NMR-STAR 3.1 table converter

This script converts NMR-STAR 3.1 data table to other formats for use with software that cannot read NMR-STAR 3.1 files.

As of the time of this writing, only chemical shifts tables can be converted to formats other than NMR-STAR 2.1.

Input data file must be an ASCII file containing a loop in NMR-STAR 3.1 format, starting with loop_ and ending with stop_. The program will not convert complete BMRB entries, nor files with multiple loops.

The program will convert NMR-STAR 3.1 methyl protons to IUPAC methyl pseudo-atoms (Mx, see Table 1 on p.125). For example, ALA HB1, HB2, HB3 will be converted to ALA MB and table rows will be renumbered (if necessary).

NMR-STAR 2.1 tables can be converted to NMR-STAR 3.1 using STARch file converter.

NMR-STAR 3.1 example:

    loop_
        _Atom_chem_shift.ID
        _Atom_chem_shift.Entity_assembly_ID
        _Atom_chem_shift.Entity_ID
        _Atom_chem_shift.Comp_index_ID
        _Atom_chem_shift.Seq_ID
        _Atom_chem_shift.Comp_ID
        _Atom_chem_shift.Atom_ID
        _Atom_chem_shift.Atom_type
        _Atom_chem_shift.Atom_isotope_number
        _Atom_chem_shift.Val
        _Atom_chem_shift.Val_err
        _Atom_chem_shift.Assign_fig_of_merit
        _Atom_chem_shift.Ambiguity_code
        _Atom_chem_shift.Occupancy

         1 1 1  2  2 THR HA   H  1   4.36 0.02 . 1 . 2 1 1  2  2 THR HB   H  1   4.23 0.02 . 1 .
    stop_