Chemical Shift File

Name

*.chsft, *.chsft_in 

Format

Chemical shift data is stored in records one on each line. The records are column-oriented. The fields in each record are as follows:

Fields of chemical shift records

Description 	 Data type 	            Columns 	
Amino acid code  1- or 3- letter string     1-3
Residue number 	 decimal 		    5-8
C shift 	 float 			    10-15
CA shift 	 float 	                    17-22
CB shift 	 float 	                    24-29
HA shift 	 float 	                    31-36
N shift 	 float 	                    38-43

Notes:

• Amino acid codes are as specified by IUPAC.
• Residue ids are positions as indicated in the PDB file.
• Atom types are as indicated in the PDB file.
• An unknown chemical shift value is represented by the value 9999.00.
• For those familiar with printf each line is encoded as follows: "%3s %4d %6.2f %6.2f %6.2f %6.2f %6.2f\n"

Example

Chemical shift input :

  M    1  170.54   54.45   33.27    4.23 9999.00
  Q    2  175.92   55.08   30.76    5.25  123.22
  I    3  172.45   59.57   42.21    4.21  115.34
  F    4  175.32   55.21   41.48    5.63  118.11
  V    5  174.87   60.62   34.23    4.72  121.00

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