xplor not reading CaCb shifts

Barbara A. Lyons blyons at zoo.uvm.edu
Tue Apr 2 10:02:22 EST 2002

Dear Group -

Has anyone had the problem of xplor ignoring the CaCb chemical shifts 
file when running anneal.inp, even though the chem. shift file is 
included thus?

in anneal.inp:

{=============== alpha/beta carbon chemical shift data ================}

{* Class 1 *}

{* carbon, alpha and beta, chemical shift restraints file *}
{===>} nmr.carb.file.1="grb7sh2_cacb_shifts.tbl";
{* carbon, alpha and beta, chemical shift restraint potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.carb.pot.1="harmonic";
{* carbon, alpha and beta, chemical shift restraint force value *}
{===>} nmr.carb.force.1=0.5;

Anneal.out gives no errors and appears to be accessing readcarb, etc. - 
but it is pretty obvious that the CaCb chemical shift data is not being 
used. Am I missing a flag somewhere? Also, how does one handle 
unassigned Ca's and/or Cb's in the CaCb_shift file - just leave them blank?

Thanks in advance,


Barbara A. Lyons
University of Vermont
Burlington, VT 05405


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