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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Taurine

Simulation outputs:

InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.00766
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Taurine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

8 9 10 11
8 3.409 -12.4 6.763 6.691
9 0 3.413 6.748 6.674
10 0 0 3.254 -11.245
11 0 0 0 3.252

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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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
3.24117 0.43568 standard
3.25239 1.00024 standard
3.26352 0.61407 standard
3.37994 0.00740092 standard
3.4003 0.630326 standard
3.41141 0.994009 standard
3.42256 0.395603 standard
2.9793 0.0212781 standard
3.02721 0.0210501 standard
3.10871 0.053718 standard
3.25654 0.448299 standard
3.33185 1.0 standard
3.40722 0.447979 standard
3.55511 0.053709 standard
3.63671 0.0210591 standard
3.68452 0.0212791 standard
3.08315 0.0557867 standard
3.15346 0.119468 standard
3.25321 0.706828 standard
3.31733 0.993158 standard
3.34658 1.0 standard
3.41054 0.710338 standard
3.51035 0.119288 standard
3.58067 0.0557918 standard
3.13272 0.101713 standard
3.17928 0.227821 standard
3.25181 0.870615 standard
3.31124 0.996207 standard
3.35262 1.00001 standard
3.41197 0.861713 standard
3.48454 0.227639 standard
3.5311 0.10168 standard
3.14867 0.12658 standard
3.18526 0.220552 standard
3.19747 0.204635 standard
3.25167 0.909351 standard
3.3081 0.995011 standard
3.3557 1.00001 standard
3.41209 0.908905 standard
3.46638 0.204806 standard
3.47844 0.220768 standard
3.51515 0.126491 standard
3.16105 0.150285 standard
3.19103 0.232169 standard
3.20883 0.22885 standard
3.25174 0.936038 standard
3.29775 0.896162 standard
3.30489 0.999489 standard
3.35894 1.0 standard
3.412 0.942504 standard
3.45499 0.228893 standard
3.47268 0.232313 standard
3.50276 0.150212 standard
3.21264 0.298048 standard
3.22001 0.331258 standard
3.25222 0.998356 standard
3.28048 0.78461 standard
3.28376 0.815199 standard
3.38009 0.8205 standard
3.38315 0.79141 standard
3.41155 1.0001 standard
3.4437 0.329432 standard
3.45129 0.295787 standard
3.22776 0.358018 standard
3.23029 0.370687 standard
3.25212 0.993318 standard
3.27348 0.722064 standard
3.39034 0.732634 standard
3.41172 1.00002 standard
3.4334 0.366582 standard
3.4361 0.35332 standard
3.23546 0.394055 standard
3.25208 1.00011 standard
3.26855 0.656758 standard
3.39528 0.679596 standard
3.41166 0.985829 standard
3.4281 0.37734 standard
3.23881 0.420292 standard
3.25224 1.00018 standard
3.26556 0.638216 standard
3.39826 0.658172 standard
3.41151 0.997864 standard
3.42494 0.396631 standard
3.24117 0.435676 standard
3.25239 1.00024 standard
3.26352 0.614081 standard
3.37994 0.00740092 standard
3.4003 0.63033 standard
3.41141 0.994007 standard
3.42256 0.395613 standard
3.24285 0.443961 standard
3.25248 1.00049 standard
3.26203 0.602972 standard
3.38418 0.00812643 standard
3.39374 0.0199772 standard
3.40174 0.618422 standard
3.41131 0.962892 standard
3.42089 0.398898 standard
3.24354 0.437964 standard
3.2525 1.00017 standard
3.26144 0.591177 standard
3.38585 0.00852634 standard
3.39476 0.0203239 standard
3.40238 0.612263 standard
3.41131 0.960838 standard
3.42017 0.388525 standard
3.42786 0.0179816 standard
3.43725 0.00660031 standard
3.24413 0.455817 standard
3.25254 1.00095 standard
3.26089 0.586174 standard
3.38744 0.00889756 standard
3.39573 0.0209343 standard
3.40293 0.595733 standard
3.41126 0.930243 standard
3.41965 0.390613 standard
3.4268 0.0186357 standard
3.43557 0.00696842 standard
3.24513 0.446613 standard
3.25259 1.00037 standard
3.26005 0.578703 standard
3.38991 0.00983218 standard
3.39729 0.0225513 standard
3.40377 0.572839 standard
3.41121 0.907086 standard
3.41858 0.370628 standard
3.42515 0.020215 standard
3.4329 0.00783516 standard
3.24552 0.444832 standard
3.25256 1.00324 standard
3.25965 0.575408 standard
3.39099 0.0104297 standard
3.39797 0.0235545 standard
3.40412 0.557081 standard
3.41121 0.870023 standard
3.4181 0.364103 standard
3.42445 0.0214825 standard
3.43172 0.00839369 standard
3.24587 0.452944 standard
3.25258 1.00139 standard
3.2593 0.571512 standard
3.39188 0.0108321 standard
3.39855 0.0240508 standard
3.40447 0.527024 standard
3.41121 0.819435 standard
3.41766 0.352583 standard
3.41805 0.348747 standard
3.42383 0.0223038 standard
3.43073 0.00879316 standard
3.24651 0.46789 standard
3.25261 1.0 standard
3.25871 0.567721 standard
3.39357 0.0120955 standard
3.39962 0.0259816 standard
3.40512 0.492987 standard
3.41116 0.792098 standard
3.417 0.342505 standard
3.41758 0.336256 standard
3.42276 0.0244814 standard
3.42895 0.00998365 standard
3.2475 0.465202 standard
3.25266 1.00641 standard
3.25782 0.560656 standard
3.26646 0.00732282 standard
3.39614 0.0148587 standard
3.40123 0.0310395 standard
3.4059 0.401448 standard
3.40619 0.406046 standard
3.41089 0.686377 standard
3.41142 0.68621 standard
3.41595 0.329087 standard
3.41666 0.318395 standard
3.42105 0.0296756 standard
3.42628 0.0125428 standard
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