============================================================================= 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 37.129 -6.789 14.167 -99.200 -91.000 TYR 24 0.840 36.467 -1.544 5.714 -99.200 -91.000 HIS 32 0.900 30.695 3.154 -8.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA2 MET 1 HA 0.02 -0.07 0.19 -0.75 4.52 3.90 1dgzA2 MET 1 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 1dgzA2 MET 1 HB3 0.01 -0.03 0.08 -0.04 2.03 2.04 1dgzA2 MET 1 HG2 -0.00 -0.04 -0.14 -0.04 2.63 2.41 1dgzA2 MET 1 HG3 -0.00 0.09 -0.27 -0.04 2.56 2.34 1dgzA2 MET 1 HE3 0.06 0.01 -0.03 -0.04 2.10 2.09 1dgzA2 LYS 2 H 0.01 0.09 0.08 -0.55 8.42 8.05 1dgzA2 LYS 2 HA -0.00 0.12 0.82 -0.75 4.32 4.50 1dgzA2 LYS 2 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1dgzA2 LYS 2 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 1dgzA2 LYS 2 HG2 -0.00 0.01 0.11 -0.04 1.46 1.53 1dgzA2 LYS 2 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1dgzA2 LYS 2 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1dgzA2 LYS 2 HD3 0.00 0.04 -0.07 -0.04 1.68 1.62 1dgzA2 LYS 2 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1dgzA2 LYS 2 HE3 0.01 -0.03 0.00 -0.04 2.99 2.92 1dgzA2 VAL 3 H -0.01 0.16 0.19 -0.55 8.24 8.03 1dgzA2 VAL 3 HA -0.05 0.27 0.91 -0.75 4.13 4.50 1dgzA2 VAL 3 HB -0.02 -0.06 0.00 -0.04 2.12 2.00 1dgzA2 VAL 3 HG13 -0.04 0.02 0.05 -0.04 0.97 0.95 1dgzA2 VAL 3 HG23 -0.04 0.03 -0.32 -0.04 0.95 0.58 1dgzA2 ARG 4 H -0.04 0.34 0.11 -0.55 8.46 8.32 1dgzA2 ARG 4 HA -0.02 0.11 0.63 -0.75 4.34 4.31 1dgzA2 ARG 4 HB2 -0.02 -0.04 -0.37 -0.04 1.90 1.43 1dgzA2 ARG 4 HB3 -0.02 0.01 -0.37 -0.04 1.80 1.38 1dgzA2 ARG 4 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 1dgzA2 ARG 4 HG3 -0.01 -0.11 0.09 -0.04 1.67 1.59 1dgzA2 ARG 4 HD2 -0.00 0.13 0.06 -0.04 3.22 3.36 1dgzA2 ARG 4 HD3 -0.00 -0.01 -0.22 -0.04 3.22 2.95 1dgzA2 ALA 5 H -0.01 0.14 0.06 -0.55 8.40 8.04 1dgzA2 ALA 5 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1dgzA2 ALA 5 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1dgzA2 SER 6 H -0.02 0.10 0.02 -0.55 8.46 8.01 1dgzA2 SER 6 HA -0.02 0.06 0.46 -0.75 4.49 4.24 1dgzA2 SER 6 HB2 -0.02 0.07 0.12 -0.04 3.95 4.07 1dgzA2 SER 6 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1dgzA2 VAL 7 H -0.02 0.56 0.07 -0.55 8.24 8.30 1dgzA2 VAL 7 HA -0.02 0.04 0.13 -0.75 4.13 3.52 1dgzA2 VAL 7 HB -0.03 0.13 0.04 -0.04 2.12 2.22 1dgzA2 VAL 7 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 1dgzA2 VAL 7 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.59 1dgzA2 LYS 8 H -0.02 -0.09 -0.53 -0.55 8.42 7.22 1dgzA2 LYS 8 HA -0.01 -0.08 0.26 -0.75 4.32 3.73 1dgzA2 LYS 8 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 1dgzA2 LYS 8 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 1dgzA2 LYS 8 HG2 -0.04 0.19 -0.31 -0.04 1.46 1.27 1dgzA2 LYS 8 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.23 1dgzA2 LYS 8 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1dgzA2 LYS 8 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1dgzA2 LYS 8 HE2 -0.03 0.07 -0.04 -0.04 2.99 2.95 1dgzA2 LYS 8 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 1dgzA2 ARG 9 H -0.01 -0.02 0.10 -0.55 8.46 7.98 1dgzA2 ARG 9 HA -0.02 0.04 0.32 -0.75 4.34 3.92 1dgzA2 ARG 9 HB2 -0.02 0.01 0.00 -0.04 1.90 1.86 1dgzA2 ARG 9 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.77 1dgzA2 ARG 9 HG2 0.02 0.22 -0.11 -0.04 1.67 1.76 1dgzA2 ARG 9 HG3 0.01 0.00 0.00 -0.04 1.67 1.64 1dgzA2 ARG 9 HD2 -0.00 -0.07 0.06 -0.04 3.22 3.17 1dgzA2 ARG 9 HD3 0.00 0.03 0.03 -0.04 3.22 3.23 1dgzA2 ILE 10 H -0.15 -0.06 0.18 -0.55 8.25 7.67 1dgzA2 ILE 10 HA -0.16 0.23 0.78 -0.75 4.18 4.28 1dgzA2 ILE 10 HB -1.12 -0.15 0.14 -0.04 1.89 0.72 1dgzA2 ILE 10 HG12 -0.18 0.02 -0.05 -0.04 1.49 1.24 1dgzA2 ILE 10 HG13 -0.19 0.14 -0.19 -0.04 1.21 0.93 1dgzA2 ILE 10 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1dgzA2 ILE 10 HD13 -0.19 -0.02 -0.05 -0.04 0.88 0.58 1dgzA2 CYS 11 H -0.11 -0.09 0.15 -0.55 8.50 7.89 1dgzA2 CYS 11 HA -0.00 0.32 0.84 -0.75 4.58 4.99 1dgzA2 CYS 11 HB2 0.09 0.06 0.15 -0.04 2.97 3.23 1dgzA2 CYS 11 HB3 0.19 0.06 -0.05 -0.04 2.97 3.13 1dgzA2 ASP 12 H 0.04 0.18 0.12 -0.55 8.40 8.19 1dgzA2 ASP 12 HA 0.02 0.23 0.64 -0.75 4.63 4.77 1dgzA2 ASP 12 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 1dgzA2 ASP 12 HB3 0.02 0.00 0.09 -0.04 2.70 2.78 1dgzA2 LYS 13 H 0.08 -0.09 -0.41 -0.55 8.42 7.44 1dgzA2 LYS 13 HA 0.03 0.29 0.88 -0.75 4.32 4.77 1dgzA2 LYS 13 HB2 0.06 -0.07 0.02 -0.04 1.87 1.84 1dgzA2 LYS 13 HB3 0.03 -0.20 0.10 -0.04 1.79 1.67 1dgzA2 LYS 13 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1dgzA2 LYS 13 HG3 0.02 0.23 -0.12 -0.04 1.46 1.55 1dgzA2 LYS 13 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1dgzA2 LYS 13 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 1dgzA2 LYS 13 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dgzA2 LYS 13 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1dgzA2 CYS 14 H 0.08 -0.06 -0.02 -0.55 8.50 7.96 1dgzA2 CYS 14 HA 0.07 0.12 0.41 -0.75 4.58 4.43 1dgzA2 CYS 14 HB2 0.04 0.08 -0.06 -0.04 2.97 2.99 1dgzA2 CYS 14 HB3 0.11 0.17 -0.03 -0.04 2.97 3.19 1dgzA2 LYS 15 H 0.05 0.62 0.21 -0.55 8.42 8.74 1dgzA2 LYS 15 HA 0.03 0.13 0.87 -0.75 4.32 4.60 1dgzA2 LYS 15 HB2 0.03 0.00 0.22 -0.04 1.87 2.08 1dgzA2 LYS 15 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1dgzA2 LYS 15 HG2 0.02 0.03 -0.22 -0.04 1.46 1.25 1dgzA2 LYS 15 HG3 0.02 0.18 -0.02 -0.04 1.46 1.60 1dgzA2 LYS 15 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1dgzA2 LYS 15 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1dgzA2 LYS 15 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1dgzA2 LYS 15 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1dgzA2 VAL 16 H 0.03 0.16 0.12 -0.55 8.24 8.00 1dgzA2 VAL 16 HA 0.06 0.47 0.93 -0.75 4.13 4.84 1dgzA2 VAL 16 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 1dgzA2 VAL 16 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 1dgzA2 VAL 16 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1dgzA2 ILE 17 H 0.12 0.28 0.11 -0.55 8.25 8.20 1dgzA2 ILE 17 HA 0.03 0.13 0.74 -0.75 4.18 4.33 1dgzA2 ILE 17 HB 0.07 -0.00 -0.06 -0.04 1.89 1.86 1dgzA2 ILE 17 HG12 0.13 -0.04 -0.07 -0.04 1.49 1.47 1dgzA2 ILE 17 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.13 1dgzA2 ILE 17 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.87 1dgzA2 ILE 17 HD13 0.03 0.03 -0.44 -0.04 0.88 0.45 1dgzA2 ARG 18 H 0.02 0.15 0.18 -0.55 8.46 8.26 1dgzA2 ARG 18 HA 0.06 0.12 0.83 -0.75 4.34 4.59 1dgzA2 ARG 18 HB2 -0.00 -0.03 0.17 -0.04 1.90 2.00 1dgzA2 ARG 18 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 1dgzA2 ARG 18 HG2 0.02 0.03 -0.21 -0.04 1.67 1.47 1dgzA2 ARG 18 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 1dgzA2 ARG 18 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1dgzA2 ARG 18 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1dgzA2 ARG 19 H 0.08 0.46 0.23 -0.55 8.46 8.67 1dgzA2 ARG 19 HA -0.09 0.14 0.81 -0.75 4.34 4.44 1dgzA2 ARG 19 HB2 0.22 -0.03 -0.24 -0.04 1.90 1.82 1dgzA2 ARG 19 HB3 0.27 0.08 -0.00 -0.04 1.80 2.10 1dgzA2 ARG 19 HG2 0.23 0.01 0.06 -0.04 1.67 1.92 1dgzA2 ARG 19 HG3 -0.03 -0.05 0.17 -0.04 1.67 1.72 1dgzA2 ARG 19 HD2 -0.19 0.01 -0.13 -0.04 3.22 2.87 1dgzA2 ARG 19 HD3 -0.06 0.00 -0.04 -0.04 3.22 3.09 1dgzA2 HIS 20 H -0.11 0.16 0.12 -0.55 8.41 8.04 1dgzA2 HIS 20 HA 0.03 0.03 0.37 -0.75 4.63 4.30 1dgzA2 HIS 20 HB2 0.05 0.02 0.22 -0.04 3.26 3.50 1dgzA2 HIS 20 HB3 0.03 0.04 0.12 -0.04 3.20 3.34 1dgzA2 HIS 20 HD2 0.03 0.02 0.09 -0.04 6.97 7.06 1dgzA2 HIS 20 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1dgzA2 GLY 21 H 0.03 0.21 0.38 -0.55 8.43 8.50 1dgzA2 GLY 21 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 1dgzA2 GLY 21 HA3 0.04 0.01 0.38 -0.51 4.01 3.93 1dgzA2 ARG 22 H 0.08 0.03 -1.54 -0.55 8.46 6.48 1dgzA2 ARG 22 HA -0.02 0.16 0.82 -0.75 4.34 4.54 1dgzA2 ARG 22 HB2 0.13 -0.08 -0.13 -0.04 1.90 1.78 1dgzA2 ARG 22 HB3 -0.01 0.05 -0.11 -0.04 1.80 1.70 1dgzA2 ARG 22 HG2 -0.05 0.11 0.10 -0.04 1.67 1.79 1dgzA2 ARG 22 HG3 0.02 0.00 -0.25 -0.04 1.67 1.40 1dgzA2 ARG 22 HD2 0.09 -0.03 -0.03 -0.04 3.22 3.21 1dgzA2 ARG 22 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 1dgzA2 VAL 23 H -0.08 0.26 0.06 -0.55 8.24 7.92 1dgzA2 VAL 23 HA 0.10 0.22 0.99 -0.75 4.13 4.69 1dgzA2 VAL 23 HB -0.04 -0.11 0.06 -0.04 2.12 1.99 1dgzA2 VAL 23 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 1dgzA2 VAL 23 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1dgzA2 TYR 24 H 0.19 0.63 0.40 -0.55 8.29 8.96 1dgzA2 TYR 24 HA 0.01 0.22 1.07 -0.75 4.56 5.11 1dgzA2 TYR 24 HB2 0.00 -0.09 0.10 -0.04 3.06 3.04 1dgzA2 TYR 24 HB3 0.01 -0.01 0.11 -0.04 2.98 3.06 1dgzA2 TYR 24 HD2 0.01 0.02 -0.20 -0.04 7.15 6.93 1dgzA2 TYR 24 HE2 0.02 -0.02 -0.13 -0.04 6.85 6.68 1dgzA2 VAL 25 H 0.16 0.45 0.29 -0.55 8.24 8.58 1dgzA2 VAL 25 HA 0.07 0.26 0.77 -0.75 4.13 4.48 1dgzA2 VAL 25 HB 0.04 -0.17 0.21 -0.04 2.12 2.16 1dgzA2 VAL 25 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1dgzA2 VAL 25 HG23 0.02 0.02 -0.37 -0.04 0.95 0.58 1dgzA2 ILE 26 H 0.06 0.63 0.31 -0.55 8.25 8.71 1dgzA2 ILE 26 HA 0.06 0.18 1.02 -0.75 4.18 4.68 1dgzA2 ILE 26 HB 0.03 0.03 0.03 -0.04 1.89 1.94 1dgzA2 ILE 26 HG12 0.04 0.12 0.21 -0.04 1.49 1.82 1dgzA2 ILE 26 HG13 0.03 -0.02 0.14 -0.04 1.21 1.31 1dgzA2 ILE 26 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.83 1dgzA2 ILE 26 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1dgzA2 CYS 27 H 0.04 0.27 0.02 -0.55 8.50 8.29 1dgzA2 CYS 27 HA 0.04 0.43 0.86 -0.75 4.58 5.15 1dgzA2 CYS 27 HB2 0.13 -0.01 -0.18 -0.04 2.97 2.87 1dgzA2 CYS 27 HB3 0.03 0.29 -0.02 -0.04 2.97 3.23 1dgzA2 GLU 28 H 0.01 0.24 0.08 -0.55 8.60 8.38 1dgzA2 GLU 28 HA -0.01 0.07 0.31 -0.75 4.29 3.91 1dgzA2 GLU 28 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1dgzA2 GLU 28 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 1dgzA2 GLU 28 HG2 -0.03 0.02 -0.20 -0.04 2.34 2.09 1dgzA2 GLU 28 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1dgzA2 ASN 29 H -0.08 -0.08 -0.54 -0.55 8.53 7.28 1dgzA2 ASN 29 HA -0.10 0.21 0.69 -0.75 4.76 4.81 1dgzA2 ASN 29 HB2 -0.16 0.07 0.00 -0.04 2.88 2.75 1dgzA2 ASN 29 HB3 -0.32 -0.09 0.05 -0.04 2.79 2.39 1dgzA2 ASN 29 HD21 -0.87 -0.02 -0.05 -0.04 7.03 6.05 1dgzA2 ASN 29 HD22 -0.52 0.07 -0.08 -0.04 7.74 7.17 1dgzA2 PRO 30 HA -0.02 0.14 0.38 -0.51 4.44 4.43 1dgzA2 PRO 30 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1dgzA2 PRO 30 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1dgzA2 PRO 30 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 1dgzA2 PRO 30 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 1dgzA2 PRO 30 HD2 -0.07 0.03 0.27 -0.04 3.68 3.86 1dgzA2 PRO 30 HD3 -0.04 0.32 0.26 -0.04 3.65 4.15 1dgzA2 LYS 31 H -0.13 0.06 -0.40 -0.55 8.42 7.39 1dgzA2 LYS 31 HA 0.02 0.11 0.37 -0.75 4.32 4.07 1dgzA2 LYS 31 HB2 -0.23 -0.06 -0.04 -0.04 1.87 1.50 1dgzA2 LYS 31 HB3 0.08 0.05 0.03 -0.04 1.79 1.91 1dgzA2 LYS 31 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.31 1dgzA2 LYS 31 HG3 -0.04 0.01 0.00 -0.04 1.46 1.39 1dgzA2 LYS 31 HD2 0.01 0.05 0.01 -0.04 1.69 1.73 1dgzA2 LYS 31 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1dgzA2 LYS 31 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1dgzA2 LYS 31 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1dgzA2 HIS 32 H -0.09 0.29 -0.56 -0.55 8.41 7.51 1dgzA2 HIS 32 HA 0.01 0.21 0.64 -0.75 4.63 4.74 1dgzA2 HIS 32 HB2 0.01 0.04 0.01 -0.04 3.26 3.29 1dgzA2 HIS 32 HB3 0.01 -0.07 0.11 -0.04 3.20 3.21 1dgzA2 HIS 32 HD2 0.01 -0.17 0.01 -0.04 6.97 6.77 1dgzA2 HIS 32 HE1 0.00 0.06 -0.11 -0.04 7.75 7.66 1dgzA2 LYS 33 H 0.07 0.38 -0.40 -0.55 8.42 7.91 1dgzA2 LYS 33 HA 0.07 0.29 0.76 -0.75 4.32 4.68 1dgzA2 LYS 33 HB2 0.05 -0.02 0.10 -0.04 1.87 1.95 1dgzA2 LYS 33 HB3 0.03 -0.10 0.18 -0.04 1.79 1.87 1dgzA2 LYS 33 HG2 0.02 0.02 0.18 -0.04 1.46 1.64 1dgzA2 LYS 33 HG3 0.04 -0.02 0.18 -0.04 1.46 1.62 1dgzA2 LYS 33 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1dgzA2 LYS 33 HD3 0.03 0.02 -0.12 -0.04 1.68 1.57 1dgzA2 LYS 33 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1dgzA2 LYS 33 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1dgzA2 GLN 34 H 0.06 0.55 0.44 -0.55 8.47 8.97 1dgzA2 GLN 34 HA 0.01 0.16 0.64 -0.75 4.36 4.41 1dgzA2 GLN 34 HB2 0.01 0.01 -0.14 -0.04 2.15 1.98 1dgzA2 GLN 34 HB3 -0.01 -0.12 -0.11 -0.04 2.02 1.74 1dgzA2 GLN 34 HG2 0.02 0.20 -0.55 -0.04 2.40 2.03 1dgzA2 GLN 34 HG3 0.04 0.07 -0.78 -0.04 2.39 1.68 1dgzA2 GLN 34 HE21 -0.00 0.05 -0.18 -0.04 6.97 6.79 1dgzA2 GLN 34 HE22 -0.02 0.22 -0.14 -0.04 7.69 7.71 1dgzA2 ARG 35 H -0.06 0.13 0.01 -0.55 8.46 7.99 1dgzA2 ARG 35 HA -0.31 0.09 0.92 -0.75 4.34 4.29 1dgzA2 ARG 35 HB2 -0.13 -0.05 -0.22 -0.04 1.90 1.46 1dgzA2 ARG 35 HB3 -0.19 0.07 0.20 -0.04 1.80 1.85 1dgzA2 ARG 35 HG2 -1.94 -0.01 0.14 -0.04 1.67 -0.19 1dgzA2 ARG 35 HG3 -0.53 -0.09 -0.01 -0.04 1.67 1.00 1dgzA2 ARG 35 HD2 -0.43 0.23 -0.43 -0.04 3.22 2.55 1dgzA2 ARG 35 HD3 -0.92 -0.10 -0.12 -0.04 3.22 2.04 1dgzA2 GLN 36 H -0.17 0.18 -0.01 -0.55 8.47 7.92 1dgzA2 GLN 36 HA -0.08 0.08 0.56 -0.75 4.36 4.18 1dgzA2 GLN 36 HB2 -0.06 -0.04 0.09 -0.04 2.15 2.09 1dgzA2 GLN 36 HB3 -0.07 -0.15 0.10 -0.04 2.02 1.86 1dgzA2 GLN 36 HG2 -0.04 -0.06 0.22 -0.04 2.40 2.47 1dgzA2 GLN 36 HG3 -0.03 0.01 0.14 -0.04 2.39 2.46 1dgzA2 GLN 36 HE21 -0.03 0.62 0.02 -0.04 6.97 7.54 1dgzA2 GLN 36 HE22 -0.01 -0.09 -0.01 -0.04 7.69 7.54 1dgzA2 GLY 37 H -0.05 0.12 0.16 -0.55 8.43 8.11 1dgzA2 GLY 37 HA2 -0.06 0.25 0.77 -0.51 4.01 4.47 1dgzA2 GLY 37 HA3 -0.04 0.03 0.20 -0.51 4.01 3.69