Table 1.

Statistics of autoNOE-Rosetta structural ensembles computed using supervised and automated 4D-CHAINS assignments

Protein	Assignment data	Peaks	RDCs used	No. of residues	Average Rosetta energy (REU)	aFraction of residues converged (%)	Mean RMSD (Å) to average structure
RTT	Supervised	HCNH		133	−239.66	98	0.86
		HCNH+HCCH			−247.31	98	0.71
	TOCSY–NOESY	HCNH		133	−243.63	99	1
		HCNH+HCCH			−243.32	95	0.94
ms6282	Supervised	HCNH		145	−263.83	92	1.15
		HCNH+HCCH			−252.8	97	0.9
	TOCSY–NOESY	HCNH		145	−262.95	93	1.19
		HCNH+HCCH			−262.57	93	0.94
aLP	Supervised	HCNH		198	−324.46	99	0.84
		HCNH+HCCH			−328.5	100	0.64
	TOCSY–NOESY	HCNH		198	−274.79	86	1.49
		HCNH+HCCH			−300.55	91	1.27
nEIt	Supervised	HCNH	Yesb	248	−487.79	60	3.75
		HCNH+HCCH	Yesb		−475.61	84	1.4
	TOCSY–NOESY	HCNH	Yesb	248	−479.54	60	4.07
		HCNH+HCCH	Yesb		−491.05	91	1.36

^a Convergence statistics calculated over core residues

^b One RDC dataset was used to improve structure convergence

Average Rosetta energies (in Rosetta Energy Units (REU)) reported over 10 lowest-energy structures

All backbone heavy-atom RMSD relative to the average structure calculated over core residues