Analysis Assign Query - Assigning spectra peaks based on literature peaks

Analysis Version 3
1

I am working for a professor to transition a workflow from version 2.0 of analysis assign to version 3.2.2. For context, I have an experimental HSQC spectra and then a synthetic list of published peaks from the BMRB. In version 2 you could peak pick the spectra to create an empty peak list, and then assign these peaks to the closest literature peak. I cannot seem to find the function on v 3.2.2 to do this, any help would be appreciated.

2

Hi

Try the workflow in the import BMRB tutorial

3

Thank you for the reply, I tried this previously but the peaks weren’t very accurate - I did it manually which helped. Thanks.

4

Hi,

Sorry I didn’t manage to reply sooner. Another option, if you don’t want to move the created peaks is simply to delete the peak list again (right-click on it in the sidebar), but note that having created the peaks will have copied the chemical shifts into the chemical shift list associated with your spectrum (probably the CL:default one). You can now peak pick the spectrum and use the PeakAssigner (Assign / Peak Assigner) to assign them. It will show you the possible assignment options. Go to the Settings to select only intra-residual and perhaps also Double Tolerances.

Vicky

5

Thanks Vicky, is it possible to automate this however, as my protein is 300+ residues. I.e., by utilising a ‘assign to closest’ function that was present in v2. But by using the peak selected list? No worries if not, the copying peaklist onto the spectrum and some manual adjustment works relatively well.

6

Hi Ben,

just put instructions for that in the other thread you started!

Vicky