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Table 2 Structural variations of backbone atoms (N, Cα, C, O) in NMR and MD conformational ensembles

From: Knottin cyclization: impact on structure and dynamics

  Lin-MCoTI MCoTI-II EETI-II
Residues 8–33 15–33 1–34 8–33 15–33 8–33 15–33
NMR a, b 0.26 (0.12) 0.15 (0.06) 1.18 (0.36) 0.51 (0.16) 0.28 (0.09) 0.34 (0.13) 0.13 (0.06)
MD c        
   300 K 0.61 0.48 0.91 0.68 0.46 0.53 0.40
   400 K 0.97 0.64 1.26 0.80 0.58 1.10 0.64
   500 K 2.04 1.61 1.97 1.25 0.82 1.67 1.33
  1. aAverage pairwise RMS deviations in Å. bValues in parentheses indicate standard deviations. cAverage atomic positional fluctuations in Å.