Hello,
I'm working on a set of 3 spectra to assign the backbone of a protein
: N-HSQC, HNcoCACB and HNCACB. I picked the 3D spectra manually
with the "Pick and Assign from root" menu and then used "Assign roots
resonances" in this menu to propagate the spin systems names to my 3D
peaks. So, for each spin system, I have no more than 2 peaks picked in
the HNCACB spectra (intra residual) and 2 picked in the HNcoCACB
spectra (from the previous residue). The resonances have not been
assigned so I only have N and H shifts in "Resonance : Resonances".
Since my CA peaks are positive and my CB negative, the identification
of peaks type (CA vs CB) is straightforward, as well as their "nature"
(intra vs previous). Is there any automated way in ccpNmr to set the
peaks types and "nature" from this state ?
I've tried the "Assignment : Automated Seq. Assignment : Spin Systems
: Find Resonances From Peaks" procedure. The result is close to what
I'm looking for but on the one hand this procedure ask for Peak-Peak
Match Tolerances that are not necessary in my umambiguous case and on
the other hand I saw many mistakes in my case, for instance most of my
positive intra residual CA glycine peaks are identified as CB.
Any help would be very appreciated,
Cheers,
Matthieu BENOIT
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