Authorea

\label{table:ensembles}

Comparison of chemical shifts predicted using various methods to experimental values measured for ubiquitin corrected for random coil effects. The RMSD values are computed after linear regression. The predictions are done using a single x-ray structure (1UBQ) and five NMR-derived ensembles of varying size (indicated in parentheses for 1UBQ) without further refinement of the structure.
	C\(\alpha\)	C\(\beta\)	C’	H\(\alpha\)	H\(^\text{N}\)	N
	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)
ProCS15
1UBQ (1)	1.7 (0.74)	2.0 (0.50)	1.7 (0.85)	0.3 (0.80)	0.6 (0.94)	3.7 (0.80)
1D3Z (10)	1.3 (0.81)	1.7 (0.62)	1.7 (0.76)	0.3 (0.81)	0.5 (0.66)	3.2 (0.83)
2K39 (116)	1.1 (0.84)	1.7 (0.52)	1.7 (0.69)	0.3 (0.81)	0.5 (0.61)	3.6 (0.69)
1XQQ (128)	1.1 (0.84)	1.8 (0.49)	1.6 (0.74)	0.3 (0.82)	0.5 (0.61)	3.7 (0.73)
2LJ5 (301)	1.1 (0.86)	1.7 (0.55)	1.6 (0.69)	0.3 (0.82)	0.6 (0.58)	3.6 (0.74)
2KOX (640)	1.0 (0.89)	1.7 (0.56)	1.6 (0.71)	0.2 (0.86)	0.5 (0.65)	3.5 (0.78)
CheShift-2
1UBQ	1.9 (0.58)	1.9 (0.47)
1D3Z	1.3 (0.76)	1.3 (0.70)
2K39	1.3 (0.80)	1.5 (0.62)
1XQQ	1.3 (0.81)	1.6 (0.56)
2LJ5	1.2 (0.82)	1.4 (0.65)
2KOX	1.2 (0.83)	1.4 (0.66)
CamShift
1UBQ	1.7 (0.75)	1.9 (0.58)	1.2 (0.74)	0.3 (0.71)	0.6 (0.52)	4.5 (0.54)
1D3Z	1.0 (0.87)	1.2 (0.75)	0.9 (0.85)	0.3 (0.80)	0.5 (0.70)	2.7 (0.72)
2K39	1.1 (0.84)	1.2 (0.80)	1.0 (0.83)	0.2 (0.87)	0.4 (0.73)	2.9 (0.65)
1XQQ	1.1 (0.84)	1.2 (0.77)	0.9 (0.85)	0.2 (0.87)	0.5 (0.68)	2.9 (0.64)
2LJ5	1.0 (0.86)	1.4 (0.68)	0.9 (0.85)	0.2 (0.87)	0.5 (0.71)	3.1 (0.59)
2KOX	1.0 (0.88)	1.1 (0.78)	0.9 (0.85)	0.2 (0.85)	0.4 (0.73)	2.8 (0.67)
PPM_One
1UBQ	0.7 (0.94)	1.1 (0.84)	0.9 (0.85)	0.2 (0.87)	0.6 (0.49)	2.2 (0.81)
1D3Z	0.6 (0.96)	0.9 (0.88)	0.8 (0.89)	0.2 (0.89)	0.4 (0.78)	1.8 (0.89)
2K39	0.8 (0.95)	1.0 (0.88)	0.8 (0.89)	0.2 (0.92)	0.4 (0.78)	2.2 (0.81)
1XQQ	0.8 (0.91)	1.1 (0.84)	0.8 (0.88)	0.2 (0.92)	0.4 (0.73)	2.2 (0.82)
2LJ5	0.6 (0.95)	0.9 (0.88)	0.8 (0.89)	0.2 (0.93)	0.4 (0.74)	2.1 (0.84)
2KOX	0.6 (0.96)	0.9 (0.89)	0.8 (0.89)	0.2 (0.93)	0.4 (0.78)	2.0 (0.85)
Sparta+
1UBQ	0.7 (0.94)	1.0 (0.85)	0.9 (0.86)	0.2 (0.85)	0.6 (0.48)	2.0 (0.84)
1D3Z	0.6 (0.95)	0.9 (0.87)	1.0 (0.83)	0.2 (0.86)	0.4 (0.77)	1.8 (0.88)
2K39	0.7 (0.95)	0.9 (0.88)	1.0 (0.85)	0.2 (0.89)	0.4 (0.78)	2.2 (0.83)
1XQQ	0.7 (0.93)	1.0 (0.86)	1.0 (0.84)	0.2 (0.92)	0.4 (0.72)	2.2 (0.82)
2LJ5	0.6 (0.96)	0.9 (0.88)	1.0 (0.84)	0.2 (0.91)	0.4 (0.76)	2.1 (0.84)
2KOX	0.6 (0.96)	0.9 (0.89)	1.0 (0.84)	0.2 (0.91)	0.4 (0.77)	2.0 (0.86)
shAIC
1UBQ	0.7 (0.93)	1.1 (0.83)	0.8 (0.89)	0.3 (0.82)	0.5 (0.69)	2.0 (0.84)
1D3Z	0.6 (0.95)	1.0 (0.85)	0.7 (0.91)	0.2 (0.85)	0.4 (0.77)	1.8 (0.87)
2K39	0.7 (0.94)	1.0 (0.84)	0.7 (0.92)	0.2 (0.85)	0.4 (0.78)	2.1 (0.83)
1XQQ	0.7 (0.94)	1.1 (0.80)	0.7 (0.91)	0.2 (0.85)	0.4 (0.72)	2.2 (0.82)
2LJ5	0.6 (0.95)	1.0 (0.86)	0.7 (0.91)	0.2 (0.86)	0.4 (0.75)	2.1 (0.84)
2KOX	0.7 (0.94)	1.0 (0.85)	0.7 (0.91)	0.2 (0.85)	0.4 (0.74)	2.0 (0.86)
ShiftX2
1UBQ	0.5 (0.97)	0.4 (0.97)	0.4 (0.97)	0.1 (0.99)	0.1 (0.98)	1.3 (0.94)
1D3Z	0.4 (0.98)	0.7 (0.94)	0.6 (0.95)	0.1 (0.96)	0.2 (0.93)	1.6 (0.91)
2K39	0.4 (0.98)	0.7 (0.93)	0.7 (0.93)	0.1 (0.98)	0.2 (0.92)	2.1 (0.85)
1XQQ	0.5 (0.97)	0.8 (0.91)	0.7 (0.93)	0.1 (0.99)	0.3 (0.90)	2.0 (0.86)
2LJ5	0.4 (0.98)	0.6 (0.95)	0.7 (0.94)	0.1 (0.98)	0.3 (0.92)	1.9 (0.87)
2KOX	0.4 (0.98)	0.6 (0.95)	0.7 (0.93)	0.1 (0.98)	0.2 (0.92)	1.8 (0.88)