============================================================================= 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 16.607 4.626 -16.081 -99.200 -91.000 PHE 36 1.000 -5.440 -3.252 -11.132 -99.200 -91.000 TRP 48 1.040 4.170 -3.410 -6.707 -99.200 -91.000 TRP6 48 1.020 2.627 -4.676 -5.470 -99.200 -91.000 TYR 61 0.840 7.515 -1.851 -3.198 -99.200 -91.000 HIS 65 0.900 -8.858 -1.261 -0.686 -99.200 -91.000 TYR 87 0.840 -3.115 -5.717 -1.222 -99.200 -91.000 TYR 98 0.840 -12.800 -0.915 -4.416 -99.200 -91.000 PHE 100 1.000 -6.244 -2.297 -6.051 -99.200 -91.000 TRP 110 1.040 5.595 5.252 3.036 -99.200 -91.000 TRP6 110 1.020 5.217 3.093 2.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfoA12 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 1wfoA12 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.58 1wfoA12 SER 2 H -0.00 0.20 0.11 -0.55 8.46 8.22 1wfoA12 SER 2 HA -0.00 0.04 0.41 -0.75 4.49 4.18 1wfoA12 SER 2 HB2 -0.00 0.09 -0.45 -0.04 3.95 3.55 1wfoA12 SER 2 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.74 1wfoA12 SER 3 H -0.00 0.34 0.23 -0.55 8.46 8.48 1wfoA12 SER 3 HA -0.00 0.10 0.44 -0.75 4.49 4.27 1wfoA12 SER 3 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.00 1wfoA12 SER 3 HB3 -0.00 0.19 -0.03 -0.04 3.93 4.04 1wfoA12 GLY 4 H -0.00 0.27 0.18 -0.55 8.43 8.33 1wfoA12 GLY 4 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1wfoA12 GLY 4 HA3 -0.00 0.09 0.42 -0.51 4.01 4.00 1wfoA12 SER 5 H -0.00 0.33 0.23 -0.55 8.46 8.47 1wfoA12 SER 5 HA -0.00 0.07 0.42 -0.75 4.49 4.22 1wfoA12 SER 5 HB2 -0.01 0.08 -0.33 -0.04 3.95 3.66 1wfoA12 SER 5 HB3 -0.01 -0.01 -0.11 -0.04 3.93 3.77 1wfoA12 SER 6 H -0.01 0.34 0.24 -0.55 8.46 8.48 1wfoA12 SER 6 HA -0.01 0.13 0.52 -0.75 4.49 4.37 1wfoA12 SER 6 HB2 -0.01 0.09 -0.23 -0.04 3.95 3.76 1wfoA12 SER 6 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.79 1wfoA12 GLY 7 H -0.01 0.23 0.16 -0.55 8.43 8.26 1wfoA12 GLY 7 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1wfoA12 GLY 7 HA3 -0.01 0.14 0.58 -0.51 4.01 4.21 1wfoA12 ARG 8 H -0.01 0.16 -0.01 -0.55 8.46 8.05 1wfoA12 ARG 8 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1wfoA12 ARG 8 HB2 -0.01 -0.09 -0.30 -0.04 1.90 1.46 1wfoA12 ARG 8 HB3 -0.01 0.01 0.04 -0.04 1.80 1.79 1wfoA12 ARG 8 HG2 -0.02 0.01 0.19 -0.04 1.67 1.81 1wfoA12 ARG 8 HG3 -0.01 0.04 0.11 -0.04 1.67 1.76 1wfoA12 ARG 8 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1wfoA12 ARG 8 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1wfoA12 ILE 9 H -0.02 0.20 0.14 -0.55 8.25 8.02 1wfoA12 ILE 9 HA -0.01 0.20 1.01 -0.75 4.18 4.62 1wfoA12 ILE 9 HB -0.01 -0.00 0.11 -0.04 1.89 1.95 1wfoA12 ILE 9 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.50 1wfoA12 ILE 9 HG13 -0.01 -0.17 -0.21 -0.04 1.21 0.78 1wfoA12 ILE 9 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1wfoA12 ILE 9 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1wfoA12 GLY 10 H -0.01 0.30 0.21 -0.55 8.43 8.39 1wfoA12 GLY 10 HA2 -0.02 0.09 0.49 -0.51 4.01 4.06 1wfoA12 GLY 10 HA3 -0.02 0.07 0.29 -0.51 4.01 3.84 1wfoA12 ASP 11 H -0.02 0.37 0.22 -0.55 8.40 8.42 1wfoA12 ASP 11 HA -0.01 0.10 0.45 -0.75 4.63 4.42 1wfoA12 ASP 11 HB2 -0.01 -0.05 -0.39 -0.04 2.71 2.22 1wfoA12 ASP 11 HB3 -0.01 0.00 -0.11 -0.04 2.70 2.54 1wfoA12 GLY 12 H -0.01 0.11 0.06 -0.55 8.43 8.05 1wfoA12 GLY 12 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.80 1wfoA12 GLY 12 HA3 -0.01 0.24 0.82 -0.51 4.01 4.55 1wfoA12 SER 13 H 0.01 0.10 -0.03 -0.55 8.46 7.99 1wfoA12 SER 13 HA 0.00 0.19 0.49 -0.75 4.49 4.42 1wfoA12 SER 13 HB2 0.00 -0.12 -0.26 -0.04 3.95 3.53 1wfoA12 SER 13 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1wfoA12 PRO 14 HA 0.03 -0.02 0.60 -0.51 4.44 4.54 1wfoA12 PRO 14 HB2 0.01 0.09 -0.03 -0.04 2.28 2.32 1wfoA12 PRO 14 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1wfoA12 PRO 14 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 1wfoA12 PRO 14 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 1wfoA12 PRO 14 HD2 0.00 0.16 0.11 -0.04 3.68 3.92 1wfoA12 PRO 14 HD3 0.00 0.05 0.01 -0.04 3.65 3.67 1wfoA12 SER 15 H 0.06 -0.02 0.22 -0.55 8.46 8.17 1wfoA12 SER 15 HA 0.04 0.24 0.98 -0.75 4.49 5.00 1wfoA12 SER 15 HB2 0.03 -0.06 0.15 -0.04 3.95 4.03 1wfoA12 SER 15 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 1wfoA12 HIS 16 H 0.10 -0.06 0.13 -0.55 8.41 8.03 1wfoA12 HIS 16 HA 0.01 -0.02 0.41 -0.75 4.63 4.27 1wfoA12 HIS 16 HB2 0.01 -0.14 -0.33 -0.04 3.26 2.77 1wfoA12 HIS 16 HB3 0.01 0.21 0.08 -0.04 3.20 3.46 1wfoA12 HIS 16 HD2 0.01 -0.07 0.04 -0.04 6.97 6.91 1wfoA12 HIS 16 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1wfoA12 PRO 17 HA -0.05 0.13 0.50 -0.51 4.44 4.51 1wfoA12 PRO 17 HB2 -0.10 0.10 -0.06 -0.04 2.28 2.17 1wfoA12 PRO 17 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1wfoA12 PRO 17 HG2 -0.32 0.04 0.00 -0.04 2.03 1.71 1wfoA12 PRO 17 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 1wfoA12 PRO 17 HD2 -1.56 0.11 0.17 -0.04 3.68 2.36 1wfoA12 PRO 17 HD3 -0.37 0.03 0.19 -0.04 3.65 3.47 1wfoA12 PRO 18 HA 0.02 0.10 0.57 -0.51 4.44 4.62 1wfoA12 PRO 18 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1wfoA12 PRO 18 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1wfoA12 PRO 18 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.08 1wfoA12 PRO 18 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1wfoA12 PRO 18 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1wfoA12 PRO 18 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 1wfoA12 ILE 19 H 0.03 0.18 0.20 -0.55 8.25 8.12 1wfoA12 ILE 19 HA 0.01 0.12 0.67 -0.75 4.18 4.23 1wfoA12 ILE 19 HB 0.05 0.01 0.09 -0.04 1.89 1.99 1wfoA12 ILE 19 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.39 1wfoA12 ILE 19 HG13 0.03 0.14 -0.17 -0.04 1.21 1.17 1wfoA12 ILE 19 HG23 0.03 -0.04 -0.10 -0.04 0.93 0.77 1wfoA12 ILE 19 HD13 0.18 0.00 -0.02 -0.04 0.88 1.00 1wfoA12 LEU 20 H 0.01 0.19 0.01 -0.55 8.37 8.03 1wfoA12 LEU 20 HA 0.01 0.17 0.84 -0.75 4.35 4.61 1wfoA12 LEU 20 HB2 0.00 0.07 -0.16 -0.04 1.64 1.51 1wfoA12 LEU 20 HB3 0.00 0.00 0.14 -0.04 1.64 1.74 1wfoA12 LEU 20 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1wfoA12 LEU 20 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1wfoA12 LEU 20 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1wfoA12 GLU 21 H 0.01 0.19 -0.25 -0.55 8.60 8.01 1wfoA12 GLU 21 HA 0.01 0.02 0.33 -0.75 4.29 3.89 1wfoA12 GLU 21 HB2 0.01 -0.05 -0.41 -0.04 2.09 1.60 1wfoA12 GLU 21 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 1wfoA12 GLU 21 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1wfoA12 GLU 21 HG3 0.00 0.01 0.21 -0.04 2.34 2.53 1wfoA12 ARG 22 H 0.00 0.19 -0.07 -0.55 8.46 8.03 1wfoA12 ARG 22 HA 0.00 0.19 0.70 -0.75 4.34 4.48 1wfoA12 ARG 22 HB2 0.01 -0.10 -0.15 -0.04 1.90 1.61 1wfoA12 ARG 22 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1wfoA12 ARG 22 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 1wfoA12 ARG 22 HG3 0.01 0.09 0.04 -0.04 1.67 1.76 1wfoA12 ARG 22 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1wfoA12 ARG 22 HD3 0.02 -0.04 -0.21 -0.04 3.22 2.95 1wfoA12 THR 23 H 0.00 0.14 -0.02 -0.55 8.28 7.85 1wfoA12 THR 23 HA -0.00 0.12 0.62 -0.75 4.39 4.37 1wfoA12 THR 23 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 1wfoA12 THR 23 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1wfoA12 LEU 24 H -0.00 0.09 0.12 -0.55 8.37 8.03 1wfoA12 LEU 24 HA -0.01 0.13 0.85 -0.75 4.35 4.57 1wfoA12 LEU 24 HB2 -0.00 -0.09 0.13 -0.04 1.64 1.63 1wfoA12 LEU 24 HB3 -0.01 0.18 0.03 -0.04 1.64 1.80 1wfoA12 LEU 24 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1wfoA12 LEU 24 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1wfoA12 LEU 24 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 1wfoA12 ASP 25 H -0.01 0.05 0.12 -0.55 8.40 8.01 1wfoA12 ASP 25 HA -0.01 0.09 0.27 -0.75 4.63 4.22 1wfoA12 ASP 25 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 1wfoA12 ASP 25 HB3 -0.03 0.06 0.09 -0.04 2.70 2.78 1wfoA12 ASP 26 H -0.02 0.51 0.27 -0.55 8.40 8.61 1wfoA12 ASP 26 HA -0.02 -0.02 0.48 -0.75 4.63 4.32 1wfoA12 ASP 26 HB2 -0.01 0.17 -0.06 -0.04 2.71 2.77 1wfoA12 ASP 26 HB3 -0.01 -0.09 0.13 -0.04 2.70 2.70 1wfoA12 VAL 27 H -0.02 0.04 0.07 -0.55 8.24 7.78 1wfoA12 VAL 27 HA -0.07 -0.06 0.30 -0.75 4.13 3.55 1wfoA12 VAL 27 HB -0.02 0.03 -0.01 -0.04 2.12 2.07 1wfoA12 VAL 27 HG13 -0.04 -0.03 -0.36 -0.04 0.97 0.51 1wfoA12 VAL 27 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1wfoA12 PRO 28 HA -0.02 0.26 0.44 -0.51 4.44 4.61 1wfoA12 PRO 28 HB2 -0.02 0.01 0.19 -0.04 2.28 2.42 1wfoA12 PRO 28 HB3 -0.04 0.20 0.25 -0.04 2.02 2.38 1wfoA12 PRO 28 HG2 -0.10 -0.01 0.05 -0.04 2.03 1.94 1wfoA12 PRO 28 HG3 -0.15 0.03 -0.01 -0.04 2.03 1.86 1wfoA12 PRO 28 HD2 -0.07 -0.11 0.18 -0.04 3.68 3.64 1wfoA12 PRO 28 HD3 -0.11 0.02 0.14 -0.04 3.65 3.66 1wfoA12 GLY 29 H 0.01 0.19 0.14 -0.55 8.43 8.22 1wfoA12 GLY 29 HA2 0.02 0.10 0.79 -0.51 4.01 4.41 1wfoA12 GLY 29 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1wfoA12 PRO 30 HA 0.05 0.19 0.25 -0.51 4.44 4.42 1wfoA12 PRO 30 HB2 0.04 0.04 -0.18 -0.04 2.28 2.14 1wfoA12 PRO 30 HB3 0.04 0.02 -0.09 -0.04 2.02 1.95 1wfoA12 PRO 30 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1wfoA12 PRO 30 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1wfoA12 PRO 30 HD2 0.02 0.07 0.18 -0.04 3.68 3.92 1wfoA12 PRO 30 HD3 0.03 0.12 0.21 -0.04 3.65 3.96 1wfoA12 PRO 31 HA 0.15 0.07 0.48 -0.51 4.44 4.63 1wfoA12 PRO 31 HB2 0.20 0.00 0.01 -0.04 2.28 2.46 1wfoA12 PRO 31 HB3 0.32 0.08 0.02 -0.04 2.02 2.40 1wfoA12 PRO 31 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1wfoA12 PRO 31 HG3 0.12 0.02 -0.20 -0.04 2.03 1.93 1wfoA12 PRO 31 HD2 0.05 -0.04 0.06 -0.04 3.68 3.70 1wfoA12 PRO 31 HD3 0.08 0.31 0.07 -0.04 3.65 4.07 1wfoA12 MET 32 H 0.09 0.16 0.13 -0.55 8.47 8.30 1wfoA12 MET 32 HA 0.07 0.11 0.64 -0.75 4.52 4.58 1wfoA12 MET 32 HB2 0.04 -0.07 0.07 -0.04 2.15 2.16 1wfoA12 MET 32 HB3 0.05 0.04 0.04 -0.04 2.03 2.11 1wfoA12 MET 32 HG2 0.04 0.03 0.07 -0.04 2.63 2.73 1wfoA12 MET 32 HG3 0.05 0.05 -0.14 -0.04 2.56 2.48 1wfoA12 MET 32 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 1wfoA12 GLY 33 H 0.05 0.07 0.16 -0.55 8.43 8.16 1wfoA12 GLY 33 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 1wfoA12 GLY 33 HA3 0.04 0.15 0.61 -0.51 4.01 4.30 1wfoA12 ILE 34 H 0.05 -0.01 0.08 -0.55 8.25 7.83 1wfoA12 ILE 34 HA 0.03 0.46 0.93 -0.75 4.18 4.85 1wfoA12 ILE 34 HB 0.05 -0.07 0.13 -0.04 1.89 1.97 1wfoA12 ILE 34 HG12 0.07 -0.19 0.04 -0.04 1.49 1.37 1wfoA12 ILE 34 HG13 0.06 0.00 -0.07 -0.04 1.21 1.16 1wfoA12 ILE 34 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 1wfoA12 ILE 34 HD13 0.15 0.02 -0.32 -0.04 0.88 0.70 1wfoA12 LEU 35 H -0.11 0.63 0.35 -0.55 8.37 8.70 1wfoA12 LEU 35 HA 0.02 0.16 0.91 -0.75 4.35 4.69 1wfoA12 LEU 35 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.59 1wfoA12 LEU 35 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1wfoA12 LEU 35 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 1wfoA12 LEU 35 HD13 0.05 0.05 -0.01 -0.04 0.93 0.98 1wfoA12 LEU 35 HD23 0.01 0.10 -0.63 -0.04 0.89 0.33 1wfoA12 PHE 36 H 0.18 0.19 0.07 -0.55 8.34 8.23 1wfoA12 PHE 36 HA -0.05 0.21 1.04 -0.75 4.62 5.07 1wfoA12 PHE 36 HB2 -0.05 -0.00 0.17 -0.04 3.15 3.23 1wfoA12 PHE 36 HB3 -0.08 0.02 -0.05 -0.04 3.06 2.91 1wfoA12 PHE 36 HD2 -0.15 -0.01 -0.16 -0.04 7.28 6.92 1wfoA12 PHE 36 HE2 -0.73 -0.04 -0.23 -0.04 7.38 6.34 1wfoA12 PHE 36 HZ -0.24 0.07 -0.22 -0.04 7.32 6.88 1wfoA12 PRO 37 HA 0.02 0.09 0.57 -0.51 4.44 4.61 1wfoA12 PRO 37 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1wfoA12 PRO 37 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1wfoA12 PRO 37 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 1wfoA12 PRO 37 HG3 -0.04 0.02 0.01 -0.04 2.03 1.98 1wfoA12 PRO 37 HD2 -0.04 0.45 0.45 -0.04 3.68 4.50 1wfoA12 PRO 37 HD3 -0.07 0.18 -0.12 -0.04 3.65 3.60 1wfoA12 GLU 38 H 0.02 0.42 0.13 -0.55 8.60 8.62 1wfoA12 GLU 38 HA 0.01 0.21 1.02 -0.75 4.29 4.78 1wfoA12 GLU 38 HB2 -0.01 -0.01 -0.04 -0.04 2.09 2.00 1wfoA12 GLU 38 HB3 -0.00 0.02 0.16 -0.04 1.99 2.12 1wfoA12 GLU 38 HG2 -0.01 -0.03 -0.34 -0.04 2.34 1.92 1wfoA12 GLU 38 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.27 1wfoA12 VAL 39 H 0.01 0.34 0.07 -0.55 8.24 8.11 1wfoA12 VAL 39 HA 0.00 -0.11 0.99 -0.75 4.13 4.26 1wfoA12 VAL 39 HB 0.03 -0.08 -0.04 -0.04 2.12 1.99 1wfoA12 VAL 39 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 1wfoA12 VAL 39 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.73 1wfoA12 ARG 40 H -0.03 0.51 0.45 -0.55 8.46 8.83 1wfoA12 ARG 40 HA -0.03 0.33 0.99 -0.75 4.34 4.88 1wfoA12 ARG 40 HB2 -0.03 -0.08 0.12 -0.04 1.90 1.87 1wfoA12 ARG 40 HB3 -0.02 -0.15 0.16 -0.04 1.80 1.74 1wfoA12 ARG 40 HG2 -0.02 -0.00 -0.19 -0.04 1.67 1.42 1wfoA12 ARG 40 HG3 -0.02 0.10 -0.05 -0.04 1.67 1.65 1wfoA12 ARG 40 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 1wfoA12 ARG 40 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.05 1wfoA12 THR 41 H -0.03 0.11 0.05 -0.55 8.28 7.86 1wfoA12 THR 41 HA -0.04 0.02 0.28 -0.75 4.39 3.90 1wfoA12 THR 41 HB -0.02 0.09 0.08 -0.04 4.32 4.42 1wfoA12 THR 41 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.13 1wfoA12 THR 42 H -0.04 0.10 0.05 -0.55 8.28 7.85 1wfoA12 THR 42 HA -0.10 0.24 0.64 -0.75 4.39 4.41 1wfoA12 THR 42 HB -0.03 -0.14 0.29 -0.04 4.32 4.40 1wfoA12 THR 42 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 1wfoA12 SER 43 H -0.07 0.16 -1.19 -0.55 8.46 6.81 1wfoA12 SER 43 HA -0.06 0.40 0.70 -0.75 4.49 4.78 1wfoA12 SER 43 HB2 -0.03 0.07 -0.08 -0.04 3.95 3.86 1wfoA12 SER 43 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.90 1wfoA12 VAL 44 H -0.02 0.69 0.27 -0.55 8.24 8.64 1wfoA12 VAL 44 HA -0.01 -0.03 1.01 -0.75 4.13 4.35 1wfoA12 VAL 44 HB -0.00 0.02 0.14 -0.04 2.12 2.24 1wfoA12 VAL 44 HG13 -0.08 0.05 -0.28 -0.04 0.97 0.61 1wfoA12 VAL 44 HG23 0.13 -0.04 -0.13 -0.04 0.95 0.87 1wfoA12 ARG 45 H 0.05 0.59 0.40 -0.55 8.46 8.95 1wfoA12 ARG 45 HA 0.04 0.17 0.97 -0.75 4.34 4.77 1wfoA12 ARG 45 HB2 -0.02 -0.06 -0.13 -0.04 1.90 1.65 1wfoA12 ARG 45 HB3 -0.00 -0.01 0.21 -0.04 1.80 1.96 1wfoA12 ARG 45 HG2 0.00 0.16 -0.17 -0.04 1.67 1.62 1wfoA12 ARG 45 HG3 -0.02 -0.04 -0.08 -0.04 1.67 1.49 1wfoA12 ARG 45 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1wfoA12 ARG 45 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1wfoA12 LEU 46 H 0.06 0.19 0.21 -0.55 8.37 8.29 1wfoA12 LEU 46 HA -0.22 0.18 1.11 -0.75 4.35 4.66 1wfoA12 LEU 46 HB2 -1.68 0.11 0.03 -0.04 1.64 0.06 1wfoA12 LEU 46 HB3 -0.68 -0.10 -0.04 -0.04 1.64 0.78 1wfoA12 LEU 46 HG 0.01 0.09 -0.38 -0.04 1.64 1.31 1wfoA12 LEU 46 HD13 -0.56 -0.00 -0.16 -0.04 0.93 0.16 1wfoA12 LEU 46 HD23 0.22 -0.04 -0.13 -0.04 0.89 0.89 1wfoA12 ILE 47 H -0.20 0.69 0.47 -0.55 8.25 8.66 1wfoA12 ILE 47 HA -0.04 0.11 1.07 -0.75 4.18 4.56 1wfoA12 ILE 47 HB -0.21 0.09 0.13 -0.04 1.89 1.86 1wfoA12 ILE 47 HG12 -0.08 0.15 -0.20 -0.04 1.49 1.31 1wfoA12 ILE 47 HG13 -0.09 -0.05 -0.02 -0.04 1.21 1.00 1wfoA12 ILE 47 HG23 -0.09 -0.06 -0.28 -0.04 0.93 0.45 1wfoA12 ILE 47 HD13 -0.09 -0.11 0.10 -0.04 0.88 0.74 1wfoA12 TRP 48 H -0.51 0.85 0.43 -0.55 7.97 8.19 1wfoA12 TRP 48 HA -0.08 0.39 0.66 -0.75 4.62 4.83 1wfoA12 TRP 48 HB2 -0.03 -0.00 -0.07 -0.04 3.23 3.08 1wfoA12 TRP 48 HB3 -0.07 -0.06 -0.27 -0.04 3.23 2.79 1wfoA12 TRP 48 HD1 -0.11 0.11 -0.26 -0.04 7.22 6.92 1wfoA12 TRP 48 HE1 -1.18 0.02 -0.17 -0.04 10.20 8.83 1wfoA12 TRP 48 HE3 -0.07 -0.10 -0.38 -0.04 7.59 6.99 1wfoA12 TRP 48 HZ2 -0.20 -0.01 -0.31 -0.04 7.44 6.87 1wfoA12 TRP 48 HZ3 0.11 -0.12 -0.24 -0.04 7.13 6.84 1wfoA12 TRP 48 HH2 0.11 0.01 -0.59 -0.04 7.19 6.68 1wfoA12 GLN 49 H 0.24 0.31 0.06 -0.55 8.47 8.54 1wfoA12 GLN 49 HA -0.14 0.17 0.90 -0.75 4.36 4.53 1wfoA12 GLN 49 HB2 0.03 0.10 0.08 -0.04 2.15 2.32 1wfoA12 GLN 49 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1wfoA12 GLN 49 HG2 -0.09 -0.01 0.11 -0.04 2.40 2.38 1wfoA12 GLN 49 HG3 -0.09 0.07 -0.23 -0.04 2.39 2.10 1wfoA12 GLN 49 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.89 1wfoA12 GLN 49 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 1wfoA12 PRO 50 HA 0.25 0.14 0.51 -0.51 4.44 4.83 1wfoA12 PRO 50 HB2 0.08 0.06 -0.11 -0.04 2.28 2.27 1wfoA12 PRO 50 HB3 0.15 0.05 0.06 -0.04 2.02 2.24 1wfoA12 PRO 50 HG2 0.02 0.01 0.01 -0.04 2.03 2.02 1wfoA12 PRO 50 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1wfoA12 PRO 50 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1wfoA12 PRO 50 HD3 -0.08 0.16 0.20 -0.04 3.65 3.90 1wfoA12 PRO 51 HA 0.03 0.04 0.52 -0.51 4.44 4.52 1wfoA12 PRO 51 HB2 0.01 -0.00 -0.17 -0.04 2.28 2.08 1wfoA12 PRO 51 HB3 0.05 0.16 -0.24 -0.04 2.02 1.94 1wfoA12 PRO 51 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 1wfoA12 PRO 51 HG3 0.09 0.19 -0.07 -0.04 2.03 2.20 1wfoA12 PRO 51 HD2 0.14 0.08 0.13 -0.04 3.68 4.00 1wfoA12 PRO 51 HD3 0.26 0.18 0.17 -0.04 3.65 4.21 1wfoA12 ALA 52 H -0.05 0.15 0.15 -0.55 8.40 8.11 1wfoA12 ALA 52 HA -0.05 0.09 0.25 -0.75 4.34 3.87 1wfoA12 ALA 52 HB3 -0.25 -0.00 0.02 -0.04 1.41 1.13 1wfoA12 ALA 53 H -0.09 -0.05 -0.84 -0.55 8.40 6.87 1wfoA12 ALA 53 HA -0.04 0.21 0.93 -0.75 4.34 4.68 1wfoA12 ALA 53 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.31 1wfoA12 PRO 54 HA -0.01 0.06 0.57 -0.51 4.44 4.55 1wfoA12 PRO 54 HB2 -0.01 0.00 -0.06 -0.04 2.28 2.18 1wfoA12 PRO 54 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1wfoA12 PRO 54 HG2 -0.00 -0.09 0.03 -0.04 2.03 1.93 1wfoA12 PRO 54 HG3 0.01 0.08 0.00 -0.04 2.03 2.08 1wfoA12 PRO 54 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 1wfoA12 PRO 54 HD3 -0.02 0.43 -0.32 -0.04 3.65 3.71 1wfoA12 ASN 55 H -0.01 0.12 -0.09 -0.55 8.53 8.01 1wfoA12 ASN 55 HA -0.01 -0.05 0.25 -0.75 4.76 4.20 1wfoA12 ASN 55 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.93 1wfoA12 ASN 55 HB3 -0.00 -0.07 -0.08 -0.04 2.79 2.60 1wfoA12 ASN 55 HD21 -0.00 -0.15 -0.27 -0.04 7.03 6.57 1wfoA12 ASN 55 HD22 -0.01 -0.12 -0.15 -0.04 7.74 7.43 1wfoA12 GLY 56 H -0.02 -0.05 -0.68 -0.55 8.43 7.13 1wfoA12 GLY 56 HA2 -0.04 -0.12 0.31 -0.51 4.01 3.66 1wfoA12 GLY 56 HA3 -0.05 0.16 0.56 -0.51 4.01 4.17 1wfoA12 ILE 57 H -0.04 0.06 0.11 -0.55 8.25 7.83 1wfoA12 ILE 57 HA -0.03 0.03 0.44 -0.75 4.18 3.87 1wfoA12 ILE 57 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 1wfoA12 ILE 57 HG12 -0.02 0.00 0.04 -0.04 1.49 1.48 1wfoA12 ILE 57 HG13 -0.01 0.05 0.06 -0.04 1.21 1.27 1wfoA12 ILE 57 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 1wfoA12 ILE 57 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1wfoA12 ILE 58 H -0.03 0.09 0.25 -0.55 8.25 8.01 1wfoA12 ILE 58 HA -0.18 0.17 0.72 -0.75 4.18 4.13 1wfoA12 ILE 58 HB 0.04 0.02 0.22 -0.04 1.89 2.12 1wfoA12 ILE 58 HG12 -0.02 -0.05 0.18 -0.04 1.49 1.56 1wfoA12 ILE 58 HG13 0.06 0.02 0.10 -0.04 1.21 1.35 1wfoA12 ILE 58 HG23 -0.43 -0.05 0.13 -0.04 0.93 0.54 1wfoA12 ILE 58 HD13 -0.16 0.03 -0.00 -0.04 0.88 0.71 1wfoA12 LEU 59 H -0.24 1.18 0.60 -0.55 8.37 9.36 1wfoA12 LEU 59 HA -0.06 0.11 0.86 -0.75 4.35 4.50 1wfoA12 LEU 59 HB2 -0.21 0.07 -0.02 -0.04 1.64 1.43 1wfoA12 LEU 59 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.49 1wfoA12 LEU 59 HG -0.07 -0.05 -0.06 -0.04 1.64 1.42 1wfoA12 LEU 59 HD13 -0.10 0.04 -0.32 -0.04 0.93 0.51 1wfoA12 LEU 59 HD23 -0.13 -0.04 -0.27 -0.04 0.89 0.41 1wfoA12 ALA 60 H -0.26 0.23 0.33 -0.55 8.40 8.16 1wfoA12 ALA 60 HA 0.17 -0.11 -0.20 -0.75 4.34 3.43 1wfoA12 ALA 60 HB3 0.09 -0.02 0.03 -0.04 1.41 1.46 1wfoA12 TYR 61 H 0.38 0.64 0.18 -0.55 8.29 8.95 1wfoA12 TYR 61 HA 0.37 0.19 1.02 -0.75 4.56 5.38 1wfoA12 TYR 61 HB2 0.29 -0.06 -0.07 -0.04 3.06 3.18 1wfoA12 TYR 61 HB3 0.08 -0.00 0.05 -0.04 2.98 3.07 1wfoA12 TYR 61 HD2 0.12 0.04 -0.22 -0.04 7.15 7.04 1wfoA12 TYR 61 HE2 0.18 0.06 -0.07 -0.04 6.85 6.98 1wfoA12 GLN 62 H 0.34 0.58 0.36 -0.55 8.47 9.21 1wfoA12 GLN 62 HA -0.07 0.25 1.10 -0.75 4.36 4.89 1wfoA12 GLN 62 HB2 -1.37 -0.01 -0.21 -0.04 2.15 0.53 1wfoA12 GLN 62 HB3 -0.70 -0.01 -0.03 -0.04 2.02 1.24 1wfoA12 GLN 62 HG2 -0.37 0.03 -0.32 -0.04 2.40 1.69 1wfoA12 GLN 62 HG3 -0.46 -0.03 -0.20 -0.04 2.39 1.65 1wfoA12 GLN 62 HE21 -0.52 -0.01 -0.15 -0.04 6.97 6.25 1wfoA12 GLN 62 HE22 -0.52 0.00 -0.11 -0.04 7.69 7.02 1wfoA12 ILE 63 H -0.27 0.75 0.30 -0.55 8.25 8.48 1wfoA12 ILE 63 HA -0.30 0.45 1.03 -0.75 4.18 4.61 1wfoA12 ILE 63 HB -0.59 0.01 -0.03 -0.04 1.89 1.24 1wfoA12 ILE 63 HG12 -0.20 -0.03 -0.20 -0.04 1.49 1.02 1wfoA12 ILE 63 HG13 -0.51 0.13 -0.11 -0.04 1.21 0.68 1wfoA12 ILE 63 HG23 -0.73 -0.02 -0.20 -0.04 0.93 -0.06 1wfoA12 ILE 63 HD13 -0.88 -0.02 -0.26 -0.04 0.88 -0.31 1wfoA12 THR 64 H -0.22 0.63 0.26 -0.55 8.28 8.40 1wfoA12 THR 64 HA -0.28 0.12 0.89 -0.75 4.39 4.36 1wfoA12 THR 64 HB -0.22 -0.01 -0.07 -0.04 4.32 3.98 1wfoA12 THR 64 HG23 -0.25 -0.01 -0.18 -0.04 1.22 0.74 1wfoA12 HIS 65 H -0.47 0.31 0.04 -0.55 8.41 7.74 1wfoA12 HIS 65 HA -0.28 0.50 0.88 -0.75 4.63 4.97 1wfoA12 HIS 65 HB2 -0.28 -0.06 -0.15 -0.04 3.26 2.73 1wfoA12 HIS 65 HB3 -0.82 0.01 -0.30 -0.04 3.20 2.05 1wfoA12 HIS 65 HD2 -0.10 0.00 -0.07 -0.04 6.97 6.76 1wfoA12 HIS 65 HE1 0.11 0.02 0.01 -0.04 7.75 7.85 1wfoA12 ARG 66 H -0.07 0.23 0.11 -0.55 8.46 8.18 1wfoA12 ARG 66 HA -0.20 0.09 0.58 -0.75 4.34 4.06 1wfoA12 ARG 66 HB2 -0.14 0.01 0.04 -0.04 1.90 1.77 1wfoA12 ARG 66 HB3 -0.16 0.05 -0.22 -0.04 1.80 1.42 1wfoA12 ARG 66 HG2 -0.10 -0.03 0.02 -0.04 1.67 1.51 1wfoA12 ARG 66 HG3 -0.10 0.09 -0.18 -0.04 1.67 1.44 1wfoA12 ARG 66 HD2 -0.10 0.01 -0.14 -0.04 3.22 2.95 1wfoA12 ARG 66 HD3 -0.12 -0.02 -0.21 -0.04 3.22 2.82 1wfoA12 LEU 67 H -0.41 0.17 0.12 -0.55 8.37 7.71 1wfoA12 LEU 67 HA -0.45 0.28 0.52 -0.75 4.35 3.95 1wfoA12 LEU 67 HB2 -0.19 0.03 0.11 -0.04 1.64 1.56 1wfoA12 LEU 67 HB3 -0.13 -0.09 -0.14 -0.04 1.64 1.23 1wfoA12 LEU 67 HG -0.12 0.07 0.02 -0.04 1.64 1.57 1wfoA12 LEU 67 HD13 -0.03 0.04 0.02 -0.04 0.93 0.91 1wfoA12 LEU 67 HD23 -0.83 -0.00 0.01 -0.04 0.89 0.02 1wfoA12 ASN 68 H -0.09 0.90 0.39 -0.55 8.53 9.19 1wfoA12 ASN 68 HA -0.05 0.13 0.47 -0.75 4.76 4.56 1wfoA12 ASN 68 HB2 0.00 -0.06 -0.11 -0.04 2.88 2.67 1wfoA12 ASN 68 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.69 1wfoA12 ASN 68 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.92 1wfoA12 ASN 68 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1wfoA12 THR 69 H -0.07 -0.02 -0.65 -0.55 8.28 6.99 1wfoA12 THR 69 HA -0.03 0.15 0.57 -0.75 4.39 4.33 1wfoA12 THR 69 HB -0.02 0.04 0.09 -0.04 4.32 4.40 1wfoA12 THR 69 HG23 -0.01 0.03 -0.34 -0.04 1.22 0.86 1wfoA12 THR 70 H -0.05 0.14 -0.04 -0.55 8.28 7.78 1wfoA12 THR 70 HA -0.03 0.04 0.35 -0.75 4.39 4.00 1wfoA12 THR 70 HB -0.06 -0.11 -0.53 -0.04 4.32 3.58 1wfoA12 THR 70 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.03 1wfoA12 THR 71 H -0.08 0.19 0.10 -0.55 8.28 7.94 1wfoA12 THR 71 HA -0.09 0.03 0.30 -0.75 4.39 3.88 1wfoA12 THR 71 HB -0.05 -0.03 -0.05 -0.04 4.32 4.14 1wfoA12 THR 71 HG23 -0.04 0.09 -0.15 -0.04 1.22 1.08 1wfoA12 ALA 72 H -0.06 0.30 0.23 -0.55 8.40 8.32 1wfoA12 ALA 72 HA -0.04 0.11 0.40 -0.75 4.34 4.05 1wfoA12 ALA 72 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1wfoA12 ASN 73 H -0.03 0.15 0.17 -0.55 8.53 8.27 1wfoA12 ASN 73 HA -0.03 0.07 0.39 -0.75 4.76 4.43 1wfoA12 ASN 73 HB2 -0.03 0.02 0.04 -0.04 2.88 2.87 1wfoA12 ASN 73 HB3 -0.02 0.00 0.14 -0.04 2.79 2.87 1wfoA12 ASN 73 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.86 1wfoA12 ASN 73 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 1wfoA12 THR 74 H -0.05 0.11 -0.30 -0.55 8.28 7.49 1wfoA12 THR 74 HA -0.07 0.16 0.43 -0.75 4.39 4.16 1wfoA12 THR 74 HB -0.07 -0.03 0.09 -0.04 4.32 4.27 1wfoA12 THR 74 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.09 1wfoA12 ALA 75 H -0.11 0.25 0.13 -0.55 8.40 8.12 1wfoA12 ALA 75 HA -0.15 0.18 0.91 -0.75 4.34 4.53 1wfoA12 ALA 75 HB3 -0.16 0.02 -0.11 -0.04 1.41 1.12 1wfoA12 THR 76 H -0.25 0.24 0.13 -0.55 8.28 7.86 1wfoA12 THR 76 HA -0.14 0.09 0.66 -0.75 4.39 4.25 1wfoA12 THR 76 HB -0.23 0.03 0.24 -0.04 4.32 4.32 1wfoA12 THR 76 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1wfoA12 VAL 77 H -0.18 0.28 0.22 -0.55 8.24 8.02 1wfoA12 VAL 77 HA -0.27 0.20 0.80 -0.75 4.13 4.10 1wfoA12 VAL 77 HB -0.26 -0.01 -0.15 -0.04 2.12 1.65 1wfoA12 VAL 77 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.61 1wfoA12 VAL 77 HG23 -0.22 -0.02 -0.19 -0.04 0.95 0.48 1wfoA12 GLU 78 H -0.22 0.52 0.26 -0.55 8.60 8.60 1wfoA12 GLU 78 HA -0.04 0.15 0.96 -0.75 4.29 4.60 1wfoA12 GLU 78 HB2 0.08 0.05 -0.06 -0.04 2.09 2.12 1wfoA12 GLU 78 HB3 -0.19 0.02 0.10 -0.04 1.99 1.88 1wfoA12 GLU 78 HG2 0.19 -0.06 -0.18 -0.04 2.34 2.26 1wfoA12 GLU 78 HG3 0.09 0.10 -0.05 -0.04 2.34 2.44 1wfoA12 VAL 79 H 0.02 0.14 0.18 -0.55 8.24 8.04 1wfoA12 VAL 79 HA 0.08 0.24 1.00 -0.75 4.13 4.69 1wfoA12 VAL 79 HB 0.08 -0.07 0.16 -0.04 2.12 2.25 1wfoA12 VAL 79 HG13 0.19 0.03 -0.08 -0.04 0.97 1.07 1wfoA12 VAL 79 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 1wfoA12 LEU 80 H 0.26 1.02 0.42 -0.55 8.37 9.53 1wfoA12 LEU 80 HA 0.21 0.17 0.95 -0.75 4.35 4.93 1wfoA12 LEU 80 HB2 0.34 0.01 -0.06 -0.04 1.64 1.88 1wfoA12 LEU 80 HB3 0.34 -0.05 0.10 -0.04 1.64 1.99 1wfoA12 LEU 80 HG 0.20 0.03 -0.47 -0.04 1.64 1.36 1wfoA12 LEU 80 HD13 0.11 -0.00 -0.24 -0.04 0.93 0.76 1wfoA12 LEU 80 HD23 0.45 -0.01 0.01 -0.04 0.89 1.30 1wfoA12 ALA 81 H 0.21 0.09 0.15 -0.55 8.40 8.30 1wfoA12 ALA 81 HA 0.15 0.26 0.64 -0.75 4.34 4.63 1wfoA12 ALA 81 HB3 0.11 -0.03 0.09 -0.04 1.41 1.54 1wfoA12 PRO 82 HA 0.40 0.10 0.32 -0.51 4.44 4.75 1wfoA12 PRO 82 HB2 0.09 0.06 -0.07 -0.04 2.28 2.31 1wfoA12 PRO 82 HB3 0.04 -0.14 -0.82 -0.04 2.02 1.06 1wfoA12 PRO 82 HG2 0.05 -0.03 0.00 -0.04 2.03 2.02 1wfoA12 PRO 82 HG3 0.03 0.22 -0.00 -0.04 2.03 2.24 1wfoA12 PRO 82 HD2 0.09 0.00 0.18 -0.04 3.68 3.91 1wfoA12 PRO 82 HD3 0.09 0.30 0.28 -0.04 3.65 4.28 1wfoA12 SER 83 H 0.12 0.02 -0.47 -0.55 8.46 7.59 1wfoA12 SER 83 HA 0.04 0.29 0.83 -0.75 4.49 4.90 1wfoA12 SER 83 HB2 0.04 0.00 -0.04 -0.04 3.95 3.91 1wfoA12 SER 83 HB3 0.03 -0.03 0.06 -0.04 3.93 3.94 1wfoA12 ALA 84 H 0.08 0.32 -0.50 -0.55 8.40 7.76 1wfoA12 ALA 84 HA -0.08 0.09 0.84 -0.75 4.34 4.43 1wfoA12 ALA 84 HB3 0.25 0.08 -0.01 -0.04 1.41 1.69 1wfoA12 ARG 85 H -0.37 0.09 0.19 -0.55 8.46 7.81 1wfoA12 ARG 85 HA -1.07 0.26 0.82 -0.75 4.34 3.60 1wfoA12 ARG 85 HB2 -0.33 -0.01 0.01 -0.04 1.90 1.53 1wfoA12 ARG 85 HB3 -0.37 -0.04 0.06 -0.04 1.80 1.41 1wfoA12 ARG 85 HG2 -0.32 -0.07 0.04 -0.04 1.67 1.28 1wfoA12 ARG 85 HG3 -0.56 0.37 0.29 -0.04 1.67 1.73 1wfoA12 ARG 85 HD2 -0.23 0.02 0.10 -0.04 3.22 3.06 1wfoA12 ARG 85 HD3 -0.21 -0.05 0.00 -0.04 3.22 2.92 1wfoA12 GLN 86 H -0.53 0.06 0.19 -0.55 8.47 7.65 1wfoA12 GLN 86 HA -0.63 0.17 0.84 -0.75 4.36 3.99 1wfoA12 GLN 86 HB2 -0.07 0.35 0.20 -0.04 2.15 2.59 1wfoA12 GLN 86 HB3 -0.26 -0.03 -0.11 -0.04 2.02 1.58 1wfoA12 GLN 86 HG2 -0.13 -0.12 -0.00 -0.04 2.40 2.10 1wfoA12 GLN 86 HG3 -0.05 0.02 -0.22 -0.04 2.39 2.11 1wfoA12 GLN 86 HE21 -0.07 0.08 -0.10 -0.04 6.97 6.84 1wfoA12 GLN 86 HE22 -0.08 -0.02 -0.06 -0.04 7.69 7.49 1wfoA12 TYR 87 H 0.48 0.54 0.25 -0.55 8.29 9.01 1wfoA12 TYR 87 HA 0.21 0.13 0.81 -0.75 4.56 4.96 1wfoA12 TYR 87 HB2 0.53 0.04 -0.22 -0.04 3.06 3.37 1wfoA12 TYR 87 HB3 0.46 -0.01 -0.11 -0.04 2.98 3.28 1wfoA12 TYR 87 HD2 0.29 -0.05 -0.22 -0.04 7.15 7.14 1wfoA12 TYR 87 HE2 0.15 -0.06 -0.16 -0.04 6.85 6.74 1wfoA12 THR 88 H -0.81 0.19 0.14 -0.55 8.28 7.25 1wfoA12 THR 88 HA -0.16 0.29 1.13 -0.75 4.39 4.90 1wfoA12 THR 88 HB -0.24 -0.03 0.10 -0.04 4.32 4.11 1wfoA12 THR 88 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.06 1wfoA12 ALA 89 H -0.00 0.59 0.19 -0.55 8.40 8.63 1wfoA12 ALA 89 HA 0.04 0.18 0.89 -0.75 4.34 4.70 1wfoA12 ALA 89 HB3 0.32 -0.01 -0.08 -0.04 1.41 1.60 1wfoA12 THR 90 H -0.01 0.24 0.13 -0.55 8.28 8.09 1wfoA12 THR 90 HA -0.05 0.25 1.01 -0.75 4.39 4.84 1wfoA12 THR 90 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 1wfoA12 THR 90 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 1wfoA12 GLY 91 H -0.03 0.49 0.30 -0.55 8.43 8.64 1wfoA12 GLY 91 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1wfoA12 GLY 91 HA3 0.03 0.07 0.53 -0.51 4.01 4.13 1wfoA12 LEU 92 H -0.08 0.07 0.12 -0.55 8.37 7.94 1wfoA12 LEU 92 HA 0.05 0.20 0.84 -0.75 4.35 4.68 1wfoA12 LEU 92 HB2 -0.42 0.18 -0.14 -0.04 1.64 1.22 1wfoA12 LEU 92 HB3 -1.42 -0.03 -0.10 -0.04 1.64 0.05 1wfoA12 LEU 92 HG -0.22 -0.13 -0.90 -0.04 1.64 0.35 1wfoA12 LEU 92 HD13 -0.21 0.06 -0.30 -0.04 0.93 0.44 1wfoA12 LEU 92 HD23 -0.53 0.02 -0.32 -0.04 0.89 0.03 1wfoA12 LYS 93 H 0.43 0.11 0.04 -0.55 8.42 8.44 1wfoA12 LYS 93 HA 0.07 0.14 0.61 -0.75 4.32 4.39 1wfoA12 LYS 93 HB2 0.12 -0.00 0.03 -0.04 1.87 1.98 1wfoA12 LYS 93 HB3 0.24 -0.08 0.09 -0.04 1.79 2.00 1wfoA12 LYS 93 HG2 0.08 0.29 -0.21 -0.04 1.46 1.58 1wfoA12 LYS 93 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.42 1wfoA12 LYS 93 HD2 0.11 -0.13 -0.16 -0.04 1.69 1.47 1wfoA12 LYS 93 HD3 0.05 0.09 -0.11 -0.04 1.68 1.68 1wfoA12 LYS 93 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1wfoA12 LYS 93 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 1wfoA12 PRO 94 HA 0.00 0.12 0.47 -0.51 4.44 4.52 1wfoA12 PRO 94 HB2 0.00 0.04 -0.01 -0.04 2.28 2.28 1wfoA12 PRO 94 HB3 -0.01 -0.13 0.01 -0.04 2.02 1.85 1wfoA12 PRO 94 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1wfoA12 PRO 94 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 1wfoA12 PRO 94 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 1wfoA12 PRO 94 HD3 0.02 0.27 0.27 -0.04 3.65 4.17 1wfoA12 GLU 95 H 0.01 0.73 0.36 -0.55 8.60 9.15 1wfoA12 GLU 95 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1wfoA12 GLU 95 HB2 0.02 0.22 -0.01 -0.04 2.09 2.28 1wfoA12 GLU 95 HB3 0.02 -0.03 0.24 -0.04 1.99 2.17 1wfoA12 GLU 95 HG2 0.01 0.00 0.09 -0.04 2.34 2.39 1wfoA12 GLU 95 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 1wfoA12 SER 96 H 0.06 0.12 0.05 -0.55 8.46 8.14 1wfoA12 SER 96 HA 0.05 0.18 0.69 -0.75 4.49 4.66 1wfoA12 SER 96 HB2 0.16 0.21 -0.32 -0.04 3.95 3.95 1wfoA12 SER 96 HB3 0.15 -0.10 0.00 -0.04 3.93 3.94 1wfoA12 VAL 97 H 0.06 0.18 0.15 -0.55 8.24 8.07 1wfoA12 VAL 97 HA 0.11 0.24 0.88 -0.75 4.13 4.61 1wfoA12 VAL 97 HB 0.02 -0.08 0.04 -0.04 2.12 2.06 1wfoA12 VAL 97 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 1wfoA12 VAL 97 HG23 0.02 0.02 -0.36 -0.04 0.95 0.60 1wfoA12 TYR 98 H 0.26 0.68 0.15 -0.55 8.29 8.83 1wfoA12 TYR 98 HA 0.06 0.09 0.77 -0.75 4.56 4.73 1wfoA12 TYR 98 HB2 0.19 0.26 0.11 -0.04 3.06 3.58 1wfoA12 TYR 98 HB3 0.21 0.02 -0.17 -0.04 2.98 3.00 1wfoA12 TYR 98 HD2 0.00 -0.05 -0.36 -0.04 7.15 6.70 1wfoA12 TYR 98 HE2 0.05 0.17 -0.07 -0.04 6.85 6.96 1wfoA12 LEU 99 H 0.02 0.44 0.11 -0.55 8.37 8.39 1wfoA12 LEU 99 HA 0.18 0.13 0.70 -0.75 4.35 4.61 1wfoA12 LEU 99 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.57 1wfoA12 LEU 99 HB3 -0.00 0.07 0.13 -0.04 1.64 1.80 1wfoA12 LEU 99 HG 0.02 -0.01 -0.12 -0.04 1.64 1.50 1wfoA12 LEU 99 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1wfoA12 LEU 99 HD23 0.10 0.01 -0.37 -0.04 0.89 0.58 1wfoA12 PHE 100 H 0.48 1.11 0.40 -0.55 8.34 9.78 1wfoA12 PHE 100 HA 0.11 0.34 0.85 -0.75 4.62 5.17 1wfoA12 PHE 100 HB2 0.39 0.22 0.23 -0.04 3.15 3.94 1wfoA12 PHE 100 HB3 0.12 -0.03 -0.05 -0.04 3.06 3.06 1wfoA12 PHE 100 HD2 0.18 0.07 -0.21 -0.04 7.28 7.29 1wfoA12 PHE 100 HE2 0.25 -0.01 -0.19 -0.04 7.38 7.38 1wfoA12 PHE 100 HZ 0.09 -0.04 -0.16 -0.04 7.32 7.16 1wfoA12 ARG 101 H -0.06 0.70 0.34 -0.55 8.46 8.88 1wfoA12 ARG 101 HA 0.00 0.32 0.98 -0.75 4.34 4.89 1wfoA12 ARG 101 HB2 -0.06 0.01 -0.02 -0.04 1.90 1.78 1wfoA12 ARG 101 HB3 -0.12 -0.11 0.07 -0.04 1.80 1.60 1wfoA12 ARG 101 HG2 -0.06 0.03 -0.24 -0.04 1.67 1.35 1wfoA12 ARG 101 HG3 -0.02 0.04 -0.30 -0.04 1.67 1.34 1wfoA12 ARG 101 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.02 1wfoA12 ARG 101 HD3 -0.03 -0.03 -0.15 -0.04 3.22 2.97 1wfoA12 ILE 102 H -0.07 0.79 0.36 -0.55 8.25 8.78 1wfoA12 ILE 102 HA -0.29 0.40 1.08 -0.75 4.18 4.62 1wfoA12 ILE 102 HB -0.22 0.03 0.18 -0.04 1.89 1.84 1wfoA12 ILE 102 HG12 -1.08 -0.01 -0.14 -0.04 1.49 0.22 1wfoA12 ILE 102 HG13 -0.26 -0.09 -0.32 -0.04 1.21 0.49 1wfoA12 ILE 102 HG23 -0.73 -0.01 -0.14 -0.04 0.93 0.01 1wfoA12 ILE 102 HD13 -0.18 -0.00 -0.17 -0.04 0.88 0.49 1wfoA12 THR 103 H -0.01 0.37 0.45 -0.55 8.28 8.54 1wfoA12 THR 103 HA 0.12 0.23 0.80 -0.75 4.39 4.78 1wfoA12 THR 103 HB 0.16 -0.11 -0.05 -0.04 4.32 4.28 1wfoA12 THR 103 HG23 0.23 -0.03 -0.01 -0.04 1.22 1.36 1wfoA12 ALA 104 H 0.11 0.29 0.23 -0.55 8.40 8.49 1wfoA12 ALA 104 HA -0.66 0.27 1.24 -0.75 4.34 4.43 1wfoA12 ALA 104 HB3 -0.46 0.01 0.10 -0.04 1.41 1.02 1wfoA12 GLN 105 H -0.74 0.72 0.39 -0.55 8.47 8.30 1wfoA12 GLN 105 HA -1.36 0.37 1.15 -0.75 4.36 3.77 1wfoA12 GLN 105 HB2 -2.91 -0.00 -0.19 -0.04 2.15 -1.00 1wfoA12 GLN 105 HB3 -0.77 -0.11 0.00 -0.04 2.02 1.10 1wfoA12 GLN 105 HG2 -0.42 -0.07 -0.17 -0.04 2.40 1.70 1wfoA12 GLN 105 HG3 -0.73 0.17 -0.03 -0.04 2.39 1.76 1wfoA12 GLN 105 HE21 -0.04 -0.00 -0.13 -0.04 6.97 6.75 1wfoA12 GLN 105 HE22 0.30 -0.02 -0.10 -0.04 7.69 7.83 1wfoA12 THR 106 H -0.48 0.64 0.38 -0.55 8.28 8.28 1wfoA12 THR 106 HA -0.22 0.33 0.99 -0.75 4.39 4.73 1wfoA12 THR 106 HB -0.13 -0.16 0.14 -0.04 4.32 4.12 1wfoA12 THR 106 HG23 -0.17 0.08 -0.37 -0.04 1.22 0.72 1wfoA12 ARG 107 H -0.11 0.23 0.14 -0.55 8.46 8.16 1wfoA12 ARG 107 HA -0.09 0.16 0.51 -0.75 4.34 4.16 1wfoA12 ARG 107 HB2 -0.05 0.02 0.15 -0.04 1.90 1.98 1wfoA12 ARG 107 HB3 -0.06 0.01 0.11 -0.04 1.80 1.82 1wfoA12 ARG 107 HG2 -0.06 -0.03 0.01 -0.04 1.67 1.55 1wfoA12 ARG 107 HG3 -0.05 0.04 -0.29 -0.04 1.67 1.33 1wfoA12 ARG 107 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 1wfoA12 ARG 107 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1wfoA12 LYS 108 H -0.12 -0.10 -0.52 -0.55 8.42 7.13 1wfoA12 LYS 108 HA -0.04 0.24 0.85 -0.75 4.32 4.60 1wfoA12 LYS 108 HB2 -0.06 -0.01 -0.12 -0.04 1.87 1.64 1wfoA12 LYS 108 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.74 1wfoA12 LYS 108 HG2 -0.06 -0.13 -0.25 -0.04 1.46 0.98 1wfoA12 LYS 108 HG3 -0.04 -0.02 -0.35 -0.04 1.46 1.01 1wfoA12 LYS 108 HD2 -0.04 0.17 -0.36 -0.04 1.69 1.42 1wfoA12 LYS 108 HD3 -0.03 -0.04 -0.26 -0.04 1.68 1.31 1wfoA12 LYS 108 HE2 -0.02 0.13 -0.45 -0.04 2.99 2.61 1wfoA12 LYS 108 HE3 -0.02 -0.04 -0.14 -0.04 2.99 2.75 1wfoA12 GLY 109 H -0.17 -0.02 -0.08 -0.55 8.43 7.60 1wfoA12 GLY 109 HA2 -0.15 0.08 0.24 -0.51 4.01 3.67 1wfoA12 GLY 109 HA3 -0.01 0.17 0.77 -0.51 4.01 4.43 1wfoA12 TRP 110 H 0.20 0.22 0.11 -0.55 7.97 7.95 1wfoA12 TRP 110 HA -0.07 0.41 1.16 -0.75 4.62 5.37 1wfoA12 TRP 110 HB2 -0.04 -0.06 0.15 -0.04 3.23 3.24 1wfoA12 TRP 110 HB3 -0.06 0.10 0.02 -0.04 3.23 3.26 1wfoA12 TRP 110 HD1 -0.04 -0.04 -0.07 -0.04 7.22 7.03 1wfoA12 TRP 110 HE1 -0.03 -0.01 -0.12 -0.04 10.20 10.00 1wfoA12 TRP 110 HE3 -0.09 0.07 -0.29 -0.04 7.59 7.23 1wfoA12 TRP 110 HZ2 -0.03 -0.01 -0.18 -0.04 7.44 7.18 1wfoA12 TRP 110 HZ3 -0.09 0.06 -0.52 -0.04 7.13 6.54 1wfoA12 TRP 110 HH2 -0.02 0.14 -0.65 -0.04 7.19 6.62 1wfoA12 GLY 111 H 0.02 0.20 0.14 -0.55 8.43 8.24 1wfoA12 GLY 111 HA2 0.04 0.02 0.42 -0.51 4.01 3.98 1wfoA12 GLY 111 HA3 0.02 0.16 0.30 -0.51 4.01 3.97 1wfoA12 GLU 112 H 0.03 0.27 0.01 -0.55 8.60 8.36 1wfoA12 GLU 112 HA 0.03 0.02 0.27 -0.75 4.29 3.86 1wfoA12 GLU 112 HB2 0.03 -0.02 -0.07 -0.04 2.09 1.99 1wfoA12 GLU 112 HB3 0.04 -0.04 -0.24 -0.04 1.99 1.70 1wfoA12 GLU 112 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 1wfoA12 GLU 112 HG3 0.02 0.00 0.09 -0.04 2.34 2.42 1wfoA12 ALA 113 H 0.03 0.15 0.17 -0.55 8.40 8.20 1wfoA12 ALA 113 HA 0.03 0.36 0.99 -0.75 4.34 4.97 1wfoA12 ALA 113 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 1wfoA12 ALA 114 H 0.00 0.67 0.35 -0.55 8.40 8.88 1wfoA12 ALA 114 HA 0.03 0.05 0.85 -0.75 4.34 4.53 1wfoA12 ALA 114 HB3 0.03 -0.05 0.11 -0.04 1.41 1.47 1wfoA12 GLU 115 H 0.04 0.16 0.21 -0.55 8.60 8.46 1wfoA12 GLU 115 HA 0.06 0.30 0.89 -0.75 4.29 4.79 1wfoA12 GLU 115 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 1wfoA12 GLU 115 HB3 0.05 -0.04 -0.09 -0.04 1.99 1.87 1wfoA12 GLU 115 HG2 0.03 0.04 -0.22 -0.04 2.34 2.15 1wfoA12 GLU 115 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 1wfoA12 ALA 116 H 0.20 0.74 0.30 -0.55 8.40 9.09 1wfoA12 ALA 116 HA 0.18 0.11 0.92 -0.75 4.34 4.79 1wfoA12 ALA 116 HB3 0.30 0.02 -0.05 -0.04 1.41 1.63 1wfoA12 LEU 117 H 0.13 0.16 0.15 -0.55 8.37 8.27 1wfoA12 LEU 117 HA 0.13 0.28 0.89 -0.75 4.35 4.90 1wfoA12 LEU 117 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1wfoA12 LEU 117 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.49 1wfoA12 LEU 117 HG 0.08 -0.04 -0.21 -0.04 1.64 1.44 1wfoA12 LEU 117 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 1wfoA12 LEU 117 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 1wfoA12 VAL 118 H -0.01 0.48 0.26 -0.55 8.24 8.42 1wfoA12 VAL 118 HA -0.49 0.10 0.76 -0.75 4.13 3.75 1wfoA12 VAL 118 HB -3.07 0.06 -0.26 -0.04 2.12 -1.19 1wfoA12 VAL 118 HG13 -0.31 -0.00 -0.00 -0.04 0.97 0.61 1wfoA12 VAL 118 HG23 -0.70 0.03 -0.08 -0.04 0.95 0.16 1wfoA12 VAL 119 H -0.15 0.15 0.12 -0.55 8.24 7.81 1wfoA12 VAL 119 HA 0.02 0.19 0.90 -0.75 4.13 4.49 1wfoA12 VAL 119 HB -0.05 -0.03 0.08 -0.04 2.12 2.08 1wfoA12 VAL 119 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1wfoA12 VAL 119 HG23 -0.00 -0.04 -0.09 -0.04 0.95 0.78 1wfoA12 THR 120 H 0.02 0.31 0.26 -0.55 8.28 8.33 1wfoA12 THR 120 HA -0.07 0.37 0.83 -0.75 4.39 4.76 1wfoA12 THR 120 HB -0.07 -0.02 0.09 -0.04 4.32 4.28 1wfoA12 THR 120 HG23 -0.25 0.03 -0.17 -0.04 1.22 0.79 1wfoA12 THR 121 H -0.04 0.57 -0.01 -0.55 8.28 8.25 1wfoA12 THR 121 HA -0.02 -0.05 0.38 -0.75 4.39 3.94 1wfoA12 THR 121 HB -0.01 0.16 0.12 -0.04 4.32 4.55 1wfoA12 THR 121 HG23 -0.02 0.09 -0.33 -0.04 1.22 0.93 1wfoA12 GLU 122 H -0.01 0.07 0.19 -0.55 8.60 8.30 1wfoA12 GLU 122 HA -0.01 0.23 0.81 -0.75 4.29 4.57 1wfoA12 GLU 122 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1wfoA12 GLU 122 HB3 -0.01 0.04 0.13 -0.04 1.99 2.11 1wfoA12 GLU 122 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 1wfoA12 GLU 122 HG3 -0.01 -0.14 -0.02 -0.04 2.34 2.13 1wfoA12 LYS 123 H -0.01 -0.11 0.02 -0.55 8.42 7.77 1wfoA12 LYS 123 HA -0.01 0.14 0.63 -0.75 4.32 4.33 1wfoA12 LYS 123 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.82 1wfoA12 LYS 123 HB3 -0.01 0.09 0.07 -0.04 1.79 1.91 1wfoA12 LYS 123 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 1wfoA12 LYS 123 HG3 -0.00 -0.09 0.03 -0.04 1.46 1.35 1wfoA12 LYS 123 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 1wfoA12 LYS 123 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1wfoA12 LYS 123 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 1wfoA12 LYS 123 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1wfoA12 ARG 124 H -0.00 0.17 0.20 -0.55 8.46 8.27 1wfoA12 ARG 124 HA -0.01 0.24 0.95 -0.75 4.34 4.77 1wfoA12 ARG 124 HB2 -0.00 -0.02 -0.01 -0.04 1.90 1.83 1wfoA12 ARG 124 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 1wfoA12 ARG 124 HG2 -0.00 -0.05 0.19 -0.04 1.67 1.76 1wfoA12 ARG 124 HG3 -0.00 0.08 0.02 -0.04 1.67 1.72 1wfoA12 ARG 124 HD2 0.00 -0.07 0.01 -0.04 3.22 3.13 1wfoA12 ARG 124 HD3 0.01 0.05 0.08 -0.04 3.22 3.32 1wfoA12 SER 125 H -0.00 0.25 0.19 -0.55 8.46 8.36 1wfoA12 SER 125 HA -0.00 0.20 0.90 -0.75 4.49 4.83 1wfoA12 SER 125 HB2 -0.01 -0.03 -0.11 -0.04 3.95 3.76 1wfoA12 SER 125 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 1wfoA12 GLY 126 H 0.00 0.27 0.18 -0.55 8.43 8.33 1wfoA12 GLY 126 HA2 0.01 0.15 0.65 -0.51 4.01 4.31 1wfoA12 GLY 126 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1wfoA12 PRO 127 HA 0.01 0.06 0.53 -0.51 4.44 4.54 1wfoA12 PRO 127 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 1wfoA12 PRO 127 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1wfoA12 PRO 127 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 1wfoA12 PRO 127 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1wfoA12 PRO 127 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1wfoA12 PRO 127 HD3 0.01 0.16 0.20 -0.04 3.65 3.99 1wfoA12 SER 128 H 0.01 0.13 -0.02 -0.55 8.46 8.04 1wfoA12 SER 128 HA 0.01 0.12 0.59 -0.75 4.49 4.45 1wfoA12 SER 128 HB2 0.00 0.06 -0.14 -0.04 3.95 3.84 1wfoA12 SER 128 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1wfoA12 SER 129 H 0.01 0.20 -0.01 -0.55 8.46 8.11 1wfoA12 SER 129 HA 0.01 0.05 0.39 -0.75 4.49 4.18 1wfoA12 SER 129 HB2 0.00 -0.02 -0.22 -0.04 3.95 3.67 1wfoA12 SER 129 HB3 0.00 0.13 0.34 -0.04 3.93 4.36 1wfoA12 GLY 130 H 0.01 0.78 -0.15 -0.55 8.43 8.52 1wfoA12 GLY 130 HA2 0.01 0.00 0.07 -0.51 4.01 3.58 1wfoA12 GLY 130 HA3 0.01 0.23 0.65 -0.51 4.01 4.39