Table I.

Analysis of the Vicinal Coupling Constants ³J_N–Cγ and ³J_C′–Cγ and ¹³C^α Chemical Shifts in Thr-22^a

	Vicinal coupling constantb (Hz)
Protein conformation	3JN–Cγ(0.75)	3JC′–Cγ(3.39)	13Cα chemical shiftsc (59.69)
Model 1d	0.21	3.28	63.50
New sete	0.87	3.61	59.79
1D3Zf	0.21	3.28	63.69
1XQQg	0.46	3.43	63.54

^aThe best agreement between the computed and the observed vicinal coupling constants ³J_N–Cγ (0.75 Hz), ³J_C′–Cγ (3.39 Hz), and the ¹³C^α chemical shifts (59.69 ppm), are underlined and in bold face. Those vicinal coupling constants that are within the experimental error, that is, less than 0.3 Hz, according to Grzesiek et al.,⁴⁹ are in boldface and italics.

^bThe computed values were obtained using the Karplus equation with optimized parameters given by Chou et al.³⁶ The observed values³⁶ for the vicinal coupling constants ³J_N–Cγ and ³J_C′–Cγ are in parentheses.

^cThe ¹³C^α chemical shifts were computed as described in Methods section. The observed value for Thr-22, taken from the Biological Magnetic Resonance Data Bank under accession number 6457, is in parentheses.

^dThe values reported were obtained from Model 1 of 1D3Z.

^eThe values reported were obtained as an average over the new set of nine conformations derived from Model 1 of 1D3Z.²⁵

^fThe values reported were obtained as an average over the 10 conformations of 1D3Z.²⁵

^gThe values reported were obtained as an average over the 128 conformations of 1XQQ.²¹