#!/usr/bin/awk -f
#
# Chemical Shift Index Table
# --------------------------
# This script makes a chemical shift index table from
# your NMRView sequence and assignment files using the
# chemical shift index reference tables from NMRView.
#
# Usage: csitab.awk protein.seq ppm.out CA C HA CB
#
# The protein.seq is standard NMRView format 3-letter
# listing of your sequence with one residue per line.
#
# The ppm.out is the standard output from the Assignment
# module with first word defining the residue number and
# atom label, ie: #.lab, and the second word defining the
# assigned ppm value.
#
# The remaining arguments are the atom labels that you want
# to appear in the table.  Nothing fancy here yet.  You have
# to explicitly define each label which will result in a 
# corresponding column for the chemical shift index for that label.
# The labels must match the csi files used by NMRView.
#
#
BEGIN {
	res = 0
# Read ppm.out file and store in 2D array
	while( getline < ARGV[2] > 0) {
	        sub(/HA2/,"HA")
		split($1,tmp,".")
                assign[tmp[1], tmp[2]] = $2
#		print tmp[1], tmp[2], assign[tmp[1], tmp[2]]
        }
        delete ARGV[2]
        printf("%3s %3s ", "#", "Num")
# Read label arguments
        for( j = 3; j < ARGC; j++) {
		label[++col] = ARGV[j]
                delete ARGV[j]
                printf("%7s ", label[col])
#               print col, label[col]
# Read csi tables from NMRView
                table = ENVIRON["NMRVIEW4HOME"]"/amino/"tolower(label[col])
		while( getline < table > 0) {
# Convert to 3-letter for lookup
			if($0!~/^#/) {
				sub(/A/,"ala")
                        sub(/B/,"csh")
				sub(/C/,"cys")
				sub(/D/,"asp")
				sub(/E/,"glu")
				sub(/F/,"phe")
				sub(/G/,"gly")
				sub(/H/,"his")
				sub(/I/,"ile")
				sub(/K/,"lys")
				sub(/L/,"leu")
				sub(/M/,"MET")
				sub(/N/,"asn")
				sub(/P/,"pro")
				sub(/Q/,"gln")
				sub(/R/,"arg")
				sub(/S/,"ser")
				sub(/T/,"thr")
				sub(/V/,"val")
				sub(/W/,"trp")
				sub(/Y/,"tyr")
# Convert to uppercase to match assignment table
				ref = toupper($1)
# Create 2D array for lookup table
				csi[col, ref] = $2
			}
#			print col, ref, csi[col, ref]
		}
	}
        print ""
}
# Capitlaize residue name
$0 !~ /^$/ {residue[++res] = toupper($1)}
END {
	for( i = 1; i <= res; i++ ) {
# Print residue name and number

{

        if (residue[i] == "ALA") residue1[i]="A"
      else if (residue[i] == "CYS") residue1[i]="C"
     else if (residue[i] == "ASP") residue1[i]="D"
          else if (residue[i] == "GLU") residue1[i]="E"
          else if (residue[i] == "PHE") residue1[i]="F"
         else if (residue[i] == "GLY") residue1[i]="G"
        else if (residue[i] == "HIS") residue1[i]="H"
        else if (residue[i] == "ILE") residue1[i]="I"
        else if (residue[i] == "LYS") residue1[i]="K"
        else if (residue[i] == "LEU") residue1[i]="L"
        else if (residue[i] == "MET") residue1[i]="M"
        else if (residue[i] == "ASN") residue1[i]="N"
        else if (residue[i] == "PRO") residue1[i]="P"
       else if (residue[i] == "GLN") residue1[i]="Q"
       else if (residue[i] == "ARG") residue1[i]="R"
       else if (residue[i] == "SER") residue1[i]="S"
       else if (residue[i] == "THR") residue1[i]="T"
       else if (residue[i] == "VAL") residue1[i]="V"
       else if (residue[i] == "TRP") residue1[i]="W"
       else if (residue[i] == "TYR") residue1[i]="Y"



}


		printf("%3d %3s ",  i, residue1[i])


# Print csi from 2D array for each label
                for( k = 1; k <= col; k++) {
                        if ( assign[i, label[k]] == 0.000)
				printf("%7s ","0")
			else {
# Subtract csi reference from assigned resonance
				dif = assign[i, label[k]] - csi[k, residue[i]]
	#			printf("%7.3f ", dif)
				printf("%7.2f ", assign[i, label[k]])
			}
                }
		print ""
	}
}