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)

2-Furoic-acid

Simulation outputs:

InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00664
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Note 1 10?11

Sample description:

Compound Type Concentration
2-Furoic 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
9 6.544 3.481 2.08
10 0 6.992 0.953
11 0 0 7.587

Spectra

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

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PPM Amplitude Peak Type
0.640691 standard
0.764562 standard
0.764563 standard
0.640692 standard
0.854306 standard
0.854306 standard
1.00007 standard
1.00007 standard
2.3125e-05 standard
0.509993 standard
0.678652 standard
0.805333 standard
0.770574 standard
0.980375 standard
0.695789 standard
1.0 standard
0.969057 standard
1.0125e-05 standard
0.550076 standard
0.707062 standard
0.792211 standard
0.725083 standard
0.93763 standard
0.745338 standard
1.0 standard
0.97801 standard
6.125e-06 standard
0.571809 standard
0.72223 standard
0.787083 standard
0.704414 standard
0.915555 standard
0.774112 standard
1.0 standard
0.978266 standard
5.125e-06 standard
0.576559 standard
0.724231 standard
0.780909 standard
0.693459 standard
0.898699 standard
0.777118 standard
1.0 standard
0.979999 standard
4.125e-06 standard
0.591657 standard
0.722834 standard
0.788367 standard
0.689275 standard
0.897563 standard
0.787111 standard
1.00001 standard
0.992477 standard
1.125e-06 standard
0.616484 standard
0.741965 standard
0.774849 standard
0.660152 standard
0.875982 standard
0.820258 standard
0.995918 standard
1.0 standard
0.626439 standard
0.752372 standard
0.774283 standard
0.65567 standard
0.869852 standard
0.832501 standard
1.00001 standard
1.00001 standard
0.645483 standard
0.763717 standard
0.763718 standard
0.645485 standard
0.856827 standard
0.856826 standard
1.00008 standard
1.00008 standard
0.640753 standard
0.764589 standard
0.76459 standard
0.640754 standard
0.854326 standard
0.854326 standard
1.00007 standard
1.00007 standard
0.641532 standard
0.768669 standard
0.76867 standard
0.641533 standard
0.852299 standard
0.852299 standard
1.00001 standard
1.00001 standard
0.638284 standard
0.761718 standard
0.761718 standard
0.638285 standard
0.841278 standard
0.841278 standard
1.00028 standard
1.00028 standard
0.641175 standard
0.761453 standard
0.761454 standard
0.641175 standard
0.84629 standard
0.84629 standard
1.00002 standard
1.00002 standard
0.64716 standard
0.781581 standard
0.784368 standard
0.653196 standard
0.863847 standard
0.863847 standard
1.00037 standard
1.00037 standard
0.632358 standard
0.764476 standard
0.764477 standard
0.632358 standard
0.835267 standard
0.835267 standard
1.00074 standard
0.980313 standard
0.642588 standard
0.762839 standard
0.762839 standard
0.642588 standard
0.85569 standard
0.85569 standard
0.981255 standard
1.0001 standard
0.642402 standard
0.766446 standard
0.766446 standard
0.642402 standard
0.874398 standard
0.874398 standard
1.0003 standard
1.0003 standard
0.634905 standard
0.75269 standard
0.75269 standard
0.634905 standard
0.833764 standard
0.873318 standard
1.00077 standard
1.00077 standard
0.63658 standard
0.754112 standard
0.754112 standard
0.63658 standard
0.861163 standard
0.861163 standard
1.00055 standard
1.00055 standard
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