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)

L-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-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01120
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-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
(S)-Malate 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 2.657 -15.169 3.097
11 0 2.355 9.944
12 0 0 4.287

Spectra

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

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PPM Amplitude Peak Type
2.32205 0.720503 standard
2.34676 0.745184 standard
2.35992 0.939499 standard
2.38473 0.921488 standard
2.63584 0.992619 standard
2.64354 1.00015 standard
2.67372 0.783566 standard
2.68142 0.775256 standard
4.27113 0.8931 standard
4.27883 0.905282 standard
4.29591 0.905273 standard
4.30361 0.8931 standard
1.95527 0.099827 standard
2.17702 0.086447 standard
2.33349 0.577734 standard
2.5116 0.806357 standard
2.55359 1.0 standard
2.60956 0.887311 standard
2.88541 0.127842 standard
2.98867 0.061714 standard
3.80334 0.0149281 standard
4.13409 0.457306 standard
4.2378 0.415674 standard
4.35455 0.372081 standard
4.45831 0.329561 standard
2.1016 0.185045 standard
2.25597 0.179199 standard
2.35411 0.697944 standard
2.50908 1.0 standard
2.54446 0.902047 standard
2.60819 0.90345 standard
2.79814 0.219296 standard
2.86055 0.154129 standard
4.18305 0.558209 standard
4.24557 0.531422 standard
4.33694 0.485962 standard
4.39947 0.448405 standard
2.17121 0.281053 standard
2.28991 0.288362 standard
2.36063 0.814202 standard
2.47918 0.981624 standard
2.56797 0.903801 standard
2.61184 1.0 standard
2.75733 0.323992 standard
2.80128 0.266021 standard
4.20832 0.668656 standard
4.25232 0.650409 standard
4.32675 0.603399 standard
4.37066 0.567466 standard
2.19372 0.31483 standard
2.30009 0.32821 standard
2.36211 0.828172 standard
2.46835 0.965996 standard
2.57601 0.909901 standard
2.61414 1.0 standard
2.74434 0.359728 standard
2.78246 0.301304 standard
4.21694 0.677677 standard
4.2551 0.67428 standard
4.32298 0.629453 standard
4.36125 0.595564 standard
2.21137 0.343658 standard
2.3077 0.364078 standard
2.363 0.838712 standard
2.45922 0.958707 standard
2.58274 0.930152 standard
2.61643 1.0 standard
2.73422 0.392808 standard
2.76791 0.340462 standard
4.22377 0.696413 standard
4.25749 0.695305 standard
4.31991 0.653229 standard
4.35364 0.631795 standard
2.28704 0.55432 standard
2.33637 0.596151 standard
2.36289 0.904663 standard
2.4122 0.947101 standard
2.61636 0.979647 standard
2.63207 1.00002 standard
2.69223 0.618698 standard
2.70784 0.597 standard
4.25523 0.824757 standard
4.27084 0.83235 standard
4.30439 0.792242 standard
4.32011 0.783801 standard
2.31054 0.665416 standard
2.34359 0.68664 standard
2.36111 0.935309 standard
2.39415 0.922779 standard
2.62912 0.989359 standard
2.63945 1.00001 standard
2.6797 0.724132 standard
2.68993 0.712506 standard
4.26579 0.86086 standard
4.27614 0.872785 standard
4.29881 0.873977 standard
4.30905 0.862168 standard
2.32195 0.720331 standard
2.34676 0.745053 standard
2.35992 0.939449 standard
2.38473 0.921442 standard
2.63584 0.992614 standard
2.64354 1.00015 standard
2.67372 0.783507 standard
2.68142 0.775191 standard
4.27113 0.89307 standard
4.27883 0.905258 standard
4.29591 0.90525 standard
4.30361 0.89307 standard
2.32869 0.756059 standard
2.34854 0.782805 standard
2.35903 0.942224 standard
2.37887 0.921008 standard
2.63999 0.994444 standard
2.64613 1.00045 standard
2.67034 0.822647 standard
2.67648 0.816013 standard
4.27439 0.913825 standard
4.28053 0.926242 standard
4.29421 0.926238 standard
4.30036 0.913825 standard
2.33315 0.782261 standard
2.34973 0.810305 standard
2.35844 0.945572 standard
2.37501 0.922247 standard
2.64276 0.995392 standard
2.64793 1.00061 standard
2.66805 0.84993 standard
2.67322 0.844175 standard
4.27656 0.930802 standard
4.28163 0.943178 standard
4.29312 0.943176 standard
4.29818 0.930801 standard
2.33623 0.799521 standard
2.35042 0.827696 standard
2.35794 0.944926 standard
2.37213 0.920774 standard
2.64484 0.995953 standard
2.64922 1.00064 standard
2.66646 0.869937 standard
2.67084 0.864786 standard
4.27804 0.938414 standard
4.28243 0.951115 standard
4.29222 0.951114 standard
4.2966 0.938414 standard
2.33752 0.807018 standard
2.35082 0.83627 standard
2.35774 0.946197 standard
2.37094 0.920889 standard
2.64563 0.99616 standard
2.64972 1.00064 standard
2.66586 0.878055 standard
2.66995 0.873142 standard
4.27863 0.942565 standard
4.28273 0.955153 standard
4.29192 0.955152 standard
4.29601 0.942565 standard
2.33861 0.81253 standard
2.35101 0.841536 standard
2.35755 0.944832 standard
2.36995 0.919422 standard
2.64642 0.996373 standard
2.65022 1.00068 standard
2.66536 0.885264 standard
2.66916 0.880559 standard
4.27923 0.946441 standard
4.28303 0.959092 standard
4.29162 0.959091 standard
4.29542 0.946441 standard
2.34039 0.821095 standard
2.35151 0.851062 standard
2.35725 0.943269 standard
2.36826 0.916675 standard
2.64761 0.996772 standard
2.65091 1.00075 standard
2.66447 0.897417 standard
2.66777 0.893089 standard
4.28011 0.948421 standard
4.28353 0.961343 standard
4.29112 0.961342 standard
4.29453 0.948421 standard
2.34119 0.829072 standard
2.35161 0.858038 standard
2.35715 0.946003 standard
2.36757 0.920049 standard
2.6481 0.996653 standard
2.65131 1.00066 standard
2.66407 0.902512 standard
2.66728 0.898162 standard
4.28051 0.955355 standard
4.28373 0.968334 standard
4.29092 0.968333 standard
4.29413 0.955355 standard
2.34188 0.835871 standard
2.35181 0.865257 standard
2.35705 0.949273 standard
2.36697 0.922787 standard
2.64849 0.996565 standard
2.65161 1.00059 standard
2.66367 0.907129 standard
2.66679 0.902767 standard
4.28081 0.962273 standard
4.28383 0.974908 standard
4.29072 0.97035 standard
4.29384 0.957353 standard
2.34307 0.838508 standard
2.3521 0.868111 standard
2.35685 0.944373 standard
2.36588 0.917421 standard
2.64939 0.996986 standard
2.65211 1.00073 standard
2.66317 0.915337 standard
2.6659 0.911304 standard
4.2814 0.956585 standard
4.28423 0.969803 standard
4.29042 0.969803 standard
4.29325 0.956585 standard
2.34486 0.851912 standard
2.3525 0.882735 standard
2.35646 0.947772 standard
2.3641 0.919284 standard
2.65057 0.997067 standard
2.65291 1.00068 standard
2.66227 0.927928 standard
2.66461 0.924061 standard
4.28229 0.968368 standard
4.28462 0.981266 standard
4.28992 0.981265 standard
4.29226 0.968368 standard
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