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)

Beta-alanine

Simulation outputs:

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00562
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
pKa 3.55(B-alanine)
pKa 10.24(B-alanine)
Note 1 9,10 assigned using qm

Sample description:

Compound Type Concentration
beta-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 2.543 -12.4 5.792 6.094
8 0 2.543 7.275 7.724
9 0 0 3.163 -12.4
10 0 0 0 3.163

Spectra

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

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PPM Amplitude Peak Type
0.479812 standard
1.00061 standard
0.527108 standard
0.524 standard
0.987757 standard
0.490715 standard
0.248871 standard
0.301747 standard
0.412495 standard
1.0 standard
0.876745 standard
0.921906 standard
0.901671 standard
0.841806 standard
0.97311 standard
0.417751 standard
0.303154 standard
0.252039 standard
0.317116 standard
0.343917 standard
1.00001 standard
0.808541 standard
0.777701 standard
0.761337 standard
0.983355 standard
0.349532 standard
0.324594 standard
0.354244 standard
0.368158 standard
1.00001 standard
0.75186 standard
0.71238 standard
0.987845 standard
0.379932 standard
0.368307 standard
0.365754 standard
0.375229 standard
1.00001 standard
0.721719 standard
0.687527 standard
0.988078 standard
0.389014 standard
0.382117 standard
0.376723 standard
0.382566 standard
1.00001 standard
0.696948 standard
0.66899 standard
0.996238 standard
0.401129 standard
0.439163 standard
1.00011 standard
0.586741 standard
0.572797 standard
0.993948 standard
0.45486 standard
0.45731 standard
1.00024 standard
0.55379 standard
0.546328 standard
0.99377 standard
0.471293 standard
0.471667 standard
1.00065 standard
0.542666 standard
0.535691 standard
0.999172 standard
0.482042 standard
0.479806 standard
1.00061 standard
0.527103 standard
0.52399 standard
0.987752 standard
0.490716 standard
0.482645 standard
1.00044 standard
0.518245 standard
0.517414 standard
0.989448 standard
0.494391 standard
0.490317 standard
1.0006 standard
0.516253 standard
0.513319 standard
0.989795 standard
0.501316 standard
0.493068 standard
1.00069 standard
0.512848 standard
0.509222 standard
0.993579 standard
0.505528 standard
0.492406 standard
1.00075 standard
0.506452 standard
0.510322 standard
0.993926 standard
0.498208 standard
0.498918 standard
1.00093 standard
0.506786 standard
0.506461 standard
0.993329 standard
0.506602 standard
0.498254 standard
1.00103 standard
0.507009 standard
0.506441 standard
0.992978 standard
0.506589 standard
0.497636 standard
1.00113 standard
0.50732 standard
0.506492 standard
0.992611 standard
0.506651 standard
0.496076 standard
1.00134 standard
0.507764 standard
0.506416 standard
0.993792 standard
0.5065 standard
0.5043 standard
0.999386 standard
0.508495 standard
0.510586 standard
1.00043 standard
0.510484 standard
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