Hi,
A few more small things:
1) We separated residue names into different columns. Example: ARG1N-HN
became ARG 1 N-HN because residue names weren't recognized.
Although not very nice - I would not recommend going this way - this
format should work as the 'generic' format. You would have to remove
all header lines so that relax doesn't mistake this for a Sparky peak
list. You would then specify res_num_col=2 (the residue name is
redundant, so doesn't need to be specified). For your Trp indole NH
data, you would need to load those spins:
relax> structure.load_spins(spin_id='@NE1', ave_pos=True)
and also remove the hyphen from between the two atom names. Then also
specify the spin name column with spin_name_col=3 (the spin number is
not needed).
2) We got rid of column titles, which yielded an error.
This will confuse relax, it will think that it is the generic
formatted peak list with whitespace between all elements.
3) We also got rid of the 'none' qualifier in the lists and replaced them by
zeros. However, as per your last email, we might just get rid of those
residues altogether.
Why is there 'none' in your Sparky peak lists? Sparky, as far as I
know, does not create peak lists with 'none' elements.
4) We added columns for the molecule name and the spin id, but those didn't
change anything.
These are all alternatives. To give the user the most flexibility
possible, relax does not enforce any format (just that it should match
the PDB, if you are using the PDB file for info). There's no need for
the molecule name, unless you're working with some form of complex.
The spin ID is useful only in some scripting instances. All of the
column arguments apply only for the generic formatted peak list and
will be ignored when a Sparky peak list is detected.
Regards,
Edward
Re: R1, R2 and/or NOE Analysis with relax