TABLE 3.

Boltzmann-averaged values of the ¹³C chemical shifts for the peptides PXP

Residue name (X)*	Chemical shift (ppm)
	13Cα	13Cβ	13Cγ		13Cδ
Pro†	59.0	30.2	21.3		48.4
Ala†	52.9	19.8
Gln†	55.3	27.0	37.7		175.5
Gly†	46.8
Val†	67.5	35.3	22.7	19.8
Ala‡	53.6	15.9
Ala§	51.8	19.2

^*For each residue in this table, we show the Boltzmann-averaged ¹³C chemical shifts with respect to tetramethylsilane (TMS), by using the leading member of each family obtained by the clustering procedure and the locally dense quantum chemical approximation, as described in Methods.

^†Values in this row belong to the residue X in the peptide PXP.

^‡Values in this row belong to the boldface Alanine in the peptide PAAP.

^§Values in this row belong to the boldface Alanine in the peptide PAAP.