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. Author manuscript; available in PMC: 2020 Apr 9.

Published in final edited form as: J Chem Theory Comput. 2019 Mar 12;15(4):2734–2742. doi: 10.1021/acs.jctc.9b00054

Table 2.

³J Couplings for Tetranucleotides

		AAAA			CCCC			GACC
	Expt^d	OPLS-AA	OPLS-AA/M	Expt^d	OPLS-AA	OPLS-AA/M	Expt^d	OPLS-AA	OPLS-AA/M
β 2^a	3.8	5.2±0.4	3.7±1.5	3.8	6.3±0.2	6.7±0.2	3.7	4.5±0.6	3.7±0.1
	1	15.0±2.8	2.3±0.6	1.2	7.2±2.9	1.3±0.0	0.9	6.9±0.5	2.2±0.4
β 3^a	3	4.7±0.5	2.9±0.5	3.9	5.3±0.1	4.5±0.3	4.0	4.4±0.4	4.4±0.3
β 3^a	1	13.5±0.8	2.6±0.6	0.5	7.6±3.5	2.0±0.5	2.0	5.8±3.7	2.3±1.1
β 4^a	3.2	4.8±0.4	3.1±0.4	3.8	6.8±0.9	4.7±0.1	4.4	5.5±0.2	4.5±0.1
β 4^a	1	10.6±3.0	2.4±0.4	1.1	6.5±0.8	1.4±0.1	2.0	5.2±0.7	1.5±0.0
γ1^b	3.8	2.7±0.2	4.0±0.5	-	2.8±0.3	2.5±1.0	4.6	2.4±0.1	4.4±1.0
γ1^b	2	8.3±0.1	4.5±1.0	-	8.0±0.3	5.0±0.1	2.3	8.5±0.2	5.1±0.1
γ2^b	2	4.1±0.3	2.5±0.2	1	4.1±0.2	3.5±0.0	~2	3.7±0.1	2.6±0.2
γ2^b	1	9.4±1.1	2.9±1.8	1	4.6±1.6	1.0±0.0	~2	4.1±0.3	3.1±2.2
γ3^b	2	4.0±0.2	2.6±0.4	2.1	4.1±0.2	2.7±0.1	1.5	3.5±0.2	2.6±0.1
γ3^b	2	8.3±0.3	3.1±2.5	1	5.5±2.0	2.4±0.7	<1	4.1±2.2	2.5±1.3
γ4^b	2	3.6±0.3	2.8±0.3	2	4.5±0.5	2.7±0.1	1.8	3.8±0.1	2.6±0.1
γ4^b	2	6.3±1.2	2.7±1.7	1.4	4.6±0.4	1.5±0.1	1.3	4.1±0.3	1.5±0.1
ε 1^c	8.45	8.1±0.5	7.0±3.0	8.8	9.5±0.5	11.1±0.0	9.3	9.2±0.3	10.5±0.2
ε 2^c	8.7	8.2±0.4	5.1±2.1	9.3	8.7±0.8	10.5±0.1	9.1	9.5±0.5	10.4±0.1
ε 3^c	8.35	8.8±0.6	5.2±1.2	9.3	9.2±0.2	10.7±0.0	9.0	9.4±0.2	10.6±0.0

^a

³J(P5-H5’), ³J(P5-H5”).

^b

³J(H4’-H5’), J(H4’-H5”).

^c

³J(H3’-P).

^d

Refs. 44, 45. Errors are the standard deviation from triplicate simulations.