Guess j pro.m

A reasonable attempt at a function that guesses and assigns all J-couplings in a protein.

Syntax

    jmatrix=guess_j_pro(resnums,resnames,labels,coords)

Description

This function assigns J-couplings in proteins from atomic coordinates using semiempirical estimates. It is a graph-theoretical estimator with the following stages:

1. The molecular bonding graph is partitioned into connected subgraphs of size two, and one-bond J-couplings are assigned from a complete database of atom pairs. Our experienceindicates that there are fewer than 100 unique connected atom pairs in regular proteins, and that most one-bond J-couplings within those pairs can be either found in the literature, or measured in individual amino acids, or estimated with sufficient accuracy using electronic structure theory software.
2. The molecular bonding graph is partitioned into connected subgraphs of size three, and two-bond J-couplings assigned from a complete database of connected atom triples. The number of unique connected atom triples in proteins is also reasonable – fewer than 150 in regular proteins, a small enough number for an exhaustive list to be compiled from experiments, literature and electronic structure theory estimates.
3. The molecular bonding graph is partitioned into sequentially connected subgraphs of size four and dihedral angles are computed from atomic coordinates, allowing three-bond J-couplings to be assigned from a complete database of Karplus curves. Karplus curves are a well-researched topic, with specific data available for the backbone and less accurate generic curves available for the rest of the structure. The number of unique sequentially connected atom quartets found in proteins (fewer than 300, many belonging to similar structural types) is sufficiently small for a complete database of Karplus curves to be compiled from literature data, experiments, and electronic structure theory estimates.

J-couplings across more than three bonds are ignored.