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

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Cysteamine

Simulation outputs:

InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00840
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Note 1 5,6?7,8
Note 2 too many spectral peaks- perhape SS formation

Sample description:

Compound Type Concentration
Cysteamine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

5 6 7 8
5 3.39 -12.4 6.549 6.549
6 0 3.39 6.549 6.549
7 0 0 3.023 -12.4
8 0 0 0 3.023

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
0.480232 standard
1.00012 standard
0.552242 standard
0.54947 standard
0.997681 standard
0.480332 standard
0.139211 standard
0.235062 standard
0.236427 standard
0.860751 standard
1.0 standard
0.999989 standard
0.860179 standard
0.236556 standard
0.23524 standard
0.139224 standard
0.246832 standard
0.305476 standard
0.435669 standard
1.0 standard
0.972341 standard
0.970425 standard
0.999933 standard
0.434903 standard
0.305399 standard
0.246599 standard
0.306039 standard
0.339182 standard
1.0 standard
0.865826 standard
0.865808 standard
0.998371 standard
0.339536 standard
0.306657 standard
0.330109 standard
0.353398 standard
0.999954 standard
0.826335 standard
0.826422 standard
1.00001 standard
0.353286 standard
0.330038 standard
0.365414 standard
1.0 standard
0.790611 standard
0.790576 standard
0.997046 standard
0.36451 standard
0.436837 standard
1.00002 standard
0.624372 standard
0.624338 standard
0.996888 standard
0.434508 standard
0.458588 standard
1.00002 standard
0.579469 standard
0.579369 standard
0.994578 standard
0.461074 standard
0.475329 standard
1.00001 standard
0.562078 standard
0.562358 standard
1.0001 standard
0.472619 standard
0.480233 standard
1.00012 standard
0.552223 standard
0.549448 standard
0.997679 standard
0.480332 standard
0.486941 standard
1.00081 standard
0.544716 standard
0.541651 standard
0.997633 standard
0.484031 standard
0.487402 standard
1.0 standard
0.539886 standard
0.539648 standard
0.994036 standard
0.49017 standard
0.491827 standard
1.0 standard
0.538002 standard
0.537883 standard
0.996331 standard
0.491958 standard
0.493445 standard
0.999976 standard
0.536197 standard
0.53673 standard
1.0 standard
0.492911 standard
0.502536 standard
1.00188 standard
0.531727 standard
0.534739 standard
0.996095 standard
0.505367 standard
0.502928 standard
1.00209 standard
0.521057 standard
0.524332 standard
0.995652 standard
0.506082 standard
0.506661 standard
1.00231 standard
0.524004 standard
0.520569 standard
0.998207 standard
0.503018 standard
0.50767 standard
1.00278 standard
0.523445 standard
0.523445 standard
1.00278 standard
0.50767 standard
0.516071 standard
1.00088 standard
0.513982 standard
0.516295 standard
0.999701 standard
0.513764 standard
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