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. 2022 Oct 27;126(44):8901–8912. doi: 10.1021/acs.jpcb.2c03076

Table 1. Fraction of Alpha-Helical Conformations Measured by α-Helical Hydrogen Bonds (HB), Backbone Dihedrals (PP), and DSSP Algorithma.

system HB PP DSSP
ALA5 h 0.026 ± 0.006 0.090 ± 0.005  
ALA5 e 0.032 ± 0.006 0.096 ± 0.004  
ALA5 h+e 0.029 ± 0.004 0.093 ± 0.003  
ALA8 h 0.060 ± 0.021 0.117 ± 0.019 0.04
ALA8 e 0.068 ± 0.020 0.122 ± 0.016 0.05
ALA8 h+e 0.063 ± 0.014 0.119 ± 0.012 0.05
ALA15 h 0.219 ± 0.132 0.254 ± 0.112 0.21
ALA15 e 0.278 ± 0.116 0.306 ± 0.099 0.27
ALA15 h+e 0.249 ± 0.087 0.280 ± 0.075 0.24
ALA21 h 0.590 ± 0.099 0.584 ± 0.085 0.58
ALA21 e 0.585 ± 0.151 0.578 ± 0.131 0.60
ALA21 h+e 0.588 ± 0.090 0.581 ± 0.078 0.59
(AAQAA)3 h 0.236 ± 0.099 0.270 ± 0.086 0.23
(AAQAA)3 e 0.198 ± 0.083 0.237 ± 0.073 0.19
(AAQAA)3 h+e 0.217 ± 0.065 0.254 ± 0.057 0.21
KR1 h 0.046 ± 0.023 0.056 ± 0.027 0.06
KR1 e 0.057 ± 0.030 0.070 ± 0.039 0.04
KR1 h+e 0.052 ± 0.018 0.063 ± 0.020 0.05
a

See the “Materials and Methods” section for details. Averaged results for the two probed trajectories in the case of each peptide are highlighted in light gray. ALAn results are from ref (4).