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 entry NMR-STAR

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

P-Toluic-acid

Simulation outputs:

InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01090
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Note 1 14,15?16,17

Sample description:

Compound Type Concentration
p-Toluic 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

11 12 13 14 16 17 15
11 2.373 -14.9 -14.9 1.0 0 0 1.0
12 0 2.373 -14.9 1.0 0 0 1.0
13 0 0 2.373 1.0 0 0 1.0
14 0 0 0 7.296 7.963 0 2.006
16 0 0 0 0 7.768 2.003 0
17 0 0 0 0 0 7.766 8.067
15 0 0 0 0 0 0 7.296

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.265725 standard
0.274059 standard
0.324527 standard
0.320332 standard
1.0 standard
0.172304 standard
0.373686 standard
0.502242 standard
0.222743 standard
1.0 standard
0.20253 standard
0.33844 standard
0.455803 standard
0.266446 standard
1.0 standard
0.219026 standard
0.322132 standard
0.435405 standard
0.291071 standard
1.0 standard
0.225168 standard
0.316786 standard
0.428022 standard
0.298405 standard
1.0 standard
0.229167 standard
0.312708 standard
0.421595 standard
0.304952 standard
1.0 standard
0.24966 standard
0.292898 standard
0.387447 standard
0.330613 standard
1.00001 standard
0.258645 standard
0.284092 standard
0.366939 standard
0.333911 standard
1.0 standard
0.262416 standard
0.278212 standard
0.345908 standard
0.328918 standard
1.0 standard
0.266016 standard
0.274318 standard
0.32442 standard
0.320108 standard
1.0 standard
0.268484 standard
0.271518 standard
0.306075 standard
0.309219 standard
1.00006 standard
0.26778 standard
0.270957 standard
0.28991 standard
0.293253 standard
1.00008 standard
0.270327 standard
0.26735 standard
0.282467 standard
0.287178 standard
1.00009 standard
0.268551 standard
0.268705 standard
0.276913 standard
0.27977 standard
1.0 standard
0.266434 standard
0.265226 standard
0.259895 standard
0.263726 standard
1.00012 standard
0.268512 standard
0.265364 standard
0.253486 standard
0.257095 standard
1.0 standard
0.266202 standard
0.265687 standard
0.248546 standard
0.252579 standard
1.0 standard
0.26482 standard
0.264246 standard
0.201821 standard
0.23511 standard
0.23991 standard
1.0 standard
0.267706 standard
0.264121 standard
0.184416 standard
0.210313 standard
0.145874 standard
0.145895 standard
0.217498 standard
0.188804 standard
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