Back calculating NOES from structure

Analysis Version 3
1

Hey.

So I have an NMR structure ensemble from ARIA and Im looking to back calculate NOES from one of the structures in the ensemble.

Is this possible in v3? If so where can I find the module?

Apologies if this is obvious.

Thanks.

2

Hi Joe,

At the moment we do not have a module for this. The plan is, of course, to develop it, but to provide all functionality we would want is quite complicated.

BW,
Eliza

3

Not a problem. Its understandable. Thanks for the reply.

4

You should however be able to export nef restraints and back calculate in V2 ?

And then upgrade the project to V3 or do NEF again to read the data back in?

Vicky or someone will correct me if I am wrong!

Regards
Gary

Dr Gary S Thompson NMR Facility Manager
CCPN CoI & Working Group Member
Wellcome Trust Biomolecular NMR Facility
School of Natural Sciences
University of Kent, Canterbury, Kent, England, CT2 7NZ

:telephone::01227 82 7117
:envelope:: g.s.thompson@kent.ac.uk
orchid: ORCID