Table 1:

Conditions of NMR-biased MD simulations^a

Conditions	# colvars, harmonic force constants (FC), kcal/mol/Å2		Replicates × length,μs	RMSD validation restraints
	Lipid-protein PREs+NOEs,b FC	NOEs in protein,c FC		(divergent trajectories)
Asp−1 830	55, 0.02	116, 0.05	5 × 0.3	1.9 ± 1.1
Asp−1 830, half of depth restraints	28, 0.02	116, 0.05	5 × 0.2	5.0 ± 5.5 (2)
Asp−1 830, no depth restraints	0, 0	116, 0.01	5 × 0.2	3.1 ± 2.5
Asp0 830	55, 0.02	116, 0.05	5 × 0.3	2.2 ± 1.0
Asp0 830, half of depth restraints	28, 0.02	116, 0.01	5 × 0.2	2.4 ± 1.1
Asp0 830, no depth restraints	0, 0	116, 0.01	5 × 0.2	3.5 ± 3.0 (1)
Asp0 820/830/839/843	55, 0.02	116, 0.05	5 × 0.3	2.4 ± 0.8
Asp0 820/830/839/843	28, 0.02	116, 0.01	5 × 0.2	7.8 ± 10.3 (1)
Asp0 820/830/839/843, no depth restraints	0, 0	116, 0.01	5 × 0.2	3.3 ± 2.3

^aRelated to Tables S2 and S3.

^bThe depth restraints are listed in Table S2.

^cThe NOE restraints used within the polypeptide are listed in Table S3.