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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-threo-isocitric-acid

Simulation outputs:

InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00676
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17
14 2.495 -15.359 7.973 0
15 0 2.409 7.146 0
16 0 0 2.959 4.701
17 0 0 0 3.97

Spectra

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

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PPM Amplitude Peak Type
2.37693 0.282234 standard
2.39497 0.321448 standard
2.4153 0.670834 standard
2.43331 0.705624 standard
2.47005 0.66159 standard
2.48976 0.70813 standard
2.50837 0.29782 standard
2.52813 0.30746 standard
2.93467 0.295685 standard
2.94697 0.3927 standard
2.95325 0.546928 standard
2.96518 0.537878 standard
2.97103 0.359735 standard
2.98386 0.257945 standard
3.96406 1.00001 standard
3.97569 1.00001 standard
2.36948 0.407831 standard
2.52485 1.0 standard
2.7658 0.213031 standard
2.86722 0.303634 standard
3.01977 0.180534 standard
3.06282 0.158842 standard
3.22702 0.080497 standard
3.92135 0.451044 standard
4.02651 0.368843 standard
2.11807 0.0168601 standard
2.39368 0.489513 standard
2.50588 1.0 standard
2.81281 0.198961 standard
2.88964 0.239045 standard
2.91939 0.20965 standard
3.00802 0.212155 standard
3.13413 0.0919602 standard
3.93401 0.47939 standard
4.00853 0.421445 standard
2.199 0.0277771 standard
2.30097 0.0629913 standard
2.39287 0.566928 standard
2.41125 0.594096 standard
2.49401 1.0 standard
2.69171 0.055514 standard
2.84542 0.208791 standard
2.90425 0.262686 standard
2.93594 0.272373 standard
2.99569 0.283516 standard
3.08872 0.117729 standard
3.94226 0.571694 standard
3.99905 0.518815 standard
2.22568 0.0366903 standard
2.31469 0.076709 standard
2.39722 0.629771 standard
2.41812 0.663915 standard
2.48779 1.0 standard
2.66822 0.065713 standard
2.85697 0.229477 standard
2.90957 0.291428 standard
2.93841 0.323178 standard
2.991 0.333898 standard
3.07375 0.137674 standard
3.94511 0.65086 standard
3.99582 0.597031 standard
2.24684 0.047517 standard
2.32583 0.092439 standard
2.40085 0.690591 standard
2.42379 0.733598 standard
2.47943 1.0 standard
2.49363 0.977369 standard
2.57194 0.0733801 standard
2.64951 0.0790176 standard
2.86643 0.25197 standard
2.91392 0.322022 standard
2.94012 0.375302 standard
2.98735 0.385777 standard
3.06183 0.158922 standard
3.94749 0.734358 standard
3.99321 0.679464 standard
2.33728 0.0999082 standard
2.37451 0.134319 standard
2.41394 0.495554 standard
2.45126 1.00001 standard
2.48984 0.555468 standard
2.52795 0.113448 standard
2.56651 0.124193 standard
2.9111 0.196162 standard
2.93537 0.259111 standard
2.9483 0.351083 standard
2.97202 0.352314 standard
3.00939 0.155357 standard
3.95844 0.640876 standard
3.9815 0.617895 standard
2.36435 0.231715 standard
2.38866 0.277344 standard
2.41551 0.714864 standard
2.43978 0.787011 standard
2.46327 0.728641 standard
2.4893 0.769032 standard
2.51437 0.248998 standard
2.54041 0.263141 standard
2.92668 0.302077 standard
2.94309 0.39756 standard
2.95153 0.552856 standard
2.96735 0.545276 standard
2.97542 0.349993 standard
2.99233 0.252229 standard
3.96221 1.00001 standard
3.97762 0.999932 standard
2.37693 0.282179 standard
2.39497 0.321408 standard
2.4153 0.670872 standard
2.43331 0.705675 standard
2.47005 0.661625 standard
2.48976 0.708178 standard
2.50837 0.297778 standard
2.52813 0.307409 standard
2.93467 0.295708 standard
2.94697 0.392774 standard
2.95325 0.546978 standard
2.96518 0.537924 standard
2.97102 0.359809 standard
2.98386 0.257955 standard
3.96406 1.00001 standard
3.97569 1.00001 standard
2.38406 0.316531 standard
2.39853 0.344198 standard
2.4148 0.640187 standard
2.42914 0.662272 standard
2.47451 0.627362 standard
2.49026 0.668817 standard
2.50511 0.331569 standard
2.52099 0.337379 standard
2.9394 0.290933 standard
2.9493 0.387219 standard
2.95436 0.538463 standard
2.96387 0.529963 standard
2.96869 0.361268 standard
2.97883 0.261199 standard
3.96523 1.0001 standard
3.97452 1.00006 standard
2.38872 0.341937 standard
2.40061 0.366661 standard
2.4143 0.61843 standard
2.42617 0.633634 standard
2.47758 0.604186 standard
2.49076 0.641313 standard
2.50314 0.356048 standard
2.51633 0.359211 standard
2.94265 0.288476 standard
2.95092 0.386476 standard
2.95507 0.537355 standard
2.96303 0.532667 standard
2.96708 0.36286 standard
2.97548 0.263579 standard
3.96602 1.00027 standard
3.97374 1.00024 standard
2.39189 0.368197 standard
2.40209 0.384193 standard
2.4138 0.60237 standard
2.42399 0.603653 standard
2.47986 0.589066 standard
2.49115 0.621923 standard
2.50175 0.374666 standard
2.51316 0.376513 standard
2.94492 0.281821 standard
2.95205 0.379631 standard
2.95563 0.533592 standard
2.96238 0.531224 standard
2.96594 0.367753 standard
2.97312 0.269641 standard
3.9665 1.00051 standard
3.97315 1.00049 standard
2.39318 0.375225 standard
2.40269 0.39098 standard
2.4136 0.600279 standard
2.4231 0.595618 standard
2.48085 0.58163 standard
2.49135 0.613281 standard
2.50126 0.381841 standard
2.51187 0.382745 standard
2.94591 0.281869 standard
2.95256 0.38294 standard
2.95578 0.535648 standard
2.96217 0.530832 standard
2.96545 0.370577 standard
2.97213 0.270412 standard
3.9668 1.00051 standard
3.97295 1.00053 standard
2.39427 0.381597 standard
2.40318 0.397251 standard
2.4134 0.598717 standard
2.42231 0.588954 standard
2.48165 0.575223 standard
2.49155 0.606056 standard
2.50087 0.396414 standard
2.51078 0.388789 standard
2.9467 0.281788 standard
2.95293 0.383475 standard
2.95598 0.540249 standard
2.96193 0.537872 standard
2.96496 0.372573 standard
2.97134 0.270077 standard
3.96699 1.00048 standard
3.97276 1.00054 standard
2.39605 0.391801 standard
2.40397 0.407507 standard
2.4131 0.587532 standard
2.42102 0.576642 standard
2.48303 0.574493 standard
2.49185 0.59454 standard
2.50007 0.407171 standard
2.5089 0.390655 standard
2.94808 0.2767 standard
2.95356 0.375418 standard
2.95635 0.537323 standard
2.96158 0.536888 standard
2.96438 0.374229 standard
2.96996 0.275449 standard
3.96729 1.00053 standard
3.97242 0.99966 standard
2.39674 0.396739 standard
2.40427 0.412228 standard
2.4129 0.583173 standard
2.42042 0.572248 standard
2.48363 0.569499 standard
2.49205 0.580225 standard
2.49978 0.411769 standard
2.50821 0.395208 standard
2.94857 0.275773 standard
2.95385 0.375706 standard
2.95645 0.52839 standard
2.96149 0.528391 standard
2.96409 0.375707 standard
2.96937 0.275772 standard
3.96738 1.00052 standard
3.97227 1.00052 standard
2.39744 0.401676 standard
2.40457 0.416799 standard
2.4128 0.57977 standard
2.41993 0.568934 standard
2.48422 0.566277 standard
2.49215 0.576984 standard
2.49958 0.416225 standard
2.50751 0.400125 standard
2.94916 0.276891 standard
2.95412 0.376027 standard
2.9566 0.53432 standard
2.96134 0.534321 standard
2.96382 0.376028 standard
2.96878 0.27689 standard
3.96748 1.00049 standard
3.97217 1.00049 standard
2.39853 0.408003 standard
2.40506 0.422871 standard
2.41251 0.570956 standard
2.41904 0.560013 standard
2.48511 0.557401 standard
2.49235 0.568639 standard
2.49908 0.422484 standard
2.50632 0.406344 standard
2.95005 0.276325 standard
2.95466 0.382006 standard
2.95675 0.536878 standard
2.96115 0.526655 standard
2.96332 0.378743 standard
2.96789 0.276064 standard
3.96777 1.00053 standard
3.97198 1.00053 standard
2.40031 0.418816 standard
2.40586 0.433261 standard
2.41211 0.558723 standard
2.41765 0.547625 standard
2.4866 0.544774 standard
2.49274 0.556942 standard
2.49839 0.433147 standard
2.50454 0.416776 standard
2.95133 0.274578 standard
2.95526 0.376672 standard
2.9571 0.534142 standard
2.96079 0.522175 standard
2.96271 0.373879 standard
2.96651 0.275995 standard
3.96807 1.00056 standard
3.97158 1.00056 standard
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