Table 2 Criteria for the principal components (PC) scores determining the sets of residues of particular dynamics
Criteria | Description and interpretation | Corresponding group of data set in Fig. 3 |
|---|---|---|
\({{{\rm{PC}}}}1 > \sqrt{{{{{\rm{PC}}}}2}^{2}+{{{{\rm{PC}}}}3}^{2}}\) | Residues, where the decreased J(0) compensates for the increased J(0.87ωH) and J(ωN) (i.e., increased fast ps-ns dynamics) and this compensation effect prevails over the other two mechanisms (explained by PC2 and PC3) | G1, orange spheres in Fig. 3 |
\(-{{{\rm{PC}}}}1 > \sqrt{{{{{\rm{PC}}}}2}^{2}+{{{{\rm{PC}}}}3}^{2}}\) | Residues, where the increased J(0) compensates for the decreased J(0.87ωH) and J(ωN) (i.e., decreased fast ps-ns dynamics) and this compensation effect prevails over the other two mechanisms (explained by PC2 and PC3) | G2, blue spheres in Fig. 3 |
\({{{\rm{PC}}}}2 > \sqrt{{{{{\rm{PC}}}}1}^{2}+{{{{\rm{PC}}}}3}^{2}}\) | Residues, where J(0) (and less evidently J(ωN)) is increased without compensation on the time scale defined by J(0.87ωH) and this effect prevails over the other two mechanisms (explained by PC1 and PC3) | G3, yellow spheres in Fig. 3 |
\({{{\rm{PC}}}}3 > \sqrt{{{{{\rm{PC}}}}1}^{2}+{{{{\rm{PC}}}}2}^{2}}\) | Residues, where the decreased J(ωN) compensates for the increased J(0.87ωH) and this compensation effect prevails over the other two mechanisms (explained by PC1 and PC2)# | G4, pink spheres in Fig. 3 |
\(-{{{\rm{PC}}}}3 > \sqrt{{{{{\rm{PC}}}}1}^{2}+{{{{\rm{PC}}}}2}^{2}}\) | Residues, where the increased J(ωN) compensates for the decreased J(0.87ωH) and this compensation effect prevails over the other two mechanisms (explained by PC1 and PC2)# | G5, green spheres in Fig. 3 |
