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 entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Butyric-acid

Simulation outputs:

InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00358
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Note 1 None

Sample description:

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

Spin System Matrix

7 8 9 10 11 12 13
7 0.882 -12.5 -12.5 7.43 7.43 0 0
8 0 0.882 -12.5 7.43 7.43 0 0
9 0 0 0.882 7.43 7.43 0 0
10 0 0 0 1.546 -12.4 7.345 7.345
11 0 0 0 0 1.546 7.345 7.345
12 0 0 0 0 0 2.143 -12.4
13 0 0 0 0 0 0 2.143

Spectra

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

Help

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PPM Amplitude Peak Type
0.495539 standard
1.00039 standard
0.521582 standard
0.049021 standard
0.215009 standard
0.410236 standard
0.413048 standard
0.211409 standard
0.0474667 standard
0.350229 standard
0.6644 standard
0.332132 standard
0.243305 standard
0.269936 standard
1.0 standard
0.679683 standard
0.186766 standard
0.250203 standard
0.18234 standard
0.333098 standard
0.339123 standard
0.237772 standard
0.506753 standard
0.643864 standard
0.170522 standard
0.306855 standard
1.0 standard
0.689411 standard
0.096573 standard
0.240359 standard
0.324738 standard
0.326602 standard
0.205833 standard
0.0829041 standard
0.498939 standard
0.636103 standard
0.203047 standard
0.352852 standard
1.0 standard
0.64849 standard
0.0773708 standard
0.227952 standard
0.337944 standard
0.338164 standard
0.199039 standard
0.067304 standard
0.466934 standard
0.63822 standard
0.230666 standard
0.369051 standard
1.0 standard
0.633283 standard
0.0718302 standard
0.224636 standard
0.344934 standard
0.34443 standard
0.197708 standard
0.0630426 standard
0.452557 standard
0.64027 standard
0.243773 standard
0.381054 standard
1.0 standard
0.618373 standard
0.0674302 standard
0.220616 standard
0.35093 standard
0.350313 standard
0.195874 standard
0.0598265 standard
0.436827 standard
0.643315 standard
0.254585 standard
0.444458 standard
1.00001 standard
0.557219 standard
0.0533558 standard
0.212398 standard
0.387476 standard
0.38288 standard
0.202172 standard
0.0494926 standard
0.383564 standard
0.659413 standard
0.300927 standard
0.470642 standard
1.00013 standard
0.54056 standard
0.0505963 standard
0.214625 standard
0.402422 standard
0.401313 standard
0.206956 standard
0.0480272 standard
0.368194 standard
0.663928 standard
0.31514 standard
0.485626 standard
1.00027 standard
0.530849 standard
0.0495128 standard
0.216863 standard
0.409337 standard
0.406592 standard
0.211681 standard
0.0475574 standard
0.356818 standard
0.663931 standard
0.324433 standard
0.495629 standard
1.00039 standard
0.521003 standard
0.0489631 standard
0.214746 standard
0.409811 standard
0.412967 standard
0.211362 standard
0.0474068 standard
0.349787 standard
0.664384 standard
0.331833 standard
0.502382 standard
1.0 standard
0.515507 standard
0.048146 standard
0.212171 standard
0.413772 standard
0.414769 standard
0.213729 standard
0.0484546 standard
0.346934 standard
0.663478 standard
0.336535 standard
0.50689 standard
1.0 standard
0.510984 standard
0.0480673 standard
0.212549 standard
0.415243 standard
0.416412 standard
0.215464 standard
0.0476369 standard
0.344297 standard
0.666361 standard
0.338687 standard
0.507831 standard
1.00064 standard
0.511534 standard
0.0480059 standard
0.212714 standard
0.417955 standard
0.417497 standard
0.214482 standard
0.0475839 standard
0.343231 standard
0.665471 standard
0.339086 standard
0.506664 standard
1.00151 standard
0.512679 standard
0.0479273 standard
0.213528 standard
0.416532 standard
0.41796 standard
0.214306 standard
0.048367 standard
0.342878 standard
0.663985 standard
0.340372 standard
0.509964 standard
1.0019 standard
0.513072 standard
0.0477549 standard
0.214122 standard
0.418573 standard
0.419047 standard
0.214945 standard
0.0477896 standard
0.341905 standard
0.669064 standard
0.341884 standard
0.509304 standard
1.00211 standard
0.512739 standard
0.0477129 standard
0.212553 standard
0.418877 standard
0.418626 standard
0.215913 standard
0.0477999 standard
0.341553 standard
0.667971 standard
0.341347 standard
0.511207 standard
1.00233 standard
0.511896 standard
0.0477978 standard
0.213748 standard
0.41942 standard
0.417966 standard
0.215101 standard
0.0478179 standard
0.341787 standard
0.668174 standard
0.341788 standard
0.512588 standard
1.0028 standard
0.512318 standard
0.0478397 standard
0.214837 standard
0.420677 standard
0.420466 standard
0.215189 standard
0.0478839 standard
0.342156 standard
0.668729 standard
0.342981 standard
0.509302 standard
1.0 standard
0.510178 standard
0.0476178 standard
0.2133 standard
0.419493 standard
0.418539 standard
0.214321 standard
0.0476309 standard
0.339886 standard
0.664775 standard
0.339898 standard
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