============================================================================= 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 31.954 -2.867 17.325 -99.200 -91.000 TYR 24 0.840 34.982 -2.441 6.868 -99.200 -91.000 HIS 32 0.900 33.134 1.607 -8.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA28 MET 1 HA 0.01 0.10 0.14 -0.75 4.52 4.01 1dgzA28 MET 1 HB2 0.01 0.00 0.06 -0.04 2.15 2.17 1dgzA28 MET 1 HB3 0.00 -0.04 0.11 -0.04 2.03 2.06 1dgzA28 MET 1 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.60 1dgzA28 MET 1 HG3 -0.00 0.04 -0.01 -0.04 2.56 2.54 1dgzA28 MET 1 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.93 1dgzA28 LYS 2 H 0.01 0.17 0.05 -0.55 8.42 8.09 1dgzA28 LYS 2 HA -0.00 0.08 0.55 -0.75 4.32 4.19 1dgzA28 LYS 2 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 1dgzA28 LYS 2 HB3 0.00 0.03 0.08 -0.04 1.79 1.87 1dgzA28 LYS 2 HG2 0.01 0.01 0.20 -0.04 1.46 1.64 1dgzA28 LYS 2 HG3 0.00 -0.06 0.12 -0.04 1.46 1.48 1dgzA28 LYS 2 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1dgzA28 LYS 2 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 1dgzA28 LYS 2 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1dgzA28 LYS 2 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1dgzA28 VAL 3 H -0.01 0.31 0.14 -0.55 8.24 8.13 1dgzA28 VAL 3 HA -0.01 0.07 0.77 -0.75 4.13 4.20 1dgzA28 VAL 3 HB -0.02 0.09 0.18 -0.04 2.12 2.32 1dgzA28 VAL 3 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1dgzA28 VAL 3 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.72 1dgzA28 ARG 4 H -0.01 0.19 -0.02 -0.55 8.46 8.06 1dgzA28 ARG 4 HA -0.01 0.11 0.42 -0.75 4.34 4.11 1dgzA28 ARG 4 HB2 -0.01 0.05 0.09 -0.04 1.90 1.98 1dgzA28 ARG 4 HB3 -0.01 -0.12 0.10 -0.04 1.80 1.74 1dgzA28 ARG 4 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1dgzA28 ARG 4 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1dgzA28 ARG 4 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 1dgzA28 ARG 4 HD3 -0.01 -0.04 -0.16 -0.04 3.22 2.97 1dgzA28 ALA 5 H -0.01 -0.14 0.03 -0.55 8.40 7.72 1dgzA28 ALA 5 HA -0.02 0.11 0.31 -0.75 4.34 3.99 1dgzA28 ALA 5 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 1dgzA28 SER 6 H -0.02 -0.12 -0.04 -0.55 8.46 7.73 1dgzA28 SER 6 HA -0.02 0.12 0.45 -0.75 4.49 4.28 1dgzA28 SER 6 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 1dgzA28 SER 6 HB3 -0.01 0.20 -0.01 -0.04 3.93 4.07 1dgzA28 VAL 7 H -0.02 0.11 -0.03 -0.55 8.24 7.75 1dgzA28 VAL 7 HA -0.01 0.05 0.39 -0.75 4.13 3.81 1dgzA28 VAL 7 HB -0.01 0.09 -0.22 -0.04 2.12 1.94 1dgzA28 VAL 7 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 1dgzA28 VAL 7 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 1dgzA28 LYS 8 H -0.01 0.18 0.21 -0.55 8.42 8.25 1dgzA28 LYS 8 HA -0.00 0.13 0.84 -0.75 4.32 4.53 1dgzA28 LYS 8 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 1dgzA28 LYS 8 HB3 -0.01 0.02 -0.11 -0.04 1.79 1.65 1dgzA28 LYS 8 HG2 -0.02 0.03 0.14 -0.04 1.46 1.57 1dgzA28 LYS 8 HG3 -0.03 -0.00 -0.07 -0.04 1.46 1.32 1dgzA28 LYS 8 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1dgzA28 LYS 8 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1dgzA28 LYS 8 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1dgzA28 LYS 8 HE3 -0.04 0.11 -0.14 -0.04 2.99 2.88 1dgzA28 ARG 9 H -0.00 0.11 0.06 -0.55 8.46 8.07 1dgzA28 ARG 9 HA -0.00 -0.03 0.34 -0.75 4.34 3.89 1dgzA28 ARG 9 HB2 0.00 0.02 -0.12 -0.04 1.90 1.76 1dgzA28 ARG 9 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 1dgzA28 ARG 9 HG2 -0.02 -0.01 0.11 -0.04 1.67 1.71 1dgzA28 ARG 9 HG3 -0.01 0.10 -0.05 -0.04 1.67 1.67 1dgzA28 ARG 9 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1dgzA28 ARG 9 HD3 -0.00 -0.03 0.08 -0.04 3.22 3.22 1dgzA28 ILE 10 H -0.13 0.02 0.19 -0.55 8.25 7.79 1dgzA28 ILE 10 HA -0.14 0.15 0.58 -0.75 4.18 4.01 1dgzA28 ILE 10 HB -1.02 -0.17 0.19 -0.04 1.89 0.85 1dgzA28 ILE 10 HG12 -0.13 0.02 0.01 -0.04 1.49 1.35 1dgzA28 ILE 10 HG13 -0.13 0.11 0.10 -0.04 1.21 1.25 1dgzA28 ILE 10 HG23 -0.34 -0.00 -0.10 -0.04 0.93 0.45 1dgzA28 ILE 10 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.78 1dgzA28 CYS 11 H -0.28 -0.05 0.07 -0.55 8.50 7.70 1dgzA28 CYS 11 HA -0.04 0.22 0.55 -0.75 4.58 4.56 1dgzA28 CYS 11 HB2 0.09 -0.01 0.20 -0.04 2.97 3.20 1dgzA28 CYS 11 HB3 0.19 0.06 0.10 -0.04 2.97 3.28 1dgzA28 ASP 12 H 0.03 0.11 0.16 -0.55 8.40 8.15 1dgzA28 ASP 12 HA 0.01 0.24 0.61 -0.75 4.63 4.74 1dgzA28 ASP 12 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 1dgzA28 ASP 12 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 1dgzA28 LYS 13 H 0.05 -0.05 0.00 -0.55 8.42 7.86 1dgzA28 LYS 13 HA 0.02 0.25 0.74 -0.75 4.32 4.58 1dgzA28 LYS 13 HB2 0.02 0.05 0.13 -0.04 1.87 2.04 1dgzA28 LYS 13 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1dgzA28 LYS 13 HG2 0.07 -0.06 -0.11 -0.04 1.46 1.32 1dgzA28 LYS 13 HG3 0.04 -0.07 -0.10 -0.04 1.46 1.29 1dgzA28 LYS 13 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 1dgzA28 LYS 13 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1dgzA28 LYS 13 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1dgzA28 LYS 13 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 1dgzA28 CYS 14 H 0.05 -0.08 -0.44 -0.55 8.50 7.49 1dgzA28 CYS 14 HA 0.08 0.04 0.38 -0.75 4.58 4.33 1dgzA28 CYS 14 HB2 0.03 0.13 -0.12 -0.04 2.97 2.96 1dgzA28 CYS 14 HB3 0.04 0.04 -0.07 -0.04 2.97 2.93 1dgzA28 LYS 15 H 0.05 0.30 0.20 -0.55 8.42 8.42 1dgzA28 LYS 15 HA 0.03 0.11 0.69 -0.75 4.32 4.39 1dgzA28 LYS 15 HB2 0.03 0.04 -0.04 -0.04 1.87 1.87 1dgzA28 LYS 15 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.65 1dgzA28 LYS 15 HG2 0.02 -0.06 0.00 -0.04 1.46 1.38 1dgzA28 LYS 15 HG3 0.02 0.38 0.09 -0.04 1.46 1.91 1dgzA28 LYS 15 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1dgzA28 LYS 15 HD3 0.02 -0.02 -0.14 -0.04 1.68 1.51 1dgzA28 LYS 15 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.82 1dgzA28 LYS 15 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1dgzA28 VAL 16 H 0.03 0.18 0.14 -0.55 8.24 8.03 1dgzA28 VAL 16 HA 0.07 0.31 0.95 -0.75 4.13 4.70 1dgzA28 VAL 16 HB 0.03 -0.05 0.18 -0.04 2.12 2.23 1dgzA28 VAL 16 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1dgzA28 VAL 16 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1dgzA28 ILE 17 H 0.13 0.23 0.10 -0.55 8.25 8.16 1dgzA28 ILE 17 HA 0.04 0.18 0.83 -0.75 4.18 4.46 1dgzA28 ILE 17 HB 0.03 0.00 -0.09 -0.04 1.89 1.78 1dgzA28 ILE 17 HG12 0.13 -0.08 -0.13 -0.04 1.49 1.37 1dgzA28 ILE 17 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.08 1dgzA28 ILE 17 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.85 1dgzA28 ILE 17 HD13 0.03 0.07 -0.47 -0.04 0.88 0.47 1dgzA28 ARG 18 H 0.03 0.17 0.16 -0.55 8.46 8.27 1dgzA28 ARG 18 HA 0.08 0.12 0.86 -0.75 4.34 4.65 1dgzA28 ARG 18 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 1dgzA28 ARG 18 HB3 0.03 0.03 0.00 -0.04 1.80 1.82 1dgzA28 ARG 18 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1dgzA28 ARG 18 HG3 0.04 0.04 -0.14 -0.04 1.67 1.57 1dgzA28 ARG 18 HD2 0.03 0.03 -0.31 -0.04 3.22 2.93 1dgzA28 ARG 18 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1dgzA28 ARG 19 H 0.12 0.46 0.16 -0.55 8.46 8.65 1dgzA28 ARG 19 HA 0.06 0.15 0.84 -0.75 4.34 4.63 1dgzA28 ARG 19 HB2 0.16 -0.03 -0.19 -0.04 1.90 1.80 1dgzA28 ARG 19 HB3 0.25 0.06 -0.00 -0.04 1.80 2.06 1dgzA28 ARG 19 HG2 0.12 -0.06 0.09 -0.04 1.67 1.79 1dgzA28 ARG 19 HG3 0.04 0.02 0.14 -0.04 1.67 1.82 1dgzA28 ARG 19 HD2 -0.32 0.02 -0.12 -0.04 3.22 2.76 1dgzA28 ARG 19 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.09 1dgzA28 HIS 20 H 0.17 0.16 0.12 -0.55 8.41 8.32 1dgzA28 HIS 20 HA 0.03 0.03 0.36 -0.75 4.63 4.30 1dgzA28 HIS 20 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 1dgzA28 HIS 20 HB3 0.04 0.01 0.21 -0.04 3.20 3.42 1dgzA28 HIS 20 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1dgzA28 HIS 20 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1dgzA28 GLY 21 H -0.10 0.17 0.37 -0.55 8.43 8.32 1dgzA28 GLY 21 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 1dgzA28 GLY 21 HA3 -0.16 0.01 0.37 -0.51 4.01 3.72 1dgzA28 ARG 22 H 0.08 0.00 -1.65 -0.55 8.46 6.34 1dgzA28 ARG 22 HA 0.01 0.20 0.91 -0.75 4.34 4.72 1dgzA28 ARG 22 HB2 0.18 -0.03 -0.09 -0.04 1.90 1.91 1dgzA28 ARG 22 HB3 0.12 0.00 -0.12 -0.04 1.80 1.77 1dgzA28 ARG 22 HG2 -0.01 0.16 0.10 -0.04 1.67 1.87 1dgzA28 ARG 22 HG3 0.07 0.03 -0.15 -0.04 1.67 1.58 1dgzA28 ARG 22 HD2 0.12 -0.06 -0.05 -0.04 3.22 3.19 1dgzA28 ARG 22 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1dgzA28 VAL 23 H -0.02 0.23 0.20 -0.55 8.24 8.10 1dgzA28 VAL 23 HA 0.16 0.22 0.95 -0.75 4.13 4.70 1dgzA28 VAL 23 HB -0.01 -0.09 0.14 -0.04 2.12 2.12 1dgzA28 VAL 23 HG13 0.04 0.06 0.07 -0.04 0.97 1.11 1dgzA28 VAL 23 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.85 1dgzA28 TYR 24 H 0.20 0.56 0.41 -0.55 8.29 8.92 1dgzA28 TYR 24 HA 0.01 0.11 0.95 -0.75 4.56 4.88 1dgzA28 TYR 24 HB2 0.01 -0.08 0.05 -0.04 3.06 3.00 1dgzA28 TYR 24 HB3 0.01 0.01 0.08 -0.04 2.98 3.04 1dgzA28 TYR 24 HD2 0.01 -0.00 -0.32 -0.04 7.15 6.80 1dgzA28 TYR 24 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.67 1dgzA28 VAL 25 H 0.16 0.48 0.26 -0.55 8.24 8.60 1dgzA28 VAL 25 HA 0.08 0.22 0.81 -0.75 4.13 4.48 1dgzA28 VAL 25 HB 0.04 -0.12 0.14 -0.04 2.12 2.14 1dgzA28 VAL 25 HG13 0.06 0.00 -0.16 -0.04 0.97 0.82 1dgzA28 VAL 25 HG23 0.02 -0.04 -0.44 -0.04 0.95 0.46 1dgzA28 ILE 26 H 0.07 0.76 0.35 -0.55 8.25 8.89 1dgzA28 ILE 26 HA 0.06 0.18 0.96 -0.75 4.18 4.62 1dgzA28 ILE 26 HB 0.03 0.00 0.03 -0.04 1.89 1.91 1dgzA28 ILE 26 HG12 0.05 0.14 0.08 -0.04 1.49 1.72 1dgzA28 ILE 26 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.06 1dgzA28 ILE 26 HG23 0.07 0.03 -0.17 -0.04 0.93 0.82 1dgzA28 ILE 26 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 1dgzA28 CYS 27 H 0.03 0.29 0.07 -0.55 8.50 8.33 1dgzA28 CYS 27 HA 0.03 0.13 0.49 -0.75 4.58 4.47 1dgzA28 CYS 27 HB2 0.10 0.08 -0.42 -0.04 2.97 2.70 1dgzA28 CYS 27 HB3 0.01 0.20 -0.18 -0.04 2.97 2.96 1dgzA28 GLU 28 H 0.00 0.17 0.05 -0.55 8.60 8.28 1dgzA28 GLU 28 HA -0.01 0.08 0.34 -0.75 4.29 3.95 1dgzA28 GLU 28 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 1dgzA28 GLU 28 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.96 1dgzA28 GLU 28 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1dgzA28 GLU 28 HG3 -0.02 0.02 -0.14 -0.04 2.34 2.16 1dgzA28 ASN 29 H -0.08 -0.04 -0.30 -0.55 8.53 7.56 1dgzA28 ASN 29 HA -0.10 0.20 0.63 -0.75 4.76 4.73 1dgzA28 ASN 29 HB2 -0.14 0.06 0.05 -0.04 2.88 2.80 1dgzA28 ASN 29 HB3 -0.33 -0.08 0.10 -0.04 2.79 2.44 1dgzA28 ASN 29 HD21 -0.49 -0.02 -0.02 -0.04 7.03 6.47 1dgzA28 ASN 29 HD22 -0.29 0.07 -0.04 -0.04 7.74 7.43 1dgzA28 PRO 30 HA -0.04 0.12 0.39 -0.51 4.44 4.40 1dgzA28 PRO 30 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 1dgzA28 PRO 30 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1dgzA28 PRO 30 HG2 -0.04 0.01 0.06 -0.04 2.03 2.01 1dgzA28 PRO 30 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 1dgzA28 PRO 30 HD2 -0.08 0.02 0.28 -0.04 3.68 3.86 1dgzA28 PRO 30 HD3 -0.05 0.37 0.32 -0.04 3.65 4.25 1dgzA28 LYS 31 H -0.18 0.03 -0.52 -0.55 8.42 7.20 1dgzA28 LYS 31 HA 0.01 0.13 0.38 -0.75 4.32 4.08 1dgzA28 LYS 31 HB2 -0.28 -0.06 -0.04 -0.04 1.87 1.45 1dgzA28 LYS 31 HB3 0.08 0.04 0.06 -0.04 1.79 1.93 1dgzA28 LYS 31 HG2 -0.07 -0.07 0.01 -0.04 1.46 1.28 1dgzA28 LYS 31 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1dgzA28 LYS 31 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1dgzA28 LYS 31 HD3 0.00 0.06 0.00 -0.04 1.68 1.70 1dgzA28 LYS 31 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1dgzA28 LYS 31 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1dgzA28 HIS 32 H -0.15 0.29 -0.55 -0.55 8.41 7.45 1dgzA28 HIS 32 HA 0.01 0.21 0.75 -0.75 4.63 4.84 1dgzA28 HIS 32 HB2 0.01 0.05 -0.09 -0.04 3.26 3.19 1dgzA28 HIS 32 HB3 0.01 -0.12 0.11 -0.04 3.20 3.16 1dgzA28 HIS 32 HD2 0.01 -0.09 0.02 -0.04 6.97 6.86 1dgzA28 HIS 32 HE1 0.00 0.06 -0.09 -0.04 7.75 7.68 1dgzA28 LYS 33 H 0.04 0.34 -0.22 -0.55 8.42 8.03 1dgzA28 LYS 33 HA 0.06 0.25 0.61 -0.75 4.32 4.48 1dgzA28 LYS 33 HB2 0.04 -0.02 0.16 -0.04 1.87 2.01 1dgzA28 LYS 33 HB3 0.02 -0.08 0.20 -0.04 1.79 1.89 1dgzA28 LYS 33 HG2 0.03 0.00 -0.10 -0.04 1.46 1.35 1dgzA28 LYS 33 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 1dgzA28 LYS 33 HD2 0.01 0.01 0.19 -0.04 1.69 1.86 1dgzA28 LYS 33 HD3 0.03 -0.06 0.17 -0.04 1.68 1.78 1dgzA28 LYS 33 HE2 0.02 0.02 0.07 -0.04 2.99 3.05 1dgzA28 LYS 33 HE3 0.02 -0.06 0.08 -0.04 2.99 2.99 1dgzA28 GLN 34 H 0.05 0.51 0.42 -0.55 8.47 8.91 1dgzA28 GLN 34 HA 0.00 0.19 0.69 -0.75 4.36 4.49 1dgzA28 GLN 34 HB2 0.01 -0.08 -0.14 -0.04 2.15 1.90 1dgzA28 GLN 34 HB3 -0.01 -0.09 -0.07 -0.04 2.02 1.81 1dgzA28 GLN 34 HG2 0.03 0.27 -0.97 -0.04 2.40 1.69 1dgzA28 GLN 34 HG3 0.04 0.12 -0.38 -0.04 2.39 2.12 1dgzA28 GLN 34 HE21 0.00 -0.10 -0.03 -0.04 6.97 6.80 1dgzA28 GLN 34 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1dgzA28 ARG 35 H -0.06 0.22 -0.03 -0.55 8.46 8.04 1dgzA28 ARG 35 HA -0.32 0.05 0.86 -0.75 4.34 4.18 1dgzA28 ARG 35 HB2 -0.19 0.02 -0.15 -0.04 1.90 1.54 1dgzA28 ARG 35 HB3 -0.14 0.02 0.03 -0.04 1.80 1.68 1dgzA28 ARG 35 HG2 -0.27 0.06 -0.24 -0.04 1.67 1.17 1dgzA28 ARG 35 HG3 -0.89 0.16 -0.16 -0.04 1.67 0.73 1dgzA28 ARG 35 HD2 -0.33 -0.02 -0.10 -0.04 3.22 2.72 1dgzA28 ARG 35 HD3 -0.10 -0.03 -0.07 -0.04 3.22 2.98 1dgzA28 GLN 36 H -0.18 0.23 -0.12 -0.55 8.47 7.85 1dgzA28 GLN 36 HA -0.07 -0.09 0.34 -0.75 4.36 3.77 1dgzA28 GLN 36 HB2 -0.06 -0.00 0.06 -0.04 2.15 2.11 1dgzA28 GLN 36 HB3 -0.07 -0.19 0.28 -0.04 2.02 2.00 1dgzA28 GLN 36 HG2 -0.04 0.07 -0.09 -0.04 2.40 2.30 1dgzA28 GLN 36 HG3 -0.03 -0.19 -0.00 -0.04 2.39 2.12 1dgzA28 GLN 36 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 1dgzA28 GLN 36 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1dgzA28 GLY 37 H -0.07 0.14 0.21 -0.55 8.43 8.16 1dgzA28 GLY 37 HA2 -0.04 0.03 0.21 -0.51 4.01 3.69 1dgzA28 GLY 37 HA3 -0.05 0.17 0.50 -0.51 4.01 4.11