Table 5.

Summary of the statistical significance in comparing NMR observed chemical shifts with the FF parameters (original and optimized) for PaaA2 system.

	Original FF			Optimized FF
Atom type	R2	Standard error	p-value	R2	Standard error	p-value
N	0.11	0.123	1.31E-05	0.42	0.072	1.23E-14
Cα	0.84	0.056	5.67E-27	0.91	0.039	5.68E-35
Cβ	0.99	0.009	4.52E-72	1.00	0.005	5.53E-85
C	0.44	0.108	9.64E-10	0.63	0.090	5.42E-14

These were calculated using the sckit.learn package (Pedregosa et al., 2011; Buitinck et al., 2013).