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. Author manuscript; available in PMC: 2017 Jun 23.
Published in final edited form as: J Phys Chem B. 2016 Jun 14;120(24):5325–5339. doi: 10.1021/acs.jpcb.6b02608

Table 2.

Summary of reference results on ppII. The red As represent the studied residues.

Reference System Methodology (ϕ, ψ) of ppII ppII population other population
Tamburro3, 74 PDB (−75°, 145°)
Hamm1719 A AA 2D IR (−60°, 140°) 80% α = 20%
Schweitzer-Stenner1112 A AA Polarized Raman, FTIR, VCD and ECD (−60°, 150°) 50% β = 50%
Schweitzer-Stenner16 A AA Polarized Raman, FTIR, and VCD (−70° ± 20°, 150° ± 20°) 84% β = 16%
A AA (−69° ± 10°, 140° ± 10°) 84% β = 8%, α = 4%, γ = 5%
Schweitzer-Stenner14 A AKA Polarized Raman, FTIR, VCD, ECD and NMR (−65°, 150°) 63% β = 7%, α = 30%
A AAA (−65°, 150°) 66% β = 14%, α = 20%
AA AA (−70°, 140°) 73% β = 17%, α = 10%
Cho31 Averaged A AA NMR, used 3J(HN,Hα) from Ref20 AMBER ff03 65% β = 35%
Gromos 43A1 88% β = 12%
Graf20 A AAAA NMR Gromos 43A1 84% β = 16%
This work A AAAA Fitting (−60°, 150°)
C36 prediction (−61°, 145°) 59% β = 22%, α = 12%
Simulation based on C36 ensemble (−61°, 145°) ~100%