Strychnine.m

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Spin system of strychnine.

Syntax

    [sys,inter]=strychnine(spins)

Description

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

Arguments

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

Returns

    [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

dilute.m, create.m, protein.m, nuclacid.m


Revision 3284, authors: Ilya Kuprov, Luke Edwards