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Update on chemical shift predictors
Update on QM parameter fits
Edit 2024-02-29
CC and MKG contacted the SHIFTX2 developers about this problem, and this has been resolved as a bug in reading atom names from PDB files extracted from MD trajectories. With correct atom names, SHIFTX2 produces the expected increase in chemical shift in helical conformations sampled by MD simulations.
Recording
https://drive.google.com/file/d/1Q8HAX-Zke1uhw_hVBSliKa3993gyxRnE/view?usp=sharing
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