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Jan Jensen edited Delta_sigma_i___w__.tex
almost 9 years ago
Commit id: af7ecb65be1012d3bd14d3aab9339cfb8b796741
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$\Delta\sigma^{i}_{w}$
the change in chemical shielding of an amide proton due to a hydrogen bond to a water molecule. While the backbone terms of ProCS15 is
... parameterized based on DFT calculations with the polarizable continuum model of solvation, this model does not account for explicit solvent effects and this term is included for amide protons that do not form hydrogen bonds to other atoms in the protein structure. $\Delta\sigma^{i}_{w}$ is xx ppm based on xx calculations on xx. (Anders?)