ShiftX Supplemental Information

This is information supplemental to the paper "Rapid and Accurate Calculation of Protein 1H, 13C and 15N Chemical Shifts" by Stephen Neal, Alex M. Nip, Haiyan Zhang, David S. Wishart (in press).

Electrostatic Partner Atoms

Relative Influences of Factors and Hypersurfaces On Predictions

Alpha Carbon (CA) Hypersurfaces

Beta Carbon (CB) Hypersurfaces

Carbonyl Carbon (CO) Hypersurfaces

Alpha Hydrogen (HA) Hypersurfaces

Amide Hydrogen (HN) Hypersurfaces

Amide Nitrogen (N15) Hypersurfaces

Sidechain Proton Hypersurfaces

Correlations and RMSDs Broken Down By Residue Type