Linking an NMR chain to a sequence

The -1 shifts from the first NMR residue are not considered while linking an NMR chain. Even if they have a very unique shift.
Especially for short fragments this could help a lot in finding the correct assignment.

Also for an assigned NMR chain there is still a -1 residue.
Wouldn’t it make more sense if the -1 residue is merged with the actual residue?
I always have this problem while assigning the sidechain of a Proline or the end of a chain where I do not have a 15N peak to match.
It could also help in the assignment inspector module to see if two residues are correctly linked.

On the issue of merging -1 residues: have a look at a discussion of this and the reasons why we don’t do this automatically at

Basically the problem is that it is not un-doable. So you should only do it when you are absolutely sure of things.

I’m not quite sure what you mean with “linking an NMR chain”.
I think there may be an issue the -1 shifts of the first NmrResidue are not considered when trying to match Amino Acid types and match the NmrChain to the sequence. Is that what you mean? I’ll see if we can dig into that one.

Vicky

Yes that is what i mean!

I also understand that right now merging would be undoable.
But you could implement some value from which NmrResidue one shift came. Like a parent NmrResidue. And if you un-assign this residue all shifts could go back to their parent NmrResidues.

Nice idea (and I like the term ‘parent NmrResidue’!). I’ll suggest it when we talk through some ‘philosophical’ ideas for the program next month.

Vicky