From:	Mark Forster <mforster "-at-" nibsc.ac.uk>
Date:	Fri, 19 Mar 1999 10:10:18 +0000
Subject:	Re: CCL:G:NMR shifts for amino acids

Dear Govindan

Eric Oldfield has done some very nice work in computing the shielding /
chemical shift tensor for 13C, 15N and 19F as a function of amino acid
conformation.

A review article that discusses applications to proteins can be found in

       J. Biol. NMR, vol 5, 217-225 (1995).

Govindan Subramanian wrote:

> Dear CCL'ers
>         I am looking for literature references that has dealt with the
comparison of
> computed vs experimental proton, carbon shifts for amino-acids and
polypeptides.
> Pointers to the choice of basis sets, the effects of solvents and the
reliability
> of the results are also welcome.
> I am currently using the GIAO method implemented in Gaussian9x.
> Will summarize if there are sufficient responses.  Thanks
> -subramanian.g
>
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--

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms,
  Hertfordshire EN6 3QG, United Kingdom.

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