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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Gamma-Aminobutyric-acid

Simulation outputs:

InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00536
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Note 1 10-13 assigned using qm

Sample description:

Compound Type Concentration
Gamma-Aminobutyric-acid Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

8 9 10 11 12 13
8 1.893 -13.025 6.851 8.637 10.022 8.514
9 0 1.893 5.987 7.991 4.227 7.75
10 0 0 2.286 -11.524 0.032 0
11 0 0 0 2.286 0.063 0.024
12 0 0 0 0 3.0 -13.03
13 0 0 0 0 0 2.996

Spectra

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

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PPM Amplitude Peak Type
0.00270912 standard
0.00546612 standard
0.082652 standard
0.0843485 standard
0.340637 standard
0.523843 standard
0.402394 standard
0.141656 standard
0.00595136 standard
0.00312323 standard
0.562069 standard
1.00106 standard
0.433149 standard
0.00649722 standard
0.498586 standard
0.626715 standard
0.519236 standard
0.0152258 standard
0.0320904 standard
0.049115 standard
0.0792341 standard
0.0711571 standard
0.125981 standard
0.158073 standard
0.15312 standard
0.379948 standard
0.281952 standard
0.19445 standard
0.463199 standard
0.446868 standard
1.0 standard
0.437449 standard
0.766691 standard
0.185556 standard
0.12769 standard
0.21622 standard
0.109506 standard
0.0219901 standard
0.4414 standard
0.674347 standard
0.325974 standard
0.0598333 standard
0.077508 standard
0.179848 standard
0.236376 standard
0.246322 standard
0.203347 standard
0.653665 standard
0.261542 standard
0.515065 standard
0.575032 standard
0.426141 standard
0.812877 standard
0.831611 standard
0.907816 standard
0.147585 standard
0.321756 standard
0.206318 standard
0.0184801 standard
0.018042 standard
0.728823 standard
1.0 standard
0.548938 standard
0.0120271 standard
0.0635239 standard
0.0760608 standard
0.222073 standard
0.25437 standard
0.247212 standard
0.641803 standard
0.441609 standard
0.436549 standard
0.490337 standard
0.25958 standard
0.27665 standard
0.859163 standard
0.908107 standard
0.314154 standard
0.239064 standard
0.750281 standard
1.00001 standard
0.554733 standard
0.0657281 standard
0.0765774 standard
0.240212 standard
0.265302 standard
0.252247 standard
0.641506 standard
0.431354 standard
0.45183 standard
0.449477 standard
0.236956 standard
0.249324 standard
0.0198761 standard
0.809959 standard
0.931393 standard
0.320774 standard
0.258263 standard
0.771306 standard
1.00001 standard
0.567829 standard
0.0680182 standard
0.0776052 standard
0.256662 standard
0.277212 standard
0.259693 standard
0.644821 standard
0.437164 standard
0.451689 standard
0.43105 standard
0.226194 standard
0.234591 standard
0.0139061 standard
0.014259 standard
0.023217 standard
0.789156 standard
0.950956 standard
0.329445 standard
0.277198 standard
0.781416 standard
1.00003 standard
0.582187 standard
0.00260125 standard
0.0719027 standard
0.0761747 standard
0.319093 standard
0.570196 standard
0.428809 standard
0.189024 standard
0.00528723 standard
0.64862 standard
1.00006 standard
0.357346 standard
0.349301 standard
0.646515 standard
0.752763 standard
0.555475 standard
0.00254413 standard
0.00539413 standard
0.0744998 standard
0.0770202 standard
0.332129 standard
0.539891 standard
0.411712 standard
0.166102 standard
0.00666812 standard
0.00393513 standard
0.600074 standard
1.00006 standard
0.392845 standard
0.571513 standard
0.665788 standard
0.530763 standard
0.0149604 standard
0.0025878 standard
0.00543303 standard
0.0775918 standard
0.080168 standard
0.337086 standard
0.524748 standard
0.401345 standard
0.150416 standard
0.0061618 standard
0.00343229 standard
0.573081 standard
1.00018 standard
0.41617 standard
0.00413256 standard
0.528977 standard
0.636089 standard
0.5229 standard
0.0149453 standard
0.00270812 standard
0.0054638 standard
0.0826416 standard
0.0843374 standard
0.340592 standard
0.525204 standard
0.402364 standard
0.141651 standard
0.00595565 standard
0.00312223 standard
0.561612 standard
1.00106 standard
0.433132 standard
0.00649478 standard
0.498574 standard
0.626675 standard
0.519273 standard
0.0152013 standard
0.00271822 standard
0.00551253 standard
0.0847218 standard
0.0856948 standard
0.341417 standard
0.526218 standard
0.401726 standard
0.135844 standard
0.0058044 standard
0.00301544 standard
0.549471 standard
1.00056 standard
0.442679 standard
0.0074704 standard
0.0237095 standard
0.462953 standard
0.621514 standard
0.507808 standard
0.0153188 standard
0.00272317 standard
0.0054526 standard
0.0867029 standard
0.0875368 standard
0.34793 standard
0.519883 standard
0.397772 standard
0.132139 standard
0.00575203 standard
0.00294229 standard
0.539775 standard
1.00059 standard
0.454604 standard
0.00857024 standard
0.0247703 standard
0.425249 standard
0.607072 standard
0.499104 standard
0.018112 standard
0.00265729 standard
0.00549556 standard
0.0874606 standard
0.0885913 standard
0.352652 standard
0.523536 standard
0.401445 standard
0.127124 standard
0.00572203 standard
0.00291725 standard
0.535324 standard
1.00058 standard
0.457204 standard
0.00915609 standard
0.0253762 standard
0.404485 standard
0.601841 standard
0.489027 standard
0.0185617 standard
0.00268041 standard
0.00555037 standard
0.0888122 standard
0.089837 standard
0.346207 standard
0.52121 standard
0.401021 standard
0.129007 standard
0.00568849 standard
0.00298432 standard
0.534216 standard
1.00063 standard
0.463708 standard
0.00981289 standard
0.0260794 standard
0.384238 standard
0.593569 standard
0.486539 standard
0.0192493 standard
0.0028072 standard
0.0055936 standard
0.0885406 standard
0.0898343 standard
0.355256 standard
0.53518 standard
0.403673 standard
0.126559 standard
0.00568204 standard
0.00295024 standard
0.530593 standard
1.00248 standard
0.470131 standard
0.0111671 standard
0.0273988 standard
0.34902 standard
0.350297 standard
0.567115 standard
0.469175 standard
0.0206465 standard
0.005886 standard
0.0028122 standard
0.00556561 standard
0.0905752 standard
0.0916499 standard
0.351864 standard
0.530862 standard
0.40458 standard
0.124607 standard
0.00561945 standard
0.00282541 standard
0.527022 standard
1.00311 standard
0.477825 standard
0.011837 standard
0.0281536 standard
0.332437 standard
0.334519 standard
0.55648 standard
0.458221 standard
0.0212007 standard
0.00637612 standard
0.00274524 standard
0.005638 standard
0.0952421 standard
0.356372 standard
0.53527 standard
0.407149 standard
0.123747 standard
0.00561915 standard
0.0028254 standard
0.527738 standard
1.00238 standard
0.477236 standard
0.0125889 standard
0.0287014 standard
0.321415 standard
0.323575 standard
0.536283 standard
0.442259 standard
0.0217763 standard
0.0068845 standard
0.00284817 standard
0.00555072 standard
0.0895602 standard
0.0913921 standard
0.352238 standard
0.542526 standard
0.409474 standard
0.12475 standard
0.005538 standard
0.0028443 standard
0.51665 standard
1.00112 standard
0.473656 standard
0.0138376 standard
0.0206295 standard
0.0295488 standard
0.30426 standard
0.306061 standard
0.488167 standard
0.403895 standard
0.02316 standard
0.00789789 standard
0.00286325 standard
0.00554501 standard
0.0961744 standard
0.362129 standard
0.571933 standard
0.416011 standard
0.120286 standard
0.005546 standard
0.00271252 standard
0.514205 standard
1.00121 standard
0.483363 standard
0.0169586 standard
0.0225594 standard
0.0318693 standard
0.278788 standard
0.281994 standard
0.420618 standard
0.423834 standard
0.349234 standard
0.346222 standard
0.0276269 standard
0.0104086 standard
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