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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Mesaconic-acid

Simulation outputs:

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00772
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Note 1 None

Sample description:

Compound Type Concentration
Mesaconic 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 13
10 1.922 -14.9 -14.9 1.365
11 0 1.922 -14.9 1.365
12 0 0 1.922 1.365
13 0 0 0 6.465

Spectra

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

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PPM Amplitude Peak Type
1.00126 standard
1.00126 standard
0.11232 standard
0.261686 standard
0.261315 standard
0.112277 standard
1.0 standard
1.0 standard
0.110684 standard
0.261022 standard
0.261046 standard
0.110803 standard
0.999961 standard
1.0 standard
0.110434 standard
0.258887 standard
0.260214 standard
0.110585 standard
0.998707 standard
1.00001 standard
0.110422 standard
0.26021 standard
0.255541 standard
0.109797 standard
0.999889 standard
1.0 standard
0.110699 standard
0.26102 standard
0.26106 standard
0.110703 standard
1.0 standard
0.999932 standard
0.110837 standard
0.260838 standard
0.260931 standard
0.1107 standard
0.99973 standard
1.0 standard
0.110439 standard
0.260954 standard
0.260938 standard
0.110742 standard
0.995701 standard
1.00034 standard
0.110694 standard
0.261267 standard
0.261267 standard
0.110694 standard
1.00119 standard
1.00119 standard
0.109631 standard
0.261057 standard
0.261078 standard
0.109634 standard
1.00126 standard
1.00126 standard
0.112018 standard
0.259562 standard
0.261476 standard
0.112242 standard
1.00136 standard
1.00136 standard
0.110416 standard
0.258607 standard
0.261713 standard
0.113502 standard
1.00127 standard
0.998599 standard
0.113358 standard
0.261961 standard
0.261195 standard
0.110089 standard
1.00154 standard
1.00154 standard
0.11183 standard
0.261378 standard
0.260949 standard
0.108526 standard
1.00112 standard
1.00112 standard
0.112185 standard
0.26156 standard
0.26156 standard
0.112185 standard
1.00113 standard
1.00113 standard
0.112463 standard
0.260329 standard
0.261543 standard
0.112606 standard
1.00168 standard
1.00168 standard
0.108239 standard
0.260857 standard
0.26088 standard
0.108242 standard
1.00131 standard
1.00064 standard
0.109508 standard
0.257342 standard
0.260794 standard
0.109878 standard
1.00168 standard
1.00178 standard
0.107549 standard
0.258933 standard
0.256907 standard
0.107344 standard
1.00197 standard
1.00197 standard
0.107113 standard
0.258518 standard
0.256411 standard
0.106901 standard
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