============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 33 0.900 142.772 -63.668 -55.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbi41 MET 1 HA 0.01 0.16 0.28 -0.75 4.52 4.22 2qbi41 MET 1 HB2 0.01 -0.10 0.06 -0.04 2.15 2.08 2qbi41 MET 1 HB3 0.01 -0.13 0.08 -0.04 2.03 1.95 2qbi41 MET 1 HG2 0.01 0.19 -0.43 -0.04 2.63 2.36 2qbi41 MET 1 HG3 0.01 0.06 -0.09 -0.04 2.56 2.50 2qbi41 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 2qbi41 LYS 2 H 0.02 0.14 0.02 -0.55 8.42 8.04 2qbi41 LYS 2 HA 0.01 -0.05 0.38 -0.75 4.32 3.90 2qbi41 LYS 2 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2qbi41 LYS 2 HB3 0.02 0.10 -0.01 -0.04 1.79 1.85 2qbi41 LYS 2 HG2 0.01 -0.00 -0.47 -0.04 1.46 0.95 2qbi41 LYS 2 HG3 0.01 -0.13 -0.00 -0.04 1.46 1.30 2qbi41 LYS 2 HD2 0.01 0.11 -0.07 -0.04 1.69 1.70 2qbi41 LYS 2 HD3 0.00 0.01 -0.12 -0.04 1.68 1.53 2qbi41 LYS 2 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2qbi41 LYS 2 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2qbi41 VAL 3 H 0.01 -0.03 0.18 -0.55 8.24 7.85 2qbi41 VAL 3 HA 0.01 0.14 0.95 -0.75 4.13 4.47 2qbi41 VAL 3 HB 0.00 0.08 0.01 -0.04 2.12 2.18 2qbi41 VAL 3 HG13 0.00 0.03 -0.02 -0.04 0.97 0.93 2qbi41 VAL 3 HG23 0.00 -0.08 0.14 -0.04 0.95 0.98 2qbi41 ARG 4 H 0.00 -0.03 0.13 -0.55 8.46 8.01 2qbi41 ARG 4 HA 0.00 -0.00 0.32 -0.75 4.34 3.91 2qbi41 ARG 4 HB2 0.00 0.18 -0.45 -0.04 1.90 1.59 2qbi41 ARG 4 HB3 -0.00 -0.41 0.12 -0.04 1.80 1.47 2qbi41 ARG 4 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 2qbi41 ARG 4 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 2qbi41 ARG 4 HD2 -0.00 -0.09 -0.01 -0.04 3.22 3.08 2qbi41 ARG 4 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2qbi41 ALA 5 H -0.00 -0.05 0.19 -0.55 8.40 8.00 2qbi41 ALA 5 HA 0.00 0.24 0.80 -0.75 4.34 4.62 2qbi41 ALA 5 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 2qbi41 SER 6 H -0.00 -0.10 0.06 -0.55 8.46 7.87 2qbi41 SER 6 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2qbi41 SER 6 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 2qbi41 SER 6 HB3 -0.01 0.07 0.17 -0.04 3.93 4.12 2qbi41 VAL 7 H -0.00 0.26 -0.22 -0.55 8.24 7.72 2qbi41 VAL 7 HA -0.00 -0.03 0.27 -0.75 4.13 3.62 2qbi41 VAL 7 HB 0.00 0.43 0.02 -0.04 2.12 2.53 2qbi41 VAL 7 HG13 0.00 -0.14 -0.04 -0.04 0.97 0.76 2qbi41 VAL 7 HG23 0.00 -0.04 -0.30 -0.04 0.95 0.57 2qbi41 LYS 8 H -0.00 0.01 -0.14 -0.55 8.42 7.73 2qbi41 LYS 8 HA -0.01 -0.11 0.32 -0.75 4.32 3.77 2qbi41 LYS 8 HB2 -0.01 -0.11 -0.08 -0.04 1.87 1.62 2qbi41 LYS 8 HB3 -0.01 0.34 -0.34 -0.04 1.79 1.73 2qbi41 LYS 8 HG2 -0.03 0.45 -0.21 -0.04 1.46 1.63 2qbi41 LYS 8 HG3 -0.02 -0.20 0.01 -0.04 1.46 1.21 2qbi41 LYS 8 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.52 2qbi41 LYS 8 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.52 2qbi41 LYS 8 HE2 -0.02 0.15 -0.00 -0.04 2.99 3.08 2qbi41 LYS 8 HE3 -0.03 0.05 0.01 -0.04 2.99 2.97 2qbi41 LYS 9 H -0.01 0.03 0.04 -0.55 8.42 7.92 2qbi41 LYS 9 HA -0.01 -0.02 0.25 -0.75 4.32 3.78 2qbi41 LYS 9 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.80 2qbi41 LYS 9 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 2qbi41 LYS 9 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.45 2qbi41 LYS 9 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 2qbi41 LYS 9 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 2qbi41 LYS 9 HD3 -0.03 -0.05 -0.16 -0.04 1.68 1.41 2qbi41 LYS 9 HE2 -0.04 0.03 -0.36 -0.04 2.99 2.58 2qbi41 LYS 9 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2qbi41 LEU 10 H -0.07 -0.01 -0.01 -0.55 8.37 7.74 2qbi41 LEU 10 HA -0.13 0.22 0.71 -0.75 4.35 4.39 2qbi41 LEU 10 HB2 -0.52 -0.21 0.07 -0.04 1.64 0.94 2qbi41 LEU 10 HB3 -0.60 -0.04 0.02 -0.04 1.64 0.97 2qbi41 LEU 10 HG -0.12 0.17 -0.29 -0.04 1.64 1.36 2qbi41 LEU 10 HD13 -0.18 -0.05 -0.04 -0.04 0.93 0.62 2qbi41 LEU 10 HD23 -0.10 0.07 0.12 -0.04 0.89 0.94 2qbi41 CYS 11 H -0.26 0.01 0.06 -0.55 8.50 7.76 2qbi41 CYS 11 HA -0.03 0.24 0.59 -0.75 4.58 4.62 2qbi41 CYS 11 HB2 0.10 0.01 0.22 -0.04 2.97 3.26 2qbi41 CYS 11 HB3 0.21 0.08 0.10 -0.04 2.97 3.33 2qbi41 ARG 12 H 0.05 0.08 0.18 -0.55 8.46 8.21 2qbi41 ARG 12 HA 0.01 0.31 0.83 -0.75 4.34 4.73 2qbi41 ARG 12 HB2 0.01 0.07 0.11 -0.04 1.90 2.06 2qbi41 ARG 12 HB3 0.02 0.02 0.08 -0.04 1.80 1.87 2qbi41 ARG 12 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 2qbi41 ARG 12 HG3 0.02 0.02 -0.28 -0.04 1.67 1.40 2qbi41 ARG 12 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2qbi41 ARG 12 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2qbi41 ASN 13 H 0.07 -0.04 0.03 -0.55 8.53 8.04 2qbi41 ASN 13 HA 0.03 0.26 0.58 -0.75 4.76 4.88 2qbi41 ASN 13 HB2 0.05 -0.10 0.10 -0.04 2.88 2.89 2qbi41 ASN 13 HB3 0.02 -0.23 0.24 -0.04 2.79 2.78 2qbi41 ASN 13 HD21 0.02 0.08 -0.09 -0.04 7.03 6.99 2qbi41 ASN 13 HD22 0.02 0.10 -0.34 -0.04 7.74 7.48 2qbi41 CYS 14 H 0.04 0.22 -0.91 -0.55 8.50 7.30 2qbi41 CYS 14 HA 0.05 0.39 0.85 -0.75 4.58 5.12 2qbi41 CYS 14 HB2 0.01 0.16 0.00 -0.04 2.97 3.10 2qbi41 CYS 14 HB3 0.02 0.05 -0.06 -0.04 2.97 2.94 2qbi41 LYS 15 H 0.02 0.16 0.23 -0.55 8.42 8.28 2qbi41 LYS 15 HA 0.01 0.26 0.92 -0.75 4.32 4.76 2qbi41 LYS 15 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 2qbi41 LYS 15 HB3 0.01 -0.13 0.10 -0.04 1.79 1.73 2qbi41 LYS 15 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 2qbi41 LYS 15 HG3 0.01 0.14 -0.49 -0.04 1.46 1.08 2qbi41 LYS 15 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 2qbi41 LYS 15 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2qbi41 LYS 15 HE2 0.00 0.12 -0.09 -0.04 2.99 2.99 2qbi41 LYS 15 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2qbi41 ILE 16 H 0.01 -0.17 0.12 -0.55 8.25 7.67 2qbi41 ILE 16 HA 0.01 0.26 0.56 -0.75 4.18 4.26 2qbi41 ILE 16 HB 0.00 0.33 0.76 -0.04 1.89 2.94 2qbi41 ILE 16 HG12 0.00 0.03 -0.12 -0.04 1.49 1.36 2qbi41 ILE 16 HG13 0.01 -0.21 -0.67 -0.04 1.21 0.30 2qbi41 ILE 16 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 2qbi41 ILE 16 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 2qbi41 VAL 17 H 0.01 0.02 -0.11 -0.55 8.24 7.60 2qbi41 VAL 17 HA 0.00 0.20 0.56 -0.75 4.13 4.14 2qbi41 VAL 17 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 2qbi41 VAL 17 HG13 0.00 -0.11 0.07 -0.04 0.97 0.89 2qbi41 VAL 17 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2qbi41 LYS 18 H 0.00 0.03 0.08 -0.55 8.42 7.98 2qbi41 LYS 18 HA 0.00 0.25 0.14 -0.75 4.32 3.96 2qbi41 LYS 18 HB2 0.00 0.24 -0.39 -0.04 1.87 1.68 2qbi41 LYS 18 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.70 2qbi41 LYS 18 HG2 0.00 -0.13 -0.04 -0.04 1.46 1.25 2qbi41 LYS 18 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 2qbi41 LYS 18 HD2 0.00 0.07 -0.06 -0.04 1.69 1.66 2qbi41 LYS 18 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2qbi41 LYS 18 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2qbi41 LYS 18 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2qbi41 ARG 19 H 0.00 0.14 0.16 -0.55 8.46 8.21 2qbi41 ARG 19 HA 0.00 0.12 0.56 -0.75 4.34 4.27 2qbi41 ARG 19 HB2 0.00 0.07 0.05 -0.04 1.90 1.98 2qbi41 ARG 19 HB3 0.00 0.05 0.10 -0.04 1.80 1.92 2qbi41 ARG 19 HG2 0.00 0.06 0.05 -0.04 1.67 1.74 2qbi41 ARG 19 HG3 0.00 -0.24 0.16 -0.04 1.67 1.55 2qbi41 ARG 19 HD2 0.00 0.04 0.02 -0.04 3.22 3.25 2qbi41 ARG 19 HD3 0.00 0.06 0.02 -0.04 3.22 3.25 2qbi41 ASP 20 H 0.00 0.18 0.17 -0.55 8.40 8.20 2qbi41 ASP 20 HA 0.00 0.04 0.35 -0.75 4.63 4.27 2qbi41 ASP 20 HB2 0.00 0.20 -0.19 -0.04 2.71 2.68 2qbi41 ASP 20 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2qbi41 GLY 21 H 0.00 0.03 -1.48 -0.55 8.43 6.44 2qbi41 GLY 21 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 2qbi41 GLY 21 HA3 0.00 0.13 0.66 -0.51 4.01 4.29 2qbi41 VAL 22 H 0.00 0.38 -0.28 -0.55 8.24 7.79 2qbi41 VAL 22 HA 0.00 0.16 0.90 -0.75 4.13 4.43 2qbi41 VAL 22 HB 0.00 -0.03 0.06 -0.04 2.12 2.12 2qbi41 VAL 22 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2qbi41 VAL 22 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 2qbi41 ILE 23 H 0.00 0.15 0.02 -0.55 8.25 7.87 2qbi41 ILE 23 HA 0.00 0.22 0.40 -0.75 4.18 4.05 2qbi41 ILE 23 HB 0.00 -0.23 0.21 -0.04 1.89 1.83 2qbi41 ILE 23 HG12 0.00 0.07 0.03 -0.04 1.49 1.55 2qbi41 ILE 23 HG13 0.00 -0.04 0.06 -0.04 1.21 1.20 2qbi41 ILE 23 HG23 0.00 0.04 -0.07 -0.04 0.93 0.87 2qbi41 ILE 23 HD13 0.00 0.00 0.04 -0.04 0.88 0.89 2qbi41 ARG 24 H 0.00 0.16 0.10 -0.55 8.46 8.17 2qbi41 ARG 24 HA 0.01 0.37 0.50 -0.75 4.34 4.46 2qbi41 ARG 24 HB2 0.01 -0.22 -0.06 -0.04 1.90 1.58 2qbi41 ARG 24 HB3 0.01 0.08 0.03 -0.04 1.80 1.88 2qbi41 ARG 24 HG2 0.01 0.03 -0.12 -0.04 1.67 1.54 2qbi41 ARG 24 HG3 0.00 0.07 -0.42 -0.04 1.67 1.27 2qbi41 ARG 24 HD2 0.00 -0.19 0.03 -0.04 3.22 3.02 2qbi41 ARG 24 HD3 0.01 0.00 -0.02 -0.04 3.22 3.16 2qbi41 VAL 25 H 0.01 0.46 0.03 -0.55 8.24 8.20 2qbi41 VAL 25 HA 0.01 -0.04 0.80 -0.75 4.13 4.14 2qbi41 VAL 25 HB 0.02 0.08 -0.09 -0.04 2.12 2.08 2qbi41 VAL 25 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 2qbi41 VAL 25 HG23 0.01 0.07 -0.47 -0.04 0.95 0.52 2qbi41 ILE 26 H 0.02 0.00 0.19 -0.55 8.25 7.92 2qbi41 ILE 26 HA 0.03 0.27 0.92 -0.75 4.18 4.64 2qbi41 ILE 26 HB 0.01 -0.07 0.05 -0.04 1.89 1.84 2qbi41 ILE 26 HG12 0.01 -0.22 -0.40 -0.04 1.49 0.84 2qbi41 ILE 26 HG13 0.01 0.01 -0.10 -0.04 1.21 1.10 2qbi41 ILE 26 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 2qbi41 ILE 26 HD13 0.01 0.17 -0.07 -0.04 0.88 0.94 2qbi41 CYS 27 H 0.02 0.28 0.10 -0.55 8.50 8.36 2qbi41 CYS 27 HA 0.05 0.67 1.03 -0.75 4.58 5.58 2qbi41 CYS 27 HB2 0.24 0.00 -0.16 -0.04 2.97 3.01 2qbi41 CYS 27 HB3 -0.04 0.28 0.15 -0.04 2.97 3.33 2qbi41 SER 28 H 0.01 0.36 0.17 -0.55 8.46 8.46 2qbi41 SER 28 HA -0.02 0.16 0.51 -0.75 4.49 4.39 2qbi41 SER 28 HB2 -0.00 0.03 0.19 -0.04 3.95 4.12 2qbi41 SER 28 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2qbi41 ALA 29 H -0.06 -0.08 -0.80 -0.55 8.40 6.91 2qbi41 ALA 29 HA -0.04 0.26 0.90 -0.75 4.34 4.70 2qbi41 ALA 29 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 2qbi41 GLU 30 H -0.33 0.00 0.05 -0.55 8.60 7.78 2qbi41 GLU 30 HA -0.18 0.34 1.01 -0.75 4.29 4.70 2qbi41 GLU 30 HB2 -1.21 -0.08 0.09 -0.04 2.09 0.85 2qbi41 GLU 30 HB3 -0.46 -0.06 -0.02 -0.04 1.99 1.41 2qbi41 GLU 30 HG2 -0.12 0.03 -0.23 -0.04 2.34 1.98 2qbi41 GLU 30 HG3 -0.04 0.01 -0.04 -0.04 2.34 2.23 2qbi41 PRO 31 HA -0.05 0.11 0.56 -0.51 4.44 4.55 2qbi41 PRO 31 HB2 -0.03 0.05 0.06 -0.04 2.28 2.32 2qbi41 PRO 31 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 2qbi41 PRO 31 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 2qbi41 PRO 31 HG3 -0.05 0.07 0.03 -0.04 2.03 2.05 2qbi41 PRO 31 HD2 -0.07 0.09 0.24 -0.04 3.68 3.90 2qbi41 PRO 31 HD3 -0.09 0.29 0.20 -0.04 3.65 4.01 2qbi41 LYS 32 H -0.06 0.11 -0.13 -0.55 8.42 7.79 2qbi41 LYS 32 HA 0.03 0.14 0.31 -0.75 4.32 4.05 2qbi41 LYS 32 HB2 0.10 -0.05 -0.05 -0.04 1.87 1.83 2qbi41 LYS 32 HB3 0.07 0.06 0.06 -0.04 1.79 1.94 2qbi41 LYS 32 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2qbi41 LYS 32 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 2qbi41 LYS 32 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2qbi41 LYS 32 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2qbi41 LYS 32 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2qbi41 LYS 32 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2qbi41 HIS 33 H 0.01 0.17 -0.87 -0.55 8.41 7.18 2qbi41 HIS 33 HA 0.00 0.16 0.50 -0.75 4.63 4.53 2qbi41 HIS 33 HB2 0.00 0.06 -0.02 -0.04 3.26 3.27 2qbi41 HIS 33 HB3 0.00 -0.05 -0.07 -0.04 3.20 3.04 2qbi41 HIS 33 HD2 0.00 0.02 -0.37 -0.04 6.97 6.58 2qbi41 HIS 33 HE1 0.00 -0.06 0.03 -0.04 7.75 7.68 2qbi41 LYS 34 H 0.05 0.52 -0.05 -0.55 8.42 8.39 2qbi41 LYS 34 HA 0.04 0.11 0.47 -0.75 4.32 4.18 2qbi41 LYS 34 HB2 0.01 -0.19 0.29 -0.04 1.87 1.94 2qbi41 LYS 34 HB3 0.02 0.11 0.32 -0.04 1.79 2.20 2qbi41 LYS 34 HG2 0.01 0.02 0.08 -0.04 1.46 1.54 2qbi41 LYS 34 HG3 0.01 0.12 0.11 -0.04 1.46 1.67 2qbi41 LYS 34 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 2qbi41 LYS 34 HD3 0.00 -0.10 0.11 -0.04 1.68 1.65 2qbi41 LYS 34 HE2 0.00 0.04 0.12 -0.04 2.99 3.11 2qbi41 LYS 34 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 2qbi41 GLN 35 H 0.03 0.19 0.41 -0.55 8.47 8.57 2qbi41 GLN 35 HA 0.02 0.09 0.51 -0.75 4.36 4.22 2qbi41 GLN 35 HB2 0.01 -0.10 0.05 -0.04 2.15 2.08 2qbi41 GLN 35 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 2qbi41 GLN 35 HG2 0.01 -0.11 -0.06 -0.04 2.40 2.20 2qbi41 GLN 35 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.18 2qbi41 GLN 35 HE21 -0.03 0.19 0.06 -0.04 6.97 7.15 2qbi41 GLN 35 HE22 -0.01 -0.23 0.04 -0.04 7.69 7.45 2qbi41 ARG 36 H 0.01 0.18 0.11 -0.55 8.46 8.20 2qbi41 ARG 36 HA 0.01 0.05 0.84 -0.75 4.34 4.48 2qbi41 ARG 36 HB2 0.01 0.25 -0.12 -0.04 1.90 2.00 2qbi41 ARG 36 HB3 0.00 -0.02 0.23 -0.04 1.80 1.98 2qbi41 ARG 36 HG2 0.00 -0.06 0.10 -0.04 1.67 1.67 2qbi41 ARG 36 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 2qbi41 ARG 36 HD2 0.00 0.06 0.00 -0.04 3.22 3.24 2qbi41 ARG 36 HD3 0.00 -0.02 0.07 -0.04 3.22 3.24 2qbi41 GLN 37 H 0.00 0.02 0.09 -0.55 8.47 8.04 2qbi41 GLN 37 HA 0.00 -0.07 0.17 -0.75 4.36 3.70 2qbi41 GLN 37 HB2 0.00 -0.05 0.10 -0.04 2.15 2.15 2qbi41 GLN 37 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 2qbi41 GLN 37 HG2 0.00 -0.01 -0.42 -0.04 2.40 1.94 2qbi41 GLN 37 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 2qbi41 GLN 37 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 2qbi41 GLN 37 HE22 0.00 -0.10 -0.05 -0.04 7.69 7.50 2qbi41 GLY 38 H 0.00 -0.06 0.11 -0.55 8.43 7.93 2qbi41 GLY 38 HA2 0.00 0.14 0.24 -0.51 4.01 3.88 2qbi41 GLY 38 HA3 0.00 0.04 0.24 -0.51 4.01 3.79