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)

R-Lactate

Simulation outputs:

InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00805
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
R-Lactate Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

7 8 9 10
7 1.315 -12.5 -12.5 7.05
8 0 1.315 -12.5 7.022
9 0 0 1.315 7.03
10 0 0 0 4.098

Spectra

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

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PPM Amplitude Peak Type
1.00015 standard
1.0001 standard
0.0881308 standard
0.251844 standard
0.251939 standard
0.0881729 standard
0.879683 standard
1.0 standard
0.10133 standard
0.233659 standard
0.210037 standard
0.07108 standard
0.920784 standard
1.00001 standard
0.0963444 standard
0.243416 standard
0.225698 standard
0.076034 standard
0.942099 standard
1.0 standard
0.0941032 standard
0.246535 standard
0.234153 standard
0.0788117 standard
0.950057 standard
1.0 standard
0.093427 standard
0.246875 standard
0.237393 standard
0.0798082 standard
0.957873 standard
1.00001 standard
0.092959 standard
0.246855 standard
0.240687 standard
0.080718 standard
0.993533 standard
1.0 standard
0.0878878 standard
0.247646 standard
0.253356 standard
0.0879719 standard
1.00003 standard
1.00003 standard
0.0881649 standard
0.251634 standard
0.251829 standard
0.0881961 standard
1.00015 standard
1.0001 standard
0.0881338 standard
0.251846 standard
0.25194 standard
0.0881759 standard
1.00001 standard
0.999567 standard
0.0880828 standard
0.251954 standard
0.251701 standard
0.0881099 standard
1.00001 standard
1.00001 standard
0.0881662 standard
0.251888 standard
0.252068 standard
0.0881341 standard
1.00001 standard
0.99898 standard
0.0881681 standard
0.252128 standard
0.251853 standard
0.0880948 standard
0.999017 standard
1.00001 standard
0.0881371 standard
0.251759 standard
0.252064 standard
0.0881763 standard
0.99888 standard
1.00001 standard
0.0881452 standard
0.251715 standard
0.252029 standard
0.0880618 standard
0.998308 standard
1.00001 standard
0.0880689 standard
0.251992 standard
0.251992 standard
0.0880689 standard
1.00001 standard
1.00001 standard
0.0881824 standard
0.251979 standard
0.251941 standard
0.0880338 standard
1.00082 standard
1.00082 standard
0.088351 standard
0.25277 standard
0.25277 standard
0.088351 standard
1.00001 standard
1.00001 standard
0.0881684 standard
0.251958 standard
0.251958 standard
0.0881684 standard
1.00001 standard
1.00001 standard
0.0881905 standard
0.25194 standard
0.25194 standard
0.0881905 standard
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