TABLE 1.

Structural statistics for the 70 accepted (<SA>) and the energy-minimized average (<SA>r) NMR structures of 4F associated with DMPC disc

Parameter	Value
Experimental restraints
Intraresidue NOEs	81
Sequential NOEs	34
Medium and long range NOEs (i, i + 2; i, i + 3; and i, i + 4)	35
Interresidue side chain NOEs	70
Hydrogen bonds (H-O distance)	15
Φ angles	17
Ψ angles	16
Total	268
Mean r.m.s. deviation from experimental restraints (<SA> ± S.D.)
Distance restraints (Å)	0.060 ± 0.003
Dihedral angle (degrees)	0.098 ± 0.119
Mean r.m.s. deviation from ideal geometry (<SA> ± S.D.)
Bonds (Å)	0.005 ± 0.000
Angles (degrees)	0.685 ± 0.044
Impropers (degrees)	0.580 ± 0.043
Ramachandran statistics from PROCHECK-NMRa
Residues in most favored α-helical region	100%
r.m.s. deviation from the average structure (Å)
Backbone N, Cα, C	0.583
All heavy atoms	1.744
Pairwise r.m.s. deviation analysis
Average backbone pairwise r.m.s. deviation (Å)	0.826 ± 0.245
Average nonhydrogen atom pairwise r.m.s. deviation (Å)	2.542 ± 0.452

	X-PLOR potential energies
	<SA> ± S.D.	<SA>rb
	kcal/mol
Eoverall	106.850 ± 10.905	96.671
Ebond	7.891 ± 0.725	7.334
Eangle	41.099 ± 4.989	36.417
Eimpropers	9.921 ± 1.453	9.213
Evdw	8.801 ± 2.674	8.175
ENOE	39.097 ± 3.931	35.531
Ecdih	0.039 ± 0.064	0.000

^aSee Ref. 55.

^b200 cycles of conjugate gradient minimization were used. All of the NMR constraints were enforced during the energy minimization of the average coordinates.