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:
```
"       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