Table 3.

Value of S_α for the different torsions in the diketide. The torsions are reported in the first column. The second and third column show the value of S_α for the torsions of dkD in the A1-dkD complex in all the configurations (second) and in the reactive configurations (third). The fourth and fifth columns show the value of S_α for the torsions of dkL in the A1-dkL complex. The fourth column shows the result for all the configurations, the fifth for the reactive configurations. The sixth column has the value of S_α for the torsions for the dkD ligand in water, the seventh for the dkL ligand in water.

	A1-dkD		A1-dkL		dkD	dkL
	all	reactive	all	reactive
10 C1-C2-C3-C4	1.94	1.51	2.16	2.18	2.11	2.11
13 C2-C3-C4-C5	1.82	1.26	2.10	2.10	1.86	1.87
14 C2-C3-C4-C6	1.81	1.26	2.10	2.08	1.88	1.88
19 C3-C4-C6-S	1.84	0.97	1.54	1.36	2.12	2.13
23 C5-C4-C6-S	1.85	0.99	1.55	1.34	2.11	2.12
28 C4-C6-S-C7	0.71	0.71	0.72	0.72	0.71	0.71
30 C6-S-C7-C8	1.59	0.60	1.63	1.59	1.89	1.91
33 S-C7-C8-N	1.05	0.84	1.23	1.19	1.45	1.48
42 C7-C8-N-C9	1.23	0.58	1.27	1.31	0.92	1.02
45 C8-N-C9-C10	0.70	0.67	0.68	0.68	0.70	0.70
TOTAL	14.54	9.39	14.98	14.55	15.75	15.93