Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Acrylamide

Simulation outputs:

InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01581
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
Note 1 None

Sample description:

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

Spin System Matrix

8 6 7
8 5.814 1.398 10.511
6 0 6.219 17.271
7 0 0 6.284

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.
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PPM Amplitude Peak Type
0.625155 standard
0.635245 standard
0.692324 standard
0.68603 standard
0.320069 standard
0.375732 standard
1.00018 standard
0.942372 standard
0.913897 standard
0.791149 standard
0.298222 standard
0.315259 standard
1.125e-06 standard
0.0713234 standard
0.11411 standard
0.183571 standard
0.413859 standard
1.0 standard
0.259643 standard
0.179386 standard
0.00812612 standard
1.125e-06 standard
0.133874 standard
0.189875 standard
0.218201 standard
0.322681 standard
0.074782 standard
0.079486 standard
1.0 standard
0.363911 standard
0.318813 standard
0.01479 standard
0.00718612 standard
0.162315 standard
0.206986 standard
0.233288 standard
0.30645 standard
0.0503364 standard
0.064675 standard
1.00002 standard
0.396764 standard
0.356922 standard
0.0212664 standard
0.007489 standard
0.173582 standard
0.212912 standard
0.239585 standard
0.30412 standard
0.0384373 standard
0.0603068 standard
1.0 standard
0.409655 standard
0.368747 standard
0.0248565 standard
0.00773504 standard
0.184351 standard
0.219176 standard
0.246578 standard
0.304672 standard
0.033404 standard
0.061052 standard
1.00001 standard
0.423039 standard
0.380006 standard
0.011541 standard
0.0287924 standard
0.336757 standard
0.353661 standard
0.39492 standard
0.429501 standard
0.0195354 standard
0.041576 standard
0.125625 standard
0.841149 standard
1.00009 standard
0.571687 standard
0.055879 standard
0.0951412 standard
0.506001 standard
0.517989 standard
0.568524 standard
0.584118 standard
0.0127134 standard
0.138021 standard
0.232809 standard
0.982967 standard
0.904899 standard
1.00021 standard
0.758494 standard
0.150683 standard
0.193343 standard
0.581587 standard
0.595148 standard
0.636147 standard
0.644486 standard
0.238426 standard
0.311094 standard
1.00029 standard
0.911463 standard
0.948784 standard
0.789775 standard
0.232816 standard
0.262695 standard
0.625219 standard
0.635306 standard
0.692374 standard
0.686081 standard
0.320179 standard
0.375833 standard
1.00018 standard
0.942383 standard
0.913948 standard
0.791231 standard
0.298359 standard
0.315397 standard
0.674239 standard
0.682034 standard
0.730689 standard
0.725173 standard
0.389214 standard
0.433445 standard
1.00032 standard
0.954618 standard
0.899529 standard
0.800104 standard
0.355894 standard
0.363283 standard
0.702382 standard
0.708612 standard
0.752428 standard
0.747682 standard
0.443153 standard
0.477764 standard
1.00016 standard
0.965257 standard
0.873766 standard
0.792915 standard
0.396839 standard
0.397042 standard
0.72524 standard
0.731053 standard
0.764342 standard
0.759607 standard
0.473397 standard
0.504936 standard
1.00048 standard
0.968163 standard
0.878367 standard
0.803566 standard
0.421453 standard
0.41894 standard
0.739848 standard
0.745133 standard
0.77526 standard
0.770828 standard
0.504452 standard
0.531983 standard
1.00051 standard
0.971615 standard
0.871031 standard
0.802639 standard
0.438718 standard
0.433732 standard
0.753007 standard
0.757756 standard
0.794583 standard
0.790615 standard
0.538919 standard
0.562048 standard
1.00065 standard
0.977103 standard
0.860291 standard
0.802213 standard
0.469365 standard
0.460827 standard
0.763389 standard
0.767941 standard
0.817659 standard
0.814019 standard
0.55739 standard
0.578662 standard
1.00088 standard
0.979264 standard
0.858633 standard
0.804649 standard
0.484483 standard
0.47462 standard
0.773008 standard
0.777348 standard
0.81143 standard
0.807689 standard
0.574591 standard
0.594104 standard
1.00105 standard
0.981262 standard
0.855599 standard
0.805605 standard
0.497872 standard
0.486449 standard
0.792582 standard
0.804863 standard
0.825696 standard
0.822311 standard
0.605541 standard
0.6217 standard
1.00112 standard
0.984694 standard
0.844761 standard
0.801486 standard
0.51771 standard
0.51585 standard
0.833814 standard
0.835875 standard
0.835867 standard
0.833814 standard
0.65714 standard
0.668895 standard
1.00294 standard
0.991405 standard
0.835097 standard
0.82699 standard
0.552782 standard
0.557352 standard
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