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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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)

3-Pyridinecarbonitrile

Simulation outputs:

InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02174
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Note 1 10?11

Sample description:

Compound Type Concentration
3-pyridinecarbonitrile 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 12 11
9 7.63 8.133 1.012 5.105
10 0 8.239 2.21 1.507
12 0 0 8.894 0
11 0 0 0 8.779

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.
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PPM Amplitude Peak Type
1.125e-06 standard
0.399142 standard
0.447124 standard
0.464982 standard
0.420063 standard
0.399568 standard
0.570973 standard
0.41781 standard
0.392761 standard
0.542508 standard
0.385633 standard
0.687138 standard
0.703617 standard
0.703681 standard
0.687244 standard
0.990475 standard
1.00002 standard
0.000114125 standard
0.174784 standard
0.234591 standard
0.32896 standard
0.328017 standard
0.389095 standard
0.389162 standard
0.295323 standard
0.489408 standard
0.369356 standard
0.176954 standard
0.265952 standard
0.195405 standard
0.514484 standard
0.495671 standard
1.0 standard
7.2125e-05 standard
0.283327 standard
0.36267 standard
0.455665 standard
0.491789 standard
0.40501 standard
0.628621 standard
0.470953 standard
0.28444 standard
0.414393 standard
0.30285 standard
0.697824 standard
0.681304 standard
0.679812 standard
0.719263 standard
1.0 standard
0.926108 standard
4.2125e-05 standard
0.319617 standard
0.395731 standard
0.47037 standard
0.483141 standard
0.413955 standard
0.622104 standard
0.465965 standard
0.318113 standard
0.454457 standard
0.331402 standard
0.708792 standard
0.699721 standard
0.678611 standard
0.655938 standard
1.0 standard
0.952824 standard
3.4125e-05 standard
0.330554 standard
0.405757 standard
0.471977 standard
0.479005 standard
0.414416 standard
0.61906 standard
0.462749 standard
0.328471 standard
0.46762 standard
0.339751 standard
0.710037 standard
0.703583 standard
0.67948 standard
0.651815 standard
1.0 standard
0.960173 standard
2.8125e-05 standard
0.340464 standard
0.413904 standard
0.474273 standard
0.475675 standard
0.415044 standard
0.615331 standard
0.458503 standard
0.337398 standard
0.478146 standard
0.346933 standard
0.710791 standard
0.706588 standard
0.682115 standard
0.652585 standard
1.0 standard
0.966653 standard
7.125e-06 standard
0.381037 standard
0.443676 standard
0.474707 standard
0.45073 standard
0.418526 standard
0.592336 standard
0.428234 standard
0.382313 standard
0.52176 standard
0.366268 standard
0.70077 standard
0.7181 standard
0.690383 standard
0.672761 standard
1.0 standard
0.999663 standard
3.125e-06 standard
0.398026 standard
0.445298 standard
0.47589 standard
0.433667 standard
0.410042 standard
0.583604 standard
0.422068 standard
0.392371 standard
0.532328 standard
0.379453 standard
0.685127 standard
0.702568 standard
0.702865 standard
0.685631 standard
1.0 standard
0.999906 standard
2.125e-06 standard
0.404571 standard
0.444946 standard
0.473819 standard
0.424117 standard
0.404625 standard
0.56993 standard
0.416831 standard
0.393984 standard
0.541701 standard
0.376419 standard
0.68366 standard
0.700461 standard
0.700587 standard
0.68387 standard
0.992331 standard
1.00002 standard
1.125e-06 standard
0.399153 standard
0.447124 standard
0.464977 standard
0.420069 standard
0.399561 standard
0.570982 standard
0.417798 standard
0.392758 standard
0.542525 standard
0.38563 standard
0.687182 standard
0.703658 standard
0.703722 standard
0.687287 standard
0.990472 standard
1.00002 standard
1.125e-06 standard
0.40764 standard
0.45379 standard
0.468826 standard
0.424876 standard
0.405079 standard
0.568203 standard
0.417192 standard
0.393894 standard
0.542136 standard
0.3877 standard
0.689457 standard
0.705821 standard
0.705859 standard
0.689519 standard
1.00001 standard
0.999994 standard
1.125e-06 standard
0.413743 standard
0.471194 standard
0.46035 standard
0.426075 standard
0.395184 standard
0.564292 standard
0.416196 standard
0.407762 standard
0.564086 standard
0.404144 standard
0.699183 standard
0.715233 standard
0.7051 standard
0.687747 standard
1.00013 standard
1.00013 standard
0.407066 standard
0.464619 standard
0.453146 standard
0.420114 standard
0.385165 standard
0.557714 standard
0.406165 standard
0.406165 standard
0.557714 standard
0.385166 standard
0.682929 standard
0.699635 standard
0.689404 standard
0.67147 standard
0.985502 standard
1.00013 standard
0.415476 standard
0.462396 standard
0.462136 standard
0.414813 standard
0.396183 standard
0.558089 standard
0.40872 standard
0.408721 standard
0.558089 standard
0.396184 standard
0.690741 standard
0.708188 standard
0.708204 standard
0.690767 standard
1.00004 standard
1.00004 standard
0.416248 standard
0.44829 standard
0.448473 standard
0.401629 standard
0.40038 standard
0.551051 standard
0.40078 standard
0.403818 standard
0.566431 standard
0.391753 standard
0.676899 standard
0.693969 standard
0.69398 standard
0.676917 standard
1.0 standard
0.983812 standard
0.408614 standard
0.452528 standard
0.467295 standard
0.408151 standard
0.393184 standard
0.562065 standard
0.405258 standard
0.401452 standard
0.541415 standard
0.38897 standard
0.68094 standard
0.697839 standard
0.697848 standard
0.680955 standard
1.00075 standard
0.980832 standard
0.419019 standard
0.465728 standard
0.465728 standard
0.419019 standard
0.396574 standard
0.556367 standard
0.398022 standard
0.40902 standard
0.556651 standard
0.384787 standard
0.689206 standard
0.705837 standard
0.692282 standard
0.674007 standard
0.9818 standard
1.00005 standard
0.418546 standard
0.464597 standard
0.449181 standard
0.419069 standard
0.401375 standard
0.543126 standard
0.400277 standard
0.403752 standard
0.562477 standard
0.391224 standard
0.678548 standard
0.695456 standard
0.695462 standard
0.678559 standard
1.00005 standard
1.00004 standard
0.412821 standard
0.455901 standard
0.455612 standard
0.435708 standard
0.390687 standard
0.56578 standard
0.403861 standard
0.403862 standard
0.56578 standard
0.390687 standard
0.700714 standard
0.715832 standard
0.69645 standard
0.679038 standard
1.00024 standard
1.00024 standard
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