Table 2. NMR structure characteristics.

Among a total of 100 calculated low-energy structures of paionin-1 (NH₂-DVPCFGWCQDA-CO₂H), 88 could be grouped based on the orientation of the Phe⁵ and Trp⁷ side chains. The average RMSDs for the CFGWC ring is given for backbone and for all atoms for each group and for all 100 structures.

		RMSD (Å)
Group	Number of structures	Backbone	All atoms
1	15	0.47±0.27	1.08±0.58
2	7	0.31±0.16	0.78±0.27
3	16	0.50±0.24	1.23±0.40
4	19	0.56±0.22	1.19±0.37
5	9	0.58±0.26	1.39±0.53
6	10	0.64±0.36	1.47±0.59
7	4	0.28±0.08	0.80±0.29
8	4	0.33±0.15	0.70±0.25
9	4	0.15±0.08	0.53±0.22
–	100	1.08±0.51	2.34±0.65