============================================================================= 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 0.903 -9.403 3.156 -99.200 -91.000 TRP6 23 1.020 0.606 -9.991 5.421 -99.200 -91.000 HIS 30 0.900 -2.124 -4.003 6.408 -99.200 -91.000 TYR 31 0.840 -8.888 -3.337 0.767 -99.200 -91.000 TYR 42 0.840 -6.923 0.378 13.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9oA11 ALA 1 HA 0.00 -0.05 0.17 -0.75 4.34 3.70 2w9oA11 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 2w9oA11 MET 2 H 0.00 0.09 0.02 -0.55 8.47 8.03 2w9oA11 MET 2 HA 0.00 0.24 0.72 -0.75 4.52 4.73 2w9oA11 MET 2 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 2w9oA11 MET 2 HB3 0.00 0.08 -0.09 -0.04 2.03 1.97 2w9oA11 MET 2 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.53 2w9oA11 MET 2 HG3 0.00 -0.02 0.00 -0.04 2.56 2.51 2w9oA11 MET 2 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2w9oA11 ASP 3 H 0.00 0.17 -0.13 -0.55 8.40 7.89 2w9oA11 ASP 3 HA 0.00 0.08 0.79 -0.75 4.63 4.75 2w9oA11 ASP 3 HB2 0.00 -0.08 0.08 -0.04 2.71 2.67 2w9oA11 ASP 3 HB3 0.00 0.07 0.13 -0.04 2.70 2.86 2w9oA11 CYS 4 H 0.00 0.13 0.10 -0.55 8.50 8.18 2w9oA11 CYS 4 HA 0.00 -0.07 0.38 -0.75 4.58 4.14 2w9oA11 CYS 4 HB2 0.00 -0.10 -0.20 -0.04 2.97 2.64 2w9oA11 CYS 4 HB3 0.00 0.15 0.19 -0.04 2.97 3.27 2w9oA11 THR 5 H 0.01 0.01 0.02 -0.55 8.28 7.77 2w9oA11 THR 5 HA 0.00 0.12 0.28 -0.75 4.39 4.04 2w9oA11 THR 5 HB 0.01 -0.13 0.00 -0.04 4.32 4.16 2w9oA11 THR 5 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 2w9oA11 THR 6 H 0.00 0.18 0.12 -0.55 8.28 8.03 2w9oA11 THR 6 HA 0.00 0.12 0.62 -0.75 4.39 4.37 2w9oA11 THR 6 HB -0.00 -0.03 -0.05 -0.04 4.32 4.19 2w9oA11 THR 6 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 2w9oA11 GLY 7 H -0.00 0.31 0.08 -0.55 8.43 8.26 2w9oA11 GLY 7 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 2w9oA11 GLY 7 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 2w9oA11 PRO 8 HA -0.03 0.12 0.51 -0.51 4.44 4.52 2w9oA11 PRO 8 HB2 -0.02 0.11 0.00 -0.04 2.28 2.34 2w9oA11 PRO 8 HB3 -0.09 0.03 0.12 -0.04 2.02 2.03 2w9oA11 PRO 8 HG2 0.02 0.06 0.15 -0.04 2.03 2.21 2w9oA11 PRO 8 HG3 -0.03 0.08 0.12 -0.04 2.03 2.17 2w9oA11 PRO 8 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2w9oA11 PRO 8 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 2w9oA11 CYS 9 H 0.02 0.27 -0.09 -0.55 8.50 8.15 2w9oA11 CYS 9 HA 0.04 0.24 0.73 -0.75 4.58 4.82 2w9oA11 CYS 9 HB2 0.06 -0.05 0.00 -0.04 2.97 2.94 2w9oA11 CYS 9 HB3 0.04 0.13 0.13 -0.04 2.97 3.22 2w9oA11 CYS 10 H 0.01 0.37 -0.77 -0.55 8.50 7.56 2w9oA11 CYS 10 HA 0.01 0.12 0.88 -0.75 4.58 4.84 2w9oA11 CYS 10 HB2 0.01 -0.16 -0.21 -0.04 2.97 2.56 2w9oA11 CYS 10 HB3 0.00 0.08 -0.06 -0.04 2.97 2.95 2w9oA11 ARG 11 H 0.01 0.54 0.13 -0.55 8.46 8.58 2w9oA11 ARG 11 HA 0.01 0.17 0.82 -0.75 4.34 4.59 2w9oA11 ARG 11 HB2 0.02 0.02 0.05 -0.04 1.90 1.94 2w9oA11 ARG 11 HB3 0.01 -0.04 0.19 -0.04 1.80 1.92 2w9oA11 ARG 11 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 2w9oA11 ARG 11 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 2w9oA11 ARG 11 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2w9oA11 ARG 11 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2w9oA11 GLN 12 H 0.01 0.30 0.04 -0.55 8.47 8.27 2w9oA11 GLN 12 HA 0.00 0.05 0.38 -0.75 4.36 4.03 2w9oA11 GLN 12 HB2 0.01 0.11 -0.32 -0.04 2.15 1.90 2w9oA11 GLN 12 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2w9oA11 GLN 12 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 2w9oA11 GLN 12 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2w9oA11 GLN 12 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 2w9oA11 GLN 12 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 2w9oA11 CYS 13 H 0.01 0.43 0.36 -0.55 8.50 8.75 2w9oA11 CYS 13 HA 0.00 0.22 0.54 -0.75 4.58 4.58 2w9oA11 CYS 13 HB2 0.00 -0.04 -0.22 -0.04 2.97 2.68 2w9oA11 CYS 13 HB3 0.00 -0.03 0.14 -0.04 2.97 3.04 2w9oA11 LYS 14 H 0.01 0.29 -0.09 -0.55 8.42 8.07 2w9oA11 LYS 14 HA 0.01 0.10 0.76 -0.75 4.32 4.43 2w9oA11 LYS 14 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.65 2w9oA11 LYS 14 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.72 2w9oA11 LYS 14 HG2 0.01 0.01 0.13 -0.04 1.46 1.57 2w9oA11 LYS 14 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 2w9oA11 LYS 14 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 2w9oA11 LYS 14 HD3 0.01 0.10 -0.11 -0.04 1.68 1.64 2w9oA11 LYS 14 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 2w9oA11 LYS 14 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2w9oA11 LEU 15 H 0.01 0.14 0.08 -0.55 8.37 8.05 2w9oA11 LEU 15 HA 0.02 0.00 0.44 -0.75 4.35 4.06 2w9oA11 LEU 15 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 2w9oA11 LEU 15 HB3 0.01 0.06 0.01 -0.04 1.64 1.69 2w9oA11 LEU 15 HG 0.02 -0.15 -0.35 -0.04 1.64 1.12 2w9oA11 LEU 15 HD13 0.01 -0.02 -0.40 -0.04 0.93 0.48 2w9oA11 LEU 15 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 2w9oA11 LYS 16 H 0.02 0.27 0.27 -0.55 8.42 8.43 2w9oA11 LYS 16 HA 0.02 0.05 0.37 -0.75 4.32 4.00 2w9oA11 LYS 16 HB2 0.03 0.20 0.17 -0.04 1.87 2.22 2w9oA11 LYS 16 HB3 0.04 0.00 -0.01 -0.04 1.79 1.78 2w9oA11 LYS 16 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2w9oA11 LYS 16 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.25 2w9oA11 LYS 16 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 2w9oA11 LYS 16 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2w9oA11 LYS 16 HE2 0.03 -0.06 -0.35 -0.04 2.99 2.56 2w9oA11 LYS 16 HE3 0.03 0.04 -0.06 -0.04 2.99 2.96 2w9oA11 PRO 17 HA 0.02 0.05 0.37 -0.51 4.44 4.37 2w9oA11 PRO 17 HB2 0.03 -0.05 -0.04 -0.04 2.28 2.17 2w9oA11 PRO 17 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2w9oA11 PRO 17 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2w9oA11 PRO 17 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2w9oA11 PRO 17 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2w9oA11 PRO 17 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2w9oA11 ALA 18 H 0.02 0.14 0.13 -0.55 8.40 8.14 2w9oA11 ALA 18 HA 0.03 -0.05 0.20 -0.75 4.34 3.76 2w9oA11 ALA 18 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 2w9oA11 GLY 19 H 0.05 0.13 0.13 -0.55 8.43 8.19 2w9oA11 GLY 19 HA2 0.02 0.18 0.72 -0.51 4.01 4.41 2w9oA11 GLY 19 HA3 0.01 0.03 0.28 -0.51 4.01 3.83 2w9oA11 THR 20 H 0.06 0.51 0.03 -0.55 8.28 8.33 2w9oA11 THR 20 HA 0.09 0.01 0.40 -0.75 4.39 4.14 2w9oA11 THR 20 HB 0.06 0.03 0.01 -0.04 4.32 4.39 2w9oA11 THR 20 HG23 0.05 0.01 0.05 -0.04 1.22 1.28 2w9oA11 THR 21 H 0.09 0.10 0.18 -0.55 8.28 8.10 2w9oA11 THR 21 HA 0.03 -0.03 0.46 -0.75 4.39 4.10 2w9oA11 THR 21 HB -0.08 -0.15 0.03 -0.04 4.32 4.08 2w9oA11 THR 21 HG23 0.01 0.04 0.07 -0.04 1.22 1.29 2w9oA11 CYS 22 H -0.04 -0.23 0.18 -0.55 8.50 7.86 2w9oA11 CYS 22 HA 0.08 0.31 0.76 -0.75 4.58 4.97 2w9oA11 CYS 22 HB2 0.14 0.06 -0.31 -0.04 2.97 2.82 2w9oA11 CYS 22 HB3 0.17 -0.05 -0.05 -0.04 2.97 3.00 2w9oA11 TRP 23 H 0.05 -0.17 -0.01 -0.55 7.97 7.30 2w9oA11 TRP 23 HA -0.10 0.19 0.43 -0.75 4.62 4.40 2w9oA11 TRP 23 HB2 -0.16 0.19 -0.20 -0.04 3.23 3.02 2w9oA11 TRP 23 HB3 -0.34 -0.05 0.04 -0.04 3.23 2.84 2w9oA11 TRP 23 HD1 -0.08 0.08 0.00 -0.04 7.22 7.19 2w9oA11 TRP 23 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 2w9oA11 TRP 23 HE3 -0.36 -0.02 0.02 -0.04 7.59 7.19 2w9oA11 TRP 23 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.35 2w9oA11 TRP 23 HZ3 -0.08 0.02 0.01 -0.04 7.13 7.04 2w9oA11 TRP 23 HH2 -0.05 0.02 0.00 -0.04 7.19 7.12 2w9oA11 ARG 24 H -0.16 0.24 -0.02 -0.55 8.46 7.97 2w9oA11 ARG 24 HA -0.38 0.12 0.79 -0.75 4.34 4.11 2w9oA11 ARG 24 HB2 -0.26 -0.14 -0.04 -0.04 1.90 1.42 2w9oA11 ARG 24 HB3 -0.17 0.03 0.07 -0.04 1.80 1.68 2w9oA11 ARG 24 HG2 -0.19 -0.17 -0.34 -0.04 1.67 0.93 2w9oA11 ARG 24 HG3 -0.18 0.37 -0.05 -0.04 1.67 1.77 2w9oA11 ARG 24 HD2 -0.10 -0.00 -0.17 -0.04 3.22 2.90 2w9oA11 ARG 24 HD3 -0.09 0.09 -0.14 -0.04 3.22 3.05 2w9oA11 THR 25 H -0.48 0.03 0.13 -0.55 8.28 7.40 2w9oA11 THR 25 HA -0.27 0.25 0.80 -0.75 4.39 4.41 2w9oA11 THR 25 HB -0.24 0.05 -0.00 -0.04 4.32 4.08 2w9oA11 THR 25 HG23 -0.44 0.02 -0.06 -0.04 1.22 0.69 2w9oA11 SER 26 H -0.22 -0.17 0.13 -0.55 8.46 7.65 2w9oA11 SER 26 HA -0.10 0.14 0.37 -0.75 4.49 4.14 2w9oA11 SER 26 HB2 -0.11 -0.12 -0.24 -0.04 3.95 3.44 2w9oA11 SER 26 HB3 -0.07 0.02 -0.03 -0.04 3.93 3.80 2w9oA11 VAL 27 H -0.15 -0.14 0.24 -0.55 8.24 7.64 2w9oA11 VAL 27 HA -0.06 0.29 0.98 -0.75 4.13 4.59 2w9oA11 VAL 27 HB -0.06 0.03 -0.02 -0.04 2.12 2.03 2w9oA11 VAL 27 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.88 2w9oA11 VAL 27 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 2w9oA11 SER 28 H -0.19 -0.23 0.23 -0.55 8.46 7.73 2w9oA11 SER 28 HA -0.06 0.16 0.42 -0.75 4.49 4.26 2w9oA11 SER 28 HB2 -0.11 0.09 0.15 -0.04 3.95 4.04 2w9oA11 SER 28 HB3 -0.24 0.02 0.18 -0.04 3.93 3.86 2w9oA11 SER 29 H 0.05 0.23 0.11 -0.55 8.46 8.30 2w9oA11 SER 29 HA -0.22 -0.09 0.47 -0.75 4.49 3.89 2w9oA11 SER 29 HB2 0.02 0.03 -0.03 -0.04 3.95 3.93 2w9oA11 SER 29 HB3 -0.15 -0.03 -0.03 -0.04 3.93 3.68 2w9oA11 HIS 30 H -0.16 -0.13 0.09 -0.55 8.41 7.66 2w9oA11 HIS 30 HA 0.03 0.20 0.96 -0.75 4.63 5.06 2w9oA11 HIS 30 HB2 0.06 -0.27 0.06 -0.04 3.26 3.07 2w9oA11 HIS 30 HB3 0.06 0.18 -0.05 -0.04 3.20 3.35 2w9oA11 HIS 30 HD2 0.08 -0.13 -0.40 -0.04 6.97 6.47 2w9oA11 HIS 30 HE1 0.04 0.08 -0.03 -0.04 7.75 7.80 2w9oA11 TYR 31 H -0.13 -0.40 0.19 -0.55 8.29 7.40 2w9oA11 TYR 31 HA 0.06 -0.03 0.38 -0.75 4.56 4.22 2w9oA11 TYR 31 HB2 0.03 0.21 -0.13 -0.04 3.06 3.13 2w9oA11 TYR 31 HB3 0.03 0.12 0.02 -0.04 2.98 3.11 2w9oA11 TYR 31 HD2 0.02 0.12 -0.24 -0.04 7.15 7.01 2w9oA11 TYR 31 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 2w9oA11 CYS 32 H 0.20 0.48 0.01 -0.55 8.50 8.63 2w9oA11 CYS 32 HA 0.10 0.11 0.50 -0.75 4.58 4.54 2w9oA11 CYS 32 HB2 0.09 0.29 0.05 -0.04 2.97 3.36 2w9oA11 CYS 32 HB3 0.07 -0.22 -0.03 -0.04 2.97 2.75 2w9oA11 THR 33 H 0.06 0.13 0.16 -0.55 8.28 8.08 2w9oA11 THR 33 HA 0.04 0.27 0.94 -0.75 4.39 4.88 2w9oA11 THR 33 HB 0.05 0.10 0.03 -0.04 4.32 4.46 2w9oA11 THR 33 HG23 0.03 -0.03 0.09 -0.04 1.22 1.28 2w9oA11 GLY 34 H 0.04 0.14 0.11 -0.55 8.43 8.17 2w9oA11 GLY 34 HA2 0.02 0.19 0.72 -0.51 4.01 4.43 2w9oA11 GLY 34 HA3 0.02 0.15 0.30 -0.51 4.01 3.97 2w9oA11 ARG 35 H 0.02 0.10 -0.56 -0.55 8.46 7.48 2w9oA11 ARG 35 HA 0.01 0.12 0.47 -0.75 4.34 4.19 2w9oA11 ARG 35 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 2w9oA11 ARG 35 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 2w9oA11 ARG 35 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 2w9oA11 ARG 35 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 2w9oA11 ARG 35 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2w9oA11 ARG 35 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 2w9oA11 SER 36 H 0.02 0.09 -0.11 -0.55 8.46 7.91 2w9oA11 SER 36 HA 0.01 0.15 0.45 -0.75 4.49 4.35 2w9oA11 SER 36 HB2 0.01 0.18 -0.11 -0.04 3.95 3.99 2w9oA11 SER 36 HB3 0.02 0.05 -0.12 -0.04 3.93 3.83 2w9oA11 CYS 37 H 0.01 0.13 0.01 -0.55 8.50 8.11 2w9oA11 CYS 37 HA 0.02 0.19 0.28 -0.75 4.58 4.32 2w9oA11 CYS 37 HB2 0.01 -0.05 -0.29 -0.04 2.97 2.60 2w9oA11 CYS 37 HB3 0.01 -0.06 -0.53 -0.04 2.97 2.35 2w9oA11 GLU 38 H 0.02 -0.03 -0.24 -0.55 8.60 7.81 2w9oA11 GLU 38 HA 0.01 -0.00 0.43 -0.75 4.29 3.98 2w9oA11 GLU 38 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 2w9oA11 GLU 38 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.88 2w9oA11 GLU 38 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 2w9oA11 GLU 38 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2w9oA11 CYS 39 H 0.03 0.06 0.20 -0.55 8.50 8.25 2w9oA11 CYS 39 HA 0.07 0.13 0.65 -0.75 4.58 4.68 2w9oA11 CYS 39 HB2 0.07 -0.12 0.13 -0.04 2.97 3.02 2w9oA11 CYS 39 HB3 0.17 0.11 -0.01 -0.04 2.97 3.20 2w9oA11 PRO 40 HA 0.04 0.03 0.29 -0.51 4.44 4.28 2w9oA11 PRO 40 HB2 -0.00 0.04 -0.17 -0.04 2.28 2.11 2w9oA11 PRO 40 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 2w9oA11 PRO 40 HG2 0.04 0.12 0.02 -0.04 2.03 2.18 2w9oA11 PRO 40 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 2w9oA11 PRO 40 HD2 0.09 0.20 0.12 -0.04 3.68 4.05 2w9oA11 PRO 40 HD3 0.07 0.11 0.18 -0.04 3.65 3.97 2w9oA11 SER 41 H 0.06 0.03 0.15 -0.55 8.46 8.15 2w9oA11 SER 41 HA 0.06 0.24 0.83 -0.75 4.49 4.88 2w9oA11 SER 41 HB2 0.07 -0.02 0.05 -0.04 3.95 4.01 2w9oA11 SER 41 HB3 0.06 0.02 0.09 -0.04 3.93 4.05 2w9oA11 TYR 42 H 0.12 -0.06 0.04 -0.55 8.29 7.84 2w9oA11 TYR 42 HA -0.02 0.27 0.88 -0.75 4.56 4.93 2w9oA11 TYR 42 HB2 -0.01 -0.01 0.03 -0.04 3.06 3.02 2w9oA11 TYR 42 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.04 2w9oA11 TYR 42 HD2 -0.01 -0.05 -0.03 -0.04 7.15 7.03 2w9oA11 TYR 42 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.72 2w9oA11 PRO 43 HA -0.28 -0.00 0.46 -0.51 4.44 4.12 2w9oA11 PRO 43 HB2 -0.27 0.16 0.08 -0.04 2.28 2.21 2w9oA11 PRO 43 HB3 -1.24 -0.02 0.11 -0.04 2.02 0.83 2w9oA11 PRO 43 HG2 -0.19 0.00 0.13 -0.04 2.03 1.92 2w9oA11 PRO 43 HG3 -0.09 0.01 0.05 -0.04 2.03 1.96 2w9oA11 PRO 43 HD2 -0.19 0.09 0.28 -0.04 3.68 3.82 2w9oA11 PRO 43 HD3 -0.18 0.25 -0.24 -0.04 3.65 3.44 2w9oA11 GLY 44 H -0.08 0.08 0.19 -0.55 8.43 8.07 2w9oA11 GLY 44 HA2 -0.14 0.11 0.44 -0.51 4.01 3.90 2w9oA11 GLY 44 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 2w9oA11 ASN 45 H 0.01 0.08 0.11 -0.55 8.53 8.18 2w9oA11 ASN 45 HA 0.03 -0.03 0.41 -0.75 4.76 4.42 2w9oA11 ASN 45 HB2 0.07 -0.06 -0.30 -0.04 2.88 2.55 2w9oA11 ASN 45 HB3 0.01 0.12 0.19 -0.04 2.79 3.06 2w9oA11 ASN 45 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 2w9oA11 ASN 45 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 2w9oA11 GLY 46 H 0.04 0.11 0.03 -0.55 8.43 8.05 2w9oA11 GLY 46 HA2 0.02 0.19 0.36 -0.51 4.01 4.07 2w9oA11 GLY 46 HA3 0.03 0.02 0.18 -0.51 4.01 3.73