Table 1. Comparison of the Dihedral Angles (in Degrees) Connecting the C_α Atom of the Backbone with the Nitroxide Spin of the RX_i,i+4 and RX_i,i+3 Obtained from the X-ray Crystallography and the MD Simulation.

	χ1	χ2	χ3	χ4	χ5	χ1′	χ2′	χ3′	χ4′	χ5′
X-raya (RXi,i+4)	–94	–61	–81	–160	105	–70	–56	106	122	–90
MD (RXi,i+4)	–80	–65	–85	177	97	–60	–50	92	142	–97
MD (RXi,i+3)	–60	–70	90	170	–110	–70, −170	144	80	165	72

^aFleissner et al.²⁷