By combining 57 BE-META simulation results of cyclo-(X1X2AAA), where X1, X2 were one of the eight amino acids A, D, F, G, N, R, S and V, a scoring function that can be used to predict the likelihood of a cyclic pentapeptide adopting a specific structure was developed.242 Cyclo-(GNSRV) was predicted to be well-structured with a type-II’ β turn at GN (backbone highlighted in blue) and an αR tight turn at R (backbone highlighted in magenta). This prediction was supported by experimental NMR results.