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)

Methylmalonic-acid

Simulation outputs:

InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.06749
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
pKa 3.07
pKa 5.76
Note 1 Assigned but
Note 2 Methine exchanged with Deuterium
Note 3 need new spectrum

Sample description:

Compound Type Concentration
Methylmalonic 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

9 10 11 12
9 1.224 -12.5 -12.5 6.8
10 0 1.224 -12.5 6.8
11 0 0 1.224 6.8
12 0 0 0 3.155

Spectra

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

Help

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PPM Amplitude Peak Type
1.00023 standard
1.00023 standard
0.0861535 standard
0.244247 standard
0.251147 standard
0.0862096 standard
0.815378 standard
1.0 standard
0.1082 standard
0.212498 standard
0.182839 standard
0.065288 standard
0.882561 standard
1.00001 standard
0.0993636 standard
0.226878 standard
0.205158 standard
0.0708556 standard
0.915326 standard
1.00001 standard
0.0955155 standard
0.235016 standard
0.21959 standard
0.0741169 standard
0.923161 standard
1.00001 standard
0.0943846 standard
0.238329 standard
0.222903 standard
0.0753116 standard
0.933526 standard
1.00002 standard
0.0933554 standard
0.240474 standard
0.227466 standard
0.0761956 standard
0.982107 standard
1.0 standard
0.0856996 standard
0.246444 standard
0.245457 standard
0.0857096 standard
0.995874 standard
1.00013 standard
0.0861555 standard
0.247124 standard
0.251307 standard
0.0861836 standard
0.999864 standard
1.00014 standard
0.0862075 standard
0.249821 standard
0.250843 standard
0.0862286 standard
1.00023 standard
1.00023 standard
0.0861985 standard
0.251238 standard
0.251246 standard
0.0862306 standard
0.998805 standard
1.0 standard
0.0861065 standard
0.250203 standard
0.250862 standard
0.0860945 standard
0.996648 standard
1.0 standard
0.0862455 standard
0.250944 standard
0.251191 standard
0.0862916 standard
1.00065 standard
0.999369 standard
0.0863466 standard
0.251286 standard
0.251247 standard
0.0863656 standard
1.0 standard
0.999997 standard
0.0861516 standard
0.2506 standard
0.251233 standard
0.0861015 standard
1.0 standard
1.0 standard
0.0861256 standard
0.250918 standard
0.251218 standard
0.0861276 standard
1.0 standard
0.998524 standard
0.0861226 standard
0.250663 standard
0.250992 standard
0.0861256 standard
0.999894 standard
1.0 standard
0.0860605 standard
0.251175 standard
0.250188 standard
0.0860926 standard
1.0 standard
1.0 standard
0.0860405 standard
0.251197 standard
0.251224 standard
0.0861436 standard
1.0 standard
0.994357 standard
0.0861256 standard
0.247526 standard
0.251138 standard
0.0860606 standard
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