ah perfect - thank you!

just to be devil advocate and all

This becomes worse when you include also the large experimental error associated with measuring small 3j(Co, cg) and 3j(N, cg) couplings it also starts to look a bit noisy ...

thats a fair point but I would also argue that selecting a karplus curve for scalar couplings is also not straight forwards. In isoleucine side-chains you can get a 5% variation in x1 rotamers based on which curve you use.

Very nice! I just have a small curiosity - did you try to calculate ILV methyl chemical shifts from the side chain ensembles ? I guess there should be quite a few assigned in the BMRB and they depend mostly on the rotamer distribution.

cheers!

hmmmm maybe its time to change from pymol, something I thought I would never say ...

Do you know a good tutorial for making figures in ChimeraX?

Do you know which software people are using to make these figures ? Is it all chimeraX ?

Every student's dream to finally tell their PhD supervisor that they wrote the 'BEST' version of their experiments 😆