Table 4

Population statistics for host–guest turn simulations

Guest residue Sidechain-backbone H-bond at i + 2, %*Sidechain-backbone H-bond at i + 3, %*Percent in turn
Asp27.89.731.8
Asn27.316.729.4
Ser31.820.330.0
LeuN/AN/A33.7
Glu<11.720.1
Thr26.210.420.1
AlaN/AN/A26.7
  • N/A, not applicable. 

  • * Percent of the ensemble in which the indicated hydrogen bond is formed. 

  • Percent of the ensemble in which Gly is found at the i + 2 position of a β-turn. Note that turn populations in the supplementary material exceed those listed here because they represent the fraction of the ensemble in which a residue is in either the i + 1 or the i + 2 position of a turn.