Propagating assignments between HSQC spectra

Analysis Version 3
1

Hi,
I am really struggling with the propagating of assignments between HSQC spectra. I run a lot of the same protein with different ligands and want to quickly assess the CSP. The old propagate assignments module let me quickly assign residues with minimal movements then I could focus on the residues with larger CSP. The module also allowed me to easily find the residues that were not assigned instead of searching visually or through a peak table as seems to be required now.
Please resurrect the old module!
thanks,
Ken

2

Hi Ken,

yes, you’re right about the disappearing peaks thing. I’m not sure we realised how much people appreciated this feature. But we’ll make sure we put it back in - it may just have got overlooked.

With regard to the ease of propagating assignments and easily identifying unassigned residues, I’m unsure what it is that you used to be able to do that you can’t now. Could you explain in a bit more detail, please? Or we could arrange to meet up briefly.

Although our tutorial suggests that you pick your peaks and then copy the assignments over, you can also instead copy the assigned peak lists and then do something like SE and RP to refit them to the closest maximum. Is that what you mean?

Vicky

3

Hi Vicky,

Thanks for getting back to me. Happy to chat tomorrow morning, Thursday pm or Friday.

The old propagate assignments produced a display where peaks were not assigned but gave you a list of residues you could choose to assign to that peak. If the peak was not there you could do it manually or increase the tolerance.

What tolerances are used with SE, RP. How doe sit handle overlapping/partially overlapping peaks?

Anyway, topics for discussion!

Thanks,

Ken

4

Great - have sent you a message about meeting up.
Vicky

5

A working prototype of a plugin offering this functionality is now available here:

Please give it a go and let us know of any bugs and what functionality you think is still required.

NB this is written as a plugin to illustrate the power of the plugin mechanism in V3. If you’re thinking of adding functionality to the software and needed some inspiration, check out the demo plugins and this one for tips on how to achieve that easily.