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. Author manuscript; available in PMC: 2017 Sep 14.
Published in final edited form as: J Am Chem Soc. 2016 Sep 1;138(36):11890–11895. doi: 10.1021/jacs.6b06843

Table 2.

Electric field projected along the carbonyl of 19NT from DFT calculations

WT KSI-Cl-Y16 KSI-Cl-Y57 KSI-Cl-Y32
O-H16 dipole (D)a 2.74 2.62 2.89 2.71
O16 – OL (Å) 2.48 2.58 2.49 2.49
Electric field
calculated
(MV/cm)b 		−74.5
(−50.8, −23.7)		 −53.4
(−33.6, −19.8)		 −80.9
(−55.0, −25.9)		 −75.5
(−51.8, −23.7)
Observed from
VSE (MV/cm)		 −141.3 ± 4.3 −118.5 ± 3.7 −121.6 ± 3.9 −131.3 ± 4.0
a

The dipole moments are calculated from ESP charges derived using Merz-Kollman scheme.

b

The electric field is calculated via Coulomb’s law from the O-H dipoles of the two residues (16, 103) that are directly H-bonded with 19NT. The first number in the parenthesis refers to the contribution to the electric field from residue 16 and the second to residue 103.