I am trying to compare the spectrum from my HSQC with the BMRB str file simulated spectra using the Jupyter notebook method. I can compare one simulated spectrum with my HSQC data in CCPNMR3 but not more than one ( I have tried to overcome this and discussed it in a previous thread). In the Jupyter notebook there are a number of useful options for the spectra comparison using their methods.
Anyway in CCPNMR3 if, from a HSQC, I generate a peak list then a chemical shift list (using setup nmr residues) and then export that data to a nef file it should contain a chemical shift list? If I then call the *.nef file a *.“str” (since my understanding it is a str file) I am not able to read that back into ccpnmr3 I can read back in the nef file. If I also run the jupyter notebook for simulated spectra comparison, for the *.nef file now called a *.str file it always stops with the message “there are no amide chemical shift lists”.
In the *.str file I can see the chemical shift list and chain (if they are really a chemical shift list?) So I have been trying to find a way to convert the nef file to a true str file using my CCPNMR3 HSQC data.
I guess I was thinking that if I can make a simulated HN spectra from a BMRB str file then I should be able to make one from my own HSQC data if I generate a chemical shift table?
Just wondering if there is a work around this or something else I can do to make it work (i`m new to NMR processing really) or is it just not doable?
Thanks
G
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