Calculate the scalar coupling between HN and C_beta.
This function does not take into account periodic boundary conditions (it will give spurious results if the three atoms which make up any angle jump across a PBC (are not “wholed”))
Trajectory to compute J3_HN_CB for
- modelstring, optional, default=”Bax2007”
Which scalar coupling model to use. Must be one of Bax2007
- indicesnp.ndarray, shape=(n_phi, 4), dtype=int
Atom indices (zero-based) of the phi dihedrals
- Jnp.ndarray, shape=(n_frames, n_phi)
Scalar couplings (J3_HN_CB, in [Hz]) of this trajectory. J[k] corresponds to the phi dihedral associated with atoms indices[k]
The coefficients are taken from the references below–please cite them.
Hu, J. S., & Bax, A. “Determination of Ï and Î¾1 Angles in Proteins from 13C-13C Three-Bond J Couplings Measured by Three-Dimensional Heteronuclear NMR. How Planar Is the Peptide Bond?.” J. Am. Chem. Soc., 119(27), 6360-6368 (1997)