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:

    "       0   0.00   0.00   0.00   0.00   0.00\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

See Also