If you have chemical shifts for a protein (e.g. from BMRB, or
even from your own protein and want to work under different
conditions) the following script can easily insert the assignments
into a .xpk file.
First you need to create a ppm.out file for
the chemical shifts in the following format:
16.N
120.102 1
16.HN 8.059
1
etc......
Then copy the following file to your
directory
ass.tcl
source
it using the following command at the NMRVIEW console:
source
ass.tcl
if you have placed this is a different
directory you will need to include the full path
the
following command will now allow you to assign a peak
tocass
If
it is unique the .xpk is updated.
This can also be done using
the "identify" command. However, you can make the command
loop over all peaks by issuing the following command in the NMRVIEW
console:
for {set i} {$i < 200}
{incr i} {
g $i
tocass
puts $i
}
This
will now assign all the unambiguous peaks automatically.
Any
problems see me (Mike)