Rapid reassignment of the NmrChain across a spectrum

Analysis Version 3
#1

Hello,

I am new to using CcpNmr v3 and would be grateful for help with reassigning NmrChains.

I’m working on a project with multiple 2D and 3D experiments at a series of titration points. For this I have created a different Chain/NmrChain for each titration point because the protein structure differs slightly at each point. Ultimately, I would like to analyse the protein structure at each titration point.

Initially I’m rapidly transferring peak assignments between spectra in the titration series, with all assigned to the same NmrChain.
I’d then like to have a quick way of changing the NmrChain assignment for all the peaks in a spectrum at a particular titration point to the relevant NmrChain. i.e. retain the residue/atom assignment for each peak but change the NmrChain.

Is there a way of doing this NmrChain reassignment quickly in CcpNmr v3? Or a macro I could use to achieve this?

Thank you in advance.

Kind regards,

Esther

#2

Hi Esther,

I realise this isn’t actually documented particularly well at the moment (will add this to the ToDo list!), but the way to deal with having different conformations/structures under different conditions (i.e. at different titration points), is not to create different Chains/NmrChains for each point, but to use different ChemicalShiftLists for each point. The atoms in your molecule are the same and can be named the same, only the ChemicalShifts are different and need to be kept separate. Actual structures are stored under StructureEnsembles, so are also separate and don’t get in the way of the Chains/NmrChains.

If you expand the ChemicalShiftLists in the sidebar, you can create a new one by double clicking on New ChemicalShiftList. You can then give this a name (TitrationPointX) and drag all the spectra belonging to this titration point to the Included right-hand side.
This way, there is no need to transfer any assignments, but the ChemicalShifts are all strictly separated.

Vicky