Component vicinal coupling constants for calculating side-chain conformations in amino acids.
The averaged proton-proton torsion angles for the three side-chain rotamers in amino acids are calculated from a statistical analysis of X-ray structures of side-chain fragments. In combination with a generalized Karplus equation the limiting coupling constants for the rotamers are calculated. The presently deduced sets are compared with published sets of limiting coupling constants.
D000596:Amino Acids; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D013237:Stereoisomerism; D014961:X-Ray Diffraction / Q000379:methods
D000596:Amino Acids