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. Author manuscript; available in PMC: 2014 Mar 15.
Published in final edited form as: J Comput Chem. 2012 Nov 29;34(7):593–603. doi: 10.1002/jcc.23178

Table 1.

RMS differences and correlation coefficients between (Ala)4-X-(Ala)4 χ1, χ2 rotamer distributions and those of folded and unfolded proteins, for the different backbone conformations of (Ala)4-X-(Ala)4 over all the studied amino acids.

Average RMSD Correlation coefficients
C22/CMAP C36 C22/CMAP C36
χ 1 χ 2 χ 1 χ 2 χ 1 χ 2 χ 1 χ 2
Unfolded Protein Simulations
C5 0.39 0.16 0.39 0.20 −0.25 0.76 −0.18 0.43
PPII 0.15 0.14 0.18 0.13 0.80 0.74 0.79 0.67
C7eq 0.18 0.16 0.15 0.18 0.74 0.68 0.85 0.54
αR 0.33 0.16 0.24 0.17 0.23 0.67 0.45 0.44
Folded Protein Simulations
C5 0.39 0.14 0.46 0.21 −0.35 0.80 −0.27 0.43
PPII 0.18 0.13 0.20 0.20 0.64 0.77 0.71 0.44
C7eq 0.18 0.16 0.18 0.22 0.79 0.71 0.83 0.44
αR 0.29 0.16 0.26 0.18 0.33 0.72 0.43 0.48