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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

P-Anisic-acid

Simulation outputs:

InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00993
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Note 1 17,18?15,16

Sample description:

Compound Type Concentration
p-Anisic_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

12 13 14 17 15 16 18
12 3.862 -11.5 -11.5 0 0 0 0
13 0 3.862 -11.5 0 0 0 0
14 0 0 3.862 0 0 0 0
17 0 0 0 7.009 8.565 0 0
15 0 0 0 0 7.857 0 0
16 0 0 0 0 0 7.857 8.565
18 0 0 0 0 0 0 7.009

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.337944 standard
0.341978 standard
0.342552 standard
0.338308 standard
2.125e-06 standard
1.0 standard
0.261013 standard
0.42132 standard
0.421189 standard
0.260629 standard
1.125e-06 standard
1.0 standard
0.285053 standard
0.393648 standard
0.393818 standard
0.286242 standard
1.0 standard
0.297177 standard
0.380333 standard
0.379853 standard
0.298887 standard
1.0 standard
0.303763 standard
0.376441 standard
0.377006 standard
0.304438 standard
1.0 standard
0.307588 standard
0.372218 standard
0.372717 standard
0.307628 standard
1.0 standard
0.323387 standard
0.355239 standard
0.355841 standard
0.32453 standard
1.0 standard
0.332845 standard
0.34616 standard
0.346694 standard
0.333178 standard
1.0 standard
0.336293 standard
0.342546 standard
0.342693 standard
0.336592 standard
1.0 standard
0.338164 standard
0.342259 standard
0.342617 standard
0.337917 standard
1.0 standard
0.339278 standard
0.339214 standard
0.340367 standard
0.340001 standard
1.0 standard
0.339629 standard
0.339109 standard
0.339687 standard
0.339318 standard
1.0 standard
0.340081 standard
0.339491 standard
0.340258 standard
0.340421 standard
1.0 standard
0.339844 standard
0.339063 standard
0.339578 standard
0.339866 standard
1.0 standard
0.339249 standard
0.338289 standard
0.340217 standard
0.340082 standard
1.0 standard
0.339261 standard
0.339714 standard
0.339192 standard
0.340179 standard
1.0 standard
0.33906 standard
0.339203 standard
0.339915 standard
0.339314 standard
1.0 standard
0.339622 standard
0.339916 standard
0.340272 standard
0.339817 standard
1.0 standard
0.340434 standard
0.339331 standard
0.339256 standard
0.33978 standard
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