============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 23 1.040 0.145 -10.162 2.405 -99.200 -91.000 TRP6 23 1.020 -0.149 -11.479 4.341 -99.200 -91.000 HIS 30 0.900 -4.603 -3.259 6.606 -99.200 -91.000 TYR 31 0.840 -9.918 -1.404 0.513 -99.200 -91.000 TYR 42 0.840 -6.924 1.095 14.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9oA16 ALA 1 HA 0.00 -0.06 0.20 -0.75 4.34 3.72 2w9oA16 ALA 1 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 2w9oA16 MET 2 H 0.00 0.12 0.08 -0.55 8.47 8.13 2w9oA16 MET 2 HA -0.00 -0.00 0.29 -0.75 4.52 4.05 2w9oA16 MET 2 HB2 -0.00 0.22 -0.23 -0.04 2.15 2.10 2w9oA16 MET 2 HB3 -0.00 -0.03 0.24 -0.04 2.03 2.20 2w9oA16 MET 2 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.62 2w9oA16 MET 2 HG3 -0.00 -0.05 -0.08 -0.04 2.56 2.40 2w9oA16 MET 2 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.06 2w9oA16 ASP 3 H 0.00 0.12 -0.26 -0.55 8.40 7.71 2w9oA16 ASP 3 HA -0.00 0.15 0.82 -0.75 4.63 4.84 2w9oA16 ASP 3 HB2 0.00 0.11 -0.10 -0.04 2.71 2.68 2w9oA16 ASP 3 HB3 0.00 -0.02 0.10 -0.04 2.70 2.74 2w9oA16 CYS 4 H -0.00 0.27 0.03 -0.55 8.50 8.25 2w9oA16 CYS 4 HA 0.00 0.22 0.88 -0.75 4.58 4.92 2w9oA16 CYS 4 HB2 0.00 -0.01 -0.20 -0.04 2.97 2.72 2w9oA16 CYS 4 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 2w9oA16 THR 5 H 0.00 0.27 -0.12 -0.55 8.28 7.88 2w9oA16 THR 5 HA 0.00 0.07 0.55 -0.75 4.39 4.26 2w9oA16 THR 5 HB 0.00 -0.01 -0.23 -0.04 4.32 4.04 2w9oA16 THR 5 HG23 0.00 0.01 -0.11 -0.04 1.22 1.07 2w9oA16 THR 6 H -0.00 0.25 0.17 -0.55 8.28 8.15 2w9oA16 THR 6 HA 0.00 0.14 0.69 -0.75 4.39 4.47 2w9oA16 THR 6 HB -0.00 0.03 -0.08 -0.04 4.32 4.22 2w9oA16 THR 6 HG23 -0.00 0.01 -0.35 -0.04 1.22 0.84 2w9oA16 GLY 7 H -0.00 0.34 0.06 -0.55 8.43 8.28 2w9oA16 GLY 7 HA2 -0.01 0.11 0.69 -0.51 4.01 4.30 2w9oA16 GLY 7 HA3 -0.01 0.05 0.25 -0.51 4.01 3.78 2w9oA16 PRO 8 HA 0.00 0.13 0.52 -0.51 4.44 4.58 2w9oA16 PRO 8 HB2 0.01 0.09 0.01 -0.04 2.28 2.34 2w9oA16 PRO 8 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 2w9oA16 PRO 8 HG2 -0.01 0.26 0.16 -0.04 2.03 2.40 2w9oA16 PRO 8 HG3 -0.04 -0.03 0.11 -0.04 2.03 2.04 2w9oA16 PRO 8 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 2w9oA16 PRO 8 HD3 -0.03 0.10 0.17 -0.04 3.65 3.84 2w9oA16 CYS 9 H 0.01 0.18 -0.10 -0.55 8.50 8.04 2w9oA16 CYS 9 HA 0.03 0.26 0.73 -0.75 4.58 4.85 2w9oA16 CYS 9 HB2 0.02 0.10 0.07 -0.04 2.97 3.12 2w9oA16 CYS 9 HB3 0.02 -0.09 0.09 -0.04 2.97 2.95 2w9oA16 CYS 10 H 0.01 0.41 -0.75 -0.55 8.50 7.63 2w9oA16 CYS 10 HA 0.01 0.17 0.79 -0.75 4.58 4.80 2w9oA16 CYS 10 HB2 0.00 -0.28 -0.13 -0.04 2.97 2.53 2w9oA16 CYS 10 HB3 0.01 0.15 0.06 -0.04 2.97 3.14 2w9oA16 ARG 11 H 0.01 0.06 0.08 -0.55 8.46 8.06 2w9oA16 ARG 11 HA 0.01 0.26 0.76 -0.75 4.34 4.62 2w9oA16 ARG 11 HB2 0.01 -0.13 0.19 -0.04 1.90 1.92 2w9oA16 ARG 11 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 2w9oA16 ARG 11 HG2 0.02 0.10 -0.05 -0.04 1.67 1.69 2w9oA16 ARG 11 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.56 2w9oA16 ARG 11 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2w9oA16 ARG 11 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2w9oA16 GLN 12 H 0.01 -0.04 0.18 -0.55 8.47 8.07 2w9oA16 GLN 12 HA 0.00 0.28 0.92 -0.75 4.36 4.81 2w9oA16 GLN 12 HB2 0.01 -0.06 0.08 -0.04 2.15 2.13 2w9oA16 GLN 12 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2w9oA16 GLN 12 HG2 0.01 0.05 -0.16 -0.04 2.40 2.26 2w9oA16 GLN 12 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2w9oA16 GLN 12 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2w9oA16 GLN 12 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2w9oA16 CYS 13 H 0.01 -0.21 0.15 -0.55 8.50 7.90 2w9oA16 CYS 13 HA 0.00 0.19 0.18 -0.75 4.58 4.20 2w9oA16 CYS 13 HB2 0.00 0.28 -0.05 -0.04 2.97 3.16 2w9oA16 CYS 13 HB3 0.00 -0.05 -0.03 -0.04 2.97 2.85 2w9oA16 LYS 14 H 0.01 -0.01 0.25 -0.55 8.42 8.12 2w9oA16 LYS 14 HA 0.01 0.19 0.79 -0.75 4.32 4.55 2w9oA16 LYS 14 HB2 0.01 0.09 0.09 -0.04 1.87 2.01 2w9oA16 LYS 14 HB3 0.01 0.11 -0.04 -0.04 1.79 1.83 2w9oA16 LYS 14 HG2 0.01 -0.39 0.06 -0.04 1.46 1.09 2w9oA16 LYS 14 HG3 0.01 0.06 -0.15 -0.04 1.46 1.34 2w9oA16 LYS 14 HD2 0.01 0.09 -0.05 -0.04 1.69 1.69 2w9oA16 LYS 14 HD3 0.01 0.08 -0.05 -0.04 1.68 1.68 2w9oA16 LYS 14 HE2 0.01 -0.09 0.02 -0.04 2.99 2.90 2w9oA16 LYS 14 HE3 0.01 0.09 -0.02 -0.04 2.99 3.03 2w9oA16 LEU 15 H 0.01 0.17 0.12 -0.55 8.37 8.12 2w9oA16 LEU 15 HA 0.01 0.32 0.93 -0.75 4.35 4.85 2w9oA16 LEU 15 HB2 0.01 -0.07 -0.06 -0.04 1.64 1.47 2w9oA16 LEU 15 HB3 0.01 0.05 -0.08 -0.04 1.64 1.57 2w9oA16 LEU 15 HG 0.01 -0.03 -0.52 -0.04 1.64 1.06 2w9oA16 LEU 15 HD13 0.02 0.10 -0.19 -0.04 0.93 0.81 2w9oA16 LEU 15 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 2w9oA16 LYS 16 H 0.02 0.82 0.20 -0.55 8.42 8.91 2w9oA16 LYS 16 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 2w9oA16 LYS 16 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2w9oA16 LYS 16 HB3 0.03 0.08 -0.04 -0.04 1.79 1.82 2w9oA16 LYS 16 HG2 0.03 0.03 -0.05 -0.04 1.46 1.44 2w9oA16 LYS 16 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.30 2w9oA16 LYS 16 HD2 0.02 -0.05 -0.68 -0.04 1.69 0.95 2w9oA16 LYS 16 HD3 0.03 0.02 -0.28 -0.04 1.68 1.41 2w9oA16 LYS 16 HE2 0.02 -0.11 -0.24 -0.04 2.99 2.61 2w9oA16 LYS 16 HE3 0.02 0.18 -0.61 -0.04 2.99 2.54 2w9oA16 PRO 17 HA 0.01 0.02 0.39 -0.51 4.44 4.35 2w9oA16 PRO 17 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 2w9oA16 PRO 17 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2w9oA16 PRO 17 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2w9oA16 PRO 17 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2w9oA16 PRO 17 HD2 0.02 0.08 0.16 -0.04 3.68 3.91 2w9oA16 PRO 17 HD3 0.02 0.11 0.20 -0.04 3.65 3.93 2w9oA16 ALA 18 H 0.01 0.08 0.18 -0.55 8.40 8.12 2w9oA16 ALA 18 HA 0.02 0.04 0.29 -0.75 4.34 3.94 2w9oA16 ALA 18 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2w9oA16 GLY 19 H 0.03 0.43 0.10 -0.55 8.43 8.44 2w9oA16 GLY 19 HA2 -0.06 0.14 0.75 -0.51 4.01 4.33 2w9oA16 GLY 19 HA3 -0.11 0.01 0.32 -0.51 4.01 3.72 2w9oA16 THR 20 H 0.05 0.37 -0.38 -0.55 8.28 7.78 2w9oA16 THR 20 HA 0.10 -0.05 0.40 -0.75 4.39 4.08 2w9oA16 THR 20 HB 0.07 0.01 0.04 -0.04 4.32 4.40 2w9oA16 THR 20 HG23 0.06 0.05 -0.05 -0.04 1.22 1.25 2w9oA16 THR 21 H 0.15 0.02 0.18 -0.55 8.28 8.08 2w9oA16 THR 21 HA 0.13 0.18 0.29 -0.75 4.39 4.24 2w9oA16 THR 21 HB 0.02 0.06 -0.03 -0.04 4.32 4.33 2w9oA16 THR 21 HG23 -0.03 0.05 0.04 -0.04 1.22 1.24 2w9oA16 CYS 22 H 0.10 0.51 0.14 -0.55 8.50 8.69 2w9oA16 CYS 22 HA 0.10 0.17 0.68 -0.75 4.58 4.78 2w9oA16 CYS 22 HB2 0.09 -0.06 0.03 -0.04 2.97 2.98 2w9oA16 CYS 22 HB3 0.15 -0.06 0.07 -0.04 2.97 3.09 2w9oA16 TRP 23 H 0.25 0.21 0.11 -0.55 7.97 8.00 2w9oA16 TRP 23 HA 0.01 0.20 0.88 -0.75 4.62 4.95 2w9oA16 TRP 23 HB2 0.02 0.01 -0.15 -0.04 3.23 3.07 2w9oA16 TRP 23 HB3 0.04 -0.02 -0.04 -0.04 3.23 3.17 2w9oA16 TRP 23 HD1 0.01 0.09 0.12 -0.04 7.22 7.39 2w9oA16 TRP 23 HE1 0.00 0.00 0.02 -0.04 10.20 10.18 2w9oA16 TRP 23 HE3 0.02 -0.02 -0.14 -0.04 7.59 7.41 2w9oA16 TRP 23 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.38 2w9oA16 TRP 23 HZ3 0.00 -0.01 -0.10 -0.04 7.13 6.98 2w9oA16 TRP 23 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 2w9oA16 ARG 24 H -0.56 0.24 0.14 -0.55 8.46 7.73 2w9oA16 ARG 24 HA -0.33 0.18 1.01 -0.75 4.34 4.45 2w9oA16 ARG 24 HB2 -0.22 0.04 0.10 -0.04 1.90 1.78 2w9oA16 ARG 24 HB3 -0.19 -0.07 0.04 -0.04 1.80 1.54 2w9oA16 ARG 24 HG2 -0.07 -0.01 -0.07 -0.04 1.67 1.48 2w9oA16 ARG 24 HG3 -0.09 0.13 -0.45 -0.04 1.67 1.22 2w9oA16 ARG 24 HD2 0.01 0.07 -0.23 -0.04 3.22 3.03 2w9oA16 ARG 24 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.96 2w9oA16 THR 25 H -0.44 0.01 0.12 -0.55 8.28 7.42 2w9oA16 THR 25 HA -0.41 0.14 0.46 -0.75 4.39 3.83 2w9oA16 THR 25 HB -0.46 0.03 0.15 -0.04 4.32 3.99 2w9oA16 THR 25 HG23 -0.91 0.01 0.03 -0.04 1.22 0.31 2w9oA16 SER 26 H -0.23 0.03 0.11 -0.55 8.46 7.83 2w9oA16 SER 26 HA -0.11 -0.00 0.34 -0.75 4.49 3.96 2w9oA16 SER 26 HB2 -0.10 0.24 0.17 -0.04 3.95 4.23 2w9oA16 SER 26 HB3 -0.07 0.01 0.15 -0.04 3.93 3.97 2w9oA16 VAL 27 H -0.13 -0.08 -0.00 -0.55 8.24 7.48 2w9oA16 VAL 27 HA -0.06 0.09 0.39 -0.75 4.13 3.80 2w9oA16 VAL 27 HB -0.04 0.33 -0.02 -0.04 2.12 2.35 2w9oA16 VAL 27 HG13 -0.04 -0.02 -0.29 -0.04 0.97 0.57 2w9oA16 VAL 27 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2w9oA16 SER 28 H -0.12 0.06 0.07 -0.55 8.46 7.93 2w9oA16 SER 28 HA -0.14 0.05 0.60 -0.75 4.49 4.25 2w9oA16 SER 28 HB2 -0.09 0.18 -0.08 -0.04 3.95 3.92 2w9oA16 SER 28 HB3 0.04 0.01 -0.09 -0.04 3.93 3.85 2w9oA16 SER 29 H -0.20 0.05 0.19 -0.55 8.46 7.96 2w9oA16 SER 29 HA -0.09 0.48 1.07 -0.75 4.49 5.20 2w9oA16 SER 29 HB2 -0.33 0.13 0.06 -0.04 3.95 3.77 2w9oA16 SER 29 HB3 -0.14 0.02 0.11 -0.04 3.93 3.89 2w9oA16 HIS 30 H -0.31 -0.14 0.12 -0.55 8.41 7.53 2w9oA16 HIS 30 HA -0.13 -0.09 0.35 -0.75 4.63 4.00 2w9oA16 HIS 30 HB2 0.00 0.03 -0.40 -0.04 3.26 2.85 2w9oA16 HIS 30 HB3 0.01 0.04 0.12 -0.04 3.20 3.33 2w9oA16 HIS 30 HD2 0.08 0.01 -0.18 -0.04 6.97 6.83 2w9oA16 HIS 30 HE1 0.02 -0.11 -0.13 -0.04 7.75 7.49 2w9oA16 TYR 31 H 0.22 0.25 0.16 -0.55 8.29 8.37 2w9oA16 TYR 31 HA 0.08 0.16 0.46 -0.75 4.56 4.49 2w9oA16 TYR 31 HB2 0.07 0.02 -0.01 -0.04 3.06 3.10 2w9oA16 TYR 31 HB3 0.05 0.02 -0.08 -0.04 2.98 2.93 2w9oA16 TYR 31 HD2 0.04 0.15 -0.03 -0.04 7.15 7.28 2w9oA16 TYR 31 HE2 0.02 -0.10 0.02 -0.04 6.85 6.75 2w9oA16 CYS 32 H 0.19 0.67 -0.01 -0.55 8.50 8.80 2w9oA16 CYS 32 HA 0.07 0.02 0.45 -0.75 4.58 4.36 2w9oA16 CYS 32 HB2 0.09 0.23 0.12 -0.04 2.97 3.36 2w9oA16 CYS 32 HB3 0.05 -0.14 -0.04 -0.04 2.97 2.80 2w9oA16 THR 33 H 0.04 0.19 0.26 -0.55 8.28 8.23 2w9oA16 THR 33 HA 0.04 0.15 0.47 -0.75 4.39 4.30 2w9oA16 THR 33 HB 0.04 0.08 0.19 -0.04 4.32 4.58 2w9oA16 THR 33 HG23 0.02 -0.02 0.14 -0.04 1.22 1.31 2w9oA16 GLY 34 H 0.03 0.07 -0.14 -0.55 8.43 7.85 2w9oA16 GLY 34 HA2 0.01 0.12 0.63 -0.51 4.01 4.27 2w9oA16 GLY 34 HA3 0.02 0.18 0.15 -0.51 4.01 3.85 2w9oA16 ARG 35 H 0.02 -0.09 0.01 -0.55 8.46 7.84 2w9oA16 ARG 35 HA 0.01 0.23 0.83 -0.75 4.34 4.65 2w9oA16 ARG 35 HB2 0.01 0.10 -0.20 -0.04 1.90 1.76 2w9oA16 ARG 35 HB3 0.01 -0.08 0.00 -0.04 1.80 1.69 2w9oA16 ARG 35 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.44 2w9oA16 ARG 35 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2w9oA16 ARG 35 HD2 0.01 0.04 -0.04 -0.04 3.22 3.18 2w9oA16 ARG 35 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2w9oA16 SER 36 H 0.01 0.02 0.19 -0.55 8.46 8.13 2w9oA16 SER 36 HA 0.00 0.24 0.88 -0.75 4.49 4.87 2w9oA16 SER 36 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 2w9oA16 SER 36 HB3 0.00 -0.15 0.06 -0.04 3.93 3.81 2w9oA16 CYS 37 H 0.00 0.17 0.09 -0.55 8.50 8.21 2w9oA16 CYS 37 HA 0.01 0.12 0.35 -0.75 4.58 4.30 2w9oA16 CYS 37 HB2 -0.00 -0.02 -0.10 -0.04 2.97 2.81 2w9oA16 CYS 37 HB3 -0.01 0.10 -0.13 -0.04 2.97 2.89 2w9oA16 GLU 38 H -0.00 -0.05 -0.18 -0.55 8.60 7.83 2w9oA16 GLU 38 HA -0.02 0.03 0.38 -0.75 4.29 3.92 2w9oA16 GLU 38 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2w9oA16 GLU 38 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2w9oA16 GLU 38 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2w9oA16 GLU 38 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 2w9oA16 CYS 39 H -0.04 0.11 0.12 -0.55 8.50 8.13 2w9oA16 CYS 39 HA -0.05 0.20 0.94 -0.75 4.58 4.91 2w9oA16 CYS 39 HB2 -0.05 0.01 0.09 -0.04 2.97 2.98 2w9oA16 CYS 39 HB3 -0.12 -0.02 0.21 -0.04 2.97 3.00 2w9oA16 PRO 40 HA -0.01 0.03 0.28 -0.51 4.44 4.23 2w9oA16 PRO 40 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.23 2w9oA16 PRO 40 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2w9oA16 PRO 40 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2w9oA16 PRO 40 HG3 0.01 0.01 0.00 -0.04 2.03 2.02 2w9oA16 PRO 40 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2w9oA16 PRO 40 HD3 -0.01 0.29 -0.24 -0.04 3.65 3.64 2w9oA16 SER 41 H 0.03 0.13 0.04 -0.55 8.46 8.12 2w9oA16 SER 41 HA 0.03 0.22 0.87 -0.75 4.49 4.85 2w9oA16 SER 41 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.06 2w9oA16 SER 41 HB3 -0.03 0.02 0.14 -0.04 3.93 4.01 2w9oA16 TYR 42 H 0.22 0.22 -0.37 -0.55 8.29 7.82 2w9oA16 TYR 42 HA 0.09 0.07 0.40 -0.75 4.56 4.37 2w9oA16 TYR 42 HB2 0.04 -0.06 -0.46 -0.04 3.06 2.54 2w9oA16 TYR 42 HB3 0.05 0.01 -0.04 -0.04 2.98 2.96 2w9oA16 TYR 42 HD2 0.03 -0.05 0.04 -0.04 7.15 7.13 2w9oA16 TYR 42 HE2 0.02 -0.02 0.03 -0.04 6.85 6.84 2w9oA16 PRO 43 HA 0.14 0.08 0.35 -0.51 4.44 4.49 2w9oA16 PRO 43 HB2 0.11 0.12 0.21 -0.04 2.28 2.68 2w9oA16 PRO 43 HB3 0.08 0.03 0.10 -0.04 2.02 2.18 2w9oA16 PRO 43 HG2 0.09 0.07 0.04 -0.04 2.03 2.20 2w9oA16 PRO 43 HG3 0.08 0.04 0.06 -0.04 2.03 2.16 2w9oA16 PRO 43 HD2 0.17 -0.09 -0.10 -0.04 3.68 3.62 2w9oA16 PRO 43 HD3 0.17 0.15 0.04 -0.04 3.65 3.97 2w9oA16 GLY 44 H 0.17 0.56 0.31 -0.55 8.43 8.93 2w9oA16 GLY 44 HA2 0.05 -0.07 0.34 -0.51 4.01 3.83 2w9oA16 GLY 44 HA3 0.21 0.12 0.95 -0.51 4.01 4.78 2w9oA16 ASN 45 H -0.05 0.24 0.24 -0.55 8.53 8.41 2w9oA16 ASN 45 HA 0.09 0.22 0.78 -0.75 4.76 5.09 2w9oA16 ASN 45 HB2 -0.14 0.05 -0.12 -0.04 2.88 2.63 2w9oA16 ASN 45 HB3 -0.10 -0.03 0.04 -0.04 2.79 2.66 2w9oA16 ASN 45 HD21 0.16 0.13 0.10 -0.04 7.03 7.39 2w9oA16 ASN 45 HD22 0.07 0.03 0.05 -0.04 7.74 7.85 2w9oA16 GLY 46 H 0.04 0.17 0.06 -0.55 8.43 8.16 2w9oA16 GLY 46 HA2 0.02 0.16 0.37 -0.51 4.01 4.05 2w9oA16 GLY 46 HA3 0.02 0.05 0.21 -0.51 4.01 3.79