Screen not navigating to peaks when assigning

[JCASSAR]

Hi.

So I am trying to assign a protein bound to a ligand. I imported the 3d spectra and the hsqc. I set up my nmr chain with the sequence and then clicked set up nmr chains using my peaklist from my bound hsqc that was already assigned so I can assign the backbone carbons. However as you can see from the screen, when I click on a residue in the pick and assign module it does not navigate to that residue on either the hsqc or the 3d spectra. If I create a new peaklist with unassigned peaks then set up nmr residues it will navigate through but I want to use my already assigned hsqc peaklist. Screenshot should help.

Any help is greatly appreciated.

Thanks,

Joe

[VickyH]

Hi Joe,

did you import the assigned peakList? I found that there seems to be a bug which means that the NmrAtoms are not assigned an isotopeCode during NEF import. This stops the navigation from working in the Pick & Assign module. You can check whether an NmrAtom has an isotopeCode by double-clicking on it in the sidebar. If the isotopeCode is simply , then it hasn’t been set.

Setting the isotopeCode isn’t straight forward and you’ll want this automated to do all in one go anyway. So have a go with this macro:

pl = get('PL:hsqc.2')

for pk in pl.peaks:
    for axcde,nas in zip(pk.spectrum.axisCodes, pk.assignmentsByDimensions):
        # print(nas)
        pk.assignDimension(axcde, nas)

Just make sure you have selected the correct peakList at the top.

Info on running macros can be found at Running Macros

Vicky

[JCASSAR]

Thanks yeah all working now on my end. I did import the peaklist as a NEF file and yes the isotopeCode missing was the cause.

Thanks a lot.