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. 2016 Nov 23;7:13583. doi: 10.1038/ncomms13583

Table 1. Experimental restraints and structural statistics for an ensemble of 20 NMR structures for the PEP-19:apo C-CaM complex.

NMR distance, RDC and dihedral constraints
 Distance restraints
  Total NOEs 1,926
  C-CaM
   Intraresidue (|i−j|=0) 599
   Sequential (|i−j|=1) 280
   Medium range (1<|i−j|<5) 213
   Long range (|i−j|≥5) 174
  PEP-19 (Phe30–Ser62)
   Intraresidue (|i−j|=0) 212
   Sequential (|i−j|=1) 120
   Medium range (1<|i−j|<5) 113
   Long range (|i−j|≥5) 1
  Intermolecular 198
  Ambiguous 16
 Total predicted hydrogen bonds 98
  C-CaM 62
  PEP-19 (Phe30–Ser62) 36
 Total RDC restraints (H–N) 60
  C-CaM 60
  PEP-19 0
 Total dihedral angle restraints 162
  C-CaM 112
  PEP-19 (Phe30–Ser62) 50
   
Structural statistics
 Violations  
  Distance constraints (Å) 0.029±0.002
  Dihedral angle constraints (°) 0.34±0.08
  RDC constraints (Hz) 0.096±0.013
  Max. distance constraint violation (Å) <0.5
  Max. dihedral constraint violation (°) <5.0
 Deviations from idealized geometry
  Bond lengths (Å) 0.002±0.000
  Bond angles (°) 0.496±0.005
  Impropers (°) 0.429±0.016
 Average pairwise RMSD (Å)
  C-CaM (Glu81–Ala128 and Gln135–Thr146)  
   Backbone 0.40±0.08
   All heavy atoms 1.32±0.10
  PEP-19 (Phe30–Lys57)  
   Backbone 0.53±0.12
   All heavy atoms 1.53±0.15

RDC, residual dipolar couplings; RMSD, root-mean-square deviation.