Table 3. Correlation of RCI with model-free order parameter, RMSFs of MD and NMR ensembles

Table 3. Correlation of RCI with model-free order parameter S², RMSFs of MD and NMR ensembles

Protein	BMRB^c	PDB	MD^rmsd	1-S²	NMR^rmsd
Cadherin - N^a	4380	1SUH	0.86	0.60^d	0.77
Disulfide Isomerase^a	4156	2BJX	0.94	0.83^d	0.97
Ets-1, 1-110^a	4205	1BQV	0.74	0.83^d	0.74
FimC^a	4070	1BF8	0.78	0.70^d	0.84
GEF of hEF-1b	4117	1B64	0.8	0.78	0.72
Hngal^a	4267	1DFV	0.87	0.73¹	n/a^e
HSF ^a	4046	1HKT	0.74	0.76^d	0.85
Kh of Hnrnp K	4405	1KHM	0.79	0.83²	0.89
OMTKY3 ^a	5473	1OMT	0.77	0.71³	0.73
PyJ^a	4403	1FAF	0.93	0.87⁴	0.83
S4 D41 ^a	4577	1C06	0.87	0.77^d	0.89
Syntaxin 1A ^a	4198	1BR0	0.75	0.74^d	0.71
SV40 T DBD ^a	4127	2TBD	0.82	0.81^d	0.90
Ubiquitin ^a	5387	1D3Z 1XQQ^f	0.81	0.80⁵	0.81 ^f
Eh1 of Eps15^b	4140	1QJT	0.74	0.71^d	0.62
Foxo4 ^b	4675	1E17_W	0.81	0.74^d	0.77
HIV-1 Gag^b	5316	1L6N	0.77	0.81^d	n/a^g
Interleukin-4 ^b	4094	1BCN	0.96	0.77⁶	0.88

PDB IDs of protein models used in MD simulations, prediction of S², and calculation of RMSD of NMR ensembles are shown in the third column. ^a Proteins used in the grid search.^b Proteins not included in the grid search. ^c BMRB accession number. ^d Predicted⁷ S². ^e NMR ensemble of Hngal is not available.^f Ubiquitin model with PDB ID 1XQQ was used to determine the RMSD of the ubiquitin NMR ensemble. ^g Reliable determination of RMSD was impossible due to domain reorientation in NMR ensemble (1L6N). _W Water-refined model from DRESS database⁸.

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