============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 31.719 0.308 16.124 -99.200 -91.000 TYR 24 0.840 32.560 -2.751 6.807 -99.200 -91.000 HIS 32 0.900 33.917 -1.980 -9.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA8 MET 1 HA 0.01 -0.13 0.21 -0.75 4.52 3.85 1dgzA8 MET 1 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 1dgzA8 MET 1 HB3 0.00 0.05 0.03 -0.04 2.03 2.08 1dgzA8 MET 1 HG2 0.03 0.09 -0.04 -0.04 2.63 2.66 1dgzA8 MET 1 HG3 0.04 -0.09 0.02 -0.04 2.56 2.48 1dgzA8 MET 1 HE3 0.07 -0.03 -0.01 -0.04 2.10 2.09 1dgzA8 LYS 2 H 0.00 0.16 0.11 -0.55 8.42 8.13 1dgzA8 LYS 2 HA -0.00 0.05 0.87 -0.75 4.32 4.47 1dgzA8 LYS 2 HB2 -0.01 0.05 -0.13 -0.04 1.87 1.74 1dgzA8 LYS 2 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 1dgzA8 LYS 2 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.34 1dgzA8 LYS 2 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.45 1dgzA8 LYS 2 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.59 1dgzA8 LYS 2 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1dgzA8 LYS 2 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1dgzA8 LYS 2 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1dgzA8 VAL 3 H 0.00 0.04 0.07 -0.55 8.24 7.80 1dgzA8 VAL 3 HA 0.01 0.28 0.91 -0.75 4.13 4.57 1dgzA8 VAL 3 HB 0.01 -0.29 0.27 -0.04 2.12 2.07 1dgzA8 VAL 3 HG13 0.01 0.03 0.03 -0.04 0.97 0.99 1dgzA8 VAL 3 HG23 0.01 0.05 -0.21 -0.04 0.95 0.76 1dgzA8 ARG 4 H 0.01 -0.22 0.28 -0.55 8.46 7.98 1dgzA8 ARG 4 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1dgzA8 ARG 4 HB2 0.00 -0.06 -0.43 -0.04 1.90 1.37 1dgzA8 ARG 4 HB3 0.00 -0.01 -0.00 -0.04 1.80 1.75 1dgzA8 ARG 4 HG2 0.00 0.18 0.26 -0.04 1.67 2.07 1dgzA8 ARG 4 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 1dgzA8 ARG 4 HD2 0.00 -0.02 0.17 -0.04 3.22 3.33 1dgzA8 ARG 4 HD3 0.00 0.00 0.07 -0.04 3.22 3.25 1dgzA8 ALA 5 H 0.01 -0.32 0.27 -0.55 8.40 7.81 1dgzA8 ALA 5 HA 0.01 0.20 0.65 -0.75 4.34 4.43 1dgzA8 ALA 5 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 1dgzA8 SER 6 H 0.01 0.19 0.01 -0.55 8.46 8.12 1dgzA8 SER 6 HA 0.00 0.15 0.77 -0.75 4.49 4.66 1dgzA8 SER 6 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1dgzA8 SER 6 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 1dgzA8 VAL 7 H 0.01 0.10 -0.08 -0.55 8.24 7.71 1dgzA8 VAL 7 HA 0.01 -0.00 0.29 -0.75 4.13 3.68 1dgzA8 VAL 7 HB 0.02 0.07 -0.21 -0.04 2.12 1.96 1dgzA8 VAL 7 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 1dgzA8 VAL 7 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1dgzA8 LYS 8 H -0.00 0.17 0.20 -0.55 8.42 8.23 1dgzA8 LYS 8 HA -0.01 0.11 0.86 -0.75 4.32 4.53 1dgzA8 LYS 8 HB2 -0.02 0.03 0.04 -0.04 1.87 1.88 1dgzA8 LYS 8 HB3 -0.01 0.05 -0.10 -0.04 1.79 1.69 1dgzA8 LYS 8 HG2 -0.01 0.02 0.06 -0.04 1.46 1.48 1dgzA8 LYS 8 HG3 -0.02 -0.12 0.21 -0.04 1.46 1.49 1dgzA8 LYS 8 HD2 -0.04 0.33 -0.21 -0.04 1.69 1.73 1dgzA8 LYS 8 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1dgzA8 LYS 8 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1dgzA8 LYS 8 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1dgzA8 ARG 9 H -0.01 0.11 0.08 -0.55 8.46 8.08 1dgzA8 ARG 9 HA -0.01 -0.05 0.30 -0.75 4.34 3.83 1dgzA8 ARG 9 HB2 -0.02 0.04 -0.01 -0.04 1.90 1.87 1dgzA8 ARG 9 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1dgzA8 ARG 9 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 1dgzA8 ARG 9 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1dgzA8 ARG 9 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1dgzA8 ARG 9 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 1dgzA8 ILE 10 H -0.10 -0.05 0.17 -0.55 8.25 7.73 1dgzA8 ILE 10 HA -0.15 0.25 0.86 -0.75 4.18 4.38 1dgzA8 ILE 10 HB -0.85 -0.20 0.21 -0.04 1.89 1.00 1dgzA8 ILE 10 HG12 -0.17 0.11 -0.10 -0.04 1.49 1.29 1dgzA8 ILE 10 HG13 -0.17 0.04 -0.05 -0.04 1.21 0.99 1dgzA8 ILE 10 HG23 -0.55 0.00 -0.10 -0.04 0.93 0.24 1dgzA8 ILE 10 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.57 1dgzA8 CYS 11 H -0.14 -0.05 0.18 -0.55 8.50 7.95 1dgzA8 CYS 11 HA -0.01 0.32 0.81 -0.75 4.58 4.95 1dgzA8 CYS 11 HB2 0.09 0.05 0.16 -0.04 2.97 3.24 1dgzA8 CYS 11 HB3 0.21 0.05 0.05 -0.04 2.97 3.23 1dgzA8 ASP 12 H 0.04 0.18 0.12 -0.55 8.40 8.19 1dgzA8 ASP 12 HA 0.02 0.20 0.55 -0.75 4.63 4.64 1dgzA8 ASP 12 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1dgzA8 ASP 12 HB3 0.02 0.05 0.21 -0.04 2.70 2.94 1dgzA8 LYS 13 H 0.07 -0.10 -0.62 -0.55 8.42 7.21 1dgzA8 LYS 13 HA 0.03 0.29 0.87 -0.75 4.32 4.76 1dgzA8 LYS 13 HB2 0.06 -0.10 -0.01 -0.04 1.87 1.78 1dgzA8 LYS 13 HB3 0.03 -0.16 0.09 -0.04 1.79 1.71 1dgzA8 LYS 13 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 1dgzA8 LYS 13 HG3 0.02 0.27 -0.12 -0.04 1.46 1.59 1dgzA8 LYS 13 HD2 0.03 -0.02 -0.15 -0.04 1.69 1.50 1dgzA8 LYS 13 HD3 0.03 -0.07 -0.05 -0.04 1.68 1.54 1dgzA8 LYS 13 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1dgzA8 LYS 13 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 1dgzA8 CYS 14 H 0.08 -0.03 0.03 -0.55 8.50 8.03 1dgzA8 CYS 14 HA 0.07 0.17 0.60 -0.75 4.58 4.67 1dgzA8 CYS 14 HB2 0.04 0.04 -0.08 -0.04 2.97 2.93 1dgzA8 CYS 14 HB3 0.11 0.14 -0.03 -0.04 2.97 3.15 1dgzA8 LYS 15 H 0.05 0.56 0.25 -0.55 8.42 8.73 1dgzA8 LYS 15 HA 0.03 0.13 0.84 -0.75 4.32 4.56 1dgzA8 LYS 15 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 1dgzA8 LYS 15 HB3 0.03 -0.02 -0.06 -0.04 1.79 1.70 1dgzA8 LYS 15 HG2 0.02 0.04 -0.06 -0.04 1.46 1.42 1dgzA8 LYS 15 HG3 0.03 0.09 -0.39 -0.04 1.46 1.15 1dgzA8 LYS 15 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1dgzA8 LYS 15 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.60 1dgzA8 LYS 15 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1dgzA8 LYS 15 HE3 0.02 0.06 -0.05 -0.04 2.99 2.99 1dgzA8 VAL 16 H 0.02 0.16 0.08 -0.55 8.24 7.95 1dgzA8 VAL 16 HA 0.04 0.37 0.90 -0.75 4.13 4.68 1dgzA8 VAL 16 HB 0.00 -0.05 0.21 -0.04 2.12 2.24 1dgzA8 VAL 16 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1dgzA8 VAL 16 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.76 1dgzA8 ILE 17 H 0.06 0.26 0.18 -0.55 8.25 8.21 1dgzA8 ILE 17 HA 0.00 0.10 0.52 -0.75 4.18 4.05 1dgzA8 ILE 17 HB 0.16 -0.08 0.06 -0.04 1.89 1.99 1dgzA8 ILE 17 HG12 0.11 -0.00 -0.02 -0.04 1.49 1.54 1dgzA8 ILE 17 HG13 0.05 0.03 -0.03 -0.04 1.21 1.22 1dgzA8 ILE 17 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1dgzA8 ILE 17 HD13 0.07 -0.04 -0.22 -0.04 0.88 0.65 1dgzA8 ARG 18 H -0.05 0.18 0.19 -0.55 8.46 8.23 1dgzA8 ARG 18 HA -0.20 0.22 1.01 -0.75 4.34 4.61 1dgzA8 ARG 18 HB2 -0.05 -0.06 0.13 -0.04 1.90 1.88 1dgzA8 ARG 18 HB3 -0.07 0.04 0.02 -0.04 1.80 1.75 1dgzA8 ARG 18 HG2 -0.07 0.09 -0.61 -0.04 1.67 1.05 1dgzA8 ARG 18 HG3 -0.04 -0.02 -0.07 -0.04 1.67 1.49 1dgzA8 ARG 18 HD2 -0.10 0.08 0.01 -0.04 3.22 3.18 1dgzA8 ARG 18 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.04 1dgzA8 ARG 19 H -0.24 0.94 0.28 -0.55 8.46 8.89 1dgzA8 ARG 19 HA -0.03 0.15 0.75 -0.75 4.34 4.46 1dgzA8 ARG 19 HB2 -0.19 -0.03 -0.33 -0.04 1.90 1.30 1dgzA8 ARG 19 HB3 -0.10 0.05 -0.07 -0.04 1.80 1.64 1dgzA8 ARG 19 HG2 0.15 0.03 0.06 -0.04 1.67 1.86 1dgzA8 ARG 19 HG3 0.07 0.01 0.18 -0.04 1.67 1.88 1dgzA8 ARG 19 HD2 0.29 -0.01 -0.06 -0.04 3.22 3.40 1dgzA8 ARG 19 HD3 0.11 -0.00 0.01 -0.04 3.22 3.30 1dgzA8 HIS 20 H 0.12 0.14 0.11 -0.55 8.41 8.24 1dgzA8 HIS 20 HA -0.01 0.03 0.36 -0.75 4.63 4.25 1dgzA8 HIS 20 HB2 0.01 0.01 0.17 -0.04 3.26 3.41 1dgzA8 HIS 20 HB3 0.03 -0.01 0.19 -0.04 3.20 3.36 1dgzA8 HIS 20 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1dgzA8 HIS 20 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1dgzA8 GLY 21 H -0.14 0.14 0.38 -0.55 8.43 8.26 1dgzA8 GLY 21 HA2 -0.14 -0.04 0.40 -0.51 4.01 3.72 1dgzA8 GLY 21 HA3 -0.27 0.03 0.38 -0.51 4.01 3.64 1dgzA8 ARG 22 H -0.12 -0.02 -1.46 -0.55 8.46 6.31 1dgzA8 ARG 22 HA -0.08 0.23 0.85 -0.75 4.34 4.59 1dgzA8 ARG 22 HB2 0.03 0.03 -0.01 -0.04 1.90 1.91 1dgzA8 ARG 22 HB3 0.03 0.14 -0.12 -0.04 1.80 1.81 1dgzA8 ARG 22 HG2 -0.09 -0.22 -0.44 -0.04 1.67 0.88 1dgzA8 ARG 22 HG3 -0.28 -0.05 -0.32 -0.04 1.67 0.98 1dgzA8 ARG 22 HD2 0.25 0.25 -0.00 -0.04 3.22 3.68 1dgzA8 ARG 22 HD3 0.24 -0.15 -0.05 -0.04 3.22 3.22 1dgzA8 VAL 23 H -0.12 0.24 0.16 -0.55 8.24 7.97 1dgzA8 VAL 23 HA -0.37 0.21 0.94 -0.75 4.13 4.16 1dgzA8 VAL 23 HB -0.06 -0.17 0.07 -0.04 2.12 1.92 1dgzA8 VAL 23 HG13 -0.06 0.02 0.05 -0.04 0.97 0.94 1dgzA8 VAL 23 HG23 -0.09 0.04 -0.24 -0.04 0.95 0.62 1dgzA8 TYR 24 H -0.15 0.52 0.19 -0.55 8.29 8.30 1dgzA8 TYR 24 HA 0.01 0.15 1.01 -0.75 4.56 4.97 1dgzA8 TYR 24 HB2 0.01 -0.09 0.00 -0.04 3.06 2.94 1dgzA8 TYR 24 HB3 0.01 0.05 0.08 -0.04 2.98 3.09 1dgzA8 TYR 24 HD2 0.01 0.08 -0.14 -0.04 7.15 7.07 1dgzA8 TYR 24 HE2 0.02 0.03 -0.15 -0.04 6.85 6.71 1dgzA8 VAL 25 H 0.15 0.60 0.20 -0.55 8.24 8.65 1dgzA8 VAL 25 HA 0.07 0.22 0.83 -0.75 4.13 4.50 1dgzA8 VAL 25 HB 0.07 -0.09 0.15 -0.04 2.12 2.21 1dgzA8 VAL 25 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 1dgzA8 VAL 25 HG23 0.05 -0.03 -0.40 -0.04 0.95 0.53 1dgzA8 ILE 26 H 0.07 0.51 0.25 -0.55 8.25 8.54 1dgzA8 ILE 26 HA 0.04 0.19 0.95 -0.75 4.18 4.61 1dgzA8 ILE 26 HB 0.02 0.03 0.05 -0.04 1.89 1.96 1dgzA8 ILE 26 HG12 0.05 0.07 0.22 -0.04 1.49 1.79 1dgzA8 ILE 26 HG13 0.03 0.01 -0.14 -0.04 1.21 1.07 1dgzA8 ILE 26 HG23 0.07 0.02 -0.12 -0.04 0.93 0.86 1dgzA8 ILE 26 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.86 1dgzA8 CYS 27 H 0.02 0.30 0.09 -0.55 8.50 8.37 1dgzA8 CYS 27 HA 0.04 0.30 0.69 -0.75 4.58 4.85 1dgzA8 CYS 27 HB2 0.11 -0.03 -0.28 -0.04 2.97 2.74 1dgzA8 CYS 27 HB3 0.05 0.20 -0.13 -0.04 2.97 3.04 1dgzA8 GLU 28 H 0.00 0.21 0.05 -0.55 8.60 8.31 1dgzA8 GLU 28 HA -0.02 0.09 0.34 -0.75 4.29 3.95 1dgzA8 GLU 28 HB2 -0.01 0.06 0.12 -0.04 2.09 2.23 1dgzA8 GLU 28 HB3 -0.02 -0.10 0.10 -0.04 1.99 1.93 1dgzA8 GLU 28 HG2 -0.03 0.00 -0.15 -0.04 2.34 2.12 1dgzA8 GLU 28 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 1dgzA8 ASN 29 H -0.10 -0.07 -0.30 -0.55 8.53 7.51 1dgzA8 ASN 29 HA -0.17 0.16 0.49 -0.75 4.76 4.49 1dgzA8 ASN 29 HB2 -0.30 -0.02 0.06 -0.04 2.88 2.58 1dgzA8 ASN 29 HB3 -1.15 -0.08 0.03 -0.04 2.79 1.54 1dgzA8 ASN 29 HD21 -0.10 -0.03 -0.01 -0.04 7.03 6.86 1dgzA8 ASN 29 HD22 -0.07 0.06 -0.01 -0.04 7.74 7.68 1dgzA8 PRO 30 HA -0.05 0.17 0.41 -0.51 4.44 4.45 1dgzA8 PRO 30 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1dgzA8 PRO 30 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1dgzA8 PRO 30 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 1dgzA8 PRO 30 HG3 -0.04 0.08 0.11 -0.04 2.03 2.13 1dgzA8 PRO 30 HD2 -0.12 0.01 0.26 -0.04 3.68 3.79 1dgzA8 PRO 30 HD3 -0.07 0.34 0.31 -0.04 3.65 4.19 1dgzA8 LYS 31 H -0.16 0.09 -0.25 -0.55 8.42 7.54 1dgzA8 LYS 31 HA 0.04 0.13 0.38 -0.75 4.32 4.11 1dgzA8 LYS 31 HB2 -0.07 -0.07 0.00 -0.04 1.87 1.69 1dgzA8 LYS 31 HB3 0.17 0.04 0.01 -0.04 1.79 1.97 1dgzA8 LYS 31 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 1dgzA8 LYS 31 HG3 0.01 0.04 0.00 -0.04 1.46 1.48 1dgzA8 LYS 31 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.55 1dgzA8 LYS 31 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1dgzA8 LYS 31 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1dgzA8 LYS 31 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 1dgzA8 HIS 32 H -0.12 0.27 -0.69 -0.55 8.41 7.33 1dgzA8 HIS 32 HA 0.01 0.18 0.65 -0.75 4.63 4.71 1dgzA8 HIS 32 HB2 0.01 0.09 -0.04 -0.04 3.26 3.28 1dgzA8 HIS 32 HB3 0.01 -0.08 0.10 -0.04 3.20 3.18 1dgzA8 HIS 32 HD2 0.01 -0.14 0.03 -0.04 6.97 6.81 1dgzA8 HIS 32 HE1 0.00 0.07 -0.09 -0.04 7.75 7.69 1dgzA8 LYS 33 H 0.06 0.36 -0.41 -0.55 8.42 7.87 1dgzA8 LYS 33 HA 0.05 0.32 0.77 -0.75 4.32 4.70 1dgzA8 LYS 33 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 1dgzA8 LYS 33 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1dgzA8 LYS 33 HG2 0.00 0.04 0.23 -0.04 1.46 1.69 1dgzA8 LYS 33 HG3 0.03 -0.03 0.16 -0.04 1.46 1.57 1dgzA8 LYS 33 HD2 0.01 -0.04 0.12 -0.04 1.69 1.74 1dgzA8 LYS 33 HD3 0.00 -0.01 0.11 -0.04 1.68 1.74 1dgzA8 LYS 33 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 1dgzA8 LYS 33 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 1dgzA8 GLN 34 H 0.06 0.45 0.31 -0.55 8.47 8.74 1dgzA8 GLN 34 HA 0.04 0.20 0.82 -0.75 4.36 4.66 1dgzA8 GLN 34 HB2 0.05 -0.05 -0.07 -0.04 2.15 2.04 1dgzA8 GLN 34 HB3 0.04 -0.09 0.03 -0.04 2.02 1.95 1dgzA8 GLN 34 HG2 0.06 -0.06 -0.70 -0.04 2.40 1.65 1dgzA8 GLN 34 HG3 0.03 0.00 -0.12 -0.04 2.39 2.27 1dgzA8 GLN 34 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1dgzA8 GLN 34 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1dgzA8 ARG 35 H 0.05 0.18 0.04 -0.55 8.46 8.17 1dgzA8 ARG 35 HA 0.17 -0.02 0.63 -0.75 4.34 4.37 1dgzA8 ARG 35 HB2 0.23 0.09 0.11 -0.04 1.90 2.30 1dgzA8 ARG 35 HB3 0.06 0.08 -0.34 -0.04 1.80 1.56 1dgzA8 ARG 35 HG2 0.02 0.00 -0.09 -0.04 1.67 1.56 1dgzA8 ARG 35 HG3 0.05 -0.11 0.10 -0.04 1.67 1.67 1dgzA8 ARG 35 HD2 0.07 -0.09 -0.24 -0.04 3.22 2.92 1dgzA8 ARG 35 HD3 0.15 0.17 -0.15 -0.04 3.22 3.34 1dgzA8 GLN 36 H 0.09 0.31 0.09 -0.55 8.47 8.41 1dgzA8 GLN 36 HA 0.03 -0.11 0.37 -0.75 4.36 3.90 1dgzA8 GLN 36 HB2 0.01 -0.00 0.14 -0.04 2.15 2.25 1dgzA8 GLN 36 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1dgzA8 GLN 36 HG2 0.00 -0.12 0.04 -0.04 2.40 2.28 1dgzA8 GLN 36 HG3 -0.01 0.09 0.05 -0.04 2.39 2.47 1dgzA8 GLN 36 HE21 -0.01 0.16 -0.01 -0.04 6.97 7.06 1dgzA8 GLN 36 HE22 -0.00 -0.13 0.02 -0.04 7.69 7.54 1dgzA8 GLY 37 H 0.02 -0.01 0.12 -0.55 8.43 8.02 1dgzA8 GLY 37 HA2 0.04 0.31 0.67 -0.51 4.01 4.52 1dgzA8 GLY 37 HA3 0.03 -0.02 0.16 -0.51 4.01 3.67