Start a new ARIA project with PIPP data:
1. Edit the directory names:
- Specify a PIPP .shifts files for every spectrum (for the chemical shifts).
- Specify a PIPP .PCK file for every spectrum (for the NOEs).
- Please take a look at your .PCK files first before filling out the following form.
You have to specify in which column (counted from left to right and from 1 to 4)
the heteronuclei and protons can be found and if the columns labelled
belong to the heteronucelus1/proton1 or heteronucleus2/proton2.
- In the 2D case both heteronuclei have to be set to
In the 3D case the heteronucleus 2 has to be set to
- The PPMD values are the deltas for the chemical shifts which build the frequency windows for
the assignment of the NOE peaks.
They have to be specified for every used frequency of all the spectra.
- You need to specify a sequence as a sequence file or as a PDB file.
A sequence file should be in the PIPP stapp.par format or should
only contain amino acids in 3-letter code
(with spaces or linebreaks as dividers) like that:
- 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 (e.g. for the .PDK and .shifts files) should be blank.
- Always be careful and take a look at the generated .tbl files in the corresponding spectrum directory.