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)

Cis-3-chloroacrylic-acid

Simulation outputs:

InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1- Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02024
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-
Note 1 None

Sample description:

Compound Type Concentration
cis-3-chloroacrylic 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

7 8
7 6.303 7.659
8 0 6.375

Spectra

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

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PPM Amplitude Peak Type
0.605029 standard
1.0 standard
1.0 standard
0.605029 standard
2.125e-06 standard
0.0351841 standard
1.0 standard
0.0352011 standard
1.125e-06 standard
0.066645 standard
1.0 standard
0.066645 standard
1.125e-06 standard
0.11611 standard
0.999999 standard
1.0 standard
0.116153 standard
1.125e-06 standard
0.141735 standard
1.0 standard
1.0 standard
0.141735 standard
1.125e-06 standard
0.167052 standard
1.00001 standard
1.00001 standard
0.167052 standard
0.377935 standard
1.0 standard
1.0 standard
0.377935 standard
0.514774 standard
1.0 standard
0.99994 standard
0.514643 standard
0.60494 standard
1.0 standard
1.0 standard
0.60494 standard
0.667566 standard
0.999865 standard
1.0 standard
0.667778 standard
0.713596 standard
1.0 standard
1.0 standard
0.713596 standard
0.748592 standard
1.0 standard
1.0 standard
0.748592 standard
0.763028 standard
1.0 standard
1.0 standard
0.763028 standard
0.776028 standard
1.0 standard
1.0 standard
0.776028 standard
0.797747 standard
0.9997 standard
1.0 standard
0.79813 standard
0.807148 standard
0.999685 standard
1.0 standard
0.807545 standard
0.816179 standard
1.0 standard
0.999666 standard
0.815761 standard
0.831336 standard
1.0 standard
1.0 standard
0.831336 standard
0.855121 standard
1.0 standard
1.0 standard
0.855121 standard
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