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)

DL-Alanine

Simulation outputs:

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01447
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
pKa 2.34(L-alanine)
pKa 9.87(L-alanine)
Note 1 None

Sample description:

Compound Type Concentration
DL-alanine 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
7 1.466 -12.5 -12.5 7.134
8 0 1.466 -12.5 7.134
9 0 0 1.466 7.134
10 0 0 0 3.767

Spectra

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

Help

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PPM Amplitude Peak Type
1.0004 standard
1.0004 standard
0.0850773 standard
0.250741 standard
0.250747 standard
0.0850943 standard
0.827717 standard
1.0 standard
0.106795 standard
0.209569 standard
0.183329 standard
0.0679143 standard
0.89136 standard
1.00001 standard
0.0978532 standard
0.221815 standard
0.203148 standard
0.0722963 standard
0.922785 standard
1.00001 standard
0.0939813 standard
0.230704 standard
0.217716 standard
0.0748873 standard
0.928944 standard
1.00003 standard
0.0927143 standard
0.234291 standard
0.22177 standard
0.0757603 standard
0.939528 standard
1.00001 standard
0.0917403 standard
0.23718 standard
0.225512 standard
0.0764883 standard
0.990597 standard
1.0 standard
0.0850103 standard
0.238127 standard
0.250808 standard
0.0850793 standard
1.0 standard
0.998271 standard
0.0850333 standard
0.245066 standard
0.24878 standard
0.0850473 standard
1.0 standard
1.0 standard
0.0851373 standard
0.250196 standard
0.250276 standard
0.0851443 standard
1.00045 standard
0.995137 standard
0.0851023 standard
0.25034 standard
0.247947 standard
0.0850813 standard
1.00059 standard
1.00057 standard
0.0851393 standard
0.250738 standard
0.250758 standard
0.0851603 standard
1.0 standard
0.99796 standard
0.0850043 standard
0.250047 standard
0.250066 standard
0.0849923 standard
0.996987 standard
1.0 standard
0.0849323 standard
0.250437 standard
0.250681 standard
0.0849333 standard
0.996596 standard
1.0 standard
0.0849023 standard
0.246045 standard
0.250661 standard
0.0849263 standard
0.995686 standard
1.0 standard
0.0849243 standard
0.249406 standard
0.250682 standard
0.0849313 standard
0.995194 standard
1.0 standard
0.0849123 standard
0.2499 standard
0.250674 standard
0.0849663 standard
0.994669 standard
1.0 standard
0.0849303 standard
0.250678 standard
0.249075 standard
0.0849223 standard
1.0 standard
0.999996 standard
0.0849563 standard
0.250672 standard
0.248741 standard
0.0849183 standard
0.999667 standard
1.0 standard
0.0849543 standard
0.250496 standard
0.247952 standard
0.0849103 standard
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