Table 1. Comparison of average RMSd values (in Å) of the NOEs-restrained MD simulations calculated in reference to NMR or X-RAY structures of the DDD sequence.

Structure	Standardc	BSC1-NOEd	BSC0-NOEd	BSC0OL15-NOEd
1NAJa	1.32	1.07	1.20	1.22
1GIPa	1.09	1.14	1.15	1.23
XRAYb	1.72	1.39	1.43	1.49
1JGR	1.64	1.35	1.35	1.46
4C64	1.67	1.37	1.39	1.48

^aThe RMSd calculations were done against an average structure obtained from NMR conformations with PDB code 1NAJ and 1GIP.

^bThe averages were obtained combining the X-Ray structures with PDB codes: 1BNA, 2BNA, 7BNA and 9BNA. Note that the capping base-pairs were not considered.

^cNMR structures obtained by using the standard refinement process with annealing and optimization using the default BSC0 force-field (see ‘Mials and Methods’ section).

^dNMR structures obtained by using the mild annealing procedure described in the ‘Materials and Methods’ section using 3 force-fields: BSC1, BSC0 and BSC0_OL15.