============================================================================= 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 29.965 -7.011 14.360 -99.200 -91.000 TYR 24 0.840 32.067 -4.737 5.394 -99.200 -91.000 HIS 32 0.900 34.562 1.558 -8.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA15 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.90 1dgzA15 MET 1 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 1dgzA15 MET 1 HB3 0.02 -0.05 -0.05 -0.04 2.03 1.90 1dgzA15 MET 1 HG2 0.00 -0.05 0.01 -0.04 2.63 2.55 1dgzA15 MET 1 HG3 0.01 0.02 -0.04 -0.04 2.56 2.50 1dgzA15 MET 1 HE3 0.04 0.02 -0.17 -0.04 2.10 1.95 1dgzA15 LYS 2 H 0.00 0.15 0.01 -0.55 8.42 8.03 1dgzA15 LYS 2 HA 0.01 0.09 0.70 -0.75 4.32 4.36 1dgzA15 LYS 2 HB2 0.00 0.00 0.02 -0.04 1.87 1.86 1dgzA15 LYS 2 HB3 0.00 0.13 -0.20 -0.04 1.79 1.69 1dgzA15 LYS 2 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1dgzA15 LYS 2 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1dgzA15 LYS 2 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1dgzA15 LYS 2 HD3 0.00 0.04 -0.09 -0.04 1.68 1.60 1dgzA15 LYS 2 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1dgzA15 LYS 2 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1dgzA15 VAL 3 H 0.01 0.15 0.11 -0.55 8.24 7.95 1dgzA15 VAL 3 HA -0.00 0.19 0.88 -0.75 4.13 4.45 1dgzA15 VAL 3 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 1dgzA15 VAL 3 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1dgzA15 VAL 3 HG23 -0.01 0.03 0.12 -0.04 0.95 1.05 1dgzA15 ARG 4 H -0.00 0.13 0.12 -0.55 8.46 8.16 1dgzA15 ARG 4 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1dgzA15 ARG 4 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 1dgzA15 ARG 4 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 1dgzA15 ARG 4 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.61 1dgzA15 ARG 4 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 1dgzA15 ARG 4 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 1dgzA15 ARG 4 HD3 -0.00 0.01 0.00 -0.04 3.22 3.18 1dgzA15 ALA 5 H 0.00 0.16 0.12 -0.55 8.40 8.14 1dgzA15 ALA 5 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1dgzA15 ALA 5 HB3 0.00 0.02 0.19 -0.04 1.41 1.58 1dgzA15 SER 6 H -0.00 0.66 -0.31 -0.55 8.46 8.26 1dgzA15 SER 6 HA -0.01 0.09 0.54 -0.75 4.49 4.35 1dgzA15 SER 6 HB2 -0.01 -0.08 -0.24 -0.04 3.95 3.58 1dgzA15 SER 6 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1dgzA15 VAL 7 H 0.00 0.13 0.01 -0.55 8.24 7.83 1dgzA15 VAL 7 HA -0.01 0.12 0.37 -0.75 4.13 3.86 1dgzA15 VAL 7 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 1dgzA15 VAL 7 HG13 0.02 -0.00 -0.27 -0.04 0.97 0.68 1dgzA15 VAL 7 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.63 1dgzA15 LYS 8 H -0.01 -0.09 -0.39 -0.55 8.42 7.38 1dgzA15 LYS 8 HA -0.01 -0.08 0.27 -0.75 4.32 3.75 1dgzA15 LYS 8 HB2 -0.02 0.11 -0.04 -0.04 1.87 1.88 1dgzA15 LYS 8 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1dgzA15 LYS 8 HG2 -0.02 -0.16 -0.13 -0.04 1.46 1.12 1dgzA15 LYS 8 HG3 -0.03 0.14 -0.23 -0.04 1.46 1.29 1dgzA15 LYS 8 HD2 -0.03 0.10 -0.07 -0.04 1.69 1.64 1dgzA15 LYS 8 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1dgzA15 LYS 8 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 1dgzA15 LYS 8 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1dgzA15 ARG 9 H -0.01 -0.02 0.09 -0.55 8.46 7.96 1dgzA15 ARG 9 HA -0.04 0.04 0.31 -0.75 4.34 3.90 1dgzA15 ARG 9 HB2 -0.02 -0.01 -0.02 -0.04 1.90 1.80 1dgzA15 ARG 9 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 1dgzA15 ARG 9 HG2 0.01 -0.02 -0.50 -0.04 1.67 1.12 1dgzA15 ARG 9 HG3 0.00 -0.06 0.00 -0.04 1.67 1.58 1dgzA15 ARG 9 HD2 0.00 0.02 0.02 -0.04 3.22 3.23 1dgzA15 ARG 9 HD3 0.01 -0.05 0.10 -0.04 3.22 3.23 1dgzA15 ILE 10 H -0.19 -0.05 0.17 -0.55 8.25 7.64 1dgzA15 ILE 10 HA -0.18 0.25 0.84 -0.75 4.18 4.35 1dgzA15 ILE 10 HB -1.50 -0.16 0.15 -0.04 1.89 0.34 1dgzA15 ILE 10 HG12 -0.21 0.05 -0.10 -0.04 1.49 1.19 1dgzA15 ILE 10 HG13 -0.26 0.12 -0.21 -0.04 1.21 0.82 1dgzA15 ILE 10 HG23 -0.33 -0.01 -0.12 -0.04 0.93 0.44 1dgzA15 ILE 10 HD13 -0.22 -0.02 -0.06 -0.04 0.88 0.54 1dgzA15 CYS 11 H -0.10 -0.03 0.19 -0.55 8.50 8.01 1dgzA15 CYS 11 HA 0.02 0.32 0.88 -0.75 4.58 5.04 1dgzA15 CYS 11 HB2 0.10 0.03 0.13 -0.04 2.97 3.18 1dgzA15 CYS 11 HB3 0.28 0.06 0.01 -0.04 2.97 3.27 1dgzA15 ASP 12 H 0.03 0.18 0.11 -0.55 8.40 8.17 1dgzA15 ASP 12 HA 0.02 0.15 0.37 -0.75 4.63 4.41 1dgzA15 ASP 12 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1dgzA15 ASP 12 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 1dgzA15 LYS 13 H 0.05 0.24 -0.79 -0.55 8.42 7.36 1dgzA15 LYS 13 HA 0.03 0.23 0.80 -0.75 4.32 4.62 1dgzA15 LYS 13 HB2 0.06 -0.11 -0.08 -0.04 1.87 1.70 1dgzA15 LYS 13 HB3 0.04 -0.15 0.07 -0.04 1.79 1.71 1dgzA15 LYS 13 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1dgzA15 LYS 13 HG3 0.02 0.32 -0.07 -0.04 1.46 1.69 1dgzA15 LYS 13 HD2 0.03 0.07 -0.32 -0.04 1.69 1.43 1dgzA15 LYS 13 HD3 0.05 -0.12 -0.25 -0.04 1.68 1.32 1dgzA15 LYS 13 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.86 1dgzA15 LYS 13 HE3 0.01 0.06 -0.05 -0.04 2.99 2.98 1dgzA15 CYS 14 H 0.06 0.05 0.17 -0.55 8.50 8.23 1dgzA15 CYS 14 HA 0.06 0.36 0.65 -0.75 4.58 4.89 1dgzA15 CYS 14 HB2 0.02 0.05 -0.01 -0.04 2.97 2.99 1dgzA15 CYS 14 HB3 0.09 0.10 -0.06 -0.04 2.97 3.06 1dgzA15 LYS 15 H 0.04 0.43 0.39 -0.55 8.42 8.73 1dgzA15 LYS 15 HA 0.02 0.14 0.88 -0.75 4.32 4.62 1dgzA15 LYS 15 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1dgzA15 LYS 15 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 1dgzA15 LYS 15 HG2 0.02 0.07 -0.63 -0.04 1.46 0.88 1dgzA15 LYS 15 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 1dgzA15 LYS 15 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1dgzA15 LYS 15 HD3 0.02 -0.01 0.05 -0.04 1.68 1.69 1dgzA15 LYS 15 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1dgzA15 LYS 15 HE3 0.01 0.06 -0.13 -0.04 2.99 2.89 1dgzA15 VAL 16 H 0.02 0.14 0.15 -0.55 8.24 8.01 1dgzA15 VAL 16 HA 0.06 0.43 0.99 -0.75 4.13 4.85 1dgzA15 VAL 16 HB 0.02 -0.06 0.21 -0.04 2.12 2.25 1dgzA15 VAL 16 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 1dgzA15 VAL 16 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.79 1dgzA15 ILE 17 H 0.11 0.22 0.03 -0.55 8.25 8.06 1dgzA15 ILE 17 HA 0.01 0.18 0.70 -0.75 4.18 4.32 1dgzA15 ILE 17 HB -0.03 -0.00 -0.07 -0.04 1.89 1.75 1dgzA15 ILE 17 HG12 0.17 -0.05 -0.13 -0.04 1.49 1.45 1dgzA15 ILE 17 HG13 0.13 0.03 -0.08 -0.04 1.21 1.25 1dgzA15 ILE 17 HG23 -0.02 0.00 0.03 -0.04 0.93 0.90 1dgzA15 ILE 17 HD13 0.05 0.07 -0.39 -0.04 0.88 0.56 1dgzA15 ARG 18 H -0.08 0.19 0.15 -0.55 8.46 8.17 1dgzA15 ARG 18 HA -0.03 0.23 1.06 -0.75 4.34 4.84 1dgzA15 ARG 18 HB2 -0.06 -0.05 0.14 -0.04 1.90 1.89 1dgzA15 ARG 18 HB3 -0.05 0.08 0.05 -0.04 1.80 1.84 1dgzA15 ARG 18 HG2 -0.01 0.14 -0.28 -0.04 1.67 1.48 1dgzA15 ARG 18 HG3 -0.02 -0.05 -0.22 -0.04 1.67 1.34 1dgzA15 ARG 18 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1dgzA15 ARG 18 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.15 1dgzA15 ARG 19 H -0.08 0.89 0.13 -0.55 8.46 8.85 1dgzA15 ARG 19 HA -0.20 0.19 0.81 -0.75 4.34 4.38 1dgzA15 ARG 19 HB2 -0.73 -0.02 -0.28 -0.04 1.90 0.83 1dgzA15 ARG 19 HB3 -0.02 0.03 -0.13 -0.04 1.80 1.64 1dgzA15 ARG 19 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.65 1dgzA15 ARG 19 HG3 0.02 -0.13 0.14 -0.04 1.67 1.66 1dgzA15 ARG 19 HD2 -0.40 0.08 -0.06 -0.04 3.22 2.80 1dgzA15 ARG 19 HD3 -1.21 -0.00 -0.12 -0.04 3.22 1.85 1dgzA15 HIS 20 H 0.15 0.15 0.09 -0.55 8.41 8.25 1dgzA15 HIS 20 HA -0.02 0.04 0.36 -0.75 4.63 4.26 1dgzA15 HIS 20 HB2 0.01 -0.01 0.19 -0.04 3.26 3.42 1dgzA15 HIS 20 HB3 0.00 0.06 0.13 -0.04 3.20 3.35 1dgzA15 HIS 20 HD2 -0.03 -0.03 0.08 -0.04 6.97 6.95 1dgzA15 HIS 20 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1dgzA15 GLY 21 H -0.03 0.22 0.40 -0.55 8.43 8.48 1dgzA15 GLY 21 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1dgzA15 GLY 21 HA3 0.03 0.01 0.39 -0.51 4.01 3.94 1dgzA15 ARG 22 H 0.05 -0.04 -1.56 -0.55 8.46 6.35 1dgzA15 ARG 22 HA 0.07 0.14 0.77 -0.75 4.34 4.57 1dgzA15 ARG 22 HB2 0.13 -0.15 -0.20 -0.04 1.90 1.65 1dgzA15 ARG 22 HB3 0.19 0.13 -0.01 -0.04 1.80 2.07 1dgzA15 ARG 22 HG2 0.09 -0.02 0.02 -0.04 1.67 1.72 1dgzA15 ARG 22 HG3 0.07 0.02 -0.16 -0.04 1.67 1.55 1dgzA15 ARG 22 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.18 1dgzA15 ARG 22 HD3 0.10 0.23 -0.01 -0.04 3.22 3.50 1dgzA15 VAL 23 H 0.12 0.92 0.25 -0.55 8.24 8.98 1dgzA15 VAL 23 HA 0.08 0.19 1.03 -0.75 4.13 4.68 1dgzA15 VAL 23 HB 0.07 -0.20 0.08 -0.04 2.12 2.03 1dgzA15 VAL 23 HG13 0.05 0.02 0.07 -0.04 0.97 1.06 1dgzA15 VAL 23 HG23 0.04 0.03 -0.26 -0.04 0.95 0.72 1dgzA15 TYR 24 H 0.19 0.69 0.19 -0.55 8.29 8.80 1dgzA15 TYR 24 HA 0.01 0.22 1.04 -0.75 4.56 5.08 1dgzA15 TYR 24 HB2 0.01 -0.13 -0.06 -0.04 3.06 2.84 1dgzA15 TYR 24 HB3 0.01 0.03 0.03 -0.04 2.98 3.02 1dgzA15 TYR 24 HD2 0.02 0.03 -0.59 -0.04 7.15 6.56 1dgzA15 TYR 24 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 1dgzA15 VAL 25 H 0.02 0.39 0.27 -0.55 8.24 8.36 1dgzA15 VAL 25 HA 0.06 0.29 0.82 -0.75 4.13 4.54 1dgzA15 VAL 25 HB 0.00 -0.14 0.09 -0.04 2.12 2.04 1dgzA15 VAL 25 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1dgzA15 VAL 25 HG23 0.03 0.00 -0.38 -0.04 0.95 0.56 1dgzA15 ILE 26 H 0.06 0.39 0.35 -0.55 8.25 8.51 1dgzA15 ILE 26 HA 0.03 0.20 0.92 -0.75 4.18 4.58 1dgzA15 ILE 26 HB 0.04 0.01 0.02 -0.04 1.89 1.92 1dgzA15 ILE 26 HG12 0.09 -0.03 0.02 -0.04 1.49 1.53 1dgzA15 ILE 26 HG13 0.05 -0.02 0.14 -0.04 1.21 1.34 1dgzA15 ILE 26 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 1dgzA15 ILE 26 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 1dgzA15 CYS 27 H 0.03 0.33 0.09 -0.55 8.50 8.41 1dgzA15 CYS 27 HA 0.03 0.18 0.44 -0.75 4.58 4.48 1dgzA15 CYS 27 HB2 0.07 0.10 -0.82 -0.04 2.97 2.28 1dgzA15 CYS 27 HB3 0.09 -0.03 -0.61 -0.04 2.97 2.38 1dgzA15 GLU 28 H 0.02 0.18 0.06 -0.55 8.60 8.31 1dgzA15 GLU 28 HA -0.01 0.07 0.32 -0.75 4.29 3.91 1dgzA15 GLU 28 HB2 0.00 0.04 0.13 -0.04 2.09 2.23 1dgzA15 GLU 28 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 1dgzA15 GLU 28 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1dgzA15 GLU 28 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.22 1dgzA15 ASN 29 H -0.05 -0.06 -0.38 -0.55 8.53 7.49 1dgzA15 ASN 29 HA -0.16 0.13 0.48 -0.75 4.76 4.45 1dgzA15 ASN 29 HB2 -0.23 -0.04 0.05 -0.04 2.88 2.62 1dgzA15 ASN 29 HB3 -0.93 -0.06 0.02 -0.04 2.79 1.78 1dgzA15 ASN 29 HD21 -0.12 -0.03 -0.02 -0.04 7.03 6.82 1dgzA15 ASN 29 HD22 -0.13 0.05 -0.02 -0.04 7.74 7.60 1dgzA15 PRO 30 HA -0.05 0.16 0.45 -0.51 4.44 4.50 1dgzA15 PRO 30 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 1dgzA15 PRO 30 HB3 -0.04 0.07 0.15 -0.04 2.02 2.17 1dgzA15 PRO 30 HG2 -0.07 -0.01 0.11 -0.04 2.03 2.02 1dgzA15 PRO 30 HG3 -0.05 0.07 0.12 -0.04 2.03 2.13 1dgzA15 PRO 30 HD2 -0.12 -0.00 0.28 -0.04 3.68 3.79 1dgzA15 PRO 30 HD3 -0.07 0.36 0.36 -0.04 3.65 4.26 1dgzA15 LYS 31 H -0.18 0.10 -0.21 -0.55 8.42 7.57 1dgzA15 LYS 31 HA 0.01 0.12 0.39 -0.75 4.32 4.08 1dgzA15 LYS 31 HB2 -0.17 -0.07 0.01 -0.04 1.87 1.59 1dgzA15 LYS 31 HB3 0.10 0.05 0.03 -0.04 1.79 1.92 1dgzA15 LYS 31 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1dgzA15 LYS 31 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 1dgzA15 LYS 31 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.54 1dgzA15 LYS 31 HD3 -0.10 -0.06 0.06 -0.04 1.68 1.53 1dgzA15 LYS 31 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1dgzA15 LYS 31 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1dgzA15 HIS 32 H -0.08 0.25 -0.85 -0.55 8.41 7.19 1dgzA15 HIS 32 HA -0.01 0.21 0.67 -0.75 4.63 4.75 1dgzA15 HIS 32 HB2 -0.00 0.17 -0.04 -0.04 3.26 3.35 1dgzA15 HIS 32 HB3 -0.00 -0.08 0.08 -0.04 3.20 3.15 1dgzA15 HIS 32 HD2 0.00 -0.13 0.03 -0.04 6.97 6.83 1dgzA15 HIS 32 HE1 -0.00 0.06 -0.11 -0.04 7.75 7.66 1dgzA15 LYS 33 H 0.04 0.36 -0.28 -0.55 8.42 7.98 1dgzA15 LYS 33 HA 0.01 0.26 0.77 -0.75 4.32 4.60 1dgzA15 LYS 33 HB2 -0.03 -0.03 0.20 -0.04 1.87 1.97 1dgzA15 LYS 33 HB3 -0.01 -0.07 0.21 -0.04 1.79 1.88 1dgzA15 LYS 33 HG2 -0.01 0.02 0.25 -0.04 1.46 1.67 1dgzA15 LYS 33 HG3 0.00 -0.01 0.17 -0.04 1.46 1.58 1dgzA15 LYS 33 HD2 -0.02 -0.03 0.16 -0.04 1.69 1.76 1dgzA15 LYS 33 HD3 -0.04 -0.02 0.13 -0.04 1.68 1.71 1dgzA15 LYS 33 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1dgzA15 LYS 33 HE3 -0.02 -0.03 0.08 -0.04 2.99 2.98 1dgzA15 GLN 34 H -0.00 0.48 0.27 -0.55 8.47 8.68 1dgzA15 GLN 34 HA -0.05 0.17 0.85 -0.75 4.36 4.57 1dgzA15 GLN 34 HB2 -0.01 0.01 -0.08 -0.04 2.15 2.03 1dgzA15 GLN 34 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 1dgzA15 GLN 34 HG2 0.02 -0.07 -0.89 -0.04 2.40 1.42 1dgzA15 GLN 34 HG3 0.02 0.13 -0.21 -0.04 2.39 2.29 1dgzA15 GLN 34 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1dgzA15 GLN 34 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1dgzA15 ARG 35 H -0.05 0.18 0.07 -0.55 8.46 8.10 1dgzA15 ARG 35 HA -0.01 -0.03 0.58 -0.75 4.34 4.13 1dgzA15 ARG 35 HB2 -0.27 0.13 0.12 -0.04 1.90 1.84 1dgzA15 ARG 35 HB3 -0.47 0.05 -0.27 -0.04 1.80 1.08 1dgzA15 ARG 35 HG2 -0.22 -0.01 -0.10 -0.04 1.67 1.31 1dgzA15 ARG 35 HG3 -0.10 -0.08 0.11 -0.04 1.67 1.56 1dgzA15 ARG 35 HD2 -0.01 -0.10 -0.18 -0.04 3.22 2.89 1dgzA15 ARG 35 HD3 0.02 0.17 -0.26 -0.04 3.22 3.11 1dgzA15 GLN 36 H 0.07 0.16 0.00 -0.55 8.47 8.16 1dgzA15 GLN 36 HA 0.02 0.09 0.60 -0.75 4.36 4.32 1dgzA15 GLN 36 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 1dgzA15 GLN 36 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 1dgzA15 GLN 36 HG2 0.02 0.12 0.03 -0.04 2.40 2.53 1dgzA15 GLN 36 HG3 0.01 0.02 0.05 -0.04 2.39 2.44 1dgzA15 GLN 36 HE21 0.02 0.05 -0.06 -0.04 6.97 6.94 1dgzA15 GLN 36 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1dgzA15 GLY 37 H 0.03 0.20 0.06 -0.55 8.43 8.17 1dgzA15 GLY 37 HA2 0.05 0.16 0.39 -0.51 4.01 4.09 1dgzA15 GLY 37 HA3 0.04 0.10 0.11 -0.51 4.01 3.75