Table 2.

Summary of NOE violation analysis for proton pairs within the BH3-only protein binding interface region of Bcl-xL in the two REST simulations.

Proton Pairs		RNMR (Å)	${\mathit{R}}_{\mathbf{2}\mathbf{M}\mathbf{03}}^{\mathbf{R}\mathbf{E}\mathbf{S}\mathbf{T}}$ (Å)	Violation (Å)	${\mathit{R}}_{\mathbf{2}\mathbf{M}\mathbf{04}}^{\mathbf{R}\mathbf{E}\mathbf{S}\mathbf{T}}$ (Å)	Violation (Å)
E98 H	L99 H	2.67	2.76	0.09	2.40	-
L99 H	R100 H	2.75	2.41	-	2.90	0.15
L99 H	Y101 H	3.69	4.09	0.40	4.71	1.02
R100 H	Y101 H	2.75	2.35	-	2.99	0.24
Y101 H	R102 H	2.96	3.10	0.14	2.81	-
R102 H	R103 H	4.53	2.57	-	2.65	-
R103 H	A104 H	2.85	3.14	0.29	3.33	0.48
A104 H	F105 H	3.10	3.24	0.14	3.24	0.14
A104 H	S106 H	4.36	4.77	0.41	5.40	1.04
F105 H	S106 H	3.27	2.40	-	3.00	-
F105 H	L108 H	4.74	4.90	0.16	5.66	0.92
S106 H	D107 H	3.79	2.60	-	2.25	-
D107 H	L108 H	3.10	2.30	-	2.70	-
L108 H	T109 H	2.92	2.62	-	2.72	-
L108 H	S110 H	3.58	4.10	0.52	4.25	0.67
T109 H	S110 H	3.13	2.59	-	2.44	-
T109 H	Q111 H	4.00	4.20	0.20	3.99	-
S110 H	L112 H	4.29	4.34	0.05	4.05	-
Q111 H	L112 H	2.85	2.48	-	2.30	-
Q111 H	H113 H	4.32	4.89	0.57	4.41	0.09
L112 H	H113 H	2.96	3.06	0.10	3.27	0.31
H113 H	I114 H	4.00	2.74	-	3.12	-
L99 H	L99 QQD	5.50	3.30	-	3.06	-
L99 QQD	R100 H	5.50	3.24	-	3.04	-
L99 QQD	Y101 H	5.50	4.83	-	4.47	-
L108 H	L108 QQD	4.73	3.25	-	2.97	-
L112 H	L112 QQD	5.50	3.12	-	3.13	-
L112 QQD	H113 H	5.50	2.75	-	2.91	-
I114 H	I114 QD1	5.17	3.11	-	3.32	-

R_NMR is experimentally determined NOE distance. $R_{2\mathrm{M}03}^{\mathrm{R}\mathrm{E}\mathrm{S}\mathrm{T}}$ and $R_{2\mathrm{M}04}^{\mathrm{R}\mathrm{E}\mathrm{S}\mathrm{T}}$ are calculated NOE-like distance derived from the two REST simulations.