============================================================================= 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 0.882 -10.093 3.604 -99.200 -91.000 TRP6 23 1.020 0.237 -10.954 5.704 -99.200 -91.000 HIS 30 0.900 -3.278 -4.565 7.000 -99.200 -91.000 TYR 31 0.840 -9.307 -2.986 1.044 -99.200 -91.000 TYR 42 0.840 -8.213 0.179 14.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9oA7 ALA 1 HA -0.00 -0.00 0.20 -0.75 4.34 3.78 2w9oA7 ALA 1 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.39 2w9oA7 MET 2 H -0.00 0.06 0.09 -0.55 8.47 8.07 2w9oA7 MET 2 HA -0.00 0.22 0.89 -0.75 4.52 4.88 2w9oA7 MET 2 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 2w9oA7 MET 2 HB3 -0.00 0.01 0.01 -0.04 2.03 2.01 2w9oA7 MET 2 HG2 -0.00 -0.01 0.15 -0.04 2.63 2.72 2w9oA7 MET 2 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.50 2w9oA7 MET 2 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2w9oA7 ASP 3 H -0.00 -0.02 0.08 -0.55 8.40 7.92 2w9oA7 ASP 3 HA -0.00 0.21 0.73 -0.75 4.63 4.82 2w9oA7 ASP 3 HB2 0.00 -0.01 -0.18 -0.04 2.71 2.48 2w9oA7 ASP 3 HB3 0.00 -0.07 0.08 -0.04 2.70 2.67 2w9oA7 CYS 4 H 0.00 0.04 0.14 -0.55 8.50 8.14 2w9oA7 CYS 4 HA 0.00 0.11 0.56 -0.75 4.58 4.50 2w9oA7 CYS 4 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 2w9oA7 CYS 4 HB3 0.00 -0.01 -0.07 -0.04 2.97 2.85 2w9oA7 THR 5 H 0.00 0.13 0.12 -0.55 8.28 7.99 2w9oA7 THR 5 HA 0.00 0.14 0.37 -0.75 4.39 4.15 2w9oA7 THR 5 HB 0.01 -0.04 -0.04 -0.04 4.32 4.20 2w9oA7 THR 5 HG23 0.00 0.04 0.04 -0.04 1.22 1.27 2w9oA7 THR 6 H 0.00 0.36 0.25 -0.55 8.28 8.35 2w9oA7 THR 6 HA 0.01 0.04 0.88 -0.75 4.39 4.56 2w9oA7 THR 6 HB 0.00 0.02 0.01 -0.04 4.32 4.31 2w9oA7 THR 6 HG23 0.00 0.01 -0.15 -0.04 1.22 1.05 2w9oA7 GLY 7 H 0.01 0.34 0.13 -0.55 8.43 8.35 2w9oA7 GLY 7 HA2 0.00 0.03 0.44 -0.51 4.01 3.98 2w9oA7 GLY 7 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 2w9oA7 PRO 8 HA 0.02 0.11 0.48 -0.51 4.44 4.55 2w9oA7 PRO 8 HB2 0.04 0.11 0.05 -0.04 2.28 2.44 2w9oA7 PRO 8 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 2w9oA7 PRO 8 HG2 0.02 0.02 0.15 -0.04 2.03 2.18 2w9oA7 PRO 8 HG3 -0.01 0.04 0.12 -0.04 2.03 2.15 2w9oA7 PRO 8 HD2 0.00 0.12 0.22 -0.04 3.68 3.99 2w9oA7 PRO 8 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 2w9oA7 CYS 9 H 0.02 0.04 -0.07 -0.55 8.50 7.95 2w9oA7 CYS 9 HA 0.04 0.19 0.62 -0.75 4.58 4.68 2w9oA7 CYS 9 HB2 0.03 0.04 0.12 -0.04 2.97 3.12 2w9oA7 CYS 9 HB3 0.03 -0.05 -0.07 -0.04 2.97 2.84 2w9oA7 CYS 10 H 0.02 -0.09 -0.13 -0.55 8.50 7.75 2w9oA7 CYS 10 HA 0.02 0.33 0.40 -0.75 4.58 4.57 2w9oA7 CYS 10 HB2 0.01 -0.25 -0.13 -0.04 2.97 2.56 2w9oA7 CYS 10 HB3 0.01 0.06 -0.12 -0.04 2.97 2.88 2w9oA7 ARG 11 H 0.01 0.39 0.07 -0.55 8.46 8.37 2w9oA7 ARG 11 HA 0.01 0.18 0.89 -0.75 4.34 4.67 2w9oA7 ARG 11 HB2 0.02 0.10 -0.03 -0.04 1.90 1.94 2w9oA7 ARG 11 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2w9oA7 ARG 11 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 2w9oA7 ARG 11 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2w9oA7 ARG 11 HD2 0.02 0.09 -0.02 -0.04 3.22 3.27 2w9oA7 ARG 11 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2w9oA7 GLN 12 H 0.01 0.16 -0.07 -0.55 8.47 8.02 2w9oA7 GLN 12 HA 0.01 -0.03 0.30 -0.75 4.36 3.89 2w9oA7 GLN 12 HB2 0.01 -0.04 -0.09 -0.04 2.15 1.99 2w9oA7 GLN 12 HB3 0.01 0.27 0.09 -0.04 2.02 2.35 2w9oA7 GLN 12 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 2w9oA7 GLN 12 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 2w9oA7 GLN 12 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2w9oA7 GLN 12 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2w9oA7 CYS 13 H 0.01 0.11 -0.09 -0.55 8.50 7.98 2w9oA7 CYS 13 HA 0.00 -0.03 0.22 -0.75 4.58 4.02 2w9oA7 CYS 13 HB2 0.00 -0.08 -0.15 -0.04 2.97 2.70 2w9oA7 CYS 13 HB3 0.00 0.26 0.18 -0.04 2.97 3.38 2w9oA7 LYS 14 H 0.01 0.14 -0.17 -0.55 8.42 7.84 2w9oA7 LYS 14 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2w9oA7 LYS 14 HB2 0.01 0.11 -0.38 -0.04 1.87 1.57 2w9oA7 LYS 14 HB3 0.01 -0.01 -0.09 -0.04 1.79 1.66 2w9oA7 LYS 14 HG2 0.01 -0.07 0.21 -0.04 1.46 1.57 2w9oA7 LYS 14 HG3 0.01 0.24 -0.05 -0.04 1.46 1.62 2w9oA7 LYS 14 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2w9oA7 LYS 14 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2w9oA7 LYS 14 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 2w9oA7 LYS 14 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2w9oA7 LEU 15 H 0.01 0.15 0.04 -0.55 8.37 8.02 2w9oA7 LEU 15 HA 0.01 -0.07 0.41 -0.75 4.35 3.95 2w9oA7 LEU 15 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2w9oA7 LEU 15 HB3 0.01 0.27 -0.12 -0.04 1.64 1.76 2w9oA7 LEU 15 HG 0.01 -0.15 -0.08 -0.04 1.64 1.38 2w9oA7 LEU 15 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 2w9oA7 LEU 15 HD23 0.01 -0.02 -0.39 -0.04 0.89 0.45 2w9oA7 LYS 16 H 0.02 -0.00 0.00 -0.55 8.42 7.88 2w9oA7 LYS 16 HA 0.02 0.14 0.47 -0.75 4.32 4.19 2w9oA7 LYS 16 HB2 0.03 -0.14 -0.04 -0.04 1.87 1.68 2w9oA7 LYS 16 HB3 0.03 0.03 0.02 -0.04 1.79 1.82 2w9oA7 LYS 16 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.22 2w9oA7 LYS 16 HG3 0.03 0.09 0.01 -0.04 1.46 1.56 2w9oA7 LYS 16 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2w9oA7 LYS 16 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2w9oA7 LYS 16 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 2w9oA7 LYS 16 HE3 0.02 0.22 0.01 -0.04 2.99 3.19 2w9oA7 PRO 17 HA 0.01 0.03 0.31 -0.51 4.44 4.28 2w9oA7 PRO 17 HB2 0.01 0.01 -0.14 -0.04 2.28 2.12 2w9oA7 PRO 17 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 2w9oA7 PRO 17 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 2w9oA7 PRO 17 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2w9oA7 PRO 17 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 2w9oA7 PRO 17 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 2w9oA7 ALA 18 H 0.00 0.10 0.12 -0.55 8.40 8.07 2w9oA7 ALA 18 HA 0.02 -0.05 0.05 -0.75 4.34 3.60 2w9oA7 ALA 18 HB3 0.00 -0.01 0.21 -0.04 1.41 1.57 2w9oA7 GLY 19 H 0.04 0.17 0.26 -0.55 8.43 8.36 2w9oA7 GLY 19 HA2 -0.06 0.19 0.94 -0.51 4.01 4.56 2w9oA7 GLY 19 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.80 2w9oA7 THR 20 H 0.07 0.03 0.26 -0.55 8.28 8.09 2w9oA7 THR 20 HA 0.08 0.20 0.80 -0.75 4.39 4.71 2w9oA7 THR 20 HB 0.06 -0.07 -0.02 -0.04 4.32 4.25 2w9oA7 THR 20 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 2w9oA7 THR 21 H 0.10 0.21 0.13 -0.55 8.28 8.17 2w9oA7 THR 21 HA 0.15 -0.11 0.50 -0.75 4.39 4.18 2w9oA7 THR 21 HB 0.06 -0.05 -0.10 -0.04 4.32 4.19 2w9oA7 THR 21 HG23 0.10 0.03 0.03 -0.04 1.22 1.34 2w9oA7 CYS 22 H 0.14 -0.01 0.17 -0.55 8.50 8.25 2w9oA7 CYS 22 HA 0.11 0.22 0.51 -0.75 4.58 4.67 2w9oA7 CYS 22 HB2 0.17 -0.07 0.02 -0.04 2.97 3.05 2w9oA7 CYS 22 HB3 0.14 0.04 -0.07 -0.04 2.97 3.04 2w9oA7 TRP 23 H 0.23 -0.04 -0.06 -0.55 7.97 7.55 2w9oA7 TRP 23 HA 0.01 0.26 0.78 -0.75 4.62 4.92 2w9oA7 TRP 23 HB2 0.05 0.06 -0.17 -0.04 3.23 3.13 2w9oA7 TRP 23 HB3 -0.04 -0.08 0.12 -0.04 3.23 3.19 2w9oA7 TRP 23 HD1 0.01 0.08 0.03 -0.04 7.22 7.29 2w9oA7 TRP 23 HE1 -0.00 0.04 -0.06 -0.04 10.20 10.14 2w9oA7 TRP 23 HE3 -0.12 -0.04 -0.06 -0.04 7.59 7.33 2w9oA7 TRP 23 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 2w9oA7 TRP 23 HZ3 -0.06 0.02 -0.06 -0.04 7.13 6.99 2w9oA7 TRP 23 HH2 -0.02 0.03 -0.04 -0.04 7.19 7.12 2w9oA7 ARG 24 H 0.08 0.31 -0.07 -0.55 8.46 8.22 2w9oA7 ARG 24 HA -0.12 0.06 0.71 -0.75 4.34 4.23 2w9oA7 ARG 24 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 2w9oA7 ARG 24 HB3 -0.06 0.05 0.17 -0.04 1.80 1.92 2w9oA7 ARG 24 HG2 0.00 -0.10 -0.08 -0.04 1.67 1.45 2w9oA7 ARG 24 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 2w9oA7 ARG 24 HD2 -0.02 0.04 0.01 -0.04 3.22 3.22 2w9oA7 ARG 24 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2w9oA7 THR 25 H -0.53 0.28 0.02 -0.55 8.28 7.50 2w9oA7 THR 25 HA -0.41 0.28 0.86 -0.75 4.39 4.36 2w9oA7 THR 25 HB -0.86 0.04 -0.03 -0.04 4.32 3.43 2w9oA7 THR 25 HG23 -0.96 0.02 -0.09 -0.04 1.22 0.15 2w9oA7 SER 26 H -0.31 0.01 0.16 -0.55 8.46 7.77 2w9oA7 SER 26 HA -0.16 0.03 0.31 -0.75 4.49 3.93 2w9oA7 SER 26 HB2 -0.14 -0.02 -0.43 -0.04 3.95 3.32 2w9oA7 SER 26 HB3 -0.14 0.11 0.32 -0.04 3.93 4.18 2w9oA7 VAL 27 H -0.33 -0.11 0.00 -0.55 8.24 7.25 2w9oA7 VAL 27 HA -0.14 0.27 0.89 -0.75 4.13 4.39 2w9oA7 VAL 27 HB -0.11 0.02 -0.03 -0.04 2.12 1.96 2w9oA7 VAL 27 HG13 -0.19 0.04 -0.15 -0.04 0.97 0.62 2w9oA7 VAL 27 HG23 -0.52 -0.04 -0.06 -0.04 0.95 0.29 2w9oA7 SER 28 H -0.21 -0.02 0.19 -0.55 8.46 7.87 2w9oA7 SER 28 HA -0.12 0.18 0.44 -0.75 4.49 4.23 2w9oA7 SER 28 HB2 -0.13 0.01 0.16 -0.04 3.95 3.95 2w9oA7 SER 28 HB3 -0.09 0.13 -0.30 -0.04 3.93 3.63 2w9oA7 SER 29 H -0.18 0.28 0.13 -0.55 8.46 8.14 2w9oA7 SER 29 HA -0.31 0.08 0.95 -0.75 4.49 4.46 2w9oA7 SER 29 HB2 -0.25 0.04 0.06 -0.04 3.95 3.77 2w9oA7 SER 29 HB3 -0.94 0.01 -0.05 -0.04 3.93 2.91 2w9oA7 HIS 30 H -0.21 -0.03 0.17 -0.55 8.41 7.80 2w9oA7 HIS 30 HA -0.07 0.20 0.90 -0.75 4.63 4.91 2w9oA7 HIS 30 HB2 0.04 -0.17 0.08 -0.04 3.26 3.17 2w9oA7 HIS 30 HB3 0.03 0.17 -0.06 -0.04 3.20 3.29 2w9oA7 HIS 30 HD2 0.07 -0.03 -0.08 -0.04 6.97 6.89 2w9oA7 HIS 30 HE1 0.02 0.03 -0.10 -0.04 7.75 7.65 2w9oA7 TYR 31 H -0.05 -0.22 0.14 -0.55 8.29 7.61 2w9oA7 TYR 31 HA 0.07 0.09 0.21 -0.75 4.56 4.17 2w9oA7 TYR 31 HB2 0.06 0.23 -0.14 -0.04 3.06 3.18 2w9oA7 TYR 31 HB3 0.04 0.02 -0.02 -0.04 2.98 2.99 2w9oA7 TYR 31 HD2 0.04 0.03 -0.20 -0.04 7.15 6.99 2w9oA7 TYR 31 HE2 0.02 0.03 -0.07 -0.04 6.85 6.78 2w9oA7 CYS 32 H 0.18 0.06 0.20 -0.55 8.50 8.39 2w9oA7 CYS 32 HA 0.08 0.19 0.89 -0.75 4.58 4.99 2w9oA7 CYS 32 HB2 0.09 0.20 0.09 -0.04 2.97 3.31 2w9oA7 CYS 32 HB3 0.06 -0.04 0.03 -0.04 2.97 2.98 2w9oA7 THR 33 H 0.05 0.27 0.20 -0.55 8.28 8.25 2w9oA7 THR 33 HA 0.04 0.11 0.44 -0.75 4.39 4.23 2w9oA7 THR 33 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 2w9oA7 THR 33 HG23 0.03 0.05 0.08 -0.04 1.22 1.33 2w9oA7 GLY 34 H 0.03 0.21 -0.11 -0.55 8.43 8.02 2w9oA7 GLY 34 HA2 0.01 0.12 0.70 -0.51 4.01 4.34 2w9oA7 GLY 34 HA3 0.02 0.28 0.14 -0.51 4.01 3.94 2w9oA7 ARG 35 H 0.01 0.12 -0.53 -0.55 8.46 7.52 2w9oA7 ARG 35 HA 0.01 0.13 0.47 -0.75 4.34 4.19 2w9oA7 ARG 35 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 2w9oA7 ARG 35 HB3 0.01 -0.01 -0.06 -0.04 1.80 1.70 2w9oA7 ARG 35 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 2w9oA7 ARG 35 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 2w9oA7 ARG 35 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 2w9oA7 ARG 35 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2w9oA7 SER 36 H 0.01 0.03 -0.12 -0.55 8.46 7.84 2w9oA7 SER 36 HA 0.01 0.23 0.76 -0.75 4.49 4.73 2w9oA7 SER 36 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2w9oA7 SER 36 HB3 0.00 -0.15 0.06 -0.04 3.93 3.80 2w9oA7 CYS 37 H 0.00 0.19 0.09 -0.55 8.50 8.23 2w9oA7 CYS 37 HA 0.01 0.04 0.39 -0.75 4.58 4.27 2w9oA7 CYS 37 HB2 0.00 -0.01 0.02 -0.04 2.97 2.95 2w9oA7 CYS 37 HB3 0.00 0.13 -0.09 -0.04 2.97 2.96 2w9oA7 GLU 38 H -0.00 -0.02 -0.14 -0.55 8.60 7.90 2w9oA7 GLU 38 HA -0.01 0.05 0.44 -0.75 4.29 4.01 2w9oA7 GLU 38 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.99 2w9oA7 GLU 38 HB3 -0.02 0.11 -0.00 -0.04 1.99 2.04 2w9oA7 GLU 38 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2w9oA7 GLU 38 HG3 -0.01 -0.11 0.06 -0.04 2.34 2.24 2w9oA7 CYS 39 H -0.02 0.11 0.23 -0.55 8.50 8.27 2w9oA7 CYS 39 HA 0.01 0.04 0.86 -0.75 4.58 4.73 2w9oA7 CYS 39 HB2 -0.00 -0.05 0.15 -0.04 2.97 3.02 2w9oA7 CYS 39 HB3 -0.06 0.10 0.04 -0.04 2.97 3.01 2w9oA7 PRO 40 HA -0.02 0.04 0.30 -0.51 4.44 4.25 2w9oA7 PRO 40 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2w9oA7 PRO 40 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 2w9oA7 PRO 40 HG2 0.08 0.20 0.02 -0.04 2.03 2.29 2w9oA7 PRO 40 HG3 0.04 -0.03 0.06 -0.04 2.03 2.06 2w9oA7 PRO 40 HD2 0.03 0.45 0.26 -0.04 3.68 4.38 2w9oA7 PRO 40 HD3 0.03 -0.07 0.33 -0.04 3.65 3.89 2w9oA7 SER 41 H 0.01 0.10 0.08 -0.55 8.46 8.11 2w9oA7 SER 41 HA -0.23 0.17 0.65 -0.75 4.49 4.32 2w9oA7 SER 41 HB2 -0.07 0.11 -0.12 -0.04 3.95 3.83 2w9oA7 SER 41 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2w9oA7 TYR 42 H 0.08 0.08 -0.10 -0.55 8.29 7.80 2w9oA7 TYR 42 HA 0.04 0.18 0.55 -0.75 4.56 4.58 2w9oA7 TYR 42 HB2 0.00 0.03 -0.31 -0.04 3.06 2.75 2w9oA7 TYR 42 HB3 0.02 -0.07 0.06 -0.04 2.98 2.95 2w9oA7 TYR 42 HD2 0.02 0.01 0.00 -0.04 7.15 7.15 2w9oA7 TYR 42 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 2w9oA7 PRO 43 HA 0.07 0.04 0.39 -0.51 4.44 4.43 2w9oA7 PRO 43 HB2 -0.08 -0.01 0.21 -0.04 2.28 2.36 2w9oA7 PRO 43 HB3 -0.03 0.13 0.18 -0.04 2.02 2.26 2w9oA7 PRO 43 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.05 2w9oA7 PRO 43 HG3 0.17 0.13 0.11 -0.04 2.03 2.39 2w9oA7 PRO 43 HD2 -0.16 0.13 0.11 -0.04 3.68 3.72 2w9oA7 PRO 43 HD3 0.13 0.08 -0.05 -0.04 3.65 3.76 2w9oA7 GLY 44 H 0.10 0.14 0.14 -0.55 8.43 8.26 2w9oA7 GLY 44 HA2 0.08 0.10 0.58 -0.51 4.01 4.26 2w9oA7 GLY 44 HA3 0.06 -0.00 0.36 -0.51 4.01 3.92 2w9oA7 ASN 45 H 0.18 0.31 0.08 -0.55 8.53 8.56 2w9oA7 ASN 45 HA 0.08 0.03 0.50 -0.75 4.76 4.62 2w9oA7 ASN 45 HB2 0.07 -0.03 -0.18 -0.04 2.88 2.70 2w9oA7 ASN 45 HB3 0.05 -0.04 -0.05 -0.04 2.79 2.71 2w9oA7 ASN 45 HD21 0.05 -0.16 0.17 -0.04 7.03 7.05 2w9oA7 ASN 45 HD22 0.04 -0.00 0.10 -0.04 7.74 7.84 2w9oA7 GLY 46 H 0.05 0.15 0.05 -0.55 8.43 8.14 2w9oA7 GLY 46 HA2 0.03 0.05 0.16 -0.51 4.01 3.73 2w9oA7 GLY 46 HA3 0.02 0.24 0.62 -0.51 4.01 4.38