Abstract From the observation of solid-state 13 C NMR chemical shifts of l-alanine residues which are contained in some peptides, and the 13 C chemical shift calculations employing the coupled-Hartree—Fock method with gauge-invariant-atomic-orbital, it was found that the 13 C chemical shift of the C β-carbon in the l-alanine residue is related to the main-chain dihedral angles, φψ, but that of the C α-carbon is affected not only by dihedral angles but ...
