Table 1.

Experimental and fitted NMR relaxation data for HTD-2.

Residue	Dataa	500	600	900	500	600	900	θ (deg)	τi (ps)	S2	RMSDb
1 Gly	Exp	0.57	0.65	0.71	−0.26	0.03	0.57	111
	IsoRigidc	0.46	0.47	0.46	−0.36	0.00	0.55				0.33
	Ax Rigidd	0.46	0.48	0.47	−0.39	−0.04	0.52	111			0.33
	Iso + Inte	0.63	0.65	0.63	−0.29	0.05	0.57		2	0.71	0.10
2 Ile	Exp	0.57	0.60	0.61	−0.36	0.05	0.60	80
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.23
	Ax Rigid	0.47	0.49	0.48	−0.47	−0.10	0.49	80			0.25
	Iso + Int	0.59	0.60	0.59	−0.30	0.05	0.56		3	0.76	0.06
3 Cysf	Exp				−0.23	0.07	0.58	91
	IsoRigid				−0.36	0.00	0.55				0.11
	Ax Rigid				−0.49	−0.11	0.48	91			0.24
	Iso + Int				−0.30	0.05	0.56		25	0.93	0.05
4 Arg	Exp	0.59	0.58	0.57	−0.47	0.04	0.63	82
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.22
	Ax Rigid	0.47	0.49	0.48	−0.48	−0.10	0.49	82			0.22
	Iso + Int	0.58	0.59	0.58	−0.32	0.02	0.52		18	0.77	0.13
5 Cys	Exp	0.56	0.60	0.63	0.39	0.06	0.67	79
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.25
	Ax Rigid	0.47	0.49	0.48	−0.46	0.09	0.49	79			0.27
	Iso + Int	0.59	0.60	0.58	−0.28	0.06	0.57		1	0.77	0.11
6 Ile	Exp	0.54	0.56	0.56	−0.38	0.13	0.65	67
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.20
	Ax Rigid	0.46	0.47	0.47	−0.38	−0.02	0.53	67			0.21
	Iso + Int	0.55	0.56	0.55	−0.28	0.06	0.58		0	0.82	0.10
7 Cys	Exp	0.53	0.57	0.57	−0.35	0.12	0.61	86
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.19
	Ax Rigid	0.48	0.49	0.48	−0.49	−0.11	0.48	86			0.25
	Iso + Int	0.55	0.56	0.55	−0.28	0.06	0.58		0	0.82	0.08
8 Gly	Exp	0.55	0.57	0.63	−0.30	0.09	0.62	87
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.23
	Ax Rigid	0.48	0.49	0.48	−0.49	−0.11	0.48	87			0.29
	Iso + Int	0.58	0.59	0.58	−0.28	0.06	0.57		1	0.78	0.08
9 Arg	Exp	0.61	0.65	0.64	−0.31	0.08	0.56	85
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.30
	Ax Rigid	0.48	0.49	0.48	−0.48	−0.11	0.48	85			0.33
	Iso + Int	0.63	0.64	0.62	−0.29	0.06	0.57		2	0.72	0.04
10 Argg	Exp	0.67	0.69		−0.29	−0.04	0.47	76
	IsoRigid	0.46	0.47		−0.36	0.00	0.55				0.31
	Ax Rigid	0.47	0.48		−0.45	−0.08	0.50	76			0.31
	Iso + Int	0.67	0.68		−0.35	−0.02	0.49		18	0.66	0.05
11 Ile	Exp	0.62	0.64	0.64	−0.28	−0.07	0.56	117
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.31
	Ax Rigid	0.46	0.47	0.46	−0.34	0.00	0.54	117			0.31
	Iso + Int	0.63	0.64	0.63	−0.32	0.02	0.53		12	0.71	0.07
12 Cysf	Exp				−0.21	0.09	0.51	89
	IsoRigid				−0.36	0.00	0.55				0.13
	Ax Rigid				−0.49	−0.11	0.48	89			0.25
	Iso + Int				−0.29	0.05	0.57		24	0.96	0.08
13 Arg	Exp	0.58	0.57	0.60	−0.38	0.04	0.59	91
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.21
	Ax Rigid	0.48	0.49	0.48	−0.49	−0.11	0.48	91			0.23
	Iso + Int	0.57	0.59	0.57	−0.29	0.05	0.57		12	0.78	0.07
14 Cys	Exp	0.56	0.59	0.59	−0.39	0.06	0.65	101
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.22
	Ax Rigid	0.47	0.49	0.48	−0.46	−0.09	0.49	101			0.24
	Iso + Int	0.59	0.60	0.58	−0.29	0.05	0.57		4	0.77	0.09
15 Ile	Exp	0.54	0.55	0.58	−0.38	0.13	0.64	114
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.20
	Ax Rigid	0.46	0.47	0.47	−0.37	−0.01	0.53	114			0.20
	Iso + Int	0.55	0.56	0.55	−0.28	0.06	0.58		0	0.82	0.10
16 Cys	Exp	0.52	0.58	0.59	−0.25	0.07	0.62	98
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.21
	Ax Rigid	0.47	0.49	0.48	−0.47	−0.10	0.49	98			0.27
	Iso + Int	0.56	0.57	0.56	−0.28	0.06	0.58		0	0.81	0.06
17 Gly	Exp	0.61	0.58	0.61	−0.32	0.08	0.65	94
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.25
	Ax Rigid	0.48	0.49	0.48	−0.49	−0.11	0.48	94			0.30
	Iso + Int	0.59	0.61	0.59	−0.28	0.06	0.58		0	0.76	0.07
18 Arg	Exp	0.60	0.68	0.71	−0.25	0.04	0.44	127
	IsoRigid	0.46	0.47	0.46	−0.36	0.00	0.55				0.37
	Ax Rigid	0.44	0.45	0.45	−0.22	0.10	0.58	127			0.40
	Iso + Int	0.67	0.68	0.66	−0.32	0.02	0.53		10	0.67	0.11
RMSDh	IsoRigid	0.47	0.55	0.63	0.23	0.23	0.22
	Ax Rigid	0.46	0.53	0.58	0.44	0.47	0.35
	Iso + Int	0.12	0.05	0.13	0.23	0.11	0.18

^aAbbreviations used: Exp, experimental data; Iso Rigid, isotropic rigid; Ax Rigid, axial rigid; Iso + Int, isotropic with internal motion.

^bRMSD is the root mean square deviation between the experimental and fitted (calc) T₁ and NOE values. The NOE deviations were weighted by 50% because of their intrinsically higher errors compared to the T₁ values.

$$\mathit{RMSD}=\sqrt{\mathrm{\sum }{(T_1\mathit{exp}-T_1\mathit{calc})}^2+\mathrm{\sum }[0.5{(\mathit{NOEexp}-\mathit{NOEcalc})}^2]}$$

^cFor isotropic rigid motion, the overall correlation time, τ₀ = 1.04 ns.

^dFor axial rigid motion, the overall correlation time, τ₀ = 1.09 ns and the D_ratio = 2.44.

^eFor isotropic with internal motion, the overall correlation time, τ₀ = 1.09 ns.

^fThe ¹⁵N HSQC peaks for Cys3 and Cys12 were overlapped with those of Ile6 and Ile15 and a satisfactory exponential fit could not be obtained to determine T₁.

^gBroadening of the Arg10 NH peak resulted in a poor exponential fit so Arg10 T₁ was excluded from the analysis.

^hRMSD is the root-mean-square deviation between the experimental and fitted T₁ and NOE values calculated over all the residues at each field strength.