Table 2.

All main chain intrapeptide hydrogen bond contacts for the experimental structure of 1PEF, and the minimum energy structures of 1PEF in each CHARMM FF. π‐helical contacts are $i\to i+5$ , α‐helical contacts are $i\to i+4$ , and 3₁₀‐helical contacts are $i\to i+3$ .

Donor	Acceptor	Exptl. [33]	${\bar{X}}_{c22}$	${\bar{X}}_{c27}$	${\bar{X}}_{c36}$
LEU18	GLU13	–	π	–	–
LEU18	LEU15	310	–	–	–
LEU18	LEU14	–	–	α	α
LYS17	LEU14	310	–	–	–
LYS17	GLU13	–	α	α	α
GLU16	GLU13	310	–	–	–
GLU16	LYS12	α	α	α	α
LEU15	LEU11	α	α	α	α
LEU14	LEU10	α	α	α	α
GLU13	PHE9	α	–	α	α
LYS12	GLU8	α	–	α	α
LEU11	LEU7	α	α	α	α
LEU10	ALA6	α	α	α	α
PHE9	LYS5	α	α	α	α
PHE9	ALA6	–	310	–	–
GLU8	LEU4	α	α	α	α
LEU7	LEU3	α	α	α	α
ALA6	GLN2	α	α	α	α
LYS5	GLU1	α	–	α	α
	Numbers of Contacts:	12: α	10: α	14: α	14: α
		3: 310	1: 310
			1: π