Error with getting simulated HSQC from imported NMRSTAR file

Analysis Version 3
#1

I followed the tutorial to import an NMRSTAR file from the BMRB and checked the `simulate peaklist` box. The chemical shift list imported without issues however it was unable to simulate a peaklist and the following error message showed up in the terminal: 

in _fetchNmrResidue
   raise ValueError(
ValueError: Existing NMRResidue:@4.1.ALA does not match residue type `SER`

This type of message repeats for seemingly every single residue. I have checked if it`s a version problem with the NMRSTAR file (it was the correct v3) and I`ve also changed the BMRB Atom_ID & Assign to Axis to N,H. 

Importing data doesn't import the chemical shift list
#2

Hi, it looks like an internal residue type clash. Can you share the bmrb file or code? thanks

#3

(11-02-2020, 06:27 pm)LucaM Wrote: Hi, it looks like an internal residue type clash. Can you share the bmrb file or code? thanks

The bmrb code is 16694

#4

Yes there is a name clash from the multiple chains.
We shall push the fix as an update shortly.
As a temporary solution you can try to import the two chains in two separate files.
First chain is at ~ln 1831 to 1932.

#5

Thank you!

(11-02-2020, 09:28 pm)LucaM Wrote: Yes there is a  name clash from the multiple chains.
We shall push the fix as an update shortly.
As a temporary solution you can try to import the two chains in two separate files.
First chain is at ~ln 1831 to 1932.

How do you import the two chains as separate files? Do I need to edit the .str text file?

#6

Yes. you will need to edit manually. We fixed the importer in the release 3.0.3. You should be able to load a bmrb file containing multiple chains. We are running the final tests before pushing the new updated version (3.0.3).

#7

(11-04-2020, 02:49 pm)LucaM Wrote: Yes. you will need to edit manually. We fixed the importer in the release 3.0.3. You should be able to load a bmrb file containing multiple chains. We are running the final tests before pushing the new updated version (3.0.3).

Perhaps I didn`t edit it correctly because even after removing the data in the bmrb file pertaining to the second chain it would not work. Is the new version still scheduled to be published soon?

#8

You can now update to version 3.0.3 and you will be able to import files containing multiple chains.