[gmx-users] Chemical Shifts prediction using gmx chi -shift

[Florent]

Dear users,


I recently tried to use the -shift option of gmx chi, and I'm a bit 
confused about two things:

1) How does gromacs generate these results (chemical shift deviations 
from reference values)? The command-line documentation is of little help 
("Compute chemical shifts from phi/psi angles")...

2) What are the reference values for Alanine and Tyrosine residues from? 
The calculation generates a log with a reference (Protein Chemical Shift 
Analysis: A Practical Guide), that does not contain any value for 
Alanine and Tyrosine residues while chemical shifts deviations are 
computed for those residues...


Any help or reference to a more complete documentation would be appreciated.


Best,


Florent