Table 2.

Geometric and energetic analyses from MD for interactions of residues with large CSD and a trend in ¹H NMR frequencies following the rank order in the binding enthalpy of the three complexes.

	Src SH2-pYEEI	Src SH2-cpYEEI	Src SH2-fpYEEI
R175 Nη1-Hη11---O-P
<h-bond> a	2.082	2.100	2.078
<Ener> c	−136.9 (6.0)	−135.8 (6.7)	−136.7 (5.8)
<rNO> b	2.69 (0.11)	2.67 (0.10)	2.68 (0.11)
E178 N-H---O-P
<h-bond> a	.984	1.001	0.895
<Ener> d	−11.9 (0.4)	−11.7 (0.4)	−10.8 (2.9)
<rHO> b	1.86 (0.19)	1.83 (0.14)	2.04 (0.63)
<rNO> b	2.82 (0.17)	2.78 (0.13)	2.97 (0.58)
+1 E N-H---O=C H201
<h-bond> a	0.889	0.586	0.876
<Ener> e	−2.8 (0.1)	−1.8 (1.0)	−2.6 (0.2)
<rHO> b	2.03 (0.20)	2.65 (0.84)	2.10 (0.28)
<rNO> b	2.97 (0.18)	3.49 (0.73)	3.02 (0.23)

^aaverage number of hydrogen bonds per snapshot

^baverage distance (Å) with standard error in parenthesis

^caverage nonbonded energy (kcal/mol) between xpY(Cζ-O-PO₃) and R175(Nη₁Hη₁₁Hη₁₂Nη₂Hη₂₁Hη₂₂CζNεHε)

^daverage nonbonded energy (kcal/mol) between xpY(Cζ-O-PO₃) and E178(H_NNCαHα)

^eaverage nonbonded energy (kcal/mol) between xpY+1(H_NNCαHα) and Y202(OC)