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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Methyl-oxobutanoic-acid

Simulation outputs:

InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01713
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
pKa 3.37StrongestAcidic(HMDB00019)
pKa -9.7StrongestBasic(HMDB00019)
Note 1 None

Sample description:

Compound Type Concentration
3-Methyl-2-oxobutanoic 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

9 10 11 15 12 13 14
9 1.112 -12.5 -12.5 6.384 0 0 0
10 0 1.112 -12.5 6.384 0 0 0
11 0 0 1.112 6.384 0 0 0
15 0 0 0 3.009 7.607 7.607 7.607
12 0 0 0 0 1.112 -12.5 -12.5
13 0 0 0 0 0 1.112 -12.5
14 0 0 0 0 0 0 1.112

Spectra

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

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PPM Amplitude Peak Type
0.999113 standard
1.00001 standard
0.0076388 standard
0.030045 standard
0.0698719 standard
0.0858095 standard
0.0687166 standard
0.0299254 standard
0.0076348 standard
0.807077 standard
1.0 standard
0.0128771 standard
0.0385801 standard
0.0637201 standard
0.0677731 standard
0.0471371 standard
0.0187661 standard
0.00506612 standard
0.87641 standard
1.0 standard
0.0104651 standard
0.0348301 standard
0.0667131 standard
0.0759041 standard
0.054946 standard
0.0224501 standard
0.00571512 standard
0.913624 standard
1.0 standard
0.00954913 standard
0.0332061 standard
0.067556 standard
0.0795212 standard
0.0590974 standard
0.0248221 standard
0.00612312 standard
0.926221 standard
1.0 standard
0.00925312 standard
0.0321731 standard
0.0672211 standard
0.0794283 standard
0.061776 standard
0.0252971 standard
0.00626213 standard
0.935788 standard
1.00001 standard
0.00904325 standard
0.0319282 standard
0.0669075 standard
0.080084 standard
0.0630111 standard
0.0258881 standard
0.00637813 standard
0.98708 standard
1.00004 standard
0.007939 standard
0.0294771 standard
0.0674074 standard
0.0845571 standard
0.0688492 standard
0.029788 standard
0.00762304 standard
0.995115 standard
1.00002 standard
0.00760808 standard
0.029744 standard
0.0692249 standard
0.0856853 standard
0.0690213 standard
0.030079 standard
0.00762308 standard
1.00001 standard
0.999691 standard
0.00764168 standard
0.0301541 standard
0.0698711 standard
0.086239 standard
0.0694716 standard
0.0299438 standard
0.00763968 standard
1.00009 standard
0.999551 standard
0.0076036 standard
0.0298039 standard
0.069183 standard
0.0862541 standard
0.0695969 standard
0.029992 standard
0.00763178 standard
0.993899 standard
1.00005 standard
0.00759714 standard
0.0294228 standard
0.0692736 standard
0.0853106 standard
0.0692364 standard
0.0301038 standard
0.00758608 standard
1.00008 standard
0.997296 standard
0.00762104 standard
0.0297106 standard
0.0695167 standard
0.08575 standard
0.0692017 standard
0.0297133 standard
0.00761104 standard
0.999612 standard
1.0 standard
0.00763022 standard
0.0298016 standard
0.0695699 standard
0.086188 standard
0.0693635 standard
0.0298323 standard
0.00761029 standard
1.00019 standard
0.998104 standard
0.00760761 standard
0.0295754 standard
0.0691425 standard
0.0860105 standard
0.0690878 standard
0.0297688 standard
0.00762252 standard
1.00046 standard
1.0 standard
0.00762788 standard
0.0303012 standard
0.0694906 standard
0.0864263 standard
0.070004 standard
0.0300861 standard
0.00762588 standard
1.0002 standard
0.992118 standard
0.00760858 standard
0.0298379 standard
0.0688255 standard
0.0862032 standard
0.0694732 standard
0.0294888 standard
0.00758958 standard
1.00004 standard
0.989833 standard
0.00760044 standard
0.0298201 standard
0.0691355 standard
0.0855937 standard
0.068974 standard
0.0295569 standard
0.00759356 standard
0.990422 standard
1.00049 standard
0.00757808 standard
0.0294313 standard
0.0694201 standard
0.0861675 standard
0.06895 standard
0.0300033 standard
0.0075602 standard
1.00143 standard
0.996344 standard
0.00767054 standard
0.0301882 standard
0.0697845 standard
0.0868518 standard
0.0695406 standard
0.0302099 standard
0.00763438 standard
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