============================================================================= 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 38.200 -1.505 14.829 -99.200 -91.000 TYR 24 0.840 36.989 -1.275 5.309 -99.200 -91.000 HIS 32 0.900 31.172 -2.796 -8.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA14 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.92 1dgzA14 MET 1 HB2 -0.00 0.19 0.10 -0.04 2.15 2.41 1dgzA14 MET 1 HB3 -0.01 -0.04 0.14 -0.04 2.03 2.08 1dgzA14 MET 1 HG2 -0.02 -0.15 -0.03 -0.04 2.63 2.39 1dgzA14 MET 1 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 1dgzA14 MET 1 HE3 -0.05 -0.06 -0.06 -0.04 2.10 1.88 1dgzA14 LYS 2 H -0.00 0.14 0.04 -0.55 8.42 8.04 1dgzA14 LYS 2 HA -0.01 0.15 0.52 -0.75 4.32 4.23 1dgzA14 LYS 2 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1dgzA14 LYS 2 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.86 1dgzA14 LYS 2 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1dgzA14 LYS 2 HG3 -0.00 0.01 0.09 -0.04 1.46 1.52 1dgzA14 LYS 2 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1dgzA14 LYS 2 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1dgzA14 LYS 2 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1dgzA14 LYS 2 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 1dgzA14 VAL 3 H -0.01 0.33 -0.89 -0.55 8.24 7.12 1dgzA14 VAL 3 HA -0.01 0.06 0.44 -0.75 4.13 3.87 1dgzA14 VAL 3 HB -0.02 0.05 -0.01 -0.04 2.12 2.10 1dgzA14 VAL 3 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1dgzA14 VAL 3 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1dgzA14 ARG 4 H -0.01 0.14 0.11 -0.55 8.46 8.14 1dgzA14 ARG 4 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1dgzA14 ARG 4 HB2 -0.01 -0.02 0.23 -0.04 1.90 2.06 1dgzA14 ARG 4 HB3 -0.01 -0.00 0.15 -0.04 1.80 1.89 1dgzA14 ARG 4 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.66 1dgzA14 ARG 4 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.68 1dgzA14 ARG 4 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1dgzA14 ARG 4 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1dgzA14 ALA 5 H -0.02 0.52 0.01 -0.55 8.40 8.36 1dgzA14 ALA 5 HA -0.02 0.18 0.86 -0.75 4.34 4.60 1dgzA14 ALA 5 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1dgzA14 SER 6 H -0.02 0.21 0.02 -0.55 8.46 8.12 1dgzA14 SER 6 HA -0.02 0.06 0.44 -0.75 4.49 4.22 1dgzA14 SER 6 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 1dgzA14 SER 6 HB3 -0.02 0.05 0.13 -0.04 3.93 4.05 1dgzA14 VAL 7 H -0.02 0.66 0.12 -0.55 8.24 8.44 1dgzA14 VAL 7 HA -0.02 0.07 0.27 -0.75 4.13 3.69 1dgzA14 VAL 7 HB -0.03 0.07 0.04 -0.04 2.12 2.16 1dgzA14 VAL 7 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.66 1dgzA14 VAL 7 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.58 1dgzA14 LYS 8 H -0.02 -0.06 -0.42 -0.55 8.42 7.36 1dgzA14 LYS 8 HA -0.02 -0.08 0.29 -0.75 4.32 3.75 1dgzA14 LYS 8 HB2 -0.03 0.08 -0.02 -0.04 1.87 1.87 1dgzA14 LYS 8 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1dgzA14 LYS 8 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.28 1dgzA14 LYS 8 HG3 -0.03 0.06 -0.30 -0.04 1.46 1.15 1dgzA14 LYS 8 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.47 1dgzA14 LYS 8 HD3 -0.05 0.35 -0.24 -0.04 1.68 1.70 1dgzA14 LYS 8 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1dgzA14 LYS 8 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1dgzA14 ARG 9 H -0.02 -0.02 0.11 -0.55 8.46 7.97 1dgzA14 ARG 9 HA -0.04 0.03 0.32 -0.75 4.34 3.90 1dgzA14 ARG 9 HB2 -0.02 -0.01 -0.02 -0.04 1.90 1.80 1dgzA14 ARG 9 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1dgzA14 ARG 9 HG2 0.01 -0.01 -0.40 -0.04 1.67 1.23 1dgzA14 ARG 9 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 1dgzA14 ARG 9 HD2 -0.00 0.05 0.03 -0.04 3.22 3.25 1dgzA14 ARG 9 HD3 0.01 -0.09 0.08 -0.04 3.22 3.18 1dgzA14 ILE 10 H -0.17 -0.04 0.17 -0.55 8.25 7.66 1dgzA14 ILE 10 HA -0.17 0.25 0.81 -0.75 4.18 4.31 1dgzA14 ILE 10 HB -1.34 -0.16 0.17 -0.04 1.89 0.53 1dgzA14 ILE 10 HG12 -0.21 0.05 -0.07 -0.04 1.49 1.22 1dgzA14 ILE 10 HG13 -0.23 0.12 -0.16 -0.04 1.21 0.90 1dgzA14 ILE 10 HG23 -0.40 -0.01 -0.12 -0.04 0.93 0.36 1dgzA14 ILE 10 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.57 1dgzA14 CYS 11 H -0.11 -0.02 0.18 -0.55 8.50 8.00 1dgzA14 CYS 11 HA 0.01 0.32 0.87 -0.75 4.58 5.02 1dgzA14 CYS 11 HB2 0.10 0.03 0.13 -0.04 2.97 3.19 1dgzA14 CYS 11 HB3 0.28 0.06 0.01 -0.04 2.97 3.27 1dgzA14 ASP 12 H 0.03 0.18 0.11 -0.55 8.40 8.18 1dgzA14 ASP 12 HA 0.01 0.15 0.35 -0.75 4.63 4.38 1dgzA14 ASP 12 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1dgzA14 ASP 12 HB3 0.01 0.05 0.20 -0.04 2.70 2.93 1dgzA14 LYS 13 H 0.05 0.16 -0.92 -0.55 8.42 7.16 1dgzA14 LYS 13 HA 0.03 0.24 0.84 -0.75 4.32 4.67 1dgzA14 LYS 13 HB2 0.06 -0.11 -0.06 -0.04 1.87 1.73 1dgzA14 LYS 13 HB3 0.03 -0.13 0.08 -0.04 1.79 1.72 1dgzA14 LYS 13 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1dgzA14 LYS 13 HG3 0.02 0.31 -0.17 -0.04 1.46 1.58 1dgzA14 LYS 13 HD2 0.03 -0.07 -0.41 -0.04 1.69 1.20 1dgzA14 LYS 13 HD3 0.05 -0.08 -0.16 -0.04 1.68 1.45 1dgzA14 LYS 13 HE2 0.01 0.07 -0.06 -0.04 2.99 2.98 1dgzA14 LYS 13 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1dgzA14 CYS 14 H 0.06 0.06 0.15 -0.55 8.50 8.23 1dgzA14 CYS 14 HA 0.06 0.34 0.62 -0.75 4.58 4.84 1dgzA14 CYS 14 HB2 0.03 0.05 -0.02 -0.04 2.97 2.99 1dgzA14 CYS 14 HB3 0.10 0.09 -0.09 -0.04 2.97 3.02 1dgzA14 LYS 15 H 0.04 0.44 0.38 -0.55 8.42 8.72 1dgzA14 LYS 15 HA 0.02 0.14 0.90 -0.75 4.32 4.62 1dgzA14 LYS 15 HB2 0.02 0.03 0.13 -0.04 1.87 2.02 1dgzA14 LYS 15 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 1dgzA14 LYS 15 HG2 0.02 0.13 -0.28 -0.04 1.46 1.28 1dgzA14 LYS 15 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1dgzA14 LYS 15 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1dgzA14 LYS 15 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1dgzA14 LYS 15 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1dgzA14 LYS 15 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1dgzA14 VAL 16 H 0.02 0.14 0.17 -0.55 8.24 8.01 1dgzA14 VAL 16 HA 0.05 0.44 1.00 -0.75 4.13 4.87 1dgzA14 VAL 16 HB 0.02 -0.05 0.21 -0.04 2.12 2.25 1dgzA14 VAL 16 HG13 0.02 0.03 -0.04 -0.04 0.97 0.94 1dgzA14 VAL 16 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 1dgzA14 ILE 17 H 0.10 0.35 0.17 -0.55 8.25 8.33 1dgzA14 ILE 17 HA 0.04 0.14 0.69 -0.75 4.18 4.29 1dgzA14 ILE 17 HB 0.10 -0.03 -0.07 -0.04 1.89 1.84 1dgzA14 ILE 17 HG12 0.12 -0.02 -0.14 -0.04 1.49 1.41 1dgzA14 ILE 17 HG13 0.01 0.01 -0.07 -0.04 1.21 1.11 1dgzA14 ILE 17 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 1dgzA14 ILE 17 HD13 0.02 0.08 -0.28 -0.04 0.88 0.66 1dgzA14 ARG 18 H 0.03 0.19 0.19 -0.55 8.46 8.32 1dgzA14 ARG 18 HA 0.08 0.24 1.02 -0.75 4.34 4.93 1dgzA14 ARG 18 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 1dgzA14 ARG 18 HB3 0.04 0.04 -0.02 -0.04 1.80 1.82 1dgzA14 ARG 18 HG2 0.04 0.07 -0.36 -0.04 1.67 1.38 1dgzA14 ARG 18 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.55 1dgzA14 ARG 18 HD2 0.04 0.09 0.02 -0.04 3.22 3.33 1dgzA14 ARG 18 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1dgzA14 ARG 19 H 0.09 0.63 0.29 -0.55 8.46 8.92 1dgzA14 ARG 19 HA 0.01 0.15 0.71 -0.75 4.34 4.46 1dgzA14 ARG 19 HB2 -0.02 -0.01 -0.36 -0.04 1.90 1.47 1dgzA14 ARG 19 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.66 1dgzA14 ARG 19 HG2 -0.45 -0.00 0.02 -0.04 1.67 1.20 1dgzA14 ARG 19 HG3 -0.23 -0.12 0.19 -0.04 1.67 1.47 1dgzA14 ARG 19 HD2 -0.11 0.04 0.06 -0.04 3.22 3.17 1dgzA14 ARG 19 HD3 -0.16 -0.00 -0.09 -0.04 3.22 2.92 1dgzA14 HIS 20 H 0.02 0.12 0.12 -0.55 8.41 8.13 1dgzA14 HIS 20 HA 0.02 0.04 0.37 -0.75 4.63 4.31 1dgzA14 HIS 20 HB2 0.05 -0.10 0.04 -0.04 3.26 3.20 1dgzA14 HIS 20 HB3 0.03 0.07 0.07 -0.04 3.20 3.33 1dgzA14 HIS 20 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 1dgzA14 HIS 20 HE1 0.00 0.01 0.04 -0.04 7.75 7.76 1dgzA14 GLY 21 H 0.17 -0.01 -0.02 -0.55 8.43 8.03 1dgzA14 GLY 21 HA2 0.06 0.21 0.81 -0.51 4.01 4.58 1dgzA14 GLY 21 HA3 0.06 -0.05 0.39 -0.51 4.01 3.89 1dgzA14 ARG 22 H 0.09 0.37 0.08 -0.55 8.46 8.44 1dgzA14 ARG 22 HA -0.01 0.19 0.76 -0.75 4.34 4.53 1dgzA14 ARG 22 HB2 -0.13 0.16 0.10 -0.04 1.90 2.00 1dgzA14 ARG 22 HB3 0.00 0.05 -0.15 -0.04 1.80 1.66 1dgzA14 ARG 22 HG2 0.20 -0.05 -0.16 -0.04 1.67 1.63 1dgzA14 ARG 22 HG3 0.19 0.05 -0.13 -0.04 1.67 1.73 1dgzA14 ARG 22 HD2 0.09 0.05 -0.30 -0.04 3.22 3.03 1dgzA14 ARG 22 HD3 0.13 -0.19 -0.18 -0.04 3.22 2.94 1dgzA14 VAL 23 H -0.12 0.28 0.23 -0.55 8.24 8.08 1dgzA14 VAL 23 HA 0.10 0.29 1.05 -0.75 4.13 4.82 1dgzA14 VAL 23 HB -0.05 -0.13 0.10 -0.04 2.12 2.00 1dgzA14 VAL 23 HG13 0.02 0.00 0.08 -0.04 0.97 1.04 1dgzA14 VAL 23 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.77 1dgzA14 TYR 24 H 0.18 0.56 0.34 -0.55 8.29 8.82 1dgzA14 TYR 24 HA -0.00 0.18 1.02 -0.75 4.56 5.01 1dgzA14 TYR 24 HB2 -0.01 -0.10 0.03 -0.04 3.06 2.94 1dgzA14 TYR 24 HB3 -0.01 0.03 0.08 -0.04 2.98 3.05 1dgzA14 TYR 24 HD2 -0.02 0.02 -0.24 -0.04 7.15 6.87 1dgzA14 TYR 24 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.59 1dgzA14 VAL 25 H 0.16 0.52 0.27 -0.55 8.24 8.64 1dgzA14 VAL 25 HA 0.06 0.31 0.88 -0.75 4.13 4.63 1dgzA14 VAL 25 HB 0.04 -0.17 0.23 -0.04 2.12 2.18 1dgzA14 VAL 25 HG13 0.03 0.04 -0.07 -0.04 0.97 0.93 1dgzA14 VAL 25 HG23 0.01 -0.01 -0.36 -0.04 0.95 0.55 1dgzA14 ILE 26 H 0.06 0.42 0.34 -0.55 8.25 8.52 1dgzA14 ILE 26 HA 0.06 0.19 0.89 -0.75 4.18 4.57 1dgzA14 ILE 26 HB 0.02 0.01 0.01 -0.04 1.89 1.90 1dgzA14 ILE 26 HG12 0.04 -0.02 0.02 -0.04 1.49 1.50 1dgzA14 ILE 26 HG13 0.03 -0.02 0.13 -0.04 1.21 1.31 1dgzA14 ILE 26 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1dgzA14 ILE 26 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1dgzA14 CYS 27 H 0.04 0.33 0.09 -0.55 8.50 8.41 1dgzA14 CYS 27 HA 0.03 0.19 0.45 -0.75 4.58 4.49 1dgzA14 CYS 27 HB2 0.06 0.12 -0.82 -0.04 2.97 2.30 1dgzA14 CYS 27 HB3 0.09 -0.04 -0.62 -0.04 2.97 2.36 1dgzA14 GLU 28 H 0.01 0.18 0.06 -0.55 8.60 8.31 1dgzA14 GLU 28 HA -0.01 0.07 0.32 -0.75 4.29 3.91 1dgzA14 GLU 28 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 1dgzA14 GLU 28 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 1dgzA14 GLU 28 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1dgzA14 GLU 28 HG3 -0.03 0.02 -0.09 -0.04 2.34 2.21 1dgzA14 ASN 29 H -0.05 -0.06 -0.38 -0.55 8.53 7.49 1dgzA14 ASN 29 HA -0.16 0.13 0.49 -0.75 4.76 4.47 1dgzA14 ASN 29 HB2 -0.23 -0.04 0.05 -0.04 2.88 2.62 1dgzA14 ASN 29 HB3 -0.93 -0.06 0.03 -0.04 2.79 1.79 1dgzA14 ASN 29 HD21 -0.11 -0.03 -0.02 -0.04 7.03 6.83 1dgzA14 ASN 29 HD22 -0.13 0.05 -0.02 -0.04 7.74 7.61 1dgzA14 PRO 30 HA -0.03 0.16 0.44 -0.51 4.44 4.50 1dgzA14 PRO 30 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1dgzA14 PRO 30 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 1dgzA14 PRO 30 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 1dgzA14 PRO 30 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 1dgzA14 PRO 30 HD2 -0.12 -0.00 0.28 -0.04 3.68 3.80 1dgzA14 PRO 30 HD3 -0.07 0.39 0.37 -0.04 3.65 4.29 1dgzA14 LYS 31 H -0.16 0.10 -0.20 -0.55 8.42 7.61 1dgzA14 LYS 31 HA 0.02 0.13 0.39 -0.75 4.32 4.10 1dgzA14 LYS 31 HB2 -0.14 -0.07 0.02 -0.04 1.87 1.65 1dgzA14 LYS 31 HB3 0.10 0.05 0.01 -0.04 1.79 1.91 1dgzA14 LYS 31 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1dgzA14 LYS 31 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1dgzA14 LYS 31 HD2 -0.07 -0.10 0.05 -0.04 1.69 1.53 1dgzA14 LYS 31 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1dgzA14 LYS 31 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1dgzA14 LYS 31 HE3 -0.02 -0.01 -0.13 -0.04 2.99 2.79 1dgzA14 HIS 32 H -0.06 0.25 -0.84 -0.55 8.41 7.21 1dgzA14 HIS 32 HA 0.01 0.20 0.65 -0.75 4.63 4.73 1dgzA14 HIS 32 HB2 0.01 0.18 -0.03 -0.04 3.26 3.39 1dgzA14 HIS 32 HB3 0.01 -0.09 0.09 -0.04 3.20 3.16 1dgzA14 HIS 32 HD2 0.00 0.24 -0.82 -0.04 6.97 6.35 1dgzA14 HIS 32 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 1dgzA14 LYS 33 H 0.07 0.35 -0.29 -0.55 8.42 8.00 1dgzA14 LYS 33 HA 0.07 0.31 0.77 -0.75 4.32 4.72 1dgzA14 LYS 33 HB2 0.05 -0.03 0.19 -0.04 1.87 2.03 1dgzA14 LYS 33 HB3 0.03 -0.08 0.21 -0.04 1.79 1.92 1dgzA14 LYS 33 HG2 0.02 0.06 0.23 -0.04 1.46 1.73 1dgzA14 LYS 33 HG3 0.04 -0.03 0.14 -0.04 1.46 1.57 1dgzA14 LYS 33 HD2 0.03 -0.03 0.10 -0.04 1.69 1.74 1dgzA14 LYS 33 HD3 0.04 -0.01 0.12 -0.04 1.68 1.80 1dgzA14 LYS 33 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1dgzA14 LYS 33 HE3 0.02 -0.02 0.07 -0.04 2.99 3.02 1dgzA14 GLN 34 H 0.06 0.49 0.34 -0.55 8.47 8.81 1dgzA14 GLN 34 HA 0.01 0.14 0.75 -0.75 4.36 4.51 1dgzA14 GLN 34 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1dgzA14 GLN 34 HB3 -0.01 -0.11 -0.04 -0.04 2.02 1.82 1dgzA14 GLN 34 HG2 0.05 -0.08 -0.60 -0.04 2.40 1.72 1dgzA14 GLN 34 HG3 0.01 0.07 -0.11 -0.04 2.39 2.32 1dgzA14 GLN 34 HE21 -0.01 0.08 -0.12 -0.04 6.97 6.88 1dgzA14 GLN 34 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.52 1dgzA14 ARG 35 H -0.05 0.18 0.02 -0.55 8.46 8.05 1dgzA14 ARG 35 HA -0.30 0.11 0.89 -0.75 4.34 4.28 1dgzA14 ARG 35 HB2 -0.18 0.04 -0.07 -0.04 1.90 1.64 1dgzA14 ARG 35 HB3 -0.10 -0.05 0.01 -0.04 1.80 1.63 1dgzA14 ARG 35 HG2 -0.21 -0.06 -0.06 -0.04 1.67 1.30 1dgzA14 ARG 35 HG3 -0.22 -0.05 -0.22 -0.04 1.67 1.14 1dgzA14 ARG 35 HD2 -0.57 0.31 -0.07 -0.04 3.22 2.84 1dgzA14 ARG 35 HD3 -1.90 -0.06 0.05 -0.04 3.22 1.27 1dgzA14 GLN 36 H -0.19 0.27 0.01 -0.55 8.47 8.01 1dgzA14 GLN 36 HA -0.08 -0.06 0.39 -0.75 4.36 3.86 1dgzA14 GLN 36 HB2 -0.07 -0.00 0.07 -0.04 2.15 2.11 1dgzA14 GLN 36 HB3 -0.09 -0.09 0.16 -0.04 2.02 1.96 1dgzA14 GLN 36 HG2 -0.05 -0.05 0.03 -0.04 2.40 2.29 1dgzA14 GLN 36 HG3 -0.04 0.01 0.09 -0.04 2.39 2.41 1dgzA14 GLN 36 HE21 -0.02 -0.06 0.06 -0.04 6.97 6.91 1dgzA14 GLN 36 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 1dgzA14 GLY 37 H -0.06 0.05 0.09 -0.55 8.43 7.97 1dgzA14 GLY 37 HA2 -0.05 0.04 0.17 -0.51 4.01 3.67 1dgzA14 GLY 37 HA3 -0.07 0.18 0.40 -0.51 4.01 4.02