SHIFTZ v1.0 - A Dihedral Angles to Chemical Shift Translator
----------------------------------------------------------------
August 1999

Author:       Alexander Nip, Haiyan Zhang
Supervisor:   David S. Wishart
Institution:  Faculty of Pharmacy and Pharmaceutical Sciences
              University of Alberta
              Edmonton, Alberta
              Canada T6G 2N8           
           
E-Mail:       dsw@redpoll.pharmacy.ualberta.ca


PURPOSE
-------
This program is written to facilitate chemical shift prediction. It is part
of an on-going effort for accurate prediction of chemical shifts from
dihedral angles. This program previously called as PHIPSI2CS v0.3.

PLATFORMS 
--------- 
The program is written in C. It could be compiled straight forwardly on Linux, 
UNIX platforms such as IRIX and SUNOS.

USAGE
-----
At the prompt type  "shiftz".
  
        
The file "infile" is expected to contain the dihedral angle information and
should have the format for example:

              1         S      0.000      2.644
              2         D    -67.369    -14.808
              3         K   -111.575     11.533
              4         I    -95.342    123.854
              5         I    -71.378    134.658
              6         H    -89.169    111.710
              7         L    -97.526    153.601
              8         T   -131.646    166.678
              9         D    -56.791    -42.105
              10        D    -74.706    -27.849
              11        S    -89.064     -6.917
              12        F    -55.517    -45.091
              13        D    -63.160    -49.853
              14        T    -58.920    -41.970
              15        D    -85.287    -29.442
              16        V   -108.660    -52.210
              17        L    -68.770    -33.195
              18        K   -104.071     16.919
              19        A    -65.590    148.287
              20        D    -90.262    123.303

The first column contain the number of residue; the second column contains
the residue type in one-letter code and the last two columns contain
respectively the phi and the psi dihedral angles. The columns are to be
separated by spaces. If no file is specified, the program reads from the
standard input (stdin) and so it can be used as a filter.

Distribution
------------
This distribution contains the following files and directories:

    INSTALL  -  a description of installation
    README   -  this file
    dbase/   -  database files essential to program operation
    rc/      -  program resource file
    src/     -  program source codes


INSTALL
-------
Please refer to the file INSTALL included in this directory.


ACKNOWLEDGEMENT
---------------
This work is supported by a fellowship from MRC and PMAC.


BUG REPORTS
-----------
Please send bug report or further inquiries to David Wishart

             dsw@redpoll.pharmacy.ualberta.ca