Merge NmrChains

Analysis Version 3
#1

Hello,

is there a way to merge NMR Chains? 
A bit of context: I currently have two different chains for the same protein, one created when I imported a .str file from BMRB (i.e. `NC:1`, with NMR Atoms Ca, Cb, ..) and one created when I used a macro to predict peaks (i.e. `NC:A`, with NMR atoms H, N..) and which contains the newly assigned atoms (Ha). Now, I would need a single one with all the NMR Atoms, in order to use this in my next Pick and Assign step (in which I need Ca, Cb from 1 and Ha from A). 


Many thanks!

Federico

#2

Hi Federico,

At the moment you can`t merge NmrChains, only NmrResidues. So you could in theory do this by hand for each NmrResidue affected (double click on an NmrResidue and then change the chain and/or sequence code). In practice, of course, this would be very tedious, so best to do it with a macro, e.g.

Python
  1. nc1 = project.getByPid(`NC:1`)
  2. nca = project.getByPid(`NC:A`)
  3.  
  4. for nmra in nca.nmrResidues:
  5.     for nmr1 in nc1.nmrResidues:
  6.         if nmra.sequenceCode == nmr1.sequenceCode:
  7.             nmra.mergeNmrResidues(nmr1)



This merges the NC:1 chain into the NC:A chain. It`ll take a little while to run, but you can see the progress in the terminal.

For general info on how to run Macros in Analysis see https://www.ccpn.ac.uk/manual/v3/RunningMacros.html .

Vicky