. 2014 Oct 28;53(46):7170–7183. doi: 10.1021/bi5009326

Table 3. Summary of the Experimental Restraints and How Well They Were Satisfied during the PRE-RMD Simulations^a.

	data				Q values
protein	N_PRE	N_wPRE	N_fPRE	% discarded	Q_{R_h}	Q_wPRE	Q_fPRE
αS	595	476	119	17	0.006	0.19	0.20
βS	635	508	127	17	0.005	0.20	0.19
βS_HC	578	462	116	3	0.020	0.20	0.28

N_PRE is the total number of distances derived from the PRE–NMR experiment, and N_wPRE and N_fPRE are the numbers of distances in the working and free data sets, comprising 80 and 20% of the total data, respectively. The percentage of the experimental data that was discarded due to uncertainties of >10% is also shown. The Q values (eq 8) quantify how well the experimental ⟨R_h^–1⟩^–1 (Q_{R_h}) and the working (Q_wPRE) and free (Q_fPRE) distances were satisfied by the ensemble of structures obtained using PRE-RMD.

Table 3. Summary of the Experimental Restraints and How Well They Were Satisfied during the PRE-RMD Simulationsa.

Table 3. Summary of the Experimental Restraints and How Well They Were Satisfied during the PRE-RMD Simulations^a.