. Author manuscript; available in PMC: 2020 Sep 10.

Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 14.

Comparison of inter-residual proton-proton distance obtained from NOEs data and simulation data, using additive and Drude polarizable force fields.

Linkage	BGALNA	BGLCA	distance range (NOE intensity)^a	r^b (Additive)	r^b (Drude)
U2:N1 (β1→3)	HN	H-1	2.8 - 3.8 (Medium)	4.0 (0.6)	3.7 (0.8)
U2:N1 (β1→3)	H-3	H-1	1.8 - 2.7 (Strong)	2.2 (0.2)	2.2 (0.2)
N3:U2 (β1→4)	H-1	H-4	1.8 - 2.7 (Strong)	2.4 (0.2)	2.4 (0.4)
U4:N3 (β1→3)	HN	H-1	2.8 - 3.8 (Medium)	3.5 (0.7)	3.7 (0.8)
U4:N3 (β1→3)	H-3	H-1	1.8 - 2.7 (Strong)	2.3 (0.2)	2.2 (0.2)
N5:U4 (β1→4)	H-1	H-4	1.8 - 2.7 (Strong)	2.5 (0.4)	2.5 (0.5)
U6:N5 (β1→3)	HN	H-1	2.8 - 3.8 (Medium)	4.2 (0.6)	3.8 (0.8)
U6:N5 (β1→3)	H-3	H-1	1.8 - 2.7 (Strong)	2.2 (0.2)	2.2 (0.2)

Standard deviations are given in bracket.

distance range and NOE intensity are taken from Sattelle et. al.¹⁶⁷.

Intra-residual reference proton-proton distance.