. 2022 Nov 17;18(12):7733–7750. doi: 10.1021/acs.jctc.2c00657

Table IV. Analysis of the Lowest-Energy Structures from Each of the BH Runs Performed on DP5: One with No CS Restraints, One with CS Restraints Based on the α-Helix Conformation, and One with CS Restraints Based on the β-Hairpin Conformation^a.

BH run	V^Total	V^CS	RMSD to helix	RMSD to hairpin
α = 0	–433.81	0.000	6.629	7.234
α = 0.7, helix	–127.91	1.063	7.060	5.049
α = 0.7, hairpin	–126.65	1.328	8.068	4.198

V^Total is the total potential energy and V^CS is the chemical shift restraint energy. The RMSD was calculated between the experimental helix (PDB code 2DX3) and the BH-predicted structure, as well as the experimental hairpin (PDB code 2DX4) and the BH-predicted structure.

Table IV. Analysis of the Lowest-Energy Structures from Each of the BH Runs Performed on DP5: One with No CS Restraints, One with CS Restraints Based on the α-Helix Conformation, and One with CS Restraints Based on the β-Hairpin Conformationa.

Table IV. Analysis of the Lowest-Energy Structures from Each of the BH Runs Performed on DP5: One with No CS Restraints, One with CS Restraints Based on the α-Helix Conformation, and One with CS Restraints Based on the β-Hairpin Conformation^a.