Table 3.

Internal backbone RMSD values (ten lowest energy structures) and backbone RMSD values versus the x-ray crystal structure PDB entry 2QMT as a function of refinement method and statistical agreement with chemical shielding surfaces and isotropic chemical shifts predicted by SPARTA.

Structurea		bbRMSDb (Å)	RMSD vs. c 2QMT (Å)	Most Favored d Regions	R2 e CST	σ CSTf (ppm)	σ Cα δisog (ppm)
1	N	0.59 ± 0.08	1.30 ± 0.08	56.0%	0.92	4.38	1.28
2	NT	0.29 ± 0.06	1.15 ± 0.03	92.0%	0.96	3.03	1.08
3	NC (uncalibrated)	0.38 ± 0.08	1.13 ± 0.04	82.0%	0.99	1.56	1.12
4	NCT	0.23 ± 0.03	1.01 ± 0.04	93.8%	0.99	1.66	1.08
5	NCTV	0.19 ± 0.04	1.01 ± 0.03	95.6%	0.99	1.69	1.03
6	NCTV (semi-empirical)	0.19 ± 0.04	0.98 ± 0.04	96.0%	0.99	1.81	1.08
7	NTV (semi-empirical)	0.27 ± 0.03	1.04 ± 0.03	98.4%	0.97	2.52	1.18
8	NC (calibrated)	0.27 ± 0.06	1.09 ± 0.04	88.0%	0.99	1.56	1.09
9	2QMT			96.0%	0.97	2.52	0.93
10	2JSV	0.31 ± 0.06	1.43 ± 0.08	92.0%	0.97	2.91	1.06
	Solid vs. Solution δiso						0.59

^aAcronyms here indicate: N = distances, T = TALOS dihedral angles, C = Cα CST constraints, V = Vector Angles, and “semi-empirical” refers to calculations using RAMA and HBDB potentials.

^bRMSD of ten lowest energy structures.

^cRMSD between ten lowest energy structures and the 2QMT crystal structure.

^dThe percentage of residues occupying most favored regions of Ramachandran space.

^eCorrelation coefficient between experimental chemical shift tensor elements and theoretical chemical shielding.

^fRMSD between experimental anisotropic shifts and theoretical shieldings.

^gRMSD between experimental isotropic chemical shifts and chemical shifts predicted by SPARTA.