============================================================================= 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 43.794 -0.314 10.996 -99.200 -91.000 TYR 24 0.840 38.356 1.510 3.537 -99.200 -91.000 HIS 32 0.900 28.377 1.261 -9.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA11 MET 1 HA 0.02 -0.05 0.18 -0.75 4.52 3.91 1dgzA11 MET 1 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 1dgzA11 MET 1 HB3 0.02 0.04 0.13 -0.04 2.03 2.17 1dgzA11 MET 1 HG2 0.02 0.02 0.19 -0.04 2.63 2.82 1dgzA11 MET 1 HG3 0.03 -0.12 0.12 -0.04 2.56 2.54 1dgzA11 MET 1 HE3 0.06 0.01 0.08 -0.04 2.10 2.21 1dgzA11 LYS 2 H 0.01 0.18 0.06 -0.55 8.42 8.11 1dgzA11 LYS 2 HA 0.01 0.14 0.53 -0.75 4.32 4.25 1dgzA11 LYS 2 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1dgzA11 LYS 2 HB3 0.00 -0.02 0.22 -0.04 1.79 1.95 1dgzA11 LYS 2 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 1dgzA11 LYS 2 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 1dgzA11 LYS 2 HD2 0.00 -0.00 0.01 -0.04 1.69 1.67 1dgzA11 LYS 2 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1dgzA11 LYS 2 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1dgzA11 LYS 2 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1dgzA11 VAL 3 H 0.01 0.23 -1.02 -0.55 8.24 6.92 1dgzA11 VAL 3 HA 0.01 0.13 0.73 -0.75 4.13 4.24 1dgzA11 VAL 3 HB 0.01 -0.01 -0.06 -0.04 2.12 2.01 1dgzA11 VAL 3 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.90 1dgzA11 VAL 3 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 1dgzA11 ARG 4 H 0.01 0.15 0.11 -0.55 8.46 8.18 1dgzA11 ARG 4 HA 0.01 0.17 0.79 -0.75 4.34 4.55 1dgzA11 ARG 4 HB2 0.00 -0.03 0.21 -0.04 1.90 2.04 1dgzA11 ARG 4 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1dgzA11 ARG 4 HG2 0.00 0.07 -0.07 -0.04 1.67 1.63 1dgzA11 ARG 4 HG3 0.00 0.03 -0.08 -0.04 1.67 1.58 1dgzA11 ARG 4 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1dgzA11 ARG 4 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1dgzA11 ALA 5 H 0.01 0.29 0.19 -0.55 8.40 8.34 1dgzA11 ALA 5 HA 0.01 0.19 0.81 -0.75 4.34 4.59 1dgzA11 ALA 5 HB3 0.02 -0.04 -0.04 -0.04 1.41 1.30 1dgzA11 SER 6 H 0.01 0.17 -0.04 -0.55 8.46 8.06 1dgzA11 SER 6 HA 0.00 0.17 0.69 -0.75 4.49 4.60 1dgzA11 SER 6 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 1dgzA11 SER 6 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1dgzA11 VAL 7 H 0.01 0.08 -0.13 -0.55 8.24 7.66 1dgzA11 VAL 7 HA 0.01 0.01 0.30 -0.75 4.13 3.69 1dgzA11 VAL 7 HB 0.03 0.06 -0.23 -0.04 2.12 1.94 1dgzA11 VAL 7 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.63 1dgzA11 VAL 7 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.77 1dgzA11 LYS 8 H -0.01 0.12 0.21 -0.55 8.42 8.19 1dgzA11 LYS 8 HA -0.01 0.12 0.85 -0.75 4.32 4.52 1dgzA11 LYS 8 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 1dgzA11 LYS 8 HB3 -0.01 0.07 -0.00 -0.04 1.79 1.80 1dgzA11 LYS 8 HG2 -0.02 -0.03 0.15 -0.04 1.46 1.52 1dgzA11 LYS 8 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.41 1dgzA11 LYS 8 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 1dgzA11 LYS 8 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 1dgzA11 LYS 8 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1dgzA11 LYS 8 HE3 -0.03 0.08 -0.02 -0.04 2.99 2.98 1dgzA11 ARG 9 H -0.02 0.10 0.09 -0.55 8.46 8.08 1dgzA11 ARG 9 HA -0.04 -0.01 0.33 -0.75 4.34 3.86 1dgzA11 ARG 9 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.85 1dgzA11 ARG 9 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1dgzA11 ARG 9 HG2 0.00 0.00 -0.12 -0.04 1.67 1.52 1dgzA11 ARG 9 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1dgzA11 ARG 9 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1dgzA11 ARG 9 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 1dgzA11 ILE 10 H -0.20 -0.04 0.19 -0.55 8.25 7.64 1dgzA11 ILE 10 HA -0.17 0.24 0.85 -0.75 4.18 4.35 1dgzA11 ILE 10 HB -1.55 -0.15 0.15 -0.04 1.89 0.29 1dgzA11 ILE 10 HG12 -0.20 0.05 -0.07 -0.04 1.49 1.23 1dgzA11 ILE 10 HG13 -0.27 0.10 -0.14 -0.04 1.21 0.86 1dgzA11 ILE 10 HG23 -0.26 -0.00 -0.12 -0.04 0.93 0.51 1dgzA11 ILE 10 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.55 1dgzA11 CYS 11 H -0.11 -0.05 0.18 -0.55 8.50 7.98 1dgzA11 CYS 11 HA 0.02 0.32 0.86 -0.75 4.58 5.03 1dgzA11 CYS 11 HB2 0.10 0.04 0.14 -0.04 2.97 3.21 1dgzA11 CYS 11 HB3 0.31 0.05 0.00 -0.04 2.97 3.29 1dgzA11 ASP 12 H 0.04 0.19 0.11 -0.55 8.40 8.19 1dgzA11 ASP 12 HA 0.02 0.17 0.49 -0.75 4.63 4.55 1dgzA11 ASP 12 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 1dgzA11 ASP 12 HB3 0.01 0.05 0.22 -0.04 2.70 2.95 1dgzA11 LYS 13 H 0.07 -0.00 -0.84 -0.55 8.42 7.08 1dgzA11 LYS 13 HA 0.03 0.27 0.83 -0.75 4.32 4.69 1dgzA11 LYS 13 HB2 0.06 -0.11 -0.04 -0.04 1.87 1.74 1dgzA11 LYS 13 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 1dgzA11 LYS 13 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 1dgzA11 LYS 13 HG3 0.02 0.25 -0.11 -0.04 1.46 1.58 1dgzA11 LYS 13 HD2 0.03 0.02 -0.40 -0.04 1.69 1.29 1dgzA11 LYS 13 HD3 0.05 -0.11 -0.17 -0.04 1.68 1.41 1dgzA11 LYS 13 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1dgzA11 LYS 13 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1dgzA11 CYS 14 H 0.07 0.06 0.08 -0.55 8.50 8.16 1dgzA11 CYS 14 HA 0.07 0.17 0.69 -0.75 4.58 4.75 1dgzA11 CYS 14 HB2 0.03 0.03 -0.05 -0.04 2.97 2.94 1dgzA11 CYS 14 HB3 0.09 0.13 -0.03 -0.04 2.97 3.11 1dgzA11 LYS 15 H 0.05 0.56 0.23 -0.55 8.42 8.70 1dgzA11 LYS 15 HA 0.02 0.11 0.80 -0.75 4.32 4.50 1dgzA11 LYS 15 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 1dgzA11 LYS 15 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 1dgzA11 LYS 15 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1dgzA11 LYS 15 HG3 0.02 0.14 -0.41 -0.04 1.46 1.18 1dgzA11 LYS 15 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.58 1dgzA11 LYS 15 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1dgzA11 LYS 15 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1dgzA11 LYS 15 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1dgzA11 VAL 16 H 0.02 0.14 0.11 -0.55 8.24 7.96 1dgzA11 VAL 16 HA 0.04 0.32 0.84 -0.75 4.13 4.58 1dgzA11 VAL 16 HB 0.00 -0.07 0.20 -0.04 2.12 2.22 1dgzA11 VAL 16 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 1dgzA11 VAL 16 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1dgzA11 ILE 17 H 0.06 0.25 0.21 -0.55 8.25 8.22 1dgzA11 ILE 17 HA -0.02 0.18 0.81 -0.75 4.18 4.40 1dgzA11 ILE 17 HB 0.10 -0.07 0.02 -0.04 1.89 1.91 1dgzA11 ILE 17 HG12 0.09 0.01 -0.07 -0.04 1.49 1.47 1dgzA11 ILE 17 HG13 0.05 0.04 -0.41 -0.04 1.21 0.85 1dgzA11 ILE 17 HG23 0.00 0.02 -0.04 -0.04 0.93 0.88 1dgzA11 ILE 17 HD13 0.15 0.00 -0.03 -0.04 0.88 0.96 1dgzA11 ARG 18 H -0.09 0.20 0.16 -0.55 8.46 8.17 1dgzA11 ARG 18 HA -0.22 0.19 0.98 -0.75 4.34 4.54 1dgzA11 ARG 18 HB2 -0.08 -0.03 0.16 -0.04 1.90 1.90 1dgzA11 ARG 18 HB3 -0.10 0.04 0.01 -0.04 1.80 1.72 1dgzA11 ARG 18 HG2 -0.08 0.06 -0.13 -0.04 1.67 1.48 1dgzA11 ARG 18 HG3 -0.06 -0.03 -0.37 -0.04 1.67 1.17 1dgzA11 ARG 18 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1dgzA11 ARG 18 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1dgzA11 ARG 19 H -0.32 0.89 0.24 -0.55 8.46 8.71 1dgzA11 ARG 19 HA -0.21 0.19 0.85 -0.75 4.34 4.42 1dgzA11 ARG 19 HB2 -0.35 -0.02 -0.16 -0.04 1.90 1.33 1dgzA11 ARG 19 HB3 -0.18 0.06 0.06 -0.04 1.80 1.70 1dgzA11 ARG 19 HG2 -0.29 -0.07 0.17 -0.04 1.67 1.44 1dgzA11 ARG 19 HG3 -0.06 0.04 0.03 -0.04 1.67 1.64 1dgzA11 ARG 19 HD2 0.31 0.04 -0.02 -0.04 3.22 3.51 1dgzA11 ARG 19 HD3 0.23 -0.01 0.06 -0.04 3.22 3.46 1dgzA11 HIS 20 H -0.23 0.15 0.12 -0.55 8.41 7.91 1dgzA11 HIS 20 HA -0.02 0.03 0.36 -0.75 4.63 4.25 1dgzA11 HIS 20 HB2 0.02 0.00 0.20 -0.04 3.26 3.44 1dgzA11 HIS 20 HB3 0.01 0.06 0.13 -0.04 3.20 3.35 1dgzA11 HIS 20 HD2 0.04 0.01 0.07 -0.04 6.97 7.04 1dgzA11 HIS 20 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1dgzA11 GLY 21 H -0.01 0.20 0.39 -0.55 8.43 8.47 1dgzA11 GLY 21 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1dgzA11 GLY 21 HA3 0.02 0.00 0.36 -0.51 4.01 3.89 1dgzA11 ARG 22 H -0.06 0.05 -1.40 -0.55 8.46 6.50 1dgzA11 ARG 22 HA -0.02 0.18 0.86 -0.75 4.34 4.60 1dgzA11 ARG 22 HB2 0.03 -0.06 -0.15 -0.04 1.90 1.68 1dgzA11 ARG 22 HB3 0.05 -0.00 -0.14 -0.04 1.80 1.66 1dgzA11 ARG 22 HG2 0.11 0.06 0.01 -0.04 1.67 1.80 1dgzA11 ARG 22 HG3 0.04 0.12 -0.16 -0.04 1.67 1.63 1dgzA11 ARG 22 HD2 0.11 0.13 -0.01 -0.04 3.22 3.41 1dgzA11 ARG 22 HD3 0.13 -0.08 -0.02 -0.04 3.22 3.20 1dgzA11 VAL 23 H -0.06 0.20 0.17 -0.55 8.24 8.00 1dgzA11 VAL 23 HA -0.31 0.26 1.04 -0.75 4.13 4.37 1dgzA11 VAL 23 HB -0.02 -0.14 0.12 -0.04 2.12 2.04 1dgzA11 VAL 23 HG13 -0.05 0.05 0.06 -0.04 0.97 0.99 1dgzA11 VAL 23 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.74 1dgzA11 TYR 24 H -0.12 0.60 0.37 -0.55 8.29 8.58 1dgzA11 TYR 24 HA 0.01 0.17 1.03 -0.75 4.56 5.01 1dgzA11 TYR 24 HB2 0.00 -0.11 0.06 -0.04 3.06 2.97 1dgzA11 TYR 24 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 1dgzA11 TYR 24 HD2 0.01 0.12 -0.19 -0.04 7.15 7.04 1dgzA11 TYR 24 HE2 0.01 0.02 -0.15 -0.04 6.85 6.70 1dgzA11 VAL 25 H 0.14 0.48 0.20 -0.55 8.24 8.51 1dgzA11 VAL 25 HA 0.07 0.11 0.66 -0.75 4.13 4.22 1dgzA11 VAL 25 HB 0.06 -0.04 0.03 -0.04 2.12 2.12 1dgzA11 VAL 25 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 1dgzA11 VAL 25 HG23 0.04 -0.01 -0.45 -0.04 0.95 0.50 1dgzA11 ILE 26 H 0.07 0.53 0.23 -0.55 8.25 8.53 1dgzA11 ILE 26 HA 0.04 0.19 0.94 -0.75 4.18 4.59 1dgzA11 ILE 26 HB 0.02 0.02 0.05 -0.04 1.89 1.94 1dgzA11 ILE 26 HG12 0.05 0.18 0.23 -0.04 1.49 1.91 1dgzA11 ILE 26 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.07 1dgzA11 ILE 26 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 1dgzA11 ILE 26 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1dgzA11 CYS 27 H 0.03 0.32 0.11 -0.55 8.50 8.41 1dgzA11 CYS 27 HA 0.04 0.23 0.61 -0.75 4.58 4.70 1dgzA11 CYS 27 HB2 0.11 -0.02 -0.28 -0.04 2.97 2.75 1dgzA11 CYS 27 HB3 0.11 0.12 -0.20 -0.04 2.97 2.96 1dgzA11 GLU 28 H 0.01 0.20 0.07 -0.55 8.60 8.33 1dgzA11 GLU 28 HA -0.02 0.08 0.35 -0.75 4.29 3.95 1dgzA11 GLU 28 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1dgzA11 GLU 28 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.93 1dgzA11 GLU 28 HG2 -0.04 0.01 -0.14 -0.04 2.34 2.13 1dgzA11 GLU 28 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1dgzA11 ASN 29 H -0.10 -0.06 -0.27 -0.55 8.53 7.56 1dgzA11 ASN 29 HA -0.18 0.12 0.40 -0.75 4.76 4.35 1dgzA11 ASN 29 HB2 -0.38 -0.01 0.05 -0.04 2.88 2.49 1dgzA11 ASN 29 HB3 -1.02 -0.06 -0.01 -0.04 2.79 1.65 1dgzA11 ASN 29 HD21 -0.25 -0.02 -0.02 -0.04 7.03 6.71 1dgzA11 ASN 29 HD22 -0.17 0.05 -0.02 -0.04 7.74 7.56 1dgzA11 PRO 30 HA -0.03 0.18 0.44 -0.51 4.44 4.52 1dgzA11 PRO 30 HB2 -0.02 0.05 0.02 -0.04 2.28 2.28 1dgzA11 PRO 30 HB3 -0.03 0.08 0.15 -0.04 2.02 2.18 1dgzA11 PRO 30 HG2 -0.05 -0.03 0.12 -0.04 2.03 2.03 1dgzA11 PRO 30 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 1dgzA11 PRO 30 HD2 -0.13 0.01 0.25 -0.04 3.68 3.77 1dgzA11 PRO 30 HD3 -0.08 0.28 0.28 -0.04 3.65 4.10 1dgzA11 LYS 31 H -0.10 0.11 -0.13 -0.55 8.42 7.76 1dgzA11 LYS 31 HA 0.05 0.13 0.37 -0.75 4.32 4.13 1dgzA11 LYS 31 HB2 0.03 -0.07 0.02 -0.04 1.87 1.81 1dgzA11 LYS 31 HB3 0.18 0.04 0.02 -0.04 1.79 1.99 1dgzA11 LYS 31 HG2 0.04 0.01 0.01 -0.04 1.46 1.49 1dgzA11 LYS 31 HG3 0.04 0.06 0.03 -0.04 1.46 1.54 1dgzA11 LYS 31 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1dgzA11 LYS 31 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1dgzA11 LYS 31 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1dgzA11 LYS 31 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1dgzA11 HIS 32 H 0.02 0.21 -0.95 -0.55 8.41 7.15 1dgzA11 HIS 32 HA 0.01 0.17 0.66 -0.75 4.63 4.71 1dgzA11 HIS 32 HB2 0.01 0.21 -0.08 -0.04 3.26 3.36 1dgzA11 HIS 32 HB3 0.01 -0.10 0.03 -0.04 3.20 3.09 1dgzA11 HIS 32 HD2 0.00 0.05 -0.99 -0.04 6.97 5.99 1dgzA11 HIS 32 HE1 0.00 0.01 -0.05 -0.04 7.75 7.68 1dgzA11 LYS 33 H 0.07 0.36 -0.24 -0.55 8.42 8.05 1dgzA11 LYS 33 HA 0.05 0.28 0.77 -0.75 4.32 4.66 1dgzA11 LYS 33 HB2 0.00 -0.04 0.19 -0.04 1.87 1.98 1dgzA11 LYS 33 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 1dgzA11 LYS 33 HG2 0.01 -0.01 0.26 -0.04 1.46 1.67 1dgzA11 LYS 33 HG3 0.03 0.00 0.17 -0.04 1.46 1.63 1dgzA11 LYS 33 HD2 0.01 -0.03 0.10 -0.04 1.69 1.72 1dgzA11 LYS 33 HD3 0.00 -0.01 0.15 -0.04 1.68 1.78 1dgzA11 LYS 33 HE2 -0.00 -0.01 0.08 -0.04 2.99 3.02 1dgzA11 LYS 33 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.95 1dgzA11 GLN 34 H 0.05 0.50 0.22 -0.55 8.47 8.71 1dgzA11 GLN 34 HA 0.03 0.20 0.80 -0.75 4.36 4.64 1dgzA11 GLN 34 HB2 0.04 -0.06 -0.11 -0.04 2.15 1.97 1dgzA11 GLN 34 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 1dgzA11 GLN 34 HG2 0.04 0.00 -0.69 -0.04 2.40 1.72 1dgzA11 GLN 34 HG3 0.04 0.09 -0.20 -0.04 2.39 2.28 1dgzA11 GLN 34 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1dgzA11 GLN 34 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1dgzA11 ARG 35 H 0.05 0.20 0.05 -0.55 8.46 8.21 1dgzA11 ARG 35 HA 0.16 -0.06 0.60 -0.75 4.34 4.28 1dgzA11 ARG 35 HB2 0.25 0.09 0.10 -0.04 1.90 2.29 1dgzA11 ARG 35 HB3 0.04 0.05 -0.31 -0.04 1.80 1.54 1dgzA11 ARG 35 HG2 0.00 -0.03 -0.11 -0.04 1.67 1.49 1dgzA11 ARG 35 HG3 0.04 -0.08 0.06 -0.04 1.67 1.65 1dgzA11 ARG 35 HD2 0.06 0.16 -0.24 -0.04 3.22 3.16 1dgzA11 ARG 35 HD3 0.15 0.22 -0.28 -0.04 3.22 3.27 1dgzA11 GLN 36 H 0.10 0.31 0.08 -0.55 8.47 8.42 1dgzA11 GLN 36 HA 0.04 -0.13 0.36 -0.75 4.36 3.87 1dgzA11 GLN 36 HB2 0.02 -0.03 0.11 -0.04 2.15 2.21 1dgzA11 GLN 36 HB3 0.02 -0.14 0.31 -0.04 2.02 2.16 1dgzA11 GLN 36 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 1dgzA11 GLN 36 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1dgzA11 GLN 36 HE21 0.00 0.19 0.12 -0.04 6.97 7.25 1dgzA11 GLN 36 HE22 -0.00 -0.02 0.07 -0.04 7.69 7.69 1dgzA11 GLY 37 H 0.03 -0.03 0.10 -0.55 8.43 7.99 1dgzA11 GLY 37 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 1dgzA11 GLY 37 HA3 0.04 0.20 0.51 -0.51 4.01 4.25