Table 1.

Charges (au) and kinetic energies (kJ mol⁻¹) of the central C_alpha in the 20 tripeptides AAX (Data Set 1, Fig. 2), where X is a substituted residue.

AAX Tripeptide	Q 00	ΔQ 00	T	ΔT	Group
Alanine (A)	0.5506	0	98288.00	0	A
Cysteine (C)	0.5481	0.0024	98302.46	14.46	B
Aspartate (D)	0.5604	0.0098	98309.59	21.59	D
Glutamate (E)	0.5461	0.0045	98306.89	18.89	B
Phenylalanine (F)	0.5556	0.0049	98292.99	4.99	A
Glycine (G)	0.5562	0.0048	98295.42	7.41	A
Histidine (H)	0.5609	0.0103	98303.85	15.85	D
Isoleucine (I)	0.5546	0.0040	98296.09	8.09	A
Lysine (K)	0.5416	0.0090	98299.67	11.66	D
Leucine (L)	0.5456	0.0049	98301.49	13.49	B
Methionine (M)	0.5491	0.0015	98320.71	32.71	B
Asparagine (N)	0.5570	0.0064	98285.68	2.32	C
Proline (P)	0.5450	0.0055	98332.57	44.57	E
Glutamine (Q)	0.5439	0.0067	98293.09	5.08	C
Arginine (R)	0.5429	0.0077	98293.44	5.44	C
Serine (S)	0.5479	0.0027	98312.53	24.53	B
Threonine (T)	0.5500	0.0006	98311.72	23.71	B
Valine (V)	0.5525	0.0019	98297.51	9.51	A
Tryptophan (W)	0.5650	0.0145	98300.29	12.29	D
Tyrosine (Y)	0.5429	0.0077	98312.98	24.98	D

The geometry for each tripeptide is identical with exception to the substituted residue's sidechain. AAA is used as a reference molecule to which the other tripeptides are compared. A breakdown of the charges for different atoms in each tripeptide is given in Figure S1 in Supporting Information.