Difference between revisions of "Strychnine.m"
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{{DISPLAYTITLE:strychnine.m}} __NOTOC__ | {{DISPLAYTITLE:strychnine.m}} __NOTOC__ | ||
| − | 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 | + | 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, except the one-bond C18-H18b coupling, which is taken from http://dx.doi.org/10.1016/j.jmr.2014.02.003. Coordinates taken as those of the major conformer of strychnine proposed in http://dx.doi.org/10.1039/C0CC04114A |
==Syntax== | ==Syntax== | ||
Latest revision as of 10:58, 18 September 2026
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, except the one-bond C18-H18b coupling, which is taken from http://dx.doi.org/10.1016/j.jmr.2014.02.003. 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
- 13C-13C J-couplings are not provided - this file is only suitable for natural abundance 13C simulations.
- CSA tensors are not provided - relaxation theory treatments on top of this file would not account for CSA relaxation.
- 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
