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. Author manuscript; available in PMC: 2019 Apr 12.
Published in final edited form as: J Phys Chem B. 2018 Mar 28;122(14):3908–3919. doi: 10.1021/acs.jpcb.8b01747

Figure 5.

Figure 5

Cyclo-(GNSRV) was predicted to have high preference to adopt a βII′+αR turn combination based on neighbor pair scoring. (A) (Top) βII′+αR turn combination for cyclo-(GNSRV) and its five parent sequences: cyclo-(GNAAA), cyclo-(ANSAA), cyclo-(AASRA), cyclo-(AAARV) and cyclo-(GAAAV). Neighbor pairs are bolded, and type II′ β-turn and tight turn αR are shown in blue and purple, respectively. (Bottom) Neighbor scores, which were calculated from using cut-off analysis for the corresponding βII′+αR turn combination. (B) Distribution of scores for the βII′+αR turn combination for the 16,807 sequences of cyclo-(X1X2X3X4X5), where X1/X2/X3/X4/X5 were G, V, F, R, D, N or S. Well-structured CP cyclo-(GNSRV) and its score is highlighted in blue. Cyclo-(GFSDV), the proxy of cyclo-(GFSEV), from simulations of cyclo-(X1AAAA), and cyclo-(GFDNV) and their associated scores are highlighted in red.