============================================================================= 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 44.542 -0.450 9.989 -99.200 -91.000 TYR 24 0.840 38.820 -0.684 2.726 -99.200 -91.000 HIS 32 0.900 26.877 -2.509 -7.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA17 MET 1 HA 0.00 -0.04 0.20 -0.75 4.52 3.93 1dgzA17 MET 1 HB2 0.00 -0.16 0.11 -0.04 2.15 2.07 1dgzA17 MET 1 HB3 0.00 0.16 0.14 -0.04 2.03 2.29 1dgzA17 MET 1 HG2 -0.01 0.17 0.07 -0.04 2.63 2.82 1dgzA17 MET 1 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.35 1dgzA17 MET 1 HE3 -0.00 0.06 -0.08 -0.04 2.10 2.03 1dgzA17 LYS 2 H 0.00 0.11 0.05 -0.55 8.42 8.03 1dgzA17 LYS 2 HA -0.00 0.25 0.83 -0.75 4.32 4.64 1dgzA17 LYS 2 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 1dgzA17 LYS 2 HB3 0.00 -0.02 0.21 -0.04 1.79 1.94 1dgzA17 LYS 2 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1dgzA17 LYS 2 HG3 -0.00 0.14 -0.05 -0.04 1.46 1.51 1dgzA17 LYS 2 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.56 1dgzA17 LYS 2 HD3 -0.00 -0.12 -0.31 -0.04 1.68 1.20 1dgzA17 LYS 2 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dgzA17 LYS 2 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1dgzA17 VAL 3 H 0.00 0.19 -0.17 -0.55 8.24 7.70 1dgzA17 VAL 3 HA 0.00 0.16 0.79 -0.75 4.13 4.34 1dgzA17 VAL 3 HB 0.01 0.02 0.09 -0.04 2.12 2.19 1dgzA17 VAL 3 HG13 0.01 -0.09 0.02 -0.04 0.97 0.86 1dgzA17 VAL 3 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1dgzA17 ARG 4 H 0.00 0.17 0.06 -0.55 8.46 8.14 1dgzA17 ARG 4 HA -0.00 0.24 0.80 -0.75 4.34 4.63 1dgzA17 ARG 4 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 1dgzA17 ARG 4 HB3 -0.00 0.00 0.16 -0.04 1.80 1.92 1dgzA17 ARG 4 HG2 -0.00 0.11 -0.17 -0.04 1.67 1.56 1dgzA17 ARG 4 HG3 -0.00 0.03 -0.22 -0.04 1.67 1.44 1dgzA17 ARG 4 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1dgzA17 ARG 4 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1dgzA17 ALA 5 H 0.00 0.12 -0.23 -0.55 8.40 7.75 1dgzA17 ALA 5 HA 0.00 0.11 0.52 -0.75 4.34 4.22 1dgzA17 ALA 5 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1dgzA17 SER 6 H 0.00 0.17 0.11 -0.55 8.46 8.20 1dgzA17 SER 6 HA -0.00 0.08 0.39 -0.75 4.49 4.20 1dgzA17 SER 6 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.07 1dgzA17 SER 6 HB3 -0.01 0.05 0.15 -0.04 3.93 4.09 1dgzA17 VAL 7 H 0.00 0.79 -0.19 -0.55 8.24 8.30 1dgzA17 VAL 7 HA 0.01 0.10 0.31 -0.75 4.13 3.80 1dgzA17 VAL 7 HB 0.01 0.02 -0.07 -0.04 2.12 2.04 1dgzA17 VAL 7 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.62 1dgzA17 VAL 7 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65 1dgzA17 LYS 8 H -0.00 -0.01 -0.34 -0.55 8.42 7.51 1dgzA17 LYS 8 HA -0.00 -0.07 0.25 -0.75 4.32 3.74 1dgzA17 LYS 8 HB2 -0.01 0.07 -0.06 -0.04 1.87 1.83 1dgzA17 LYS 8 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1dgzA17 LYS 8 HG2 -0.01 -0.13 -0.21 -0.04 1.46 1.06 1dgzA17 LYS 8 HG3 -0.02 0.10 -0.27 -0.04 1.46 1.24 1dgzA17 LYS 8 HD2 -0.02 0.07 -0.10 -0.04 1.69 1.61 1dgzA17 LYS 8 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1dgzA17 LYS 8 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1dgzA17 LYS 8 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 1dgzA17 ARG 9 H -0.00 -0.00 0.07 -0.55 8.46 7.98 1dgzA17 ARG 9 HA 0.01 -0.05 0.31 -0.75 4.34 3.86 1dgzA17 ARG 9 HB2 0.01 0.01 -0.13 -0.04 1.90 1.75 1dgzA17 ARG 9 HB3 0.01 -0.08 -0.01 -0.04 1.80 1.68 1dgzA17 ARG 9 HG2 -0.01 -0.10 0.03 -0.04 1.67 1.55 1dgzA17 ARG 9 HG3 -0.00 0.14 -0.08 -0.04 1.67 1.68 1dgzA17 ARG 9 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1dgzA17 ARG 9 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1dgzA17 ILE 10 H -0.06 0.03 0.17 -0.55 8.25 7.84 1dgzA17 ILE 10 HA -0.10 0.13 0.46 -0.75 4.18 3.90 1dgzA17 ILE 10 HB -0.49 -0.17 0.20 -0.04 1.89 1.39 1dgzA17 ILE 10 HG12 -0.15 -0.03 0.02 -0.04 1.49 1.28 1dgzA17 ILE 10 HG13 -0.09 0.24 -0.00 -0.04 1.21 1.31 1dgzA17 ILE 10 HG23 -0.40 -0.02 -0.10 -0.04 0.93 0.37 1dgzA17 ILE 10 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.82 1dgzA17 CYS 11 H -0.16 -0.02 0.03 -0.55 8.50 7.81 1dgzA17 CYS 11 HA -0.03 0.21 0.56 -0.75 4.58 4.57 1dgzA17 CYS 11 HB2 0.09 -0.02 0.17 -0.04 2.97 3.17 1dgzA17 CYS 11 HB3 0.12 0.06 0.07 -0.04 2.97 3.18 1dgzA17 ASP 12 H 0.03 0.12 0.14 -0.55 8.40 8.15 1dgzA17 ASP 12 HA 0.01 0.22 0.53 -0.75 4.63 4.64 1dgzA17 ASP 12 HB2 0.02 -0.06 0.13 -0.04 2.71 2.76 1dgzA17 ASP 12 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1dgzA17 LYS 13 H 0.05 -0.04 -0.10 -0.55 8.42 7.79 1dgzA17 LYS 13 HA 0.03 0.25 0.71 -0.75 4.32 4.55 1dgzA17 LYS 13 HB2 0.05 -0.09 0.08 -0.04 1.87 1.87 1dgzA17 LYS 13 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1dgzA17 LYS 13 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1dgzA17 LYS 13 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.24 1dgzA17 LYS 13 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1dgzA17 LYS 13 HD3 0.03 -0.06 0.02 -0.04 1.68 1.62 1dgzA17 LYS 13 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1dgzA17 LYS 13 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1dgzA17 CYS 14 H 0.05 0.09 -0.66 -0.55 8.50 7.43 1dgzA17 CYS 14 HA 0.08 0.04 0.44 -0.75 4.58 4.40 1dgzA17 CYS 14 HB2 0.04 0.25 -0.13 -0.04 2.97 3.09 1dgzA17 CYS 14 HB3 0.04 0.01 -0.01 -0.04 2.97 2.96 1dgzA17 LYS 15 H 0.05 0.24 0.15 -0.55 8.42 8.30 1dgzA17 LYS 15 HA 0.03 0.06 0.64 -0.75 4.32 4.29 1dgzA17 LYS 15 HB2 0.04 0.16 -0.03 -0.04 1.87 2.00 1dgzA17 LYS 15 HB3 0.03 -0.07 -0.06 -0.04 1.79 1.65 1dgzA17 LYS 15 HG2 0.02 0.04 0.14 -0.04 1.46 1.62 1dgzA17 LYS 15 HG3 0.03 0.11 -0.37 -0.04 1.46 1.19 1dgzA17 LYS 15 HD2 0.02 -0.07 -0.09 -0.04 1.69 1.51 1dgzA17 LYS 15 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1dgzA17 LYS 15 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1dgzA17 LYS 15 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 1dgzA17 VAL 16 H 0.02 0.16 0.14 -0.55 8.24 8.01 1dgzA17 VAL 16 HA 0.03 0.39 1.02 -0.75 4.13 4.82 1dgzA17 VAL 16 HB 0.00 -0.03 0.19 -0.04 2.12 2.25 1dgzA17 VAL 16 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1dgzA17 VAL 16 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1dgzA17 ILE 17 H 0.04 0.65 0.40 -0.55 8.25 8.79 1dgzA17 ILE 17 HA 0.00 0.16 0.78 -0.75 4.18 4.38 1dgzA17 ILE 17 HB 0.08 -0.06 -0.02 -0.04 1.89 1.86 1dgzA17 ILE 17 HG12 0.15 0.06 -0.05 -0.04 1.49 1.61 1dgzA17 ILE 17 HG13 0.18 0.01 -0.07 -0.04 1.21 1.28 1dgzA17 ILE 17 HG23 0.08 0.02 0.00 -0.04 0.93 0.99 1dgzA17 ILE 17 HD13 0.06 0.06 -0.41 -0.04 0.88 0.55 1dgzA17 ARG 18 H -0.04 0.19 0.17 -0.55 8.46 8.22 1dgzA17 ARG 18 HA -0.17 0.17 0.95 -0.75 4.34 4.54 1dgzA17 ARG 18 HB2 -0.04 -0.03 0.15 -0.04 1.90 1.94 1dgzA17 ARG 18 HB3 -0.05 0.04 0.01 -0.04 1.80 1.76 1dgzA17 ARG 18 HG2 -0.06 0.02 -0.43 -0.04 1.67 1.16 1dgzA17 ARG 18 HG3 -0.03 -0.01 -0.07 -0.04 1.67 1.52 1dgzA17 ARG 18 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.11 1dgzA17 ARG 18 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.05 1dgzA17 ARG 19 H -0.24 0.71 0.22 -0.55 8.46 8.60 1dgzA17 ARG 19 HA 0.03 0.17 0.83 -0.75 4.34 4.62 1dgzA17 ARG 19 HB2 -0.18 -0.03 -0.20 -0.04 1.90 1.45 1dgzA17 ARG 19 HB3 -0.08 0.06 0.03 -0.04 1.80 1.77 1dgzA17 ARG 19 HG2 0.06 -0.04 0.18 -0.04 1.67 1.83 1dgzA17 ARG 19 HG3 0.08 0.03 0.02 -0.04 1.67 1.76 1dgzA17 ARG 19 HD2 0.21 0.04 -0.02 -0.04 3.22 3.41 1dgzA17 ARG 19 HD3 -0.09 -0.01 0.07 -0.04 3.22 3.15 1dgzA17 HIS 20 H 0.21 0.15 0.12 -0.55 8.41 8.34 1dgzA17 HIS 20 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1dgzA17 HIS 20 HB2 0.03 -0.01 0.20 -0.04 3.26 3.45 1dgzA17 HIS 20 HB3 0.01 0.06 0.14 -0.04 3.20 3.36 1dgzA17 HIS 20 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 1dgzA17 HIS 20 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1dgzA17 GLY 21 H 0.01 0.20 0.41 -0.55 8.43 8.51 1dgzA17 GLY 21 HA2 -0.01 0.01 0.38 -0.51 4.01 3.87 1dgzA17 GLY 21 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1dgzA17 ARG 22 H -0.03 0.06 -1.34 -0.55 8.46 6.59 1dgzA17 ARG 22 HA -0.04 0.18 0.87 -0.75 4.34 4.59 1dgzA17 ARG 22 HB2 0.03 -0.03 -0.15 -0.04 1.90 1.71 1dgzA17 ARG 22 HB3 0.03 -0.02 -0.14 -0.04 1.80 1.63 1dgzA17 ARG 22 HG2 0.09 0.04 0.02 -0.04 1.67 1.78 1dgzA17 ARG 22 HG3 0.04 0.13 -0.18 -0.04 1.67 1.62 1dgzA17 ARG 22 HD2 0.08 0.09 -0.03 -0.04 3.22 3.32 1dgzA17 ARG 22 HD3 0.13 -0.10 -0.04 -0.04 3.22 3.17 1dgzA17 VAL 23 H -0.12 0.22 0.15 -0.55 8.24 7.95 1dgzA17 VAL 23 HA -0.39 0.30 0.98 -0.75 4.13 4.26 1dgzA17 VAL 23 HB -0.06 -0.16 0.07 -0.04 2.12 1.94 1dgzA17 VAL 23 HG13 -0.07 -0.01 0.05 -0.04 0.97 0.90 1dgzA17 VAL 23 HG23 -0.08 0.01 -0.12 -0.04 0.95 0.72 1dgzA17 TYR 24 H -0.18 0.47 0.34 -0.55 8.29 8.36 1dgzA17 TYR 24 HA 0.01 0.15 1.06 -0.75 4.56 5.03 1dgzA17 TYR 24 HB2 0.00 -0.09 0.04 -0.04 3.06 2.97 1dgzA17 TYR 24 HB3 0.00 0.09 0.08 -0.04 2.98 3.11 1dgzA17 TYR 24 HD2 -0.00 0.07 -0.14 -0.04 7.15 7.04 1dgzA17 TYR 24 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.65 1dgzA17 VAL 25 H 0.14 0.83 0.25 -0.55 8.24 8.90 1dgzA17 VAL 25 HA 0.07 0.25 1.01 -0.75 4.13 4.70 1dgzA17 VAL 25 HB 0.07 -0.21 0.22 -0.04 2.12 2.15 1dgzA17 VAL 25 HG13 0.06 0.00 -0.01 -0.04 0.97 0.98 1dgzA17 VAL 25 HG23 0.04 -0.03 -0.24 -0.04 0.95 0.68 1dgzA17 ILE 26 H 0.07 0.56 0.25 -0.55 8.25 8.57 1dgzA17 ILE 26 HA 0.04 0.14 0.89 -0.75 4.18 4.50 1dgzA17 ILE 26 HB 0.02 0.00 0.03 -0.04 1.89 1.91 1dgzA17 ILE 26 HG12 0.06 0.10 0.04 -0.04 1.49 1.65 1dgzA17 ILE 26 HG13 0.04 -0.01 -0.21 -0.04 1.21 0.99 1dgzA17 ILE 26 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 1dgzA17 ILE 26 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 1dgzA17 CYS 27 H 0.02 0.26 0.08 -0.55 8.50 8.31 1dgzA17 CYS 27 HA 0.03 0.20 0.57 -0.75 4.58 4.63 1dgzA17 CYS 27 HB2 0.10 0.05 -0.34 -0.04 2.97 2.74 1dgzA17 CYS 27 HB3 0.04 0.14 -0.16 -0.04 2.97 2.95 1dgzA17 GLU 28 H 0.00 0.26 0.09 -0.55 8.60 8.40 1dgzA17 GLU 28 HA -0.02 0.06 0.33 -0.75 4.29 3.91 1dgzA17 GLU 28 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1dgzA17 GLU 28 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 1dgzA17 GLU 28 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1dgzA17 GLU 28 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 1dgzA17 ASN 29 H -0.08 -0.03 -0.41 -0.55 8.53 7.47 1dgzA17 ASN 29 HA -0.11 0.19 0.64 -0.75 4.76 4.72 1dgzA17 ASN 29 HB2 -0.16 0.05 0.03 -0.04 2.88 2.75 1dgzA17 ASN 29 HB3 -0.35 -0.06 0.07 -0.04 2.79 2.41 1dgzA17 ASN 29 HD21 -0.80 -0.01 -0.04 -0.04 7.03 6.14 1dgzA17 ASN 29 HD22 -0.43 0.06 -0.06 -0.04 7.74 7.26 1dgzA17 PRO 30 HA -0.04 0.14 0.40 -0.51 4.44 4.43 1dgzA17 PRO 30 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 1dgzA17 PRO 30 HB3 -0.03 0.07 0.14 -0.04 2.02 2.15 1dgzA17 PRO 30 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 1dgzA17 PRO 30 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1dgzA17 PRO 30 HD2 -0.08 0.02 0.27 -0.04 3.68 3.85 1dgzA17 PRO 30 HD3 -0.05 0.34 0.31 -0.04 3.65 4.21 1dgzA17 LYS 31 H -0.16 0.06 -0.41 -0.55 8.42 7.35 1dgzA17 LYS 31 HA 0.01 0.11 0.38 -0.75 4.32 4.06 1dgzA17 LYS 31 HB2 -0.23 -0.04 -0.05 -0.04 1.87 1.52 1dgzA17 LYS 31 HB3 0.07 0.04 0.06 -0.04 1.79 1.92 1dgzA17 LYS 31 HG2 -0.08 -0.08 0.03 -0.04 1.46 1.29 1dgzA17 LYS 31 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 1dgzA17 LYS 31 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1dgzA17 LYS 31 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 1dgzA17 LYS 31 HE2 -0.02 -0.00 -0.13 -0.04 2.99 2.79 1dgzA17 LYS 31 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dgzA17 HIS 32 H -0.11 0.30 -0.56 -0.55 8.41 7.49 1dgzA17 HIS 32 HA 0.01 0.19 0.72 -0.75 4.63 4.80 1dgzA17 HIS 32 HB2 0.01 0.07 -0.06 -0.04 3.26 3.24 1dgzA17 HIS 32 HB3 0.01 -0.07 0.10 -0.04 3.20 3.20 1dgzA17 HIS 32 HD2 0.01 -0.09 -0.03 -0.04 6.97 6.81 1dgzA17 HIS 32 HE1 0.00 0.04 -0.09 -0.04 7.75 7.66 1dgzA17 LYS 33 H 0.05 0.34 -0.24 -0.55 8.42 8.02 1dgzA17 LYS 33 HA 0.05 0.40 0.79 -0.75 4.32 4.80 1dgzA17 LYS 33 HB2 0.01 -0.04 0.16 -0.04 1.87 1.95 1dgzA17 LYS 33 HB3 0.01 -0.05 0.22 -0.04 1.79 1.92 1dgzA17 LYS 33 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1dgzA17 LYS 33 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 1dgzA17 LYS 33 HD2 0.00 0.04 0.19 -0.04 1.69 1.88 1dgzA17 LYS 33 HD3 0.03 -0.04 0.17 -0.04 1.68 1.80 1dgzA17 LYS 33 HE2 0.02 -0.02 0.10 -0.04 2.99 3.04 1dgzA17 LYS 33 HE3 0.00 -0.05 0.06 -0.04 2.99 2.96 1dgzA17 GLN 34 H 0.06 0.51 0.45 -0.55 8.47 8.94 1dgzA17 GLN 34 HA 0.03 0.17 0.75 -0.75 4.36 4.55 1dgzA17 GLN 34 HB2 0.05 0.01 -0.04 -0.04 2.15 2.13 1dgzA17 GLN 34 HB3 0.04 -0.11 0.05 -0.04 2.02 1.95 1dgzA17 GLN 34 HG2 0.04 0.23 -0.81 -0.04 2.40 1.82 1dgzA17 GLN 34 HG3 0.05 0.16 -0.41 -0.04 2.39 2.15 1dgzA17 GLN 34 HE21 0.02 0.07 -0.07 -0.04 6.97 6.94 1dgzA17 GLN 34 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1dgzA17 ARG 35 H 0.05 0.20 0.06 -0.55 8.46 8.22 1dgzA17 ARG 35 HA 0.19 -0.01 0.77 -0.75 4.34 4.54 1dgzA17 ARG 35 HB2 0.28 0.12 0.06 -0.04 1.90 2.32 1dgzA17 ARG 35 HB3 0.07 0.05 -0.29 -0.04 1.80 1.60 1dgzA17 ARG 35 HG2 0.02 0.01 -0.09 -0.04 1.67 1.57 1dgzA17 ARG 35 HG3 0.05 -0.09 0.12 -0.04 1.67 1.71 1dgzA17 ARG 35 HD2 0.06 -0.12 -0.18 -0.04 3.22 2.94 1dgzA17 ARG 35 HD3 0.14 0.18 -0.21 -0.04 3.22 3.29 1dgzA17 GLN 36 H 0.08 0.29 0.05 -0.55 8.47 8.34 1dgzA17 GLN 36 HA 0.03 -0.08 0.41 -0.75 4.36 3.97 1dgzA17 GLN 36 HB2 0.01 -0.00 0.08 -0.04 2.15 2.19 1dgzA17 GLN 36 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 1dgzA17 GLN 36 HG2 0.01 -0.11 0.03 -0.04 2.40 2.29 1dgzA17 GLN 36 HG3 0.01 0.00 0.06 -0.04 2.39 2.42 1dgzA17 GLN 36 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1dgzA17 GLN 36 HE22 -0.01 0.07 0.00 -0.04 7.69 7.71 1dgzA17 GLY 37 H 0.02 0.00 0.12 -0.55 8.43 8.03 1dgzA17 GLY 37 HA2 0.02 0.04 0.18 -0.51 4.01 3.75 1dgzA17 GLY 37 HA3 0.04 0.23 0.47 -0.51 4.01 4.23