Start a new project with already calibrated data in ARIA .tbl format:
This setup can be used to calculate structures with already calibrated
data.
Only iteration 0 will be calculated.
ARIA won't change the data files (no calibration, no merging).
Format of the .tbl files:
Your .tbl file contains lines like that:
ASSI
( segid " " and resid 14 and name HE% )
( segid " " and resid 30 and name HN )
4.500 2.500 1.000 peak 2869 weight 0.10000E+01 volume 0.54720E+04 ppm1 7.010 ppm2 8.121
OR
( segid " " and resid 14 and name HE% )
( segid " " and resid 33 and name HN )
- 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.
1. Edit the directory and file names: