Start a new project with uncalibrated data:
This setup uses files in the CNS format (ASSIgn statement) and in a Regine
output format.
Take a look at the following examples and use the specified formats:
Format of the 2D Regine files:
Your Regine peak file contains lines like with 5 columns:
1 8.535 5.528 13449000 310650000
2 8.534 1.953 16301000 385720000
3 9.405 5.329 7526900 160030000
with the columns:
peakNumber ppmProt1 ppmProt2 Intensity Volume
Format of the 3D Regine files:
Your .tbl file contains lines like with 6 columns:
1 117.566 8.535 5.528 13449000 310650000
2 117.582 8.534 1.953 16301000 385720000
3 123.610 9.405 5.329 7526900 160030000
with the columns:
peakNumber ppmHet1 ppmProt1 ppmProt2 Intensity Volume
Format of the 4D Regine files:
Your .tbl file contains lines like with 7 columns:
1 117.566 8.535 51.435 5.528 13449000 310650000
2 117.582 8.534 45.235 1.953 16301000 385720000
3 123.610 9.405 50.435 5.329 7526900 160030000
with the columns:
peakNumber ppmHet1 ppmProt1 ppmHet2 ppmProt2 Intensity Volume
Format of the ppm files:
Your ppm file contains lines like that:
Glu 132 C 176.955
with the columns:
3-lettercode residueNumber atomName ppm
- You need to specify a sequence as a sequence file or as a PDB file.
A sequence file should only contain amino acids in 3-letter code
(with spaces or linebreaks as dividers) like that:
ASP
GLU
GLY
TRP
- The segid must have 4 characters or must be blank.
- You have to specify absolute paths for all files and directories.
- Don't use pathnames with more than 80 characters (otherwise CNS will complain).
- Unused fields should be blank.
- Always be careful and take a look at the generated .tbl and .list files
1. Edit the directory and file names: