Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

(+/-)-Glucose

Simulation outputs:

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01206
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
pKa 12.46
Note 1 Perfect-HSQC and available online assignments
Note 2 Processed by Benjamin Albrecht (Univ. Cologne)

Sample description:

Compound Type Concentration
D-Glucose Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16 17 18 37 38 39 40 41 42 43
12 4.636 0 0 0 0 0 8.133 0 0 0 0 0 0 0
13 0 3.886 -12.299 2.1 0 0 0 0 0 0 0 0 0 0
14 0 0 3.712 5.631 0 0.552 0 0 0 0 0 0 0 0
15 0 0 0 3.456 9.891 0 0 0 0 0 0 0 0 0
16 0 0 0 0 3.391 9.108 0 0 0 0 0 0 0 0
17 0 0 0 0 0 3.477 9.508 0 0 0 0 0 0 0
18 0 0 0 0 0 0 3.234 0 0 0 0 0 0 0
37 0 0 0 0 0 0 0 3.756 -12.299 5.135 0 0 0 0
38 0 0 0 0 0 0 0 0 3.829 2.485 0 0 0 0
39 0 0 0 0 0 0 0 0 0 3.824 9.345 0 0 0
40 0 0 0 0 0 0 0 0 0 0 3.4 9.755 0 0
41 0 0 0 0 0 0 0 0 0 0 0 3.703 9.736 0
42 0 0 0 0 0 0 0 0 0 0 0 0 3.523 3.874
43 0 0 0 0 0 0 0 0 0 0 0 0 0 5.222

Spectra

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

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PPM Amplitude Peak Type
0.392798 standard
0.500346 standard
0.553036 standard
0.462324 standard
0.264451 standard
0.300045 standard
0.582741 standard
0.573541 standard
0.705832 standard
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1.0008 standard
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0.427798 standard
0.258895 standard
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0.0177661 standard
0.0170741 standard
0.0170181 standard
0.048356 standard
0.0602021 standard
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1.0 standard
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0.399902 standard
1.0 standard
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0.364815 standard
0.409389 standard
1.0 standard
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0.064129 standard
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0.0819751 standard
0.399446 standard
1.0 standard
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1.0 standard
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0.101166 standard
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1.00002 standard
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0.25587 standard
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0.802707 standard
0.3903 standard
0.451578 standard
0.390003 standard
0.49489 standard
0.491153 standard
0.530948 standard
0.377582 standard
1.00001 standard
0.526635 standard
0.580696 standard
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1.0008 standard
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1.00018 standard
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0.999992 standard
1.0 standard
0.862769 standard
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0.477466 standard
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0.53021 standard
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0.999995 standard
1.0 standard
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1.0 standard
0.996331 standard
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1.00012 standard
0.296682 standard
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0.210026 standard
0.481863 standard
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0.575413 standard
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0.513572 standard
0.511928 standard
1.0 standard
0.999976 standard
0.863937 standard
0.863937 standard
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