Table 2.

Average number of violated NOE distances (larger than 0.3 Å) in MD simulations of the NSR^a

Systemb	#c,d
2n0j_wt	9 of 714
2n0j_RIO_wt	8 of 894
2n0j_RIO_wt_CaseP_OPC	10 of 894
2n0j_RIO_wt_HBfix_A	9 of 894
2n0j_RIO_wt_HBfix_B	6 of 894
2n0j_RIO_wt_HBfix_C	8 of 894
2n0j_RIO_wt_Na	9 of 894
2n0j_C14+	9 of 714
2n0j_RIO_C14+	8 of 894

^aThe list and visualizations of the specific violated NOE distances for the individual simulation ensembles are reported in the Supplementary Data.

^bFor systems where multiple parallel simulations were conducted (see Table 1), the NOE violations were computed for the combined one-microsecond simulation ensembles.

^cThe second number stated is the total number of the measured experimental NOE distances applicable to the specified system.

^dNote that up to six NOE distance violations were typically related to the U14(HO2′) atom and the unsatisfactory simulation description of the U14(O2′)/A16(N7) U-turn signature interaction (see Supplementary Data).