Table 5.

Relative energies (ΔE, in kcal/mol) and backbone dihedral angles (in degrees) of the Ac-Pro-Xaa-Val-NHMe (Xaa = Gly, Ac₃c, Ac₅c) conformers whose relative energy is within 2.5 kcal/mol above the global minimum.

Conf.	ΔE	Pro		Xaaa		Val		H-bonded conformation
		φ	ψ	φ	ψ	φ	ψ
Ac-Pro-Gly-Val-NHMe
#1	0.0	-69.5	8.7	-134.3	9.2	-140.2	-20.4	C10, C13
#2	1.0	-51.3	65.8	150.2	-18.2	-137.7	-6.5	C7, C10, C13
#3	1.8	-50.1	-18.7	-102.1	0.7	-133.9	7.9	C10
#4	2.5	-73.7	41.6	-64.6	-9.3	-137.4	27.7	C7, C10
Ac-Pro-Ac3c-Val-NHMe
#1	0.0	-42.5	102.0	81.9	2.2	-136.2	-17.7	C10, C13
#2	2.2	-53.9	-17.7	-107.1	1.9	-137.5	-26.5	C10, C13
Ac-Pro-Ac5c-Val-NHMe
#1	0.0	-47.9	109.5	57.3	13.5	-135.8	-8.4	C10, C13
#2	2.5	-50.2	-26.6	-54.8	-14.4	-127.4	18.3	C10, C10

^aXaa stands for Gly, Ac₃c or Ac₅c.