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)

5-Aminovaleric acid

Simulation outputs:

InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02468
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Note 1 Not perfect
Note 2 Oscar Li

Sample description:

Compound Type Concentration
5-Aminovaleric aci 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 12 13 14 15 16
9 1.76 -19.996 18.134 2.098 6.5 6.844 0 0
10 0 1.648 6.266 2.933 6.5 7.074 0 0
11 0 0 1.615 -10.434 0 0 7.106 7.128
12 0 0 0 1.64 0 0 7.106 4.59
13 0 0 0 0 2.315 0 0 0
14 0 0 0 0 0 2.22 0 0
15 0 0 0 0 0 0 2.999 0
16 0 0 0 0 0 0 0 3.276

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.0344443 standard
0.0856963 standard
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0.5807 standard
1.00039 standard
0.463068 standard
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1.0 standard
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0.209165 standard
0.3128 standard
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1.0 standard
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1.0 standard
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1.0 standard
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1.0 standard
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1.00001 standard
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