One-Bond Coupling Restraints

A correlation has been observed between alpha proton-alpha carbon one-bond scalar couplings and the backbone angle, psi. A potential term to incorporate this as a restraint has been added to XPLOR. This restraint has not been useful in practice, but has been preserved for historical reasons. A description of the correlation is provided in Vuister, Delaglio, and Bax (1993).


Xplor-NIH 2023-11-10