. 2003 Apr;84(4):2137–2148. doi: 10.1016/S0006-3495(03)75020-6

TABLE 1.

Experimental (Cosman et al., 1992) and trajectory-averaged intermolecular NOE-derived distances involving BP benzylic and pyrenyl rings for the 10S (+)-trans-anti-dG adduct.

Experimental NOE				Range	Computed NOE
HC11	G^*6	H1′	G18	[2.76, 4.76]	4.37 (0.43)
HC9	G^*6	H1′	C7	[2.03, 3.23]	2.31 (0.30)
HC10	G^*6	H1′	C7	[2.81, 4.41]	4.24 (0.52)
HC2	G^*6	H4′	A19	[2.94, 4.54]	3.16 (0.45)
HC9	G^*6	H1′	G^*6	[4.00, 6.00]	4.65 (0.49)
HC10	G^*6	H1′	G^*6	[2.85, 4.45]	3.74 (0.25)
HC10	G^*6	HN	G^*6	[2.50, 4.50]	2.97 (0.06)
HC8	G^*6	HN	G^*6	[2.00, 4.00]	2.37 (0.20)
HC9	G^*6	HN	G^*6	[3.00, 5.00]	3.22 (0.17)
HC8	G^*6	H1	G^*6	[2.68, 4.68]	3.91 (0.23)
HC9	G^*6	H1	G^*6	[3.53, 5.53]	4.50 (0.20)
HC8	G^*6	H1	G16	[3.25, 5.25]	4.69 (0.50)
HC8	G^*6	H1	G18	[3.30, 5.30]	7.29 (0.37)
¹HC4	G^*6	H5′1	G18	[3.17, 5.17]	6.32 (0.72)
¹HC4	G^*6	H5′2	G18	[3.17, 5.17]	6.74 (0.73)
¹HC5	G^*6	H5′1	G18	[3.17, 5.17]	4.91 (0.52)
¹HC5	G^*6	H5′2	G18	[3.17, 5.17]	4.84 (0.57)
²HC6	G^*6	H5′1	G18	[2.13, 4.13]	5.01 (0.46)
²HC6	G^*6	H5′2	G18	[2.13, 4.13]	4.11 (0.41)
³HC4	G^*6	H4′	G18	[2.31, 4.31]	4.46 (0.58)
³HC4	G^*6	H4′	A19	[2.31, 4.31]	4.15 (0.93)
³HC5	G^*6	H4′	G18	[2.31, 4.31]	2.93 (0.37)
³HC5	G^*6	H4′	A19	[2.31, 4.31]	5.85 (0.86)
⁴HC1	G^*6	H4′	A19	[2.69, 4.69]	4.09 (0.79)
⁴HC3	G^*6	H4′	A19	[2.69, 4.69]	2.98 (0.64)

NOEs for grouped proton pairs (groups 1, 2, 3, and 4) were assigned to any one of the pair members. Consequently they have identical bounds, as they could not be distinguished (Cosman et al., 1992).