Theoretical variation of the H alpha chemical shift in acetyl-glycyl-N-methylamide and oligoglycines with molecular conformation and environment.

@article{Gresh1990TheoreticalVO,
  title={Theoretical variation of the H alpha chemical shift in acetyl-glycyl-N-methylamide and oligoglycines with molecular conformation and environment.},
  author={Nohad Gresh and Claude Giessner-Prettre},
  journal={Biochemical and biophysical research communications},
  year={1990},
  volume={171 3},
  pages={
          1211-6
        }
}
The sum of the magnetic anisotropy and polarization contributions to the magnetic shielding constants of the alpha protons is calculated as a function of the torsion angles about the NC alpha (phi) and C alpha C' (psi) bonds of the dipeptide. The results show that the polarization or electric field effect is several fold larger than the magnetic anisotropy contribution. The calculated variations are large enough to account for the spread of the values measured for these protons in peptides and… CONTINUE READING
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