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. Author manuscript; available in PMC: 2014 Jul 8.
Published in final edited form as: Amino Acids. 2012 Oct;43(4):1471–1483. doi: 10.1007/s00726-012-1220-3

Table 1.

Energies and refinement statistics for the families of NMR structures.

NMR distance & dihedral constraints, Energies and statistics (R7G)-Crp4 (E15G)-Crp4
Distances Total inter-residual NOE 142 199
        Sequential NOE (|i-j| = 1) 76 79
        Medium-range NOE (|i-j| ≤ 4) 18 17
        Long-range NOE (|i-j| > 4) 48 103
        Hydrogen bonds 13 6
Dihedral angles (backbone φ / side chain χ1) 23 / 8 20 / 10
Violations (NOE °0.2 A / dihedral ° 3°) 0 / 0 2 / 0
Energy total −1085±24 −885±23
    Bonds 6.37±0.63 6.47±0.75
    Angles 34.2±4.7 37.9±4.6
    Impropers 5.69±0.84 5.65±1.3
    VdW −84.3±4.8 −86.9±7.1
    NOE 4.65±1.4 7.29±3.18
    Experimental dihedrals 0.24±0.15 0.13±0.13
    Dihedrals 141±29 138±13
    Electrostatic −1139±29 −994±23
Average Pairwise RMSD[a] (backbone atoms) 0.65±0.20 1.16±0.26
            (heavy atoms) 1.84±0.24 2.33±0.30
Ramachandran Statistics: Most Favoured 74.2% 69.8%
            Additionally allowed 25% 24%
            Generously allowed 0.2% 3.8%
            Disallowed 0.6% 2.5%

[a] Pairwise RMSDs were calculated among 20 refined structures over the structured region, residues 4-29.