Start a new project with uncalibrated data in ARIA .tbl format:
Take a look at the following examples and use the specified formats:
Format of the 2D .tbl files:
Your .tbl file contains lines like that:
assi ( attr store1 < 4.18 and attr store1 > 4.1 )
( attr store1 < 8.725 and attr store1 > 8.685 )
6.0 0.1 0.1 peak 5 volume 0.000e+00 ppm1 4.140 ppm2 8.705
assi ( resid 26 and name HB3 )
( resid 26 and name HE21 )
6.0 0.1 0.1 peak 3417 volume 2.285e+04 ppm1 1.929 ppm2 6.905
Format of the 3D .tbl files:
Your .tbl file contains lines like that:
assi ( attr store1 < 7.886 and attr store1 > 7.806 )
(( attr store1 < 7.644 and attr store1 > 7.604 )
and bondedto ( attr store1 < 112.56 and attr store1 > 111.56))
6.0 0.1 0.1 peak 5 volume 0.000e+00 ppm1 7.846 ppm2 7.624
assi ( resid 5 and name HN )
( resid 5 and name HB# )
6.0 0.1 0.1 peak 19 volume 7.142e+05 ppm1 8.328 ppm2 1.273
Format of the 2D or 3D .ppm files:
Your .ppm file contains lines like that:
do ( store1 = 4.140 ) ( resid 1 and name HA )
- You can use either frequency windows for the assignment:
assi ( attr store1 < 7.886 and attr store1 > 7.806
or assignments to specific atoms:
assi ( resid 5 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.
- Always be careful and take a look at the generated .tbl and .list files after
each iteration
1. Edit the directory and file names: