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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Malic acid

Simulation outputs:

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01338
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
DL-Malic 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

10 11 12
10 2.354 -15.684 10.119
11 0 2.657 2.932
12 0 0 4.289

Spectra

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

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PPM Amplitude Peak Type
2.33196 0.813447 standard
2.34873 0.820783 standard
2.35805 0.970997 standard
2.37491 0.965257 standard
2.64242 0.996353 standard
2.64737 1.00005 standard
2.66861 0.844371 standard
2.67345 0.840523 standard
4.27771 0.923219 standard
4.28255 0.927339 standard
4.29457 0.927337 standard
4.29941 0.923219 standard
1.94208 0.108017 standard
2.16455 0.0772151 standard
2.33297 0.655594 standard
2.50725 0.774559 standard
2.55531 1.0 standard
2.60917 0.933173 standard
2.89761 0.138823 standard
3.00023 0.0557845 standard
3.79283 0.0160351 standard
4.13511 0.51438 standard
4.23781 0.45734 standard
4.35745 0.404691 standard
4.46015 0.366313 standard
2.09303 0.190367 standard
2.24869 0.1655 standard
2.35399 0.743931 standard
2.50987 1.00001 standard
2.54452 0.856196 standard
2.60617 0.938345 standard
2.80579 0.217739 standard
2.8672 0.143929 standard
4.18401 0.578967 standard
4.24543 0.539812 standard
4.33961 0.492483 standard
4.40114 0.461156 standard
2.16484 0.278007 standard
2.28487 0.264739 standard
2.36073 0.828045 standard
2.48075 1.0 standard
2.56687 0.880244 standard
2.60985 0.994267 standard
2.76285 0.308674 standard
2.80573 0.245098 standard
4.2093 0.656814 standard
4.25228 0.62852 standard
4.3293 0.581883 standard
4.37228 0.553676 standard
2.18805 0.314361 standard
2.29568 0.307057 standard
2.36221 0.847378 standard
2.46983 0.995949 standard
2.57491 0.89607 standard
2.61213 1.00002 standard
2.74906 0.345753 standard
2.78629 0.28181 standard
4.21793 0.668515 standard
4.25516 0.655594 standard
4.32553 0.610727 standard
4.36276 0.584203 standard
2.2063 0.344646 standard
2.30391 0.344556 standard
2.36311 0.859357 standard
2.46061 0.992647 standard
2.58165 0.919294 standard
2.61451 1.00002 standard
2.73845 0.378693 standard
2.77122 0.32128 standard
4.22477 0.686915 standard
4.25764 0.676683 standard
4.32236 0.633952 standard
4.35513 0.620139 standard
2.28445 0.567997 standard
2.33455 0.590215 standard
2.36281 0.930267 standard
2.4129 0.990228 standard
2.61556 0.97743 standard
2.63069 1.00004 standard
2.69401 0.605232 standard
2.70915 0.582351 standard
4.2563 0.814933 standard
4.27143 0.814565 standard
4.30638 0.773914 standard
4.32152 0.773831 standard
2.30865 0.687467 standard
2.34228 0.687471 standard
2.36092 0.962679 standard
2.39455 0.96567 standard
2.62854 0.989367 standard
2.63843 1.00005 standard
2.68081 0.712625 standard
2.6907 0.701621 standard
4.267 0.852851 standard
4.27689 0.856831 standard
4.30053 0.856813 standard
4.31042 0.852852 standard
2.32046 0.746715 standard
2.34565 0.750835 standard
2.35963 0.966347 standard
2.38483 0.964553 standard
2.63538 0.993328 standard
2.6427 1.00005 standard
2.67456 0.774031 standard
2.68198 0.767037 standard
4.27236 0.886042 standard
4.27967 0.890073 standard
4.29755 0.889235 standard
4.30497 0.885167 standard
2.3274 0.786255 standard
2.34754 0.792398 standard
2.35874 0.969592 standard
2.37888 0.965349 standard
2.63955 0.995247 standard
2.64548 1.00005 standard
2.67089 0.815013 standard
2.67682 0.810001 standard
4.27553 0.907184 standard
4.28146 0.91137 standard
4.29576 0.912435 standard
4.30159 0.908313 standard
2.33186 0.81336 standard
2.34873 0.820712 standard
2.35805 0.970977 standard
2.37491 0.965241 standard
2.64242 0.996352 standard
2.64737 1.00005 standard
2.66861 0.84434 standard
2.67345 0.840491 standard
4.27771 0.923204 standard
4.28255 0.927326 standard
4.29457 0.927324 standard
4.29941 0.923204 standard
2.33514 0.83217 standard
2.34962 0.840395 standard
2.35755 0.970636 standard
2.37193 0.963854 standard
2.64451 0.997067 standard
2.64866 1.00006 standard
2.66692 0.86385 standard
2.67107 0.860711 standard
4.27919 0.931026 standard
4.28345 0.935324 standard
4.29368 0.936858 standard
4.29783 0.932648 standard
2.33643 0.841529 standard
2.34992 0.849923 standard
2.35735 0.972248 standard
2.37084 0.965175 standard
2.6453 0.997277 standard
2.64925 1.00005 standard
2.66623 0.872295 standard
2.67018 0.869379 standard
4.27989 0.938692 standard
4.28375 0.942853 standard
4.29338 0.942852 standard
4.29723 0.938692 standard
2.33752 0.847891 standard
2.35021 0.856602 standard
2.35715 0.971695 standard
2.36975 0.964264 standard
2.64609 0.997496 standard
2.64975 1.00006 standard
2.66563 0.878113 standard
2.66939 0.875388 standard
4.28038 0.940768 standard
4.28404 0.944957 standard
4.29308 0.944955 standard
4.29674 0.940768 standard
2.3394 0.8603 standard
2.35061 0.86907 standard
2.35686 0.972147 standard
2.36807 0.964471 standard
2.64728 0.99781 standard
2.65054 1.00005 standard
2.66474 0.892342 standard
2.668 0.889979 standard
4.28128 0.947263 standard
4.28454 0.951501 standard
4.29258 0.953612 standard
4.29575 0.949484 standard
2.34019 0.866885 standard
2.35081 0.876028 standard
2.35666 0.974067 standard
2.36737 0.965959 standard
2.64778 0.99789 standard
2.65094 1.00005 standard
2.66434 0.899717 standard
2.66741 0.897478 standard
4.28167 0.952174 standard
4.28474 0.956456 standard
4.29229 0.954363 standard
4.29545 0.949964 standard
2.34089 0.870741 standard
2.35101 0.880021 standard
2.35656 0.973366 standard
2.36668 0.965102 standard
2.64827 0.998008 standard
2.65124 1.00005 standard
2.66394 0.902553 standard
2.66691 0.9004 standard
4.28207 0.954942 standard
4.28494 0.959231 standard
4.29209 0.95693 standard
4.29505 0.952515 standard
2.34208 0.878261 standard
2.3513 0.88768 standard
2.35636 0.972886 standard
2.36559 0.964391 standard
2.64907 0.998199 standard
2.65173 1.00006 standard
2.66335 0.910994 standard
2.66602 0.909039 standard
4.28257 0.956816 standard
4.28523 0.96111 standard
4.29179 0.961109 standard
4.29446 0.956816 standard
2.34396 0.891441 standard
2.3517 0.901162 standard
2.35596 0.973756 standard
2.3638 0.964785 standard
2.65035 0.998408 standard
2.65263 1.00005 standard
2.66246 0.927182 standard
2.66463 0.925499 standard
4.28356 0.966771 standard
4.28573 0.970961 standard
4.29129 0.967857 standard
4.29357 0.963504 standard
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