Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data.
Edison AS, Markley JL, Weinhold F.
Edison AS, et al.
J Biomol NMR. 1994 Jul;4(4):519-42. doi: 10.1007/BF00156618.
J Biomol NMR. 1994.
PMID: 8075539
We present ab initio calculations of the Fermi contact term and experimental correlations of six coupling constants, 3JHNH alpha, 1JC alpha H alpha, 2JC'H alpha, 1JC alpha N, 2JC alpha N and 1JC'N, in a peptide as functions of the backbone dihedral angles, phi and psi. Giv …
We present ab initio calculations of the Fermi contact term and experimental correlations of six coupling constants, 3JHNH alpha, 1JC alpha …