Subject: Re: NMR Spectra Prediction
From: Tom Goddard
Date: Oct 11, 2006

Previous: 219

Hi Fil,

No software can currently predict chemical shifts from a PDB model
with good accuracy -- the calculations to model the magnetic
environment of atoms in a large protein have so far proved too
difficult. So no software can make an NMR spectrum with just a PDB
model and get the peaks in the right positions. Predicting peak
intensities is possible although Sparky does not do it. A program
called CORMA (http://picasso.ucsf.edu/mardihome.html) can predict the
peak intensities for some types of spectra. Sparky is able to take
the text file list of peak intensities that CORMA produces, and use
the chemical shifts from assignments in Sparky to make a predicted
spectrum that can be overlaid with an experimental spectrum.
http://www.cgl.ucsf.edu/home/sparky/manual/extensions.html#CormaSpectrum

Tom

--- In nmr_sparky@yahoogroups.com , prischi2 prischi2@... wrote:

Hi, this is my first message in this forum! The question Ive for you
is: can I predict an NMR spectra from a protein structure (PDB file)
with Sparky or other softwares?
Thank you!
Fil