Difference between revisions of "Strychnine.m"
(→See also) |
|||
| Line 1: | Line 1: | ||
| − | + | {{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 | ||
==Syntax== | ==Syntax== | ||
[sys,inter]=strychnine(spins) | [sys,inter]=strychnine(spins) | ||
| − | |||
| − | |||
| − | |||
==Arguments== | ==Arguments== | ||
| Line 12: | Line 10: | ||
spins - a cell array containing the isotopes to import, e.g. {'1H','13C'}. | spins - a cell array containing the isotopes to import, e.g. {'1H','13C'}. | ||
| − | == | + | ==Outputs== |
[sys,inter] - Spinach input data structures used by [[create.m]] | [sys,inter] - Spinach input data structures used by [[create.m]] | ||
| Line 27: | Line 25: | ||
==See also== | ==See also== | ||
| − | [[protein.m]], [[nuclacid.m]], [[fatty_acid.m]] | + | [[protein.m]], [[nuclacid.m]], [[fatty_acid.m]], [[allyl_pyruvate.m]] |
| − | '' | + | ''Version 2.9, authors: [[Ilya Kuprov]], [[Luke Edwards]]'' |
Revision as of 17:12, 6 May 2024
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)
Arguments
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
Version 2.9, authors: Ilya Kuprov, Luke Edwards
