AMBER Archive (2006)

Subject: Re: AMBER: chemical shift restrains

From: David A. Case (
Date: Sun Oct 01 2006 - 08:35:01 CDT

On Tue, Sep 26, 2006, Emilia Sikorska wrote:

> I want to use the chemical shifts restraints (proton and carbon) along
> with time-averaged distance and angle constraints. Can I use chemical
> shifts found in NMR spectra measured in DMSO or it is possible only for
> aqueous solution? Is the &shf namelist similar to &pcshf one given as an
> example in AMBER8 manual?

Note that shift restraints are only available for protons in proteins and
nucleic acids (although with a little tweaking, you can make predictions for
ligands bound to proteins.) I'm not sure how big the DMSO effects would be,
but that has not been tested.

The &shf namelist is described in the manual, so I am not sure what you are
really asking with your final question.


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