Table 3. Characterization of the NMR structures of the analogues studied by NMR^a.

Parameters	16	23	27
Restraints
NOE Distances	93	72	58
Angles	23	16	7
CYANA Target function	0.29	0.25	0.27
RMSD (in Å)
Backbone	0.35 ± 0.15	0.75 ± 0.18	0.12 ± 0.06
Overall	1.12 ± 0.20	1.47 ± 0.31	1.92 ± 0.37
Residual Violations on
Distances
No ≥ 0.1 Å	0.50 ± 0.20	0.20 ± 0.06	0.40 ± 0.08
Max (Å)	0.80 ± 0.15	0.06 ± 0.02	0.08 ± 0.01
Dihedral Angles
No ≥ 1.5°	0.0 ± 0.01	0.0 ± 0.0	0.0 ± 0.0
Max (°)	0.1 ± 0.10	0.0 ± 0.0	0.0 ± 0.0
CFF91 energies (kcal/mol)
Total energy	218 ± 9	233 ± 8	202 ± 4
Van der Waals	168 ± 8	181 ± 5	174 ± 6
Electro-static	50 ± 7	51 ± 4	28 ± 2