paramagpy.metal.Metal.atom_pcs¶

Metal.atom_pcs(atom, racs=False, rads=False)[source]¶

Calculate the psuedo-contact shift at the given atom

Parameters

atom (biopython atom object) – must have ‘position’ attribute
racs (bool (optional)) – when True, RACS (residual anisotropic chemical shielding) correction is included. Default is False
rads (bool (optional)) – when True, RADS (residual anisotropic dipolar shielding) correction is included. Defualt is False

Returns

pcs – the pseudo-contact shift in parts-per-million (ppm)

Return type

float