. Author manuscript; available in PMC: 2006 Nov 29.

Published in final edited form as: J Am Chem Soc. 2005 May 18;127(19):6974–6976. doi: 10.1021/ja051195j

Table 1.

¹H chemical shifts of CYP-1-CO bound 1 methyls as a function of Pdx^r binding (298 K). Calculated shifts are obtained using the SHIFTS program¹⁴ with PDB entry 3CPP. The difference between observed and calculated shifts (δ_calc−δ_obs) are shown in parentheses next to δ_obs.

methyl	¹³C δ_obs	¹Hδ_calc	¹Hδ_obs, no Pdx	¹Hδ_obs + 3 eq. Pdx^r
8-CH₃	21.1	0.51	−0.33 (−0.84)	0.20 (−0.31)
9-CH₃	18.8	−1.38	−1.22 (+0.16)	−1.48 (−0.08)
10-CH₃	10.4	0.22	0.02 (−0.20)	0.06 (−0.04)