Table 3.

Inter-proton distances for the 11-spin system used in the SPINEVOLUTION simulations of the H7,H8 magnetization exchange

	H2	H4	H5	NHa	NHb	NHc	H7a	H7b	H8
H7a	3.75(C)	2.32(A)	3.78(A) 2.93(B)	3.65(A)	2.63(A)	2.85(A)		1.74(A)	3.06(A) 2.93(B)
H7b	2.31(C)	3.5(A)	2.73(A) 2.8(B)	3.51(A)	3.11(A)	2.32(A)	1.74(A)		2.5(A) 3.4(B)
H8	4.14(C)	4.45(A)	2.55(A) 5.25(B)	3.31(A)	2.96(A)	2.49(A)	3.06(A) 2.93(B)	2.5(A) 3.4(B)	5.1(B)

^a(A), (B) and (C) refer to the labeling of the molecules in Fig. 6(c)

^bIntramolecular distances (within molecule A) are shown in bold

^cThe closest distances to the next nearest eight ¹H nuclei external to the central H7 and H8 nuclei are underlined

^dOnly intramolecular H7-H8 polarization transfer was considered in the simulations, i.e., initial density matrix corresponds to I_z for H7a and H7b, with the read out only on H8 of molecule A. See the representative SPINEVOLUTION input files in the Appendix.