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. Author manuscript; available in PMC: 2016 Oct 16.
Published in final edited form as: Chem Phys Lett. 2015 Oct 16;639:157–160. doi: 10.1016/j.cplett.2015.09.005

Table 3.

Experimental A-U and I•U NN comparison and computational A-U and I•U NN comparison.

Experimental Computational
NN ΔG°3717
(kcal/mol)		 Rank NN ΔG°377
(kcal/mol)		 Rank NN Etotal1
(kcal/mol)		 Rank NN Etotal
(kcal/mol)		 Rank
5’GC3’
3’AU5’		 −2.35 1 5’GC3’
3’IU5’		 −1.34 1 5’GC3’
3’AU5’		 −20.19 4 5’GC3’
3’IU5’		 −13.73 2
5’AU3’
3’GC5’		 −2.08 4 5’IU3’
3’GC5’		 −1.22 2 5’AU3’
3’GC5’		 −23.10 2 5’IU3’
3’GC5’		 −11.58 3
5’AU3’
3’CG5’		 −2.24 2 5’IU3’
3’CC5’		 −1.03 3 5’AU3’
3’CG5’		 −23.12 1 5’IU3’
3’CG5’		 −20.12 1
5’CG3’
3’AU5’		 −2.11 3 5’CG3’
3’IU5’		 −0.77 4 5’CG3’
3’AU5’		 −21.52 3 5’CG3’
3’IU5’		 −11.35 4
5’AU3’
3’UA5’		 −1.10 6 5’IU3’
3’UA5’		 −0.50 5 5’AU3’
3’UA5’		 −10.59 5 5’IU3’
3’UA5’		 −7.82 6
5’AU3’
3’AU5’		 −0.93 7.5 5’AU3’
3’IU5’		 −0.41 6 5’AU3’
3’AU5’		 −7.68 6.5 5’AU3’
3’IU5’		 −3.82 7
5’UA3’
3’AU5’		 −1.33 5 5’UA3’
3’IU5’		 −0.37 7 5’UA3’
3’AU5’		 −4.78 8 5’UA3’
3’IU5’		 −3.15 8
5’AU3’
3’AU5’		 −0.93 7.5 5’IU3’
3’AU5’		 −0.43 8 5’AU3’
3’AU5’		 −7.68 6.5 5’IU3’
3’AU5’		 −8.55 5
MADa 1.1 0.9
a

Mean absolute deviation between experimental NN pairs for A-U and I•U and between computational NN pairs for A-U and I•U