Pick and assign navigating to @i-1 atoms implementation

Analysis Version 3
#1

Dear all,

I follow on Xiao’s recent Topic, and propose implementations for ssNMR that I would find helpful.
First of all, I believe what I’m trying to do is not currently possible, but I’d be happy to be corrected if wrong, and close this discussion.

I find myself often working with solid-state spectra lacking the N-H correlation plane, which makes my assignment procedure a bit different from the standard.
Let’s say I start from a CANCO, and Set up NmrResidues (very excited about the new macro! I will try it soon). I will now have in my NmrChain N, CA for residues @i, and C for @i-1.
For a bunch of other spectra (NCOCX, CANCOCX, CONCACX …) it would be fantastic if the Pick and Assign module could navigate to the coordinates of N.@i and C.@i-1. This way, as for a CANH or a CONH starting with NH-based NmrResidues, I could immediately pick all the frequencies I need.
Potentially, one could turn this into an option that allows to navigate to any chosen combination of @i-1, @i or @i+1 nuclei, if they are available. And maybe, also choose whether the marks for the other nuclei should appear (eg, if already available, having CA, CB…@i-1marks appearing in the CX axis of an NCOCX).

Thanks a lot in advance.

All the best,
Fede

#2

Hi Fede,

having done ssNMR assignments myself I am very aware that the current setup is very solution/NH focussed. And we definitely have plans to make things much more flexible. In particular, we have begun drawing up some plans for a more flexible way to create strip plots defined by the user. Once that is done, my guess is that could (relatively easily?) be incorporated into the Pick & Assign module to make that amenable to other assignment schemes (I sometimes think every ssNMR lab seems to have it’s own! :wink: ).
As for time scales - I fear this is still a bit of a way off. The design of this is meant to be relatively high up on my ToDo list, but there are still some other things that need finishing off first…

Vicky

#3

Dear Vicky,

I understand. Thank you for considering it :slight_smile:

Fede