Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Propionic-acid

Simulation outputs:

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01507
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Note 1 None

Sample description:

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

Spin System Matrix

6 7 8 9 10
6 1.043 -12.5 -12.5 9.681 5.597
7 0 1.043 -12.5 9.681 5.597
8 0 0 1.043 9.681 5.597
9 0 0 0 2.168 -12.4
10 0 0 0 0 2.168

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
0.0272603 standard
0.645163 standard
1.00025 standard
0.672123 standard
0.0282104 standard
0.00856476 standard
0.143634 standard
0.143181 standard
0.650335 standard
0.628541 standard
0.125827 standard
0.120764 standard
0.00658691 standard
0.204502 standard
0.37297 standard
1.0 standard
0.808959 standard
0.79377 standard
0.032341 standard
0.453746 standard
0.678104 standard
0.321244 standard
0.444546 standard
0.146862 standard
0.110037 standard
0.0878833 standard
0.0265281 standard
0.403018 standard
1.0 standard
0.676678 standard
0.0446391 standard
0.017016 standard
0.32582 standard
0.589372 standard
0.44926 standard
0.103038 standard
0.0905096 standard
0.00526012 standard
0.026968 standard
0.462681 standard
1.0 standard
0.683165 standard
0.0388954 standard
0.013663 standard
0.27246 standard
0.601546 standard
0.496434 standard
0.108431 standard
0.0989867 standard
0.00570712 standard
0.026882 standard
0.48407 standard
1.0 standard
0.683258 standard
0.0378112 standard
0.0126563 standard
0.250772 standard
0.605409 standard
0.508358 standard
0.109751 standard
0.101356 standard
0.00583312 standard
0.0269161 standard
0.505114 standard
1.0 standard
0.684782 standard
0.035982 standard
0.0119744 standard
0.235072 standard
0.614728 standard
0.52457 standard
0.111438 standard
0.103803 standard
0.00597212 standard
0.0272609 standard
0.596564 standard
1.00005 standard
0.682259 standard
0.0304246 standard
0.00919192 standard
0.164884 standard
0.165628 standard
0.64075 standard
0.587119 standard
0.11768 standard
0.113247 standard
0.00650288 standard
0.0273545 standard
0.632941 standard
1.00006 standard
0.676296 standard
0.028944 standard
0.00903069 standard
0.151088 standard
0.149891 standard
0.650317 standard
0.618941 standard
0.124173 standard
0.117981 standard
0.00636113 standard
0.0273161 standard
0.646338 standard
1.00024 standard
0.673359 standard
0.0282693 standard
0.00858273 standard
0.143919 standard
0.143465 standard
0.651542 standard
0.629711 standard
0.126071 standard
0.120997 standard
0.00659991 standard
0.027259 standard
0.65037 standard
1.00013 standard
0.66058 standard
0.027601 standard
0.00744089 standard
0.138236 standard
0.136698 standard
0.647063 standard
0.6345 standard
0.128583 standard
0.126155 standard
0.00743789 standard
0.0273973 standard
0.65916 standard
1.00025 standard
0.663836 standard
0.0276083 standard
0.0074609 standard
0.133718 standard
0.135588 standard
0.639591 standard
0.642435 standard
0.129919 standard
0.127545 standard
0.00747382 standard
0.0276209 standard
0.66802 standard
1.00014 standard
0.671933 standard
0.0277892 standard
0.00752182 standard
0.134642 standard
0.136561 standard
0.652785 standard
0.650323 standard
0.131515 standard
0.129148 standard
0.00753182 standard
0.0275774 standard
0.664767 standard
1.00001 standard
0.665651 standard
0.0276966 standard
0.00747883 standard
0.133257 standard
0.135201 standard
0.649305 standard
0.641844 standard
0.13152 standard
0.129271 standard
0.00748983 standard
0.027693 standard
0.669615 standard
1.0 standard
0.669608 standard
0.0277478 standard
0.00753483 standard
0.133825 standard
0.135807 standard
0.65223 standard
0.646151 standard
0.131908 standard
0.12962 standard
0.00753984 standard
0.0276872 standard
0.671012 standard
1.00093 standard
0.671967 standard
0.0277446 standard
0.00753489 standard
0.134159 standard
0.136125 standard
0.659244 standard
0.652519 standard
0.131663 standard
0.129381 standard
0.00753179 standard
0.0276271 standard
0.66534 standard
1.00106 standard
0.669034 standard
0.0274411 standard
0.00749385 standard
0.134162 standard
0.136046 standard
0.64886 standard
0.648533 standard
0.131567 standard
0.129183 standard
0.00750285 standard
0.027562 standard
0.663779 standard
1.00112 standard
0.663861 standard
0.0272693 standard
0.00744486 standard
0.13115 standard
0.133176 standard
0.647728 standard
0.64189 standard
0.13091 standard
0.128615 standard
0.00745381 standard
0.0275573 standard
0.664554 standard
1.00137 standard
0.664584 standard
0.0273313 standard
0.00747187 standard
0.13057 standard
0.132665 standard
0.650676 standard
0.640471 standard
0.13024 standard
0.127969 standard
0.00747282 standard
0.0273433 standard
0.663769 standard
1.00185 standard
0.656751 standard
0.027475 standard
0.00741889 standard
0.129754 standard
0.132012 standard
0.644953 standard
0.638099 standard
0.131998 standard
0.129739 standard
0.00743285 standard
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