============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 16 0.900 25.716 1.967 -21.025 -99.200 -91.000 PHE 36 1.000 -5.520 -3.152 -11.133 -99.200 -91.000 TRP 48 1.040 4.142 -3.286 -6.700 -99.200 -91.000 TRP6 48 1.020 2.647 -4.542 -5.397 -99.200 -91.000 TYR 61 0.840 7.290 -1.571 -3.290 -99.200 -91.000 HIS 65 0.900 -7.324 -1.737 -0.202 -99.200 -91.000 TYR 87 0.840 -3.082 -5.769 -1.322 -99.200 -91.000 TYR 98 0.840 -12.645 -0.972 -4.388 -99.200 -91.000 PHE 100 1.000 -6.181 -2.352 -5.999 -99.200 -91.000 TRP 110 1.040 5.720 5.420 3.112 -99.200 -91.000 TRP6 110 1.020 5.281 3.241 2.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfoA11 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 1wfoA11 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.65 1wfoA11 SER 2 H -0.00 0.27 0.19 -0.55 8.46 8.37 1wfoA11 SER 2 HA 0.00 0.07 0.43 -0.75 4.49 4.23 1wfoA11 SER 2 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1wfoA11 SER 2 HB3 -0.00 0.21 0.02 -0.04 3.93 4.12 1wfoA11 SER 3 H 0.00 0.34 0.21 -0.55 8.46 8.46 1wfoA11 SER 3 HA -0.00 0.06 0.40 -0.75 4.49 4.19 1wfoA11 SER 3 HB2 0.00 0.00 -0.44 -0.04 3.95 3.47 1wfoA11 SER 3 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.78 1wfoA11 GLY 4 H 0.00 0.08 0.07 -0.55 8.43 8.03 1wfoA11 GLY 4 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 1wfoA11 GLY 4 HA3 0.00 0.24 0.76 -0.51 4.01 4.50 1wfoA11 SER 5 H 0.00 -0.01 0.11 -0.55 8.46 8.02 1wfoA11 SER 5 HA -0.00 0.30 1.02 -0.75 4.49 5.06 1wfoA11 SER 5 HB2 0.00 -0.11 0.16 -0.04 3.95 3.96 1wfoA11 SER 5 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 1wfoA11 SER 6 H 0.00 -0.00 0.08 -0.55 8.46 7.99 1wfoA11 SER 6 HA 0.00 0.11 0.38 -0.75 4.49 4.22 1wfoA11 SER 6 HB2 0.00 -0.05 -0.36 -0.04 3.95 3.50 1wfoA11 SER 6 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.77 1wfoA11 GLY 7 H 0.00 0.21 0.15 -0.55 8.43 8.24 1wfoA11 GLY 7 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1wfoA11 GLY 7 HA3 0.00 0.21 0.95 -0.51 4.01 4.66 1wfoA11 ARG 8 H 0.00 0.29 0.08 -0.55 8.46 8.27 1wfoA11 ARG 8 HA 0.00 -0.00 0.42 -0.75 4.34 4.00 1wfoA11 ARG 8 HB2 0.00 -0.06 -0.33 -0.04 1.90 1.46 1wfoA11 ARG 8 HB3 0.00 0.08 -0.10 -0.04 1.80 1.73 1wfoA11 ARG 8 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1wfoA11 ARG 8 HG3 0.00 -0.01 0.22 -0.04 1.67 1.83 1wfoA11 ARG 8 HD2 0.00 0.14 0.07 -0.04 3.22 3.39 1wfoA11 ARG 8 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.09 1wfoA11 ILE 9 H 0.00 0.05 0.06 -0.55 8.25 7.81 1wfoA11 ILE 9 HA 0.00 0.24 0.97 -0.75 4.18 4.64 1wfoA11 ILE 9 HB 0.00 -0.11 0.16 -0.04 1.89 1.90 1wfoA11 ILE 9 HG12 0.00 0.06 -0.03 -0.04 1.49 1.48 1wfoA11 ILE 9 HG13 0.00 -0.07 -0.31 -0.04 1.21 0.79 1wfoA11 ILE 9 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1wfoA11 ILE 9 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1wfoA11 GLY 10 H 0.00 0.01 0.09 -0.55 8.43 7.99 1wfoA11 GLY 10 HA2 0.00 -0.03 0.41 -0.51 4.01 3.87 1wfoA11 GLY 10 HA3 0.00 0.13 0.44 -0.51 4.01 4.07 1wfoA11 ASP 11 H 0.00 0.21 0.10 -0.55 8.40 8.16 1wfoA11 ASP 11 HA 0.00 0.10 0.43 -0.75 4.63 4.41 1wfoA11 ASP 11 HB2 0.00 -0.03 -0.48 -0.04 2.71 2.16 1wfoA11 ASP 11 HB3 0.00 -0.02 -0.11 -0.04 2.70 2.53 1wfoA11 GLY 12 H 0.00 0.27 0.07 -0.55 8.43 8.23 1wfoA11 GLY 12 HA2 0.00 0.11 0.72 -0.51 4.01 4.33 1wfoA11 GLY 12 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1wfoA11 SER 13 H 0.01 0.19 -0.07 -0.55 8.46 8.04 1wfoA11 SER 13 HA 0.01 0.09 0.43 -0.75 4.49 4.27 1wfoA11 SER 13 HB2 0.01 0.03 0.00 -0.04 3.95 3.96 1wfoA11 SER 13 HB3 0.01 0.17 -0.06 -0.04 3.93 4.01 1wfoA11 PRO 14 HA 0.01 0.13 0.58 -0.51 4.44 4.66 1wfoA11 PRO 14 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 1wfoA11 PRO 14 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1wfoA11 PRO 14 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 1wfoA11 PRO 14 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 1wfoA11 PRO 14 HD2 0.02 0.12 0.09 -0.04 3.68 3.86 1wfoA11 PRO 14 HD3 0.01 0.11 0.04 -0.04 3.65 3.77 1wfoA11 SER 15 H 0.04 0.09 -0.12 -0.55 8.46 7.92 1wfoA11 SER 15 HA 0.04 0.06 0.29 -0.75 4.49 4.13 1wfoA11 SER 15 HB2 0.07 -0.00 -0.42 -0.04 3.95 3.56 1wfoA11 SER 15 HB3 0.14 0.01 0.01 -0.04 3.93 4.06 1wfoA11 HIS 16 H 0.13 0.30 0.13 -0.55 8.41 8.43 1wfoA11 HIS 16 HA 0.00 0.07 0.47 -0.75 4.63 4.42 1wfoA11 HIS 16 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 1wfoA11 HIS 16 HB3 0.00 0.05 -0.36 -0.04 3.20 2.85 1wfoA11 HIS 16 HD2 0.00 -0.10 -0.08 -0.04 6.97 6.74 1wfoA11 HIS 16 HE1 0.00 -0.08 -0.04 -0.04 7.75 7.58 1wfoA11 PRO 17 HA -0.16 0.10 0.58 -0.51 4.44 4.44 1wfoA11 PRO 17 HB2 -0.09 0.17 0.02 -0.04 2.28 2.34 1wfoA11 PRO 17 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.00 1wfoA11 PRO 17 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 1wfoA11 PRO 17 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1wfoA11 PRO 17 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 1wfoA11 PRO 17 HD3 0.02 0.09 0.20 -0.04 3.65 3.92 1wfoA11 PRO 18 HA -0.19 0.06 0.54 -0.51 4.44 4.34 1wfoA11 PRO 18 HB2 -0.05 0.19 0.07 -0.04 2.28 2.45 1wfoA11 PRO 18 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 1wfoA11 PRO 18 HG2 -0.05 0.05 0.07 -0.04 2.03 2.06 1wfoA11 PRO 18 HG3 -0.06 0.01 0.10 -0.04 2.03 2.04 1wfoA11 PRO 18 HD2 -0.09 0.07 0.21 -0.04 3.68 3.83 1wfoA11 PRO 18 HD3 -0.11 0.10 0.26 -0.04 3.65 3.86 1wfoA11 ILE 19 H -0.02 0.05 0.16 -0.55 8.25 7.88 1wfoA11 ILE 19 HA -0.01 0.08 0.47 -0.75 4.18 3.96 1wfoA11 ILE 19 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1wfoA11 ILE 19 HG12 0.03 -0.00 0.02 -0.04 1.49 1.50 1wfoA11 ILE 19 HG13 0.06 0.03 -0.00 -0.04 1.21 1.25 1wfoA11 ILE 19 HG23 0.01 0.00 -0.20 -0.04 0.93 0.71 1wfoA11 ILE 19 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.87 1wfoA11 LEU 20 H -0.00 0.05 0.08 -0.55 8.37 7.95 1wfoA11 LEU 20 HA -0.01 0.12 0.41 -0.75 4.35 4.12 1wfoA11 LEU 20 HB2 -0.00 0.08 0.20 -0.04 1.64 1.88 1wfoA11 LEU 20 HB3 -0.00 -0.03 0.20 -0.04 1.64 1.76 1wfoA11 LEU 20 HG -0.01 0.04 0.03 -0.04 1.64 1.66 1wfoA11 LEU 20 HD13 0.00 0.00 0.06 -0.04 0.93 0.96 1wfoA11 LEU 20 HD23 -0.00 0.00 0.04 -0.04 0.89 0.88 1wfoA11 GLU 21 H -0.00 0.22 0.15 -0.55 8.60 8.42 1wfoA11 GLU 21 HA -0.00 0.21 0.74 -0.75 4.29 4.49 1wfoA11 GLU 21 HB2 -0.00 -0.09 0.10 -0.04 2.09 2.06 1wfoA11 GLU 21 HB3 -0.00 0.09 -0.14 -0.04 1.99 1.90 1wfoA11 GLU 21 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.25 1wfoA11 GLU 21 HG3 -0.00 0.04 -0.26 -0.04 2.34 2.08 1wfoA11 ARG 22 H -0.00 0.10 0.06 -0.55 8.46 8.07 1wfoA11 ARG 22 HA -0.00 -0.07 0.30 -0.75 4.34 3.81 1wfoA11 ARG 22 HB2 -0.01 -0.04 -0.09 -0.04 1.90 1.72 1wfoA11 ARG 22 HB3 -0.00 0.16 0.02 -0.04 1.80 1.94 1wfoA11 ARG 22 HG2 -0.01 -0.01 -0.30 -0.04 1.67 1.32 1wfoA11 ARG 22 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1wfoA11 ARG 22 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1wfoA11 ARG 22 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.11 1wfoA11 THR 23 H 0.00 0.01 -0.02 -0.55 8.28 7.72 1wfoA11 THR 23 HA 0.00 0.21 0.62 -0.75 4.39 4.47 1wfoA11 THR 23 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1wfoA11 THR 23 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 1wfoA11 LEU 24 H 0.00 0.13 0.04 -0.55 8.37 7.99 1wfoA11 LEU 24 HA -0.00 0.17 0.86 -0.75 4.35 4.62 1wfoA11 LEU 24 HB2 0.00 -0.08 -0.10 -0.04 1.64 1.42 1wfoA11 LEU 24 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 1wfoA11 LEU 24 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 1wfoA11 LEU 24 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1wfoA11 LEU 24 HD23 0.00 0.04 -0.03 -0.04 0.89 0.85 1wfoA11 ASP 25 H -0.00 0.14 0.02 -0.55 8.40 8.01 1wfoA11 ASP 25 HA -0.01 0.02 0.35 -0.75 4.63 4.24 1wfoA11 ASP 25 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.65 1wfoA11 ASP 25 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 1wfoA11 ASP 26 H -0.02 0.41 0.33 -0.55 8.40 8.56 1wfoA11 ASP 26 HA -0.02 -0.10 0.35 -0.75 4.63 4.11 1wfoA11 ASP 26 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1wfoA11 ASP 26 HB3 -0.01 0.03 0.28 -0.04 2.70 2.96 1wfoA11 VAL 27 H -0.02 0.02 0.08 -0.55 8.24 7.77 1wfoA11 VAL 27 HA -0.06 -0.09 0.32 -0.75 4.13 3.55 1wfoA11 VAL 27 HB -0.03 0.07 0.02 -0.04 2.12 2.13 1wfoA11 VAL 27 HG13 -0.04 -0.03 -0.33 -0.04 0.97 0.53 1wfoA11 VAL 27 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1wfoA11 PRO 28 HA -0.01 0.25 0.55 -0.51 4.44 4.72 1wfoA11 PRO 28 HB2 -0.02 0.06 0.13 -0.04 2.28 2.42 1wfoA11 PRO 28 HB3 -0.03 0.07 0.28 -0.04 2.02 2.30 1wfoA11 PRO 28 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 1wfoA11 PRO 28 HG3 -0.14 -0.04 -0.02 -0.04 2.03 1.79 1wfoA11 PRO 28 HD2 -0.08 -0.08 0.25 -0.04 3.68 3.73 1wfoA11 PRO 28 HD3 -0.11 -0.03 0.17 -0.04 3.65 3.64 1wfoA11 GLY 29 H 0.02 0.25 0.18 -0.55 8.43 8.34 1wfoA11 GLY 29 HA2 0.02 0.06 0.59 -0.51 4.01 4.17 1wfoA11 GLY 29 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1wfoA11 PRO 30 HA 0.05 0.19 0.29 -0.51 4.44 4.46 1wfoA11 PRO 30 HB2 0.05 0.05 -0.17 -0.04 2.28 2.16 1wfoA11 PRO 30 HB3 0.04 0.00 -0.08 -0.04 2.02 1.93 1wfoA11 PRO 30 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1wfoA11 PRO 30 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 1wfoA11 PRO 30 HD2 0.04 0.07 0.19 -0.04 3.68 3.93 1wfoA11 PRO 30 HD3 0.03 0.12 0.21 -0.04 3.65 3.96 1wfoA11 PRO 31 HA 0.17 0.07 0.49 -0.51 4.44 4.66 1wfoA11 PRO 31 HB2 0.26 -0.01 0.00 -0.04 2.28 2.50 1wfoA11 PRO 31 HB3 0.39 0.08 0.03 -0.04 2.02 2.47 1wfoA11 PRO 31 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 1wfoA11 PRO 31 HG3 0.11 0.03 -0.19 -0.04 2.03 1.94 1wfoA11 PRO 31 HD2 0.05 -0.06 0.12 -0.04 3.68 3.75 1wfoA11 PRO 31 HD3 0.06 0.31 0.08 -0.04 3.65 4.07 1wfoA11 MET 32 H 0.12 0.15 0.12 -0.55 8.47 8.31 1wfoA11 MET 32 HA 0.08 0.12 0.69 -0.75 4.52 4.66 1wfoA11 MET 32 HB2 0.06 -0.07 0.08 -0.04 2.15 2.17 1wfoA11 MET 32 HB3 0.06 0.04 0.03 -0.04 2.03 2.12 1wfoA11 MET 32 HG2 0.07 0.02 0.07 -0.04 2.63 2.75 1wfoA11 MET 32 HG3 0.07 0.05 -0.14 -0.04 2.56 2.50 1wfoA11 MET 32 HE3 0.04 -0.00 0.04 -0.04 2.10 2.14 1wfoA11 GLY 33 H 0.06 0.07 0.15 -0.55 8.43 8.17 1wfoA11 GLY 33 HA2 0.04 -0.00 0.27 -0.51 4.01 3.81 1wfoA11 GLY 33 HA3 0.05 0.15 0.60 -0.51 4.01 4.30 1wfoA11 ILE 34 H 0.06 -0.00 0.06 -0.55 8.25 7.82 1wfoA11 ILE 34 HA 0.03 0.33 0.76 -0.75 4.18 4.55 1wfoA11 ILE 34 HB 0.06 -0.05 0.12 -0.04 1.89 1.98 1wfoA11 ILE 34 HG12 0.08 -0.18 0.01 -0.04 1.49 1.36 1wfoA11 ILE 34 HG13 0.07 0.01 -0.08 -0.04 1.21 1.17 1wfoA11 ILE 34 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.70 1wfoA11 ILE 34 HD13 0.17 0.02 -0.33 -0.04 0.88 0.70 1wfoA11 LEU 35 H -0.09 0.73 0.36 -0.55 8.37 8.82 1wfoA11 LEU 35 HA 0.02 0.15 0.92 -0.75 4.35 4.69 1wfoA11 LEU 35 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 1wfoA11 LEU 35 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1wfoA11 LEU 35 HG 0.01 -0.03 -0.11 -0.04 1.64 1.48 1wfoA11 LEU 35 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 1wfoA11 LEU 35 HD23 0.01 0.08 -0.47 -0.04 0.89 0.46 1wfoA11 PHE 36 H 0.18 0.17 0.05 -0.55 8.34 8.19 1wfoA11 PHE 36 HA -0.05 0.21 0.99 -0.75 4.62 5.01 1wfoA11 PHE 36 HB2 -0.04 -0.01 0.14 -0.04 3.15 3.20 1wfoA11 PHE 36 HB3 -0.07 0.04 -0.07 -0.04 3.06 2.92 1wfoA11 PHE 36 HD2 -0.14 0.01 -0.15 -0.04 7.28 6.96 1wfoA11 PHE 36 HE2 -0.69 -0.04 -0.24 -0.04 7.38 6.37 1wfoA11 PHE 36 HZ -0.17 0.09 -0.18 -0.04 7.32 7.02 1wfoA11 PRO 37 HA 0.03 0.06 0.51 -0.51 4.44 4.53 1wfoA11 PRO 37 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1wfoA11 PRO 37 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1wfoA11 PRO 37 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 1wfoA11 PRO 37 HG3 -0.04 0.01 0.01 -0.04 2.03 1.97 1wfoA11 PRO 37 HD2 -0.04 0.45 0.48 -0.04 3.68 4.53 1wfoA11 PRO 37 HD3 -0.07 0.22 -0.14 -0.04 3.65 3.62 1wfoA11 GLU 38 H 0.02 0.43 0.12 -0.55 8.60 8.62 1wfoA11 GLU 38 HA 0.01 0.26 0.97 -0.75 4.29 4.77 1wfoA11 GLU 38 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 1wfoA11 GLU 38 HB3 -0.01 0.03 0.13 -0.04 1.99 2.11 1wfoA11 GLU 38 HG2 -0.01 -0.07 -0.44 -0.04 2.34 1.79 1wfoA11 GLU 38 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 1wfoA11 VAL 39 H 0.01 0.46 0.12 -0.55 8.24 8.28 1wfoA11 VAL 39 HA 0.00 -0.10 0.88 -0.75 4.13 4.16 1wfoA11 VAL 39 HB -0.01 0.10 0.01 -0.04 2.12 2.18 1wfoA11 VAL 39 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 1wfoA11 VAL 39 HG23 0.07 -0.03 -0.34 -0.04 0.95 0.61 1wfoA11 ARG 40 H -0.03 0.08 -0.07 -0.55 8.46 7.88 1wfoA11 ARG 40 HA -0.02 0.45 0.98 -0.75 4.34 5.00 1wfoA11 ARG 40 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1wfoA11 ARG 40 HB3 -0.02 -0.23 0.16 -0.04 1.80 1.67 1wfoA11 ARG 40 HG2 -0.02 0.04 -0.23 -0.04 1.67 1.43 1wfoA11 ARG 40 HG3 -0.02 -0.08 -0.03 -0.04 1.67 1.50 1wfoA11 ARG 40 HD2 -0.01 -0.05 0.12 -0.04 3.22 3.23 1wfoA11 ARG 40 HD3 -0.01 0.30 -0.18 -0.04 3.22 3.28 1wfoA11 THR 41 H -0.02 0.16 0.05 -0.55 8.28 7.91 1wfoA11 THR 41 HA -0.03 0.02 0.29 -0.75 4.39 3.92 1wfoA11 THR 41 HB -0.01 0.09 -0.00 -0.04 4.32 4.35 1wfoA11 THR 41 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1wfoA11 THR 42 H -0.03 0.09 -0.05 -0.55 8.28 7.74 1wfoA11 THR 42 HA -0.08 0.24 0.86 -0.75 4.39 4.66 1wfoA11 THR 42 HB -0.02 -0.16 0.26 -0.04 4.32 4.36 1wfoA11 THR 42 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.96 1wfoA11 SER 43 H -0.06 0.17 -0.62 -0.55 8.46 7.41 1wfoA11 SER 43 HA -0.05 0.36 0.63 -0.75 4.49 4.68 1wfoA11 SER 43 HB2 -0.03 0.06 0.00 -0.04 3.95 3.94 1wfoA11 SER 43 HB3 -0.03 0.09 0.15 -0.04 3.93 4.10 1wfoA11 VAL 44 H -0.02 0.56 0.22 -0.55 8.24 8.45 1wfoA11 VAL 44 HA -0.00 0.15 0.94 -0.75 4.13 4.46 1wfoA11 VAL 44 HB 0.02 0.08 0.18 -0.04 2.12 2.36 1wfoA11 VAL 44 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 1wfoA11 VAL 44 HG23 0.14 -0.04 -0.12 -0.04 0.95 0.89 1wfoA11 ARG 45 H 0.04 0.63 0.28 -0.55 8.46 8.86 1wfoA11 ARG 45 HA 0.02 0.17 0.83 -0.75 4.34 4.61 1wfoA11 ARG 45 HB2 -0.03 0.03 -0.16 -0.04 1.90 1.69 1wfoA11 ARG 45 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 1wfoA11 ARG 45 HG2 -0.01 0.16 -0.24 -0.04 1.67 1.54 1wfoA11 ARG 45 HG3 -0.03 -0.08 -0.22 -0.04 1.67 1.30 1wfoA11 ARG 45 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1wfoA11 ARG 45 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1wfoA11 LEU 46 H 0.00 0.22 0.25 -0.55 8.37 8.29 1wfoA11 LEU 46 HA -0.23 0.19 1.08 -0.75 4.35 4.64 1wfoA11 LEU 46 HB2 -1.37 0.13 -0.00 -0.04 1.64 0.36 1wfoA11 LEU 46 HB3 -0.91 -0.09 -0.01 -0.04 1.64 0.59 1wfoA11 LEU 46 HG 0.06 0.03 -0.41 -0.04 1.64 1.28 1wfoA11 LEU 46 HD13 -0.46 -0.00 -0.18 -0.04 0.93 0.25 1wfoA11 LEU 46 HD23 0.11 -0.04 -0.09 -0.04 0.89 0.83 1wfoA11 ILE 47 H -0.17 0.66 0.42 -0.55 8.25 8.61 1wfoA11 ILE 47 HA -0.06 0.08 1.13 -0.75 4.18 4.57 1wfoA11 ILE 47 HB -0.18 0.09 0.10 -0.04 1.89 1.86 1wfoA11 ILE 47 HG12 -0.07 0.13 -0.07 -0.04 1.49 1.44 1wfoA11 ILE 47 HG13 -0.08 -0.07 -0.00 -0.04 1.21 1.02 1wfoA11 ILE 47 HG23 -0.08 -0.05 -0.29 -0.04 0.93 0.46 1wfoA11 ILE 47 HD13 -0.08 -0.10 0.17 -0.04 0.88 0.83 1wfoA11 TRP 48 H -0.40 0.76 0.34 -0.55 7.97 8.12 1wfoA11 TRP 48 HA -0.06 0.43 0.81 -0.75 4.62 5.05 1wfoA11 TRP 48 HB2 0.00 -0.00 -0.09 -0.04 3.23 3.10 1wfoA11 TRP 48 HB3 -0.04 -0.10 -0.21 -0.04 3.23 2.83 1wfoA11 TRP 48 HD1 0.00 0.13 -0.24 -0.04 7.22 7.08 1wfoA11 TRP 48 HE1 -1.18 0.00 -0.15 -0.04 10.20 8.83 1wfoA11 TRP 48 HE3 -0.05 -0.08 -0.31 -0.04 7.59 7.12 1wfoA11 TRP 48 HZ2 -0.23 -0.02 -0.23 -0.04 7.44 6.92 1wfoA11 TRP 48 HZ3 0.13 -0.08 -0.37 -0.04 7.13 6.78 1wfoA11 TRP 48 HH2 0.10 0.01 -0.46 -0.04 7.19 6.80 1wfoA11 GLN 49 H 0.29 0.31 0.08 -0.55 8.47 8.60 1wfoA11 GLN 49 HA -0.16 0.15 0.83 -0.75 4.36 4.43 1wfoA11 GLN 49 HB2 0.04 0.11 0.04 -0.04 2.15 2.30 1wfoA11 GLN 49 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1wfoA11 GLN 49 HG2 -0.07 -0.06 0.07 -0.04 2.40 2.31 1wfoA11 GLN 49 HG3 -0.11 0.25 -0.12 -0.04 2.39 2.36 1wfoA11 GLN 49 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 1wfoA11 GLN 49 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 1wfoA11 PRO 50 HA 0.30 0.14 0.51 -0.51 4.44 4.88 1wfoA11 PRO 50 HB2 0.10 0.05 -0.10 -0.04 2.28 2.29 1wfoA11 PRO 50 HB3 0.17 0.05 0.05 -0.04 2.02 2.25 1wfoA11 PRO 50 HG2 0.03 -0.00 0.02 -0.04 2.03 2.03 1wfoA11 PRO 50 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1wfoA11 PRO 50 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 1wfoA11 PRO 50 HD3 -0.08 0.16 0.18 -0.04 3.65 3.87 1wfoA11 PRO 51 HA 0.08 0.05 0.52 -0.51 4.44 4.59 1wfoA11 PRO 51 HB2 0.05 -0.04 -0.17 -0.04 2.28 2.09 1wfoA11 PRO 51 HB3 0.08 0.18 -0.26 -0.04 2.02 1.98 1wfoA11 PRO 51 HG2 0.06 -0.03 0.00 -0.04 2.03 2.03 1wfoA11 PRO 51 HG3 0.09 0.23 -0.10 -0.04 2.03 2.21 1wfoA11 PRO 51 HD2 0.16 0.07 0.13 -0.04 3.68 4.01 1wfoA11 PRO 51 HD3 0.28 0.18 0.16 -0.04 3.65 4.23 1wfoA11 ALA 52 H 0.05 0.18 0.17 -0.55 8.40 8.26 1wfoA11 ALA 52 HA 0.03 0.07 0.30 -0.75 4.34 3.99 1wfoA11 ALA 52 HB3 0.03 0.00 0.08 -0.04 1.41 1.49 1wfoA11 ALA 53 H 0.04 -0.03 -0.81 -0.55 8.40 7.06 1wfoA11 ALA 53 HA 0.02 0.17 0.96 -0.75 4.34 4.74 1wfoA11 ALA 53 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1wfoA11 PRO 54 HA 0.01 0.06 0.61 -0.51 4.44 4.61 1wfoA11 PRO 54 HB2 0.00 0.13 0.11 -0.04 2.28 2.49 1wfoA11 PRO 54 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1wfoA11 PRO 54 HG2 0.01 -0.11 0.12 -0.04 2.03 2.01 1wfoA11 PRO 54 HG3 0.03 0.09 0.06 -0.04 2.03 2.16 1wfoA11 PRO 54 HD2 0.01 -0.06 0.26 -0.04 3.68 3.85 1wfoA11 PRO 54 HD3 0.03 0.44 -0.30 -0.04 3.65 3.78 1wfoA11 ASN 55 H 0.00 0.08 -0.01 -0.55 8.53 8.06 1wfoA11 ASN 55 HA -0.01 -0.21 0.30 -0.75 4.76 4.09 1wfoA11 ASN 55 HB2 -0.01 0.50 0.14 -0.04 2.88 3.47 1wfoA11 ASN 55 HB3 -0.01 0.11 0.19 -0.04 2.79 3.04 1wfoA11 ASN 55 HD21 -0.00 0.25 -0.30 -0.04 7.03 6.94 1wfoA11 ASN 55 HD22 0.01 -0.00 -0.13 -0.04 7.74 7.58 1wfoA11 GLY 56 H -0.02 0.06 -0.40 -0.55 8.43 7.53 1wfoA11 GLY 56 HA2 -0.03 -0.07 0.31 -0.51 4.01 3.71 1wfoA11 GLY 56 HA3 -0.05 0.15 0.37 -0.51 4.01 3.97 1wfoA11 ILE 57 H -0.04 0.08 0.11 -0.55 8.25 7.86 1wfoA11 ILE 57 HA -0.02 0.10 0.63 -0.75 4.18 4.13 1wfoA11 ILE 57 HB -0.04 -0.05 0.18 -0.04 1.89 1.94 1wfoA11 ILE 57 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.41 1wfoA11 ILE 57 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 1wfoA11 ILE 57 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 1wfoA11 ILE 57 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1wfoA11 ILE 58 H -0.01 0.17 0.24 -0.55 8.25 8.11 1wfoA11 ILE 58 HA -0.12 0.09 0.44 -0.75 4.18 3.83 1wfoA11 ILE 58 HB 0.08 0.01 0.23 -0.04 1.89 2.16 1wfoA11 ILE 58 HG12 0.02 0.01 0.19 -0.04 1.49 1.67 1wfoA11 ILE 58 HG13 0.12 0.03 0.10 -0.04 1.21 1.42 1wfoA11 ILE 58 HG23 0.11 0.00 0.05 -0.04 0.93 1.05 1wfoA11 ILE 58 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.68 1wfoA11 LEU 59 H -0.18 1.10 0.65 -0.55 8.37 9.39 1wfoA11 LEU 59 HA -0.03 0.09 0.83 -0.75 4.35 4.49 1wfoA11 LEU 59 HB2 -0.18 0.00 -0.01 -0.04 1.64 1.41 1wfoA11 LEU 59 HB3 -0.07 -0.07 0.08 -0.04 1.64 1.54 1wfoA11 LEU 59 HG -0.14 0.17 0.15 -0.04 1.64 1.78 1wfoA11 LEU 59 HD13 -0.12 -0.03 -0.25 -0.04 0.93 0.50 1wfoA11 LEU 59 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1wfoA11 ALA 60 H -0.16 0.29 0.34 -0.55 8.40 8.33 1wfoA11 ALA 60 HA 0.20 -0.13 -0.07 -0.75 4.34 3.59 1wfoA11 ALA 60 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 1wfoA11 TYR 61 H 0.40 0.76 0.16 -0.55 8.29 9.06 1wfoA11 TYR 61 HA 0.34 0.17 1.09 -0.75 4.56 5.41 1wfoA11 TYR 61 HB2 0.30 -0.03 -0.07 -0.04 3.06 3.22 1wfoA11 TYR 61 HB3 0.13 -0.04 0.08 -0.04 2.98 3.11 1wfoA11 TYR 61 HD2 0.07 -0.10 -0.26 -0.04 7.15 6.81 1wfoA11 TYR 61 HE2 0.20 0.01 -0.11 -0.04 6.85 6.92 1wfoA11 GLN 62 H 0.30 0.53 0.38 -0.55 8.47 9.13 1wfoA11 GLN 62 HA -0.02 0.24 1.02 -0.75 4.36 4.85 1wfoA11 GLN 62 HB2 -1.11 0.01 -0.22 -0.04 2.15 0.79 1wfoA11 GLN 62 HB3 -0.56 -0.02 -0.04 -0.04 2.02 1.35 1wfoA11 GLN 62 HG2 -0.37 0.02 -0.37 -0.04 2.40 1.63 1wfoA11 GLN 62 HG3 -0.35 -0.02 -0.19 -0.04 2.39 1.79 1wfoA11 GLN 62 HE21 -0.42 0.02 -0.17 -0.04 6.97 6.35 1wfoA11 GLN 62 HE22 -0.53 -0.00 -0.12 -0.04 7.69 7.00 1wfoA11 ILE 63 H -0.21 0.71 0.29 -0.55 8.25 8.48 1wfoA11 ILE 63 HA -0.26 0.46 1.03 -0.75 4.18 4.66 1wfoA11 ILE 63 HB -0.50 -0.01 -0.04 -0.04 1.89 1.30 1wfoA11 ILE 63 HG12 -0.13 -0.03 -0.20 -0.04 1.49 1.09 1wfoA11 ILE 63 HG13 -0.47 0.13 -0.11 -0.04 1.21 0.72 1wfoA11 ILE 63 HG23 -0.70 -0.02 -0.20 -0.04 0.93 -0.03 1wfoA11 ILE 63 HD13 -0.78 -0.02 -0.24 -0.04 0.88 -0.19 1wfoA11 THR 64 H -0.20 0.53 0.24 -0.55 8.28 8.30 1wfoA11 THR 64 HA -0.40 0.13 0.87 -0.75 4.39 4.24 1wfoA11 THR 64 HB -0.24 -0.00 -0.08 -0.04 4.32 3.95 1wfoA11 THR 64 HG23 -0.25 -0.01 -0.18 -0.04 1.22 0.74 1wfoA11 HIS 65 H -0.77 0.35 -0.00 -0.55 8.41 7.44 1wfoA11 HIS 65 HA -0.32 0.36 0.89 -0.75 4.63 4.80 1wfoA11 HIS 65 HB2 0.00 -0.05 -0.14 -0.04 3.26 3.04 1wfoA11 HIS 65 HB3 -0.93 0.01 -0.19 -0.04 3.20 2.04 1wfoA11 HIS 65 HD2 -0.29 -0.04 -0.31 -0.04 6.97 6.29 1wfoA11 HIS 65 HE1 0.06 -0.06 0.05 -0.04 7.75 7.76 1wfoA11 ARG 66 H -0.13 0.29 0.09 -0.55 8.46 8.16 1wfoA11 ARG 66 HA -0.24 0.07 0.61 -0.75 4.34 4.04 1wfoA11 ARG 66 HB2 -0.15 0.07 -0.05 -0.04 1.90 1.73 1wfoA11 ARG 66 HB3 -0.15 -0.01 -0.08 -0.04 1.80 1.52 1wfoA11 ARG 66 HG2 -0.14 -0.03 -0.29 -0.04 1.67 1.17 1wfoA11 ARG 66 HG3 -0.12 -0.03 0.01 -0.04 1.67 1.49 1wfoA11 ARG 66 HD2 -0.10 0.01 -0.17 -0.04 3.22 2.91 1wfoA11 ARG 66 HD3 -0.10 -0.03 -0.15 -0.04 3.22 2.90 1wfoA11 LEU 67 H -0.43 0.11 0.10 -0.55 8.37 7.61 1wfoA11 LEU 67 HA -0.50 0.25 0.52 -0.75 4.35 3.86 1wfoA11 LEU 67 HB2 -0.19 -0.02 0.05 -0.04 1.64 1.44 1wfoA11 LEU 67 HB3 -0.14 -0.02 -0.14 -0.04 1.64 1.29 1wfoA11 LEU 67 HG -0.12 0.03 0.05 -0.04 1.64 1.57 1wfoA11 LEU 67 HD13 -0.03 0.03 0.07 -0.04 0.93 0.96 1wfoA11 LEU 67 HD23 -0.76 -0.01 0.04 -0.04 0.89 0.11 1wfoA11 ASN 68 H -0.11 0.91 0.39 -0.55 8.53 9.17 1wfoA11 ASN 68 HA -0.06 0.11 0.42 -0.75 4.76 4.48 1wfoA11 ASN 68 HB2 -0.00 -0.08 -0.13 -0.04 2.88 2.62 1wfoA11 ASN 68 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1wfoA11 ASN 68 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1wfoA11 ASN 68 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1wfoA11 THR 69 H -0.08 -0.01 -0.65 -0.55 8.28 6.99 1wfoA11 THR 69 HA -0.04 0.14 0.61 -0.75 4.39 4.35 1wfoA11 THR 69 HB -0.02 0.02 0.06 -0.04 4.32 4.33 1wfoA11 THR 69 HG23 -0.02 0.02 -0.35 -0.04 1.22 0.83 1wfoA11 THR 70 H -0.05 0.40 0.08 -0.55 8.28 8.16 1wfoA11 THR 70 HA -0.04 0.06 0.36 -0.75 4.39 4.02 1wfoA11 THR 70 HB -0.07 0.06 -0.44 -0.04 4.32 3.83 1wfoA11 THR 70 HG23 -0.08 0.03 -0.15 -0.04 1.22 0.97 1wfoA11 THR 71 H -0.04 0.26 0.22 -0.55 8.28 8.18 1wfoA11 THR 71 HA -0.04 0.16 0.77 -0.75 4.39 4.52 1wfoA11 THR 71 HB -0.03 0.00 0.03 -0.04 4.32 4.29 1wfoA11 THR 71 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.92 1wfoA11 ALA 72 H -0.04 0.13 0.01 -0.55 8.40 7.95 1wfoA11 ALA 72 HA -0.03 0.10 0.50 -0.75 4.34 4.17 1wfoA11 ALA 72 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1wfoA11 ASN 73 H -0.04 0.17 0.14 -0.55 8.53 8.25 1wfoA11 ASN 73 HA -0.03 0.05 0.39 -0.75 4.76 4.42 1wfoA11 ASN 73 HB2 -0.03 0.08 -0.40 -0.04 2.88 2.49 1wfoA11 ASN 73 HB3 -0.03 -0.01 -0.11 -0.04 2.79 2.60 1wfoA11 ASN 73 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 1wfoA11 ASN 73 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1wfoA11 THR 74 H -0.05 0.18 0.16 -0.55 8.28 8.02 1wfoA11 THR 74 HA -0.07 0.17 0.54 -0.75 4.39 4.27 1wfoA11 THR 74 HB -0.08 -0.04 0.14 -0.04 4.32 4.30 1wfoA11 THR 74 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 1wfoA11 ALA 75 H -0.11 0.25 0.14 -0.55 8.40 8.13 1wfoA11 ALA 75 HA -0.12 0.17 0.94 -0.75 4.34 4.58 1wfoA11 ALA 75 HB3 -0.16 0.03 -0.15 -0.04 1.41 1.08 1wfoA11 THR 76 H -0.15 0.23 0.15 -0.55 8.28 7.96 1wfoA11 THR 76 HA -0.13 0.05 0.55 -0.75 4.39 4.11 1wfoA11 THR 76 HB -0.05 0.05 0.27 -0.04 4.32 4.54 1wfoA11 THR 76 HG23 0.05 0.03 -0.00 -0.04 1.22 1.26 1wfoA11 VAL 77 H -0.20 0.26 0.37 -0.55 8.24 8.12 1wfoA11 VAL 77 HA -0.41 0.21 0.84 -0.75 4.13 4.02 1wfoA11 VAL 77 HB -0.28 -0.02 -0.14 -0.04 2.12 1.64 1wfoA11 VAL 77 HG13 -0.23 -0.01 -0.04 -0.04 0.97 0.64 1wfoA11 VAL 77 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.49 1wfoA11 GLU 78 H -0.20 0.47 0.25 -0.55 8.60 8.57 1wfoA11 GLU 78 HA -0.02 0.14 0.91 -0.75 4.29 4.56 1wfoA11 GLU 78 HB2 0.12 0.05 -0.06 -0.04 2.09 2.16 1wfoA11 GLU 78 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1wfoA11 GLU 78 HG2 0.14 -0.07 -0.26 -0.04 2.34 2.12 1wfoA11 GLU 78 HG3 0.10 0.10 -0.09 -0.04 2.34 2.41 1wfoA11 VAL 79 H 0.04 0.14 0.17 -0.55 8.24 8.04 1wfoA11 VAL 79 HA 0.11 0.22 0.96 -0.75 4.13 4.67 1wfoA11 VAL 79 HB 0.10 -0.07 0.17 -0.04 2.12 2.28 1wfoA11 VAL 79 HG13 0.21 0.04 -0.09 -0.04 0.97 1.09 1wfoA11 VAL 79 HG23 0.19 -0.00 -0.04 -0.04 0.95 1.06 1wfoA11 LEU 80 H 0.28 0.87 0.28 -0.55 8.37 9.25 1wfoA11 LEU 80 HA 0.21 0.19 0.93 -0.75 4.35 4.92 1wfoA11 LEU 80 HB2 0.34 -0.02 -0.07 -0.04 1.64 1.85 1wfoA11 LEU 80 HB3 0.34 -0.03 0.10 -0.04 1.64 2.01 1wfoA11 LEU 80 HG 0.18 0.03 -0.43 -0.04 1.64 1.38 1wfoA11 LEU 80 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.72 1wfoA11 LEU 80 HD23 0.45 -0.01 -0.00 -0.04 0.89 1.29 1wfoA11 ALA 81 H 0.19 0.10 0.15 -0.55 8.40 8.30 1wfoA11 ALA 81 HA 0.15 0.27 0.65 -0.75 4.34 4.66 1wfoA11 ALA 81 HB3 0.10 -0.01 0.08 -0.04 1.41 1.53 1wfoA11 PRO 82 HA 0.42 0.10 0.30 -0.51 4.44 4.76 1wfoA11 PRO 82 HB2 0.10 0.04 -0.05 -0.04 2.28 2.33 1wfoA11 PRO 82 HB3 0.09 -0.16 -0.81 -0.04 2.02 1.10 1wfoA11 PRO 82 HG2 0.06 -0.03 -0.02 -0.04 2.03 2.00 1wfoA11 PRO 82 HG3 0.04 0.22 -0.08 -0.04 2.03 2.18 1wfoA11 PRO 82 HD2 0.08 0.01 0.16 -0.04 3.68 3.89 1wfoA11 PRO 82 HD3 0.10 0.33 0.26 -0.04 3.65 4.29 1wfoA11 SER 83 H 0.09 -0.01 -0.65 -0.55 8.46 7.34 1wfoA11 SER 83 HA -0.01 0.28 0.84 -0.75 4.49 4.85 1wfoA11 SER 83 HB2 -0.02 0.01 0.12 -0.04 3.95 4.03 1wfoA11 SER 83 HB3 0.02 0.02 -0.08 -0.04 3.93 3.85 1wfoA11 ALA 84 H -0.04 0.33 -0.39 -0.55 8.40 7.76 1wfoA11 ALA 84 HA -0.15 0.11 0.89 -0.75 4.34 4.44 1wfoA11 ALA 84 HB3 0.21 0.02 0.03 -0.04 1.41 1.62 1wfoA11 ARG 85 H -0.46 0.13 0.17 -0.55 8.46 7.74 1wfoA11 ARG 85 HA -1.29 0.24 0.79 -0.75 4.34 3.33 1wfoA11 ARG 85 HB2 -0.37 -0.05 0.08 -0.04 1.90 1.51 1wfoA11 ARG 85 HB3 -0.45 0.06 0.09 -0.04 1.80 1.46 1wfoA11 ARG 85 HG2 -0.42 0.04 -0.15 -0.04 1.67 1.10 1wfoA11 ARG 85 HG3 -0.25 -0.04 -0.09 -0.04 1.67 1.25 1wfoA11 ARG 85 HD2 -0.26 0.08 0.11 -0.04 3.22 3.10 1wfoA11 ARG 85 HD3 -0.21 -0.03 0.12 -0.04 3.22 3.07 1wfoA11 GLN 86 H -0.67 0.09 0.15 -0.55 8.47 7.50 1wfoA11 GLN 86 HA -0.46 0.12 0.78 -0.75 4.36 4.05 1wfoA11 GLN 86 HB2 -0.07 0.27 0.15 -0.04 2.15 2.45 1wfoA11 GLN 86 HB3 -0.25 0.02 -0.08 -0.04 2.02 1.67 1wfoA11 GLN 86 HG2 -0.19 -0.14 0.04 -0.04 2.40 2.07 1wfoA11 GLN 86 HG3 -0.08 0.01 -0.20 -0.04 2.39 2.08 1wfoA11 GLN 86 HE21 -0.07 0.03 -0.10 -0.04 6.97 6.78 1wfoA11 GLN 86 HE22 -0.08 -0.02 -0.06 -0.04 7.69 7.49 1wfoA11 TYR 87 H 0.41 0.60 0.25 -0.55 8.29 9.00 1wfoA11 TYR 87 HA 0.19 0.11 0.75 -0.75 4.56 4.86 1wfoA11 TYR 87 HB2 0.59 0.04 -0.24 -0.04 3.06 3.42 1wfoA11 TYR 87 HB3 0.49 -0.02 -0.11 -0.04 2.98 3.30 1wfoA11 TYR 87 HD2 0.31 -0.05 -0.22 -0.04 7.15 7.15 1wfoA11 TYR 87 HE2 0.07 -0.05 -0.17 -0.04 6.85 6.65 1wfoA11 THR 88 H -0.59 0.18 0.13 -0.55 8.28 7.45 1wfoA11 THR 88 HA -0.14 0.25 1.13 -0.75 4.39 4.88 1wfoA11 THR 88 HB -0.21 -0.05 0.10 -0.04 4.32 4.11 1wfoA11 THR 88 HG23 -0.09 0.07 -0.06 -0.04 1.22 1.10 1wfoA11 ALA 89 H -0.02 0.42 0.08 -0.55 8.40 8.33 1wfoA11 ALA 89 HA -0.14 0.18 0.82 -0.75 4.34 4.44 1wfoA11 ALA 89 HB3 0.23 -0.01 -0.10 -0.04 1.41 1.48 1wfoA11 THR 90 H -0.08 0.26 0.13 -0.55 8.28 8.05 1wfoA11 THR 90 HA -0.05 0.20 0.84 -0.75 4.39 4.62 1wfoA11 THR 90 HB -0.02 0.01 0.06 -0.04 4.32 4.32 1wfoA11 THR 90 HG23 -0.06 0.04 -0.23 -0.04 1.22 0.93 1wfoA11 GLY 91 H -0.03 0.48 0.19 -0.55 8.43 8.53 1wfoA11 GLY 91 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1wfoA11 GLY 91 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 1wfoA11 LEU 92 H -0.07 0.00 0.03 -0.55 8.37 7.79 1wfoA11 LEU 92 HA 0.06 0.18 0.85 -0.75 4.35 4.69 1wfoA11 LEU 92 HB2 -0.40 0.12 -0.14 -0.04 1.64 1.17 1wfoA11 LEU 92 HB3 -1.60 -0.00 -0.10 -0.04 1.64 -0.10 1wfoA11 LEU 92 HG -0.15 -0.13 -0.88 -0.04 1.64 0.44 1wfoA11 LEU 92 HD13 -0.11 0.06 -0.34 -0.04 0.93 0.50 1wfoA11 LEU 92 HD23 -0.20 0.02 -0.26 -0.04 0.89 0.40 1wfoA11 LYS 93 H 0.50 0.07 0.08 -0.55 8.42 8.51 1wfoA11 LYS 93 HA 0.09 0.10 0.47 -0.75 4.32 4.23 1wfoA11 LYS 93 HB2 0.26 -0.09 0.15 -0.04 1.87 2.15 1wfoA11 LYS 93 HB3 0.17 0.06 -0.01 -0.04 1.79 1.96 1wfoA11 LYS 93 HG2 0.07 0.07 0.04 -0.04 1.46 1.60 1wfoA11 LYS 93 HG3 0.09 -0.03 0.00 -0.04 1.46 1.48 1wfoA11 LYS 93 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1wfoA11 LYS 93 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 1wfoA11 LYS 93 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 1wfoA11 LYS 93 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1wfoA11 PRO 94 HA 0.01 0.15 0.55 -0.51 4.44 4.64 1wfoA11 PRO 94 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1wfoA11 PRO 94 HB3 -0.00 -0.13 0.05 -0.04 2.02 1.90 1wfoA11 PRO 94 HG2 0.02 0.02 0.03 -0.04 2.03 2.05 1wfoA11 PRO 94 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1wfoA11 PRO 94 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 1wfoA11 PRO 94 HD3 0.03 0.23 0.24 -0.04 3.65 4.11 1wfoA11 GLU 95 H 0.01 0.60 0.32 -0.55 8.60 8.99 1wfoA11 GLU 95 HA 0.02 0.07 0.43 -0.75 4.29 4.05 1wfoA11 GLU 95 HB2 0.02 0.10 -0.18 -0.04 2.09 1.99 1wfoA11 GLU 95 HB3 0.02 -0.02 0.25 -0.04 1.99 2.19 1wfoA11 GLU 95 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 1wfoA11 GLU 95 HG3 0.01 0.03 0.15 -0.04 2.34 2.48 1wfoA11 SER 96 H 0.07 0.09 -0.16 -0.55 8.46 7.92 1wfoA11 SER 96 HA 0.05 0.21 0.85 -0.75 4.49 4.84 1wfoA11 SER 96 HB2 0.16 0.25 -0.27 -0.04 3.95 4.06 1wfoA11 SER 96 HB3 0.14 -0.13 0.05 -0.04 3.93 3.95 1wfoA11 VAL 97 H 0.05 0.17 0.16 -0.55 8.24 8.08 1wfoA11 VAL 97 HA 0.10 0.24 0.89 -0.75 4.13 4.60 1wfoA11 VAL 97 HB 0.01 -0.09 0.07 -0.04 2.12 2.08 1wfoA11 VAL 97 HG13 0.03 0.02 -0.21 -0.04 0.97 0.77 1wfoA11 VAL 97 HG23 0.02 0.01 -0.35 -0.04 0.95 0.58 1wfoA11 TYR 98 H 0.24 0.72 0.18 -0.55 8.29 8.88 1wfoA11 TYR 98 HA 0.04 0.13 0.81 -0.75 4.56 4.79 1wfoA11 TYR 98 HB2 0.17 0.26 0.12 -0.04 3.06 3.57 1wfoA11 TYR 98 HB3 0.22 0.01 -0.15 -0.04 2.98 3.02 1wfoA11 TYR 98 HD2 0.00 -0.04 -0.33 -0.04 7.15 6.74 1wfoA11 TYR 98 HE2 0.05 0.14 -0.05 -0.04 6.85 6.95 1wfoA11 LEU 99 H -0.00 0.45 0.10 -0.55 8.37 8.37 1wfoA11 LEU 99 HA 0.19 0.14 0.74 -0.75 4.35 4.67 1wfoA11 LEU 99 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 1wfoA11 LEU 99 HB3 -0.01 0.09 0.10 -0.04 1.64 1.78 1wfoA11 LEU 99 HG 0.01 0.00 -0.13 -0.04 1.64 1.49 1wfoA11 LEU 99 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.56 1wfoA11 LEU 99 HD23 0.10 0.02 -0.31 -0.04 0.89 0.66 1wfoA11 PHE 100 H 0.50 1.12 0.37 -0.55 8.34 9.78 1wfoA11 PHE 100 HA 0.12 0.35 0.83 -0.75 4.62 5.16 1wfoA11 PHE 100 HB2 0.40 0.18 0.22 -0.04 3.15 3.91 1wfoA11 PHE 100 HB3 0.11 -0.03 -0.06 -0.04 3.06 3.04 1wfoA11 PHE 100 HD2 0.21 0.07 -0.19 -0.04 7.28 7.33 1wfoA11 PHE 100 HE2 0.27 -0.01 -0.19 -0.04 7.38 7.41 1wfoA11 PHE 100 HZ 0.10 -0.07 -0.16 -0.04 7.32 7.15 1wfoA11 ARG 101 H -0.06 0.54 0.30 -0.55 8.46 8.70 1wfoA11 ARG 101 HA 0.00 0.32 0.93 -0.75 4.34 4.83 1wfoA11 ARG 101 HB2 -0.07 0.02 -0.02 -0.04 1.90 1.79 1wfoA11 ARG 101 HB3 -0.12 -0.11 0.09 -0.04 1.80 1.61 1wfoA11 ARG 101 HG2 -0.07 0.01 -0.24 -0.04 1.67 1.33 1wfoA11 ARG 101 HG3 -0.03 0.06 -0.33 -0.04 1.67 1.33 1wfoA11 ARG 101 HD2 -0.03 0.02 -0.14 -0.04 3.22 3.03 1wfoA11 ARG 101 HD3 -0.04 -0.03 -0.15 -0.04 3.22 2.97 1wfoA11 ILE 102 H -0.07 0.73 0.32 -0.55 8.25 8.68 1wfoA11 ILE 102 HA -0.29 0.38 1.06 -0.75 4.18 4.58 1wfoA11 ILE 102 HB -0.23 0.03 0.17 -0.04 1.89 1.81 1wfoA11 ILE 102 HG12 -1.16 -0.02 -0.14 -0.04 1.49 0.13 1wfoA11 ILE 102 HG13 -0.27 -0.09 -0.34 -0.04 1.21 0.48 1wfoA11 ILE 102 HG23 -0.83 -0.01 -0.14 -0.04 0.93 -0.09 1wfoA11 ILE 102 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.53 1wfoA11 THR 103 H -0.01 0.32 0.43 -0.55 8.28 8.48 1wfoA11 THR 103 HA 0.05 0.24 0.79 -0.75 4.39 4.71 1wfoA11 THR 103 HB 0.17 -0.12 -0.07 -0.04 4.32 4.26 1wfoA11 THR 103 HG23 0.20 -0.03 -0.05 -0.04 1.22 1.30 1wfoA11 ALA 104 H -0.03 0.32 0.22 -0.55 8.40 8.37 1wfoA11 ALA 104 HA -0.85 0.24 1.25 -0.75 4.34 4.22 1wfoA11 ALA 104 HB3 -0.65 0.00 0.07 -0.04 1.41 0.79 1wfoA11 GLN 105 H -0.69 1.07 0.41 -0.55 8.47 8.72 1wfoA11 GLN 105 HA -1.30 0.33 1.04 -0.75 4.36 3.67 1wfoA11 GLN 105 HB2 -2.97 -0.02 -0.17 -0.04 2.15 -1.05 1wfoA11 GLN 105 HB3 -0.75 -0.10 0.03 -0.04 2.02 1.15 1wfoA11 GLN 105 HG2 -0.84 0.14 -0.02 -0.04 2.40 1.64 1wfoA11 GLN 105 HG3 -1.79 -0.05 -0.13 -0.04 2.39 0.38 1wfoA11 GLN 105 HE21 0.29 -0.01 -0.11 -0.04 6.97 7.09 1wfoA11 GLN 105 HE22 0.07 -0.01 -0.09 -0.04 7.69 7.62 1wfoA11 THR 106 H -0.46 0.67 0.40 -0.55 8.28 8.34 1wfoA11 THR 106 HA -0.20 0.38 0.95 -0.75 4.39 4.76 1wfoA11 THR 106 HB -0.12 -0.21 0.13 -0.04 4.32 4.08 1wfoA11 THR 106 HG23 -0.16 0.06 -0.50 -0.04 1.22 0.58 1wfoA11 ARG 107 H -0.10 0.13 0.18 -0.55 8.46 8.12 1wfoA11 ARG 107 HA -0.09 0.17 0.48 -0.75 4.34 4.14 1wfoA11 ARG 107 HB2 -0.04 0.04 0.14 -0.04 1.90 1.99 1wfoA11 ARG 107 HB3 -0.05 0.01 0.14 -0.04 1.80 1.86 1wfoA11 ARG 107 HG2 -0.06 -0.11 0.10 -0.04 1.67 1.57 1wfoA11 ARG 107 HG3 -0.04 0.07 -0.26 -0.04 1.67 1.39 1wfoA11 ARG 107 HD2 -0.03 0.03 0.03 -0.04 3.22 3.20 1wfoA11 ARG 107 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.11 1wfoA11 LYS 108 H -0.10 -0.08 -0.37 -0.55 8.42 7.31 1wfoA11 LYS 108 HA -0.04 0.21 0.78 -0.75 4.32 4.52 1wfoA11 LYS 108 HB2 -0.06 -0.01 -0.02 -0.04 1.87 1.74 1wfoA11 LYS 108 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 1wfoA11 LYS 108 HG2 -0.05 -0.11 -0.10 -0.04 1.46 1.15 1wfoA11 LYS 108 HG3 -0.03 -0.01 -0.13 -0.04 1.46 1.24 1wfoA11 LYS 108 HD2 -0.03 0.11 -0.36 -0.04 1.69 1.37 1wfoA11 LYS 108 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1wfoA11 LYS 108 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1wfoA11 LYS 108 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 1wfoA11 GLY 109 H -0.17 -0.03 -0.07 -0.55 8.43 7.62 1wfoA11 GLY 109 HA2 -0.16 0.09 0.24 -0.51 4.01 3.67 1wfoA11 GLY 109 HA3 -0.02 0.16 0.74 -0.51 4.01 4.38 1wfoA11 TRP 110 H 0.20 0.21 0.12 -0.55 7.97 7.95 1wfoA11 TRP 110 HA -0.08 0.36 1.09 -0.75 4.62 5.24 1wfoA11 TRP 110 HB2 -0.05 -0.04 0.15 -0.04 3.23 3.25 1wfoA11 TRP 110 HB3 -0.07 0.10 -0.01 -0.04 3.23 3.21 1wfoA11 TRP 110 HD1 -0.04 -0.02 -0.05 -0.04 7.22 7.07 1wfoA11 TRP 110 HE1 -0.03 -0.00 -0.11 -0.04 10.20 10.02 1wfoA11 TRP 110 HE3 -0.12 0.06 -0.36 -0.04 7.59 7.13 1wfoA11 TRP 110 HZ2 -0.02 -0.00 -0.16 -0.04 7.44 7.22 1wfoA11 TRP 110 HZ3 -0.11 0.02 -0.55 -0.04 7.13 6.45 1wfoA11 TRP 110 HH2 -0.01 0.24 -0.52 -0.04 7.19 6.86 1wfoA11 GLY 111 H 0.01 0.26 0.20 -0.55 8.43 8.35 1wfoA11 GLY 111 HA2 0.03 -0.01 0.44 -0.51 4.01 3.96 1wfoA11 GLY 111 HA3 0.01 0.27 0.40 -0.51 4.01 4.17 1wfoA11 GLU 112 H 0.02 0.32 0.10 -0.55 8.60 8.50 1wfoA11 GLU 112 HA 0.03 0.02 0.30 -0.75 4.29 3.88 1wfoA11 GLU 112 HB2 0.03 -0.03 -0.10 -0.04 2.09 1.95 1wfoA11 GLU 112 HB3 0.03 -0.05 -0.19 -0.04 1.99 1.74 1wfoA11 GLU 112 HG2 0.02 -0.01 0.05 -0.04 2.34 2.37 1wfoA11 GLU 112 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1wfoA11 ALA 113 H 0.02 0.15 0.15 -0.55 8.40 8.16 1wfoA11 ALA 113 HA 0.02 0.37 0.98 -0.75 4.34 4.96 1wfoA11 ALA 113 HB3 -0.02 -0.00 -0.13 -0.04 1.41 1.22 1wfoA11 ALA 114 H 0.00 0.55 0.31 -0.55 8.40 8.72 1wfoA11 ALA 114 HA 0.03 0.04 0.76 -0.75 4.34 4.42 1wfoA11 ALA 114 HB3 0.04 -0.04 0.13 -0.04 1.41 1.50 1wfoA11 GLU 115 H 0.04 0.16 0.23 -0.55 8.60 8.48 1wfoA11 GLU 115 HA 0.06 0.29 0.87 -0.75 4.29 4.76 1wfoA11 GLU 115 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 1wfoA11 GLU 115 HB3 0.05 -0.04 -0.10 -0.04 1.99 1.86 1wfoA11 GLU 115 HG2 0.02 0.02 -0.21 -0.04 2.34 2.12 1wfoA11 GLU 115 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 1wfoA11 ALA 116 H 0.20 0.69 0.26 -0.55 8.40 9.00 1wfoA11 ALA 116 HA 0.18 0.12 0.93 -0.75 4.34 4.82 1wfoA11 ALA 116 HB3 0.30 0.01 -0.06 -0.04 1.41 1.62 1wfoA11 LEU 117 H 0.14 0.17 0.14 -0.55 8.37 8.27 1wfoA11 LEU 117 HA 0.15 0.28 0.89 -0.75 4.35 4.91 1wfoA11 LEU 117 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1wfoA11 LEU 117 HB3 0.03 -0.03 -0.11 -0.04 1.64 1.49 1wfoA11 LEU 117 HG 0.08 -0.05 -0.21 -0.04 1.64 1.42 1wfoA11 LEU 117 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 1wfoA11 LEU 117 HD23 0.04 0.00 -0.25 -0.04 0.89 0.64 1wfoA11 VAL 118 H 0.02 0.72 0.34 -0.55 8.24 8.77 1wfoA11 VAL 118 HA -0.45 0.13 0.85 -0.75 4.13 3.91 1wfoA11 VAL 118 HB -3.07 0.03 -0.23 -0.04 2.12 -1.19 1wfoA11 VAL 118 HG13 -0.17 -0.01 0.01 -0.04 0.97 0.76 1wfoA11 VAL 118 HG23 -0.66 0.04 -0.13 -0.04 0.95 0.16 1wfoA11 VAL 119 H -0.15 0.17 0.12 -0.55 8.24 7.83 1wfoA11 VAL 119 HA 0.03 0.21 0.94 -0.75 4.13 4.56 1wfoA11 VAL 119 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1wfoA11 VAL 119 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.71 1wfoA11 VAL 119 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1wfoA11 THR 120 H 0.03 0.26 0.20 -0.55 8.28 8.22 1wfoA11 THR 120 HA -0.05 0.24 0.70 -0.75 4.39 4.53 1wfoA11 THR 120 HB -0.06 0.11 0.22 -0.04 4.32 4.55 1wfoA11 THR 120 HG23 -0.20 -0.04 -0.16 -0.04 1.22 0.78 1wfoA11 THR 121 H -0.03 0.49 -0.07 -0.55 8.28 8.13 1wfoA11 THR 121 HA -0.01 -0.09 0.37 -0.75 4.39 3.91 1wfoA11 THR 121 HB -0.00 0.15 -0.04 -0.04 4.32 4.38 1wfoA11 THR 121 HG23 -0.01 0.08 -0.25 -0.04 1.22 0.99 1wfoA11 GLU 122 H -0.01 0.01 0.17 -0.55 8.60 8.24 1wfoA11 GLU 122 HA -0.01 0.21 0.74 -0.75 4.29 4.47 1wfoA11 GLU 122 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.14 1wfoA11 GLU 122 HB3 -0.01 0.04 0.06 -0.04 1.99 2.05 1wfoA11 GLU 122 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 1wfoA11 GLU 122 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 1wfoA11 LYS 123 H -0.00 -0.11 0.09 -0.55 8.42 7.85 1wfoA11 LYS 123 HA -0.00 0.02 0.48 -0.75 4.32 4.07 1wfoA11 LYS 123 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 1wfoA11 LYS 123 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.81 1wfoA11 LYS 123 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.25 1wfoA11 LYS 123 HG3 -0.00 0.06 -0.15 -0.04 1.46 1.33 1wfoA11 LYS 123 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1wfoA11 LYS 123 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1wfoA11 LYS 123 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1wfoA11 LYS 123 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.92 1wfoA11 ARG 124 H -0.00 -0.00 0.15 -0.55 8.46 8.06 1wfoA11 ARG 124 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1wfoA11 ARG 124 HB2 -0.00 -0.02 -0.52 -0.04 1.90 1.31 1wfoA11 ARG 124 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 1wfoA11 ARG 124 HG2 0.00 0.03 0.12 -0.04 1.67 1.78 1wfoA11 ARG 124 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.56 1wfoA11 ARG 124 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 1wfoA11 ARG 124 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 1wfoA11 SER 125 H 0.00 0.05 0.12 -0.55 8.46 8.09 1wfoA11 SER 125 HA 0.01 -0.02 0.41 -0.75 4.49 4.14 1wfoA11 SER 125 HB2 -0.01 0.11 -0.42 -0.04 3.95 3.59 1wfoA11 SER 125 HB3 0.00 0.04 0.31 -0.04 3.93 4.24 1wfoA11 GLY 126 H 0.01 0.12 -0.08 -0.55 8.43 7.94 1wfoA11 GLY 126 HA2 0.00 0.07 0.41 -0.51 4.01 3.99 1wfoA11 GLY 126 HA3 0.00 0.14 0.56 -0.51 4.01 4.20 1wfoA11 PRO 127 HA 0.00 0.02 0.60 -0.51 4.44 4.56 1wfoA11 PRO 127 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 1wfoA11 PRO 127 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1wfoA11 PRO 127 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1wfoA11 PRO 127 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1wfoA11 PRO 127 HD2 0.00 0.02 -0.14 -0.04 3.68 3.52 1wfoA11 PRO 127 HD3 -0.00 0.21 -0.01 -0.04 3.65 3.82 1wfoA11 SER 128 H 0.00 0.19 0.27 -0.55 8.46 8.38 1wfoA11 SER 128 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1wfoA11 SER 128 HB2 0.00 -0.02 -0.33 -0.04 3.95 3.56 1wfoA11 SER 128 HB3 0.00 0.08 -0.04 -0.04 3.93 3.94 1wfoA11 SER 129 H 0.01 -0.05 0.13 -0.55 8.46 8.00 1wfoA11 SER 129 HA 0.01 0.27 0.94 -0.75 4.49 4.97 1wfoA11 SER 129 HB2 0.02 0.03 -0.00 -0.04 3.95 3.95 1wfoA11 SER 129 HB3 0.02 0.10 -0.08 -0.04 3.93 3.93 1wfoA11 GLY 130 H 0.01 0.05 0.10 -0.55 8.43 8.04 1wfoA11 GLY 130 HA2 0.01 0.05 0.17 -0.51 4.01 3.73 1wfoA11 GLY 130 HA3 0.01 0.29 0.72 -0.51 4.01 4.53