Table 5.

Pseudocontact Shift Violations Occuring in the Final Structures^a

atom	δpc violationb	Epc (kcal/mol)c	structures in which violations found
T1(11)H2′	0.12	0.12	A-SHFT, B_SHFT, P_SHFT
T1(11)H3′	−0.07	0.09	A-SHFT, B_SHFT, P_SHFT, B_SHFT_NOE
T1(11)H4′	−0.05	0.05	A-SHFT, B_SHFT, P_SHFT, A_SHFT_NOE
T2H1′	0.07	0.27	B_SHFT, P_SHFT_NOE, B_SHFT_NOE
T2(12)H2′	0.40	0.50	B_SHFT_NOE, P_SHFT_NOE
T2(12)H4′	−0.12	0.41	all
T2(12)H5′	−0.09	0.08	all
T2(12)H5″	−0.16	0.57	P_SHFT, P_SHFT_NOE, B_SHFT_NOE
G3(13)H1′	−0.36	1.22	B_SHFT, P_SHFT
G3(13)H2′	0.63	1.90	B_SHFT_NOE, P_SHFT_NOE
G3(13)H2″	−0.35	0.72	P_SHFT, B_SHFT_NOE, P_SHFT_NOE
G3(13)H3′	−0.04	0.82	A_SHFT_NOE, P_SHFT_NOE
G3(13)H4′	−0.23	0.78	A-SHFT, B_SHFT, P_SHFT
G4(14)H5′	0.45	1.80	B_SHFT, B_SHFT_NOE
G4(14)H5″	−0.50	6.28	B_SHFT, B_SHFT_NOE
A7(17)H2″	−0.43	2.31	A_SHFT_NOE, B_SHFT_NOE, P_SHFT_NOE
A7(17)H3′	−0.31	2.88	all
A7(17)H4′	1.21	12.72	A_SHFT_NOE, B_SHFT_NOE, P_SHFT_NOE
A7(17)H2	0.22	0.39	B_SHFT, P_SHFT, B_SHFT_NOE, P_SHFT_NOE
A8(18)H1′	−0.22	1.12	A_SHFT, B_SHFT, P_SHFT, B_SHFT_NOE, P_SHFT_NOE
A8(18)H2″	−0.16	0.22	A-SHFT, P_SHFT, P_SHFT_NOE
A8(18)H3′	−0.32	2.35	P_SHFT_NOE
A8(18)H4′	−0.34	1.19	A-SHFT, P_SHFT, P_SHFT_NOE
A8(18)H8	0.02	0.65	A-SHFT, B_SHFT, P_SHFT, B_SHFT_NOE, A_SHFT_NOE
A22(32)H4	0	1.01	all
B21(31)H2E	−0.07	0.26	B_SHFT
chr23H3′	0	1.09	A_SHFT_NOE
chr23H4′	0	2.88	A_SHFT_NOE

^aViolations are defined as occurring when |δ_i,obs − δ_i,calc| > tol + d(δ_pc); dl = 0.3 Å (eqs 2 and 3 in the text) or when more than 1 kcal/mol is contributed to the total shift energy.

^b|δ_i,obs − δ_i,calc| − tol, in parts per million, averaged over the structures indicated. Shift violations of 0 imply that the shift error does not exceed tol + d(δ_pc).

^cUsing f_pc= 50 kcal mol⁻¹ ppm⁻²(eq 2), averaged over structures indicated.