Table 4.

NOE Violations in SHFT Structures^a

NOE	average violation (Å)	structures in which found
terminal residues
T1(11)H6-T1(11)H2′	−1.12	A, B, P
T1(11)H6–H2″	−0.60	A, B, P
T2(12)H5–H3′	−0.80	A, B, P
T2H5-T1H1′	−0.71	A, B, P
A7(17)H1′–A8(18)H4′	−1.10	A, B, P
A7(17)H4′–A8(18)H8	−0.64	A, B
A8(18)H8–H2″	−0.68	B, P
adenine 7(17)
A7(17)H8–H2″	−0.99	A, B, P
A7(17)H8–H3′	−0.66	A, B, P
A7(17)H5″–C6(16)H1′	−0.91	A, P
A7(17)H5″–C6(16)H2′	−1.10	A, P
A7(17)H4′–D35(25)H2A	−0.95	A, B, P
A7(17)H3′–D35(25)H2A	−0.58	B, P
chromophore side chain
CPH23H1′OMe-C26HM6	−2.30	B, P
CPH23H1′–C26HM6	−1.59	B, P
C23(33)H4′–H4A/E	−2.56	A, B, P
C23(33)H5′–H4A/E	−1.15	B, P
C23(33)H1′–H4A/E	−0.61	A, B, P
C23(33)H5′–H1′OMe	−0.93	B, P
C23(33)H1′–H3′	−1.19	B, P
C23(33)H1′–H4′	−1.40	B, P
C16H4′–C23H4′	−1.62	B, P
C33H1′OMe-H10	−0.88	A, B, P
inter-drug
B21(31)H2E–A22(32)H4	−0.64	A, B, P
B21(31)H2E–A22(32)HM4	−1.77	A, B, P
C23(33)H10-A22(32)H1	−0.63	A, P
E24(34)HM6-A32(22)HM4	−1.45	A, B, P
miscellaneous
G3(13)H4′–H2′	−0.86	A, B, P
B21(31)HM6-G14(4)H5′	−1.09	A, P
C23(33)HM7-G13(3)H1′	−0.63	A, B, P

^aMinimized average shift structures for each family, using f_pc = 50 kcal mol⁻¹ ppm⁻².