. Author manuscript; available in PMC: 2011 Sep 8.

Published in final edited form as: Structure. 2010 Sep 8;18(9):1094–1103. doi: 10.1016/j.str.2010.05.015

Table 1.

List of experimental restraints used in ENSEMBLE calculations and agreement between experimental and predicted values. See also Figures S1–S7.

Restraint type	I-2_9–164		Spinophilin_417–494		DARPP-32_1–118		I-2:PP1 complex
Restraint type	#	RMSD	#	RMSD	#	RMSD	#	RMSD
¹³C^α chemical shifts	151	0.35 ppm	77	0.35 ppm	112	0.34 ppm	100	0.33 ppm
¹³C^β chemical shifts	143	0.38 ppm	74	0.39 ppm	107	0.39 ppm	94	0.33 ppm
¹³C′ chemical shifts	151	0.41 ppm	76	0.41 ppm	105	0.42 ppm	100	0.40 ppm
¹³H^α chemical shifts	151	0.08 ppm	75	0.08 ppm	112	0.08 ppm	100	0.08 ppm
¹³H^N chemical shifts	139	0.17 ppm	67	0.17 ppm	99	0.16 ppm	93	0.17 ppm
PREs	631	0.99 Å	42	0.86 Å	437	0.70 Å	514	20.5 Å^b
R_h	1	1.9 Å	1	1.9 Å	1	1.8 Å	0	-
¹⁵N R₂^a	141	0.85	67	0.62	102	0.68	92	0.68

The ¹⁵N R₂ restraints are applied by enforcing a correlation between experimental values and contacts within the ensemble and thus these values represent a Pearson correlation, not an RMSD.

The PRE restraints were utilized in a very different way in the I2:PP1 complex than for the unbound intrinsically disordered ensembles which accounts for this large RMSD value – see the Methods for more details.