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This report covers the development of a new, fast method for calculating thebackbone amide proton chemical shifts in proteins. Through quantum chemicalcalculations, structure-based forudsiglese the chemical shift for amidprotonenin protein has been parameterized. The parameters are then implemented in acomputer program called Padawan. The program has since been implemented inprotein folding program Phaistos, wherein the method andvendes to de novofolding of the protein structures and to refine the existing proteinstructures.

Inferential protein structure determination and refinement using fast, electronic structure based backbone amide chemical shift predictions