Strychnine.m

From Spinach Documentation Wiki
Revision as of 20:00, 10 January 2016 by Kuprov (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

Spin system of strychnine. Isotropic chemical shifts and J-couplings are taken from "200 and more NMR experiments: a practical course" by by Berger and Braun. Coordinates taken as those of the major confor- mer of strychnine proposed in http://dx.doi.org/10.1039/C0CC04114A Syntax:

                 [sys,inter]=strychnine(spins)

The 'spins' parameter is a cell array containing the isotopes to im- port, e.g. {'1H','13C'}.

Note: 13C-13C J-couplings are not provided - this file is only suitable for natural abundance 13C simulations.

Note: CSA tensors are not provided - relaxation theory treatments on top of this file would not account for CSA relaxation.

Note: only shifts and coordinates are provided for 15N nuclei.