I am trying to get a peak list from a bmrb shift list for a Chsqc using v3.1.1 (simulated spectrum) or v3.0.4 (simulate peaks from atoms) and none of them have the option for a Chsqc.
I would be grateful for any help here, thanks in advance!
yes, we don’t yet have the Chsqc as an option. It’s slightly more complicated because there are so many more different atom pair combinations required than for an Nhsqc or the backbone triple resonance spectra. I was working on a bit of a quick and dirty version for this, but it has ended up on the back burner. I shall see if I can find time next week to get back into this and make it available.
It will be a bit longer before we will have the full set of experiments available.
Thank you very much Vicky, I would really appreciate it. In the mean time I am trying to use v2 to import the bmrb list with the format converter and create a synthetic peak list, but I get an error at some point during the import.
Could you please point me to a tutorial on how to import the bmrb lists with V2?
the documentation on the Format Converter looks a bit thin on the ground:
What might be easier, if the import isn’t going well, is to import the BMRB file into V3, then save the project as a NEF file (including CCPN tags) - shortcut EX. Open that in V2.5.2 and then create your peak list. You can then read your V2 project back into V3.
It could be that a few little things (like contour levels) get lost on the way, so if you wanted, you could open the V2 project in V3, export the peak list in NEF format and then read that back into your original V3 project.
Rather convoluted - I’m sorry. Will get working on things again as soon as I can!
I finally managed to import the bmrb list in ccpnmr v2.5.2. I had to add the protein sequence and molecular system first, then in the bmrb file delete one of the chemical shift lists (there were two, which caused problems) and then I could import it as a single file using the format converter…thanks for your help and quick replies.
In the meantime, we’ve added the 1H-13C HSQC to the list of spectra for which you can simulate peak lists - I had got further with sorting this out than I had remembered. Simply apply the latest updates, and you should be good to go. It’s just a bit slow because it involves creating quite a lot of peaks.
Sorry Vicky, I just realized that in the Nhsqc simulated spectra are missing the side chain NH. Luckily they are not so many different atoms, aybe those could also be included in an update?