Table 3. Comparison of average RMSd values (in Å) calculated in reference to NMR or X-RAY structures of the DDD sequence.

Force-field	1NAJa	NMRb	X-RAYc	1JGR	4C64
BSC1	1.39	1.61 | 1.81	1.68	1.63	1.69
BSC0	1.77	1.87 | 2.04	2.78	2.06	2.17
BSC0OL1	1.65	1.72 | 1.87	1.90	1.83	1.91
BSC0OL1+OL4	1.85	1.74 | 2.00	2.06	1.94	2.03
BSC0OL15	1.46	1.67 | 1.83	1.66	1.65	1.70
CG	4.12	3.50 | 3.88	4.32	4.15	4.22
C36	3.29	3.27 | 3.40	3.40	3.37	3.40
C36pol	10.36	10.27 | 10.28	10.01	10.10	10.03

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

^b de novo NMR data for the DDD sequence were obtained in our labs (see ‘Materials and Methods’ section). First row of numbers correspond to the NMR ensemble refined with BSC1, and the second row with BSC0_OL15.

^cAs in (a), the 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 in RMSd calculations.