 0.706504 standard
4.07378 0.36035 standard
4.07686 0.338604 standard
4.08649 0.272621 standard
4.10065 0.223263 standard
4.11955 0.0522981 standard
4.49934 0.513865 standard
4.51373 0.61385 standard
4.51751 0.628389 standard
4.5272 0.629615 standard
4.53174 0.614731 standard
4.54135 0.631112 standard
4.54514 0.612142 standard
4.55964 0.477133 standard
3.98417 0.273578 standard
3.99816 0.275465 standard
4.01025 0.583068 standard
4.02425 0.645359 standard
4.02954 0.548097 standard
4.03553 0.752186 standard
4.03805 0.767708 standard
4.04594 0.761771 standard
4.05241 1.00027 standard
4.06283 0.673062 standard
4.06897 0.329813 standard
4.07129 0.363813 standard
4.07847 0.310764 standard
4.08893 0.266368 standard
4.10224 0.049067 standard
4.50676 0.522632 standard
4.51735 0.619656 standard
4.52059 0.636064 standard
4.52768 0.65026 standard
4.53099 0.641484 standard
4.53808 0.636465 standard
4.54132 0.617567 standard
4.55191 0.498757 standard
3.99235 0.298191 standard
4.00367 0.304364 standard
4.01323 0.594925 standard
4.02453 0.633088 standard
4.03123 0.317021 standard
4.03552 0.707133 standard
4.0393 0.651363 standard
4.04298 0.4938 standard
4.0472 1.00001 standard
4.05323 0.577433 standard
4.0612 0.684899 standard
4.06807 0.38031 standard
4.07387 0.335337 standard
4.08213 0.291761 standard
4.09211 0.042456 standard
4.51122 0.520985 standard
4.51957 0.615558 standard
4.52243 0.634946 standard
4.52794 0.65823 standard
4.53062 0.650387 standard
4.53615 0.635411 standard
4.53901 0.61412 standard
4.54736 0.510783 standard
3.99771 0.370733 standard
4.00713 0.376558 standard
4.01509 0.694862 standard
4.02461 0.736751 standard
4.02992 0.310261 standard
4.03369 0.631365 standard
4.04266 1.00015 standard
4.04891 0.670921 standard
4.05368 0.640716 standard
4.06026 0.790441 standard
4.06611 0.456373 standard
4.07083 0.410817 standard
4.07779 0.363793 standard
4.08565 0.0420663 standard
4.51419 0.595376 standard
4.52113 0.709691 standard
4.52353 0.72809 standard
4.52813 0.758242 standard
4.53034 0.758415 standard
4.53494 0.733617 standard
4.53735 0.70418 standard
4.54429 0.595264 standard
4.00143 0.487324 standard
4.00957 0.497887 standard
4.01643 0.905364 standard
4.02455 0.930287 standard
4.02914 0.357585 standard
4.03233 0.775008 standard
4.03763 0.324516 standard
4.04056 0.904555 standard
4.04418 0.828952 standard
4.04686 0.381709 standard
4.05005 0.811429 standard
4.05414 0.795911 standard
4.05975 1.00044 standard
4.06467 0.598446 standard
4.06881 0.538713 standard
4.07468 0.482118 standard
4.08106 0.0446622 standard
4.51637 0.745841 standard
4.5223 0.89539 standard
4.52433 0.92468 standard
4.52833 0.958952 standard
4.53015 0.958954 standard
4.53415 0.924719 standard
4.53617 0.895347 standard
4.54211 0.745837 standard
4.00296 0.494955 standard
4.0105 0.506313 standard
4.01695 0.906023 standard
4.02448 0.92937 standard
4.02884 0.338997 standard
4.0318 0.766359 standard
4.03665 0.294195 standard
4.03935 0.777176 standard
4.04213 0.332808 standard
4.04502 0.788351 standard
4.04752 0.358291 standard
4.05048 0.802491 standard
4.05431 0.790793 standard
4.05953 1.0005 standard
4.06412 0.60555 standard
4.06799 0.546817 standard
4.07346 0.491121 standard
4.07927 0.0406224 standard
4.51716 0.741555 standard
4.52268 0.876221 standard
4.52474 0.910103 standard
4.5283 0.941904 standard
4.53017 0.941907 standard
4.53373 0.910136 standard
4.5358 0.876185 standard
4.54132 0.741552 standard
4.00423 0.498308 standard
4.01137 0.51142 standard
4.01731 0.893394 standard
4.02444 0.915786 standard
4.02841 0.329422 standard
4.03123 0.754848 standard
4.03586 0.272628 standard
4.03837 0.745463 standard
4.04325 0.269839 standard
4.04571 0.765507 standard
4.04811 0.336447 standard
4.05087 0.790896 standard
4.05441 0.782814 standard
4.05935 1.00093 standard
4.06373 0.604209 standard
4.0673 0.550816 standard
4.07247 0.49593 standard
4.0778 0.0369139 standard
4.5179 0.732697 standard
4.52312 0.873563 standard
4.52499 0.905858 standard
4.52835 0.928844 standard
4.53013 0.928846 standard
4.53349 0.905885 standard
4.53535 0.873534 standard
4.54057 0.732695 standard
4.0064 0.496063 standard
4.01275 0.510859 standard
4.01796 0.857637 standard
4.0243 0.877827 standard
4.02781 0.300345 standard
4.03035 0.724329 standard
4.03449 0.239291 standard
4.03669 0.704456 standard
4.04699 0.727767 standard
4.04909 0.304119 standard
4.05155 0.758877 standard
4.05473 0.755294 standard
4.05906 1.00074 standard
4.06292 0.599676 standard
4.06623 0.546584 standard
4.0707 0.495805 standard
4.07524 0.0297037 standard
4.51917 0.70673 standard
4.52379 0.841289 standard
4.52547 0.873175 standard
4.52846 0.900734 standard
4.53001 0.900736 standard
4.533 0.873194 standard
4.53468 0.841268 standard
4.5393 0.706729 standard
4.00723 0.506001 standard
4.01328 0.521343 standard
4.01832 0.898522 standard
4.02423 0.887777 standard
4.02766 0.288722 standard
4.03002 0.727312 standard
4.0339 0.232389 standard
4.03597 0.705916 standard
4.04749 0.72869 standard
4.04954 0.294396 standard
4.05186 0.763432 standard
4.05482 0.761293 standard
4.05897 1.00047 standard
4.06264 0.610175 standard
4.06573 0.558226 standard
4.07 0.506881 standard
4.07423 0.0271032 standard
4.51971 0.712206 standard
4.52403 0.847644 standard
4.52562 0.877955 standard
4.52852 0.908745 standard
4.52996 0.911345 standard
4.53276 0.881934 standard
4.53434 0.848021 standard
4.53876 0.710846 standard
4.00802 0.522606 standard
4.01378 0.539336 standard
4.01849 0.903582 standard
4.02424 0.922378 standard
4.02962 0.740854 standard
4.03343 0.227461 standard
4.03537 0.716929 standard
4.04808 0.74256 standard
4.04987 0.298636 standard
4.05214 0.776218 standard
4.05503 0.773662 standard
4.05891 1.00006 standard
4.06243 0.627639 standard
4.06524 0.578521 standard
4.06942 0.524337 standard
4.07337 0.0251902 standard
4.52013 0.724617 standard
4.52435 0.867462 standard
4.52584 0.902 standard
4.52849 0.92749 standard
4.52989 0.924641 standard
4.53264 0.897978 standard
4.53413 0.866991 standard
4.53825 0.726067 standard
4.00943 0.51419 standard
4.01459 0.530286 standard
4.01902 0.894179 standard
4.02417 0.9104 standard
4.02707 0.261568 standard
4.02911 0.710174 standard
4.03427 0.686659 standard
4.04889 0.711716 standard
4.05256 0.744797 standard
4.05522 0.74521 standard
4.05868 1.00023 standard
4.06196 0.612331 standard
4.06453 0.568392 standard
4.06831 0.517081 standard
4.07178 0.0199232 standard
4.521 0.698607 standard
4.52472 0.828893 standard
4.52612 0.859803 standard
4.5286 0.89116 standard
4.52987 0.894262 standard
4.53225 0.864263 standard
4.53366 0.829315 standard
4.53747 0.697042 standard
4.01151 0.5366 standard
4.01587 0.554703 standard
4.01957 0.889973 standard
4.02393 0.906304 standard
4.02635 0.24943 standard
4.02812 0.71 standard
4.03249 0.685013 standard
4.05017 0.707721 standard
4.05159 0.255472 standard
4.05334 0.746273 standard
4.05552 0.75058 standard
4.05851 1.00017 standard
4.06126 0.635581 standard
4.06345 0.592028 standard
4.06663 0.541704 standard
4.06941 0.0222861 standard
4.52228 0.700894 standard
4.52539 0.82643 standard
4.52661 0.857826 standard
4.52871 0.89663 standard
4.52977 0.900277 standard
4.53176 0.863201 standard
4.53299 0.82688 standard
4.5362 0.699015 standard
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