=======================
 seq2shift.awk 
=======================
#!/usr/bin/gawk -f
#
#@ fill shift list with chemical shift statistics 
#@ from a database , currently the cyana lib file.
#
# a sequance file [ 3 letter[+/-] , first line may contain res number 
# ALA 12 
# ASP-
# etc..
#
# 
# #              default/other
# [-v] keepcharge =    0|1    # keep charge of residue in input [LYS+ etc]
# [-v] addcharge  =    0|1    # keep charge of residue in input [LYS+ etc]
# [-v] nocharge =      0|1    # remove charge
# [-v] expandmethyls = 0|1    # expand methyl group peudo atoms
# [-v] removepseudo =  1|0    # expand methyl group peudo atoms
# [-v] keeppseudo   =  0|1    # expand methyl group peudo atoms
#
# [-v] sigma=2                # multiply rms with sigma for output ppm margins
# 
# [-v] ref=dss                 # ppm reference dss,bruk
# [-v] dc=-2.66                # for dss: dc=0 ; bruk
#                              # for bruk: dc=-2.66             
# [-v] bmrb         =   0|1    # read shifts from shiftstatfile otherwise use cyanalib
# [-v] showlib =        0|1    # show lbirary values that were read in
# [-v] shiftstatfile=filename  # default: shiftstatfile="/home/spine/DOCS/reference_data/statsel.txt"
#
# [-v] cyana = cyana 
# [-v] out=aria|cyana|dyana|xeasy
#           [cd]yana|xeasy : hb2,hb3 nomenclature [default]
#           aria           : hb1,hb2 nomenclature