Strychnine.m

The function returns Spinach input structures for the very popular spin system of strychnine, intended as a standard example and test case for NMR pulse sequence simulation. The isotropic chemical shifts and J-couplings are taken from 200 and more NMR experiments: a practical course by Berger and Braun. Coordinates taken as those of the major conformer of strychnine proposed in http://dx.doi.org/10.1039/C0CC04114A

Syntax

    [sys,inter]=strychnine(spins)

Parameters

    spins - a cell array containing the isotopes to import, e.g. {'1H','13C'}.

Outputs

    [sys,inter] - Spinach input data structures used by create.m

Examples

The following call returns the proton subsystem:

    [sys,inter]=strychnine({'1H'});

Notes

1. 13C-13C J-couplings are not provided - this file is only suitable for natural abundance 13C simulations.
2. CSA tensors are not provided - relaxation theory treatments on top of this file would not account for CSA relaxation.
3. Only shifts and coordinates are provided for 15N nuclei - there are no CSAs or J-couplings.

See also

protein.m, nuclacid.m, fatty_acid.m, allyl_pyruvate.m, create.m, dac_reaction.m, diamond_nvm_gs.m, diamond_p1.m, Import,_export,_and_visualisation

Version 2.11, authors: Ilya Kuprov, Luke Edwards