Table 3.

Summary of NOE violation analysis for proton pairs between the BH3-only protein binding interface (left column) and the rest of protein (right column) in the two REST simulations.

Atom 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	E96 H	3.79	4.28	0.49	4.36	0.57
E98 H	F97 H	3.06	2.67	-	2.47	-
E98 H	V141 QQG	5.41	4.76	-	5.59	0.18
L99 H	F97 H	3.94	4.14	0.20	4.00	0.06
L108 QQD	V126 H	5.29	5.46	0.17	7.80	2.51
L108 QQD	V127 H	5.29	5.61	0.32	9.20	3.91
L108 QQD	E129 H	5.29	4.79	-	8.76	3.47
L108 QD1	L130 QD1	3.56	2.97	-	6.21	2.65
L108 QD1	L130 QD2	3.56	3.38	-	6.43	2.87
L108 QD2	L130 QD1	3.56	2.52	-	6.25	2.69
L108 QD2	L130 QD2	3.56	2.89	-	7.14	3.58
L108 QQD	L130 H	5.29	3.68	-	7.81	2.52
L108 QQD	L130 QQD	2.74	2.25	-	5.11	2.37
L108 QQD	F131 H	5.29	5.71	0.42	10.57	5.28
L108 QD1	F146 H	5.50	5.82	0.32	6.11	0.61
L108 QD2	F146 H	5.50	4.76	-	5.15	-
L108 QQD	G147 H	5.29	6.11	0.82	6.17	0.88
L108 QQD	L150 H	5.78	5.52	-	4.21	-
I114 H	L150 QQD	5.09	3.86	-	3.65	-
I114 QD1	L150 QQD	2.71	2.57	-	2.65	-
I114 QD1	S154 H	5.94	4.07	-	7.18	1.24
I114 QD1	V155 H	5.50	5.95	0.45	7.98	2.48
I114 QD1	L162 QD1	3.62	3.27	-	3.32	-
I114 QD1	L162 QD2	3.62	2.69	-	3.23	-
I114 QD1	V163 H	5.50	7.06	1.56	8.88	3.38
I114 QD1	S164 H	6.99	8.95	1.96	10.14	3.15
I114 QD1	R165 H	6.00	8.19	2.19	8.88	2.88
I114 QD1	I166 QD1	2.88	3.11	0.23	4.40	1.52
Y120 H	Q121 H	3.31	2.90	-	2.67	-
Y120 H	W169 HE1	3.79	3.74	-	4.89	1.10

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