Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Alpha-ketoglutaric-acid

Simulation outputs:

InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01795
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
pKa 2.47
pKa 4.68
Note 1 11?12

Sample description:

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

Spin System Matrix

13 14 11 12
13 2.997 -12.4 8.066 10.197
14 0 2.997 4.739 4.18
11 0 0 2.428 -12.4
12 0 0 0 2.428

Spectra

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

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PPM Amplitude Peak Type
2.41081 0.551003 standard
2.42765 0.913797 standard
2.44465 0.613676 standard
2.94887 0.0216593 standard
2.98042 0.572391 standard
2.99751 1.00001 standard
3.01405 0.468826 standard
3.04625 0.0176736 standard
2.21006 0.218723 standard
2.27049 0.285768 standard
2.40089 0.673637 standard
2.56024 0.94673 standard
2.6692 0.220305 standard
2.8675 1.0 standard
3.01138 0.776765 standard
3.14392 0.2961 standard
3.22479 0.197049 standard
2.31659 0.378183 standard
2.40855 0.956756 standard
2.5249 0.898597 standard
2.70143 0.076636 standard
2.90049 1.0 standard
3.00975 0.96656 standard
3.09989 0.358454 standard
3.13774 0.291589 standard
2.34049 0.416131 standard
2.41671 0.977913 standard
2.50426 0.796141 standard
2.76932 0.0438481 standard
2.92087 0.867576 standard
3.00679 1.0 standard
3.07602 0.36541 standard
3.09722 0.321777 standard
3.25157 0.0167111 standard
2.34933 0.428699 standard
2.41917 0.96102 standard
2.49677 0.757084 standard
2.79278 0.037854 standard
2.9284 0.812568 standard
3.00525 1.0 standard
3.06786 0.366162 standard
3.08418 0.330547 standard
3.22241 0.0165671 standard
2.35704 0.44 standard
2.42098 0.948951 standard
2.49051 0.729973 standard
2.81197 0.0340624 standard
2.93455 0.772949 standard
3.00397 1.0 standard
3.06133 0.369112 standard
3.07358 0.340016 standard
3.1993 0.0164442 standard
2.39309 0.512544 standard
2.42647 0.924906 standard
2.46068 0.650456 standard
2.90177 0.0240901 standard
2.96435 0.63452 standard
2.99902 1.00001 standard
3.03064 0.421539 standard
3.09647 0.0170771 standard
2.40493 0.53517 standard
2.42735 0.917709 standard
2.45009 0.625093 standard
2.93298 0.0220415 standard
2.97499 0.590456 standard
2.99791 1.0 standard
3.0197 0.448128 standard
3.06292 0.017608 standard
2.41081 0.550977 standard
2.42765 0.913823 standard
2.44465 0.613664 standard
2.94876 0.0216096 standard
2.98042 0.572401 standard
2.99751 1.00001 standard
3.01405 0.46885 standard
3.04625 0.0176786 standard
2.41427 0.55883 standard
2.42778 0.914866 standard
2.44138 0.605196 standard
2.95833 0.0214271 standard
2.98368 0.556456 standard
2.99733 1.00006 standard
3.01062 0.484561 standard
3.0363 0.0176792 standard
2.41655 0.567785 standard
2.42784 0.910507 standard
2.43916 0.598678 standard
2.96475 0.021067 standard
2.98585 0.550497 standard
2.99724 1.00016 standard
3.00832 0.484895 standard
3.02971 0.0179356 standard
2.41823 0.572489 standard
2.4279 0.917362 standard
2.43762 0.597809 standard
2.96929 0.020796 standard
2.98743 0.551052 standard
2.9972 1.00002 standard
3.00671 0.494344 standard
3.02499 0.0187357 standard
2.41887 0.573666 standard
2.4279 0.912091 standard
2.43693 0.593368 standard
2.97117 0.0200674 standard
2.98812 0.54228 standard
2.99719 1.00004 standard
3.00608 0.494422 standard
3.02312 0.0187453 standard
2.41946 0.575363 standard
2.42791 0.915498 standard
2.43644 0.593395 standard
2.97275 0.0200774 standard
2.98862 0.536614 standard
2.99715 1.00039 standard
3.00544 0.49859 standard
3.02155 0.018705 standard
2.4204 0.578385 standard
2.42796 0.912608 standard
2.43545 0.591647 standard
2.97541 0.0198908 standard
2.98957 0.529909 standard
2.9971 1.00001 standard
3.00451 0.499321 standard
3.0188 0.0193401 standard
2.4208 0.577052 standard
2.42795 0.907656 standard
2.4351 0.587373 standard
2.97661 0.0192716 standard
2.98997 0.518129 standard
2.9971 1.00002 standard
3.00418 0.505259 standard
3.01761 0.0193943 standard
2.4212 0.583332 standard
2.42796 0.909207 standard
2.43475 0.591731 standard
2.97759 0.0194212 standard
2.99031 0.529375 standard
2.9971 1.0 standard
3.00378 0.504695 standard
3.01663 0.0194919 standard
2.42179 0.576634 standard
2.42796 0.91126 standard
2.43416 0.584156 standard
2.97936 0.019193 standard
2.99095 0.526862 standard
2.9971 1.00003 standard
3.00315 0.500431 standard
3.01485 0.0192324 standard
2.42278 0.578805 standard
2.42797 0.910006 standard
2.43322 0.580003 standard
2.98202 0.0190532 standard
2.99188 0.52463 standard
2.9971 1.00006 standard
3.0022 0.493158 standard
3.01209 0.0192114 standard
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