On the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations

Table 3

Experimental () and calculated chemical shifts (rotamers ) for compound 7 within the 7Lys adduct; absolute errors (), average absolute error (), and relative percentage errors (); calculated NMR shielding for proton  ppm for TMS (PBE0/6-31G(d,p)/GIAO); MAD = 0.27.

Locant		7LysP
A	2.37	2.30	2.29	2.32	2.32	0.08	0.09	0.06	0.06	0.07	3
B	7.65	7.31	7.32	7.30	7.31	0.34	0.33	0.35	0.34	0.34	4
NH	13.67	13.16	13.16	13.17	13.11	0.51	0.51	0.50	0.56	0.52	4
C	7.85	8.26	8.24	8.26	8.28	0.41	0.39	0.41	0.42	0.41	5
D	7.43	7.49	7.48	7.51	7.51	0.05	0.05	0.08	0.08	0.07	1
E	4.08	4.32	4.33	4.31	4.31	0.24	0.26	0.23	0.24	0.24	6