Table 5.

Rotational diffusion tensor characteristics for cUUCGg tetraloop.

Method	Nucleotides/Type	Datasetc	Dx *	Dy	Dz	α*	β	γ	τc *	ζ	η
Published (Akke et al, 1997)	core/NH	0°C	2.77 -	2.77 -	3.71 -	- -	- -	- -	5.4 ±0.1	1.34 ±0.12	- -
ROTDIF 3a	core/NH	0°C	2.82 ±0.56	2.82 ±0.56	3.71 ±1.32	18 ±40	133 ±19	- -	5.35 ±0.20	1.31 ±1.33	- -
ELM	-	0°C	2.14	2.67	3.66	1	91	42	5.90	1.52	0.63
Published (Duchardt and Schwalbe, 2005)	core/NH&CH	25°C	6.46 -	6.46 -	8.72 -	- -	- -	- -	2.31 ±0.13	1.35 ±0.02	- -
ROTDIF 3a	core/NH&CH	25°C	5.29 ±0.07	5.29 ±0.07	10.91 ±0.16	173 ±1	85 ±1	- -	2.33 ±0.01	2.06 ±0.06	- -
ROTDIF 3b	core/NH&CH	25°C	4.97 ±0.08	5.53 ±0.08	10.97 ±0.16	175 ±1	85 ±1	35 ±6	2.33 ±0.01	2.09 ±0.06	0.15 ±0.02
ROTDIF 3b (Robust)	all/NH&CH	25°C	4.73 ±0.13	5.24 ±0.13	11.56 ±0.26	174 ±2	86 ±1	20 ±9	2.32 ±0.01	2.32 ±0.10	0.12 ±0.03
ELM	-	25°C	4.67	5.81	7.97	1	91	42	2.71	1.52	0.63
Published (Ferner et al, 2008)	core/CH	44°C	9.42	9.42	13.84	-	-	-	1.53	1.47	-
ROTDIF 3a	core/CH	44°C	7.14 ±0.26	12.19 ±0.25	12.19 ±0.25	131 ±4	162 ±4	- -	1.59 ±0.02	0.59 ±0.03	- -
ROTDIF 3b	core/CH	44°C	6.96 ±0.27	11.50 ±0.40	13.11 ±0.61	50 ±20	116 ±17	107 ±38	1.58 ±0.02	0.57 ±0.24	0.43 ±0.23
ROTIDF 3a (Robust)	all/CH	44°C	7.31 ±0.39	12.15 ±0.52	12.15 ±0.52	138 ±13	166 ±9	- -	1.58 ±0.03	0.60 ±0.15	- -
ELM	-	44°C	7.55	9.41	12.90	1	91	42	1.67	1.52	0.63

^aAxially-symmetric model was used.

^bAnisotropic model was used.

^cAkke et al. collected at 0°C, Duchardt et al. collected at 25°C, and Ferner et al. collected at 44°C.

^*The units are 10⁷s⁻¹ for D_x, D_y, D_z, ns for τ_c, and degrees for α, β, and γ angles.