============================================================================= 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 34.423 -1.002 17.347 -99.200 -91.000 TYR 24 0.840 35.367 -0.907 7.104 -99.200 -91.000 HIS 32 0.900 31.103 -2.010 -7.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA19 MET 1 HA 0.02 0.07 0.22 -0.75 4.52 4.06 1dgzA19 MET 1 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 1dgzA19 MET 1 HB3 0.00 -0.15 -0.01 -0.04 2.03 1.83 1dgzA19 MET 1 HG2 0.01 0.08 0.08 -0.04 2.63 2.76 1dgzA19 MET 1 HG3 0.02 0.03 0.06 -0.04 2.56 2.62 1dgzA19 MET 1 HE3 -0.01 -0.03 -0.01 -0.04 2.10 2.01 1dgzA19 LYS 2 H 0.01 0.13 0.01 -0.55 8.42 8.02 1dgzA19 LYS 2 HA 0.00 0.24 0.71 -0.75 4.32 4.52 1dgzA19 LYS 2 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1dgzA19 LYS 2 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 1dgzA19 LYS 2 HG2 0.01 0.25 -0.27 -0.04 1.46 1.40 1dgzA19 LYS 2 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.32 1dgzA19 LYS 2 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1dgzA19 LYS 2 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1dgzA19 LYS 2 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1dgzA19 LYS 2 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1dgzA19 VAL 3 H -0.01 0.18 -0.14 -0.55 8.24 7.72 1dgzA19 VAL 3 HA -0.02 -0.07 0.27 -0.75 4.13 3.56 1dgzA19 VAL 3 HB -0.03 -0.13 0.06 -0.04 2.12 1.98 1dgzA19 VAL 3 HG13 -0.02 0.02 0.04 -0.04 0.97 0.96 1dgzA19 VAL 3 HG23 -0.04 0.09 -0.16 -0.04 0.95 0.81 1dgzA19 ARG 4 H -0.01 0.16 0.25 -0.55 8.46 8.30 1dgzA19 ARG 4 HA -0.01 0.13 0.49 -0.75 4.34 4.20 1dgzA19 ARG 4 HB2 -0.01 0.13 0.18 -0.04 1.90 2.16 1dgzA19 ARG 4 HB3 -0.01 -0.14 0.14 -0.04 1.80 1.75 1dgzA19 ARG 4 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.60 1dgzA19 ARG 4 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 1dgzA19 ARG 4 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.22 1dgzA19 ARG 4 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1dgzA19 ALA 5 H -0.01 -0.05 0.06 -0.55 8.40 7.85 1dgzA19 ALA 5 HA -0.01 0.23 0.79 -0.75 4.34 4.60 1dgzA19 ALA 5 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1dgzA19 SER 6 H -0.01 0.07 0.09 -0.55 8.46 8.06 1dgzA19 SER 6 HA -0.02 0.12 0.72 -0.75 4.49 4.56 1dgzA19 SER 6 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.91 1dgzA19 SER 6 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.91 1dgzA19 VAL 7 H -0.03 0.11 -0.01 -0.55 8.24 7.76 1dgzA19 VAL 7 HA -0.01 0.02 0.36 -0.75 4.13 3.73 1dgzA19 VAL 7 HB -0.00 0.11 -0.21 -0.04 2.12 1.97 1dgzA19 VAL 7 HG13 -0.04 -0.03 -0.35 -0.04 0.97 0.51 1dgzA19 VAL 7 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 1dgzA19 LYS 8 H -0.02 0.13 0.21 -0.55 8.42 8.19 1dgzA19 LYS 8 HA -0.01 0.14 0.82 -0.75 4.32 4.52 1dgzA19 LYS 8 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.90 1dgzA19 LYS 8 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1dgzA19 LYS 8 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1dgzA19 LYS 8 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 1dgzA19 LYS 8 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.66 1dgzA19 LYS 8 HD3 -0.02 0.15 0.20 -0.04 1.68 1.98 1dgzA19 LYS 8 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.93 1dgzA19 LYS 8 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.95 1dgzA19 ARG 9 H -0.01 0.09 0.10 -0.55 8.46 8.09 1dgzA19 ARG 9 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1dgzA19 ARG 9 HB2 -0.02 0.04 0.03 -0.04 1.90 1.90 1dgzA19 ARG 9 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 1dgzA19 ARG 9 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1dgzA19 ARG 9 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1dgzA19 ARG 9 HD2 0.01 0.06 -0.04 -0.04 3.22 3.21 1dgzA19 ARG 9 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1dgzA19 ILE 10 H -0.10 -0.11 0.17 -0.55 8.25 7.66 1dgzA19 ILE 10 HA -0.14 0.24 0.87 -0.75 4.18 4.39 1dgzA19 ILE 10 HB -0.84 -0.14 0.08 -0.04 1.89 0.95 1dgzA19 ILE 10 HG12 -0.15 0.09 -0.18 -0.04 1.49 1.21 1dgzA19 ILE 10 HG13 -0.15 0.06 -0.29 -0.04 1.21 0.79 1dgzA19 ILE 10 HG23 -0.44 0.00 -0.10 -0.04 0.93 0.35 1dgzA19 ILE 10 HD13 -0.19 -0.02 -0.07 -0.04 0.88 0.56 1dgzA19 CYS 11 H -0.09 -0.12 0.13 -0.55 8.50 7.87 1dgzA19 CYS 11 HA -0.00 0.31 0.83 -0.75 4.58 4.97 1dgzA19 CYS 11 HB2 0.11 0.02 0.20 -0.04 2.97 3.26 1dgzA19 CYS 11 HB3 0.24 0.08 -0.01 -0.04 2.97 3.23 1dgzA19 ASP 12 H 0.05 0.11 0.19 -0.55 8.40 8.19 1dgzA19 ASP 12 HA 0.02 0.26 0.81 -0.75 4.63 4.96 1dgzA19 ASP 12 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 1dgzA19 ASP 12 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1dgzA19 LYS 13 H 0.05 -0.06 0.09 -0.55 8.42 7.95 1dgzA19 LYS 13 HA 0.02 0.28 0.76 -0.75 4.32 4.63 1dgzA19 LYS 13 HB2 0.04 -0.11 0.11 -0.04 1.87 1.87 1dgzA19 LYS 13 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 1dgzA19 LYS 13 HG2 0.02 0.09 0.01 -0.04 1.46 1.53 1dgzA19 LYS 13 HG3 0.02 -0.07 -0.20 -0.04 1.46 1.17 1dgzA19 LYS 13 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1dgzA19 LYS 13 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 1dgzA19 LYS 13 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1dgzA19 LYS 13 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1dgzA19 CYS 14 H 0.06 -0.06 -0.39 -0.55 8.50 7.56 1dgzA19 CYS 14 HA 0.08 0.04 0.36 -0.75 4.58 4.30 1dgzA19 CYS 14 HB2 0.04 0.00 -0.00 -0.04 2.97 2.97 1dgzA19 CYS 14 HB3 0.04 0.10 -0.11 -0.04 2.97 2.95 1dgzA19 LYS 15 H 0.05 0.42 0.15 -0.55 8.42 8.49 1dgzA19 LYS 15 HA 0.03 0.13 0.87 -0.75 4.32 4.60 1dgzA19 LYS 15 HB2 0.03 0.10 0.22 -0.04 1.87 2.17 1dgzA19 LYS 15 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1dgzA19 LYS 15 HG2 0.02 0.08 -0.18 -0.04 1.46 1.35 1dgzA19 LYS 15 HG3 0.03 0.16 -0.25 -0.04 1.46 1.35 1dgzA19 LYS 15 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 1dgzA19 LYS 15 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1dgzA19 LYS 15 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1dgzA19 LYS 15 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1dgzA19 VAL 16 H 0.03 0.16 0.09 -0.55 8.24 7.97 1dgzA19 VAL 16 HA 0.07 0.27 0.83 -0.75 4.13 4.54 1dgzA19 VAL 16 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 1dgzA19 VAL 16 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1dgzA19 VAL 16 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.83 1dgzA19 ILE 17 H 0.14 0.17 0.16 -0.55 8.25 8.17 1dgzA19 ILE 17 HA 0.04 0.18 0.73 -0.75 4.18 4.38 1dgzA19 ILE 17 HB 0.16 -0.05 -0.02 -0.04 1.89 1.94 1dgzA19 ILE 17 HG12 0.02 0.09 -0.26 -0.04 1.49 1.29 1dgzA19 ILE 17 HG13 0.11 -0.08 -0.06 -0.04 1.21 1.13 1dgzA19 ILE 17 HG23 -0.07 0.02 -0.02 -0.04 0.93 0.82 1dgzA19 ILE 17 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.64 1dgzA19 ARG 18 H 0.05 0.20 0.14 -0.55 8.46 8.29 1dgzA19 ARG 18 HA 0.10 0.18 0.92 -0.75 4.34 4.79 1dgzA19 ARG 18 HB2 0.04 -0.03 0.13 -0.04 1.90 2.00 1dgzA19 ARG 18 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 1dgzA19 ARG 18 HG2 0.05 0.13 -0.12 -0.04 1.67 1.69 1dgzA19 ARG 18 HG3 0.04 0.01 -0.24 -0.04 1.67 1.44 1dgzA19 ARG 18 HD2 0.03 0.00 -0.03 -0.04 3.22 3.19 1dgzA19 ARG 18 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1dgzA19 ARG 19 H 0.14 0.72 0.22 -0.55 8.46 8.98 1dgzA19 ARG 19 HA 0.11 0.18 0.80 -0.75 4.34 4.67 1dgzA19 ARG 19 HB2 0.08 -0.03 -0.26 -0.04 1.90 1.65 1dgzA19 ARG 19 HB3 0.16 0.06 0.01 -0.04 1.80 1.98 1dgzA19 ARG 19 HG2 0.02 -0.06 0.19 -0.04 1.67 1.79 1dgzA19 ARG 19 HG3 -0.05 0.05 0.04 -0.04 1.67 1.66 1dgzA19 ARG 19 HD2 -0.14 0.03 -0.01 -0.04 3.22 3.06 1dgzA19 ARG 19 HD3 -0.07 0.05 0.03 -0.04 3.22 3.19 1dgzA19 HIS 20 H 0.23 0.16 0.12 -0.55 8.41 8.37 1dgzA19 HIS 20 HA 0.03 0.04 0.36 -0.75 4.63 4.30 1dgzA19 HIS 20 HB2 0.05 0.00 0.20 -0.04 3.26 3.47 1dgzA19 HIS 20 HB3 0.03 0.05 0.14 -0.04 3.20 3.38 1dgzA19 HIS 20 HD2 0.02 0.02 0.04 -0.04 6.97 7.01 1dgzA19 HIS 20 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 1dgzA19 GLY 21 H 0.08 0.22 0.42 -0.55 8.43 8.60 1dgzA19 GLY 21 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 1dgzA19 GLY 21 HA3 0.04 0.00 0.38 -0.51 4.01 3.92 1dgzA19 ARG 22 H 0.11 0.02 -1.42 -0.55 8.46 6.62 1dgzA19 ARG 22 HA -0.02 0.22 0.87 -0.75 4.34 4.66 1dgzA19 ARG 22 HB2 0.13 -0.09 -0.15 -0.04 1.90 1.75 1dgzA19 ARG 22 HB3 0.05 -0.01 -0.15 -0.04 1.80 1.66 1dgzA19 ARG 22 HG2 -0.04 0.11 0.03 -0.04 1.67 1.73 1dgzA19 ARG 22 HG3 0.04 0.08 -0.13 -0.04 1.67 1.62 1dgzA19 ARG 22 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 1dgzA19 ARG 22 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1dgzA19 VAL 23 H -0.11 0.30 0.19 -0.55 8.24 8.07 1dgzA19 VAL 23 HA 0.15 0.26 0.93 -0.75 4.13 4.71 1dgzA19 VAL 23 HB -0.04 -0.11 0.12 -0.04 2.12 2.05 1dgzA19 VAL 23 HG13 0.04 -0.01 0.15 -0.04 0.97 1.11 1dgzA19 VAL 23 HG23 0.02 0.01 -0.15 -0.04 0.95 0.78 1dgzA19 TYR 24 H 0.22 0.40 0.34 -0.55 8.29 8.70 1dgzA19 TYR 24 HA 0.01 0.17 1.03 -0.75 4.56 5.01 1dgzA19 TYR 24 HB2 0.00 -0.11 0.07 -0.04 3.06 2.98 1dgzA19 TYR 24 HB3 0.00 -0.00 0.13 -0.04 2.98 3.07 1dgzA19 TYR 24 HD2 0.00 -0.03 -0.27 -0.04 7.15 6.81 1dgzA19 TYR 24 HE2 -0.01 -0.00 -0.20 -0.04 6.85 6.60 1dgzA19 VAL 25 H 0.17 0.35 0.22 -0.55 8.24 8.43 1dgzA19 VAL 25 HA 0.07 0.15 0.68 -0.75 4.13 4.28 1dgzA19 VAL 25 HB 0.05 -0.14 0.24 -0.04 2.12 2.22 1dgzA19 VAL 25 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.88 1dgzA19 VAL 25 HG23 0.03 -0.02 -0.39 -0.04 0.95 0.53 1dgzA19 ILE 26 H 0.07 0.52 0.25 -0.55 8.25 8.54 1dgzA19 ILE 26 HA 0.05 0.15 0.88 -0.75 4.18 4.51 1dgzA19 ILE 26 HB 0.02 0.02 0.04 -0.04 1.89 1.92 1dgzA19 ILE 26 HG12 0.03 0.07 0.14 -0.04 1.49 1.69 1dgzA19 ILE 26 HG13 0.02 -0.02 0.08 -0.04 1.21 1.25 1dgzA19 ILE 26 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1dgzA19 ILE 26 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1dgzA19 CYS 27 H 0.03 0.31 0.10 -0.55 8.50 8.39 1dgzA19 CYS 27 HA 0.03 0.16 0.58 -0.75 4.58 4.59 1dgzA19 CYS 27 HB2 0.10 0.01 -0.33 -0.04 2.97 2.70 1dgzA19 CYS 27 HB3 0.07 0.16 -0.18 -0.04 2.97 2.98 1dgzA19 GLU 28 H -0.01 0.16 0.06 -0.55 8.60 8.27 1dgzA19 GLU 28 HA -0.03 0.08 0.33 -0.75 4.29 3.92 1dgzA19 GLU 28 HB2 -0.02 0.04 0.13 -0.04 2.09 2.21 1dgzA19 GLU 28 HB3 -0.04 -0.10 0.10 -0.04 1.99 1.92 1dgzA19 GLU 28 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.15 1dgzA19 GLU 28 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 1dgzA19 ASN 29 H -0.14 -0.06 -0.29 -0.55 8.53 7.50 1dgzA19 ASN 29 HA -0.18 0.13 0.45 -0.75 4.76 4.40 1dgzA19 ASN 29 HB2 -0.43 -0.04 0.06 -0.04 2.88 2.43 1dgzA19 ASN 29 HB3 -1.33 -0.06 0.01 -0.04 2.79 1.37 1dgzA19 ASN 29 HD21 -0.18 -0.05 -0.02 -0.04 7.03 6.75 1dgzA19 ASN 29 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.69 1dgzA19 PRO 30 HA -0.03 0.16 0.44 -0.51 4.44 4.50 1dgzA19 PRO 30 HB2 -0.02 0.05 0.03 -0.04 2.28 2.31 1dgzA19 PRO 30 HB3 -0.02 0.07 0.15 -0.04 2.02 2.17 1dgzA19 PRO 30 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 1dgzA19 PRO 30 HG3 -0.03 0.07 0.12 -0.04 2.03 2.14 1dgzA19 PRO 30 HD2 -0.11 -0.00 0.27 -0.04 3.68 3.80 1dgzA19 PRO 30 HD3 -0.07 0.33 0.33 -0.04 3.65 4.20 1dgzA19 LYS 31 H -0.10 0.08 -0.22 -0.55 8.42 7.63 1dgzA19 LYS 31 HA 0.05 0.14 0.37 -0.75 4.32 4.13 1dgzA19 LYS 31 HB2 0.06 -0.07 -0.04 -0.04 1.87 1.79 1dgzA19 LYS 31 HB3 0.14 0.05 0.04 -0.04 1.79 1.97 1dgzA19 LYS 31 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 1dgzA19 LYS 31 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.38 1dgzA19 LYS 31 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1dgzA19 LYS 31 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 1dgzA19 LYS 31 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1dgzA19 LYS 31 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1dgzA19 HIS 32 H -0.02 0.25 -0.75 -0.55 8.41 7.35 1dgzA19 HIS 32 HA 0.01 0.16 0.60 -0.75 4.63 4.64 1dgzA19 HIS 32 HB2 0.01 0.13 -0.07 -0.04 3.26 3.29 1dgzA19 HIS 32 HB3 0.01 -0.09 0.05 -0.04 3.20 3.13 1dgzA19 HIS 32 HD2 0.00 0.04 -0.83 -0.04 6.97 6.14 1dgzA19 HIS 32 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 1dgzA19 LYS 33 H 0.07 0.36 -0.36 -0.55 8.42 7.94 1dgzA19 LYS 33 HA 0.07 0.38 0.76 -0.75 4.32 4.77 1dgzA19 LYS 33 HB2 0.04 -0.06 0.08 -0.04 1.87 1.89 1dgzA19 LYS 33 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 1dgzA19 LYS 33 HG2 0.02 0.00 0.21 -0.04 1.46 1.65 1dgzA19 LYS 33 HG3 0.04 -0.00 0.22 -0.04 1.46 1.68 1dgzA19 LYS 33 HD2 0.02 0.03 0.10 -0.04 1.69 1.80 1dgzA19 LYS 33 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.57 1dgzA19 LYS 33 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1dgzA19 LYS 33 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1dgzA19 GLN 34 H 0.06 0.46 0.37 -0.55 8.47 8.81 1dgzA19 GLN 34 HA 0.01 0.14 0.76 -0.75 4.36 4.51 1dgzA19 GLN 34 HB2 0.01 -0.02 -0.12 -0.04 2.15 1.98 1dgzA19 GLN 34 HB3 -0.00 -0.10 -0.07 -0.04 2.02 1.80 1dgzA19 GLN 34 HG2 0.03 0.24 -0.74 -0.04 2.40 1.88 1dgzA19 GLN 34 HG3 0.04 0.17 -0.51 -0.04 2.39 2.04 1dgzA19 GLN 34 HE21 -0.01 0.11 -0.08 -0.04 6.97 6.95 1dgzA19 GLN 34 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1dgzA19 ARG 35 H -0.04 0.19 0.02 -0.55 8.46 8.08 1dgzA19 ARG 35 HA -0.23 0.09 0.99 -0.75 4.34 4.43 1dgzA19 ARG 35 HB2 -0.08 -0.02 -0.11 -0.04 1.90 1.65 1dgzA19 ARG 35 HB3 -0.09 -0.01 0.07 -0.04 1.80 1.74 1dgzA19 ARG 35 HG2 -0.23 0.04 -0.20 -0.04 1.67 1.24 1dgzA19 ARG 35 HG3 -0.73 0.19 -0.09 -0.04 1.67 1.00 1dgzA19 ARG 35 HD2 -0.25 -0.01 -0.08 -0.04 3.22 2.84 1dgzA19 ARG 35 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1dgzA19 GLN 36 H -0.17 0.20 -0.04 -0.55 8.47 7.91 1dgzA19 GLN 36 HA -0.07 -0.13 0.33 -0.75 4.36 3.73 1dgzA19 GLN 36 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.12 1dgzA19 GLN 36 HB3 -0.11 -0.15 0.27 -0.04 2.02 1.99 1dgzA19 GLN 36 HG2 -0.05 0.10 0.01 -0.04 2.40 2.43 1dgzA19 GLN 36 HG3 -0.03 -0.07 0.09 -0.04 2.39 2.34 1dgzA19 GLN 36 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1dgzA19 GLN 36 HE22 -0.02 0.23 0.04 -0.04 7.69 7.89 1dgzA19 GLY 37 H -0.06 0.05 0.10 -0.55 8.43 7.97 1dgzA19 GLY 37 HA2 -0.04 0.03 0.19 -0.51 4.01 3.68 1dgzA19 GLY 37 HA3 -0.07 0.22 0.70 -0.51 4.01 4.35