============================================================================= 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 41.655 4.011 -14.754 -99.200 -91.000 PHE 36 1.000 -5.499 -3.338 -11.224 -99.200 -91.000 TRP 48 1.040 4.140 -3.260 -6.809 -99.200 -91.000 TRP6 48 1.020 2.583 -4.517 -5.580 -99.200 -91.000 TYR 61 0.840 7.581 -1.723 -3.136 -99.200 -91.000 HIS 65 0.900 -7.546 -1.606 -0.483 -99.200 -91.000 TYR 87 0.840 -3.067 -5.424 -1.109 -99.200 -91.000 TYR 98 0.840 -13.235 -0.591 -4.631 -99.200 -91.000 PHE 100 1.000 -6.366 -2.115 -6.109 -99.200 -91.000 TRP 110 1.040 5.728 5.416 3.100 -99.200 -91.000 TRP6 110 1.020 5.299 3.253 2.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfoA19 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 1wfoA19 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.62 1wfoA19 SER 2 H 0.00 0.24 0.18 -0.55 8.46 8.34 1wfoA19 SER 2 HA 0.00 0.10 0.52 -0.75 4.49 4.36 1wfoA19 SER 2 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 1wfoA19 SER 2 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 1wfoA19 SER 3 H 0.00 0.16 0.18 -0.55 8.46 8.25 1wfoA19 SER 3 HA 0.00 0.20 0.98 -0.75 4.49 4.91 1wfoA19 SER 3 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1wfoA19 SER 3 HB3 0.00 0.07 -0.01 -0.04 3.93 3.95 1wfoA19 GLY 4 H 0.00 0.14 0.10 -0.55 8.43 8.12 1wfoA19 GLY 4 HA2 0.00 0.10 0.46 -0.51 4.01 4.06 1wfoA19 GLY 4 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1wfoA19 SER 5 H 0.00 0.08 0.14 -0.55 8.46 8.14 1wfoA19 SER 5 HA 0.00 -0.00 0.37 -0.75 4.49 4.11 1wfoA19 SER 5 HB2 0.00 0.05 0.00 -0.04 3.95 3.96 1wfoA19 SER 5 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 1wfoA19 SER 6 H 0.00 -0.01 0.19 -0.55 8.46 8.09 1wfoA19 SER 6 HA 0.00 0.13 0.73 -0.75 4.49 4.60 1wfoA19 SER 6 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 1wfoA19 SER 6 HB3 0.00 -0.04 0.06 -0.04 3.93 3.90 1wfoA19 GLY 7 H 0.00 0.20 0.26 -0.55 8.43 8.34 1wfoA19 GLY 7 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1wfoA19 GLY 7 HA3 0.00 0.20 0.84 -0.51 4.01 4.54 1wfoA19 ARG 8 H 0.00 0.19 0.05 -0.55 8.46 8.15 1wfoA19 ARG 8 HA 0.00 0.06 0.50 -0.75 4.34 4.15 1wfoA19 ARG 8 HB2 0.00 -0.08 -0.33 -0.04 1.90 1.45 1wfoA19 ARG 8 HB3 0.00 0.01 0.02 -0.04 1.80 1.80 1wfoA19 ARG 8 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1wfoA19 ARG 8 HG3 0.00 0.00 0.17 -0.04 1.67 1.80 1wfoA19 ARG 8 HD2 0.00 -0.01 0.12 -0.04 3.22 3.28 1wfoA19 ARG 8 HD3 0.00 0.07 0.05 -0.04 3.22 3.30 1wfoA19 ILE 9 H 0.00 0.21 0.18 -0.55 8.25 8.09 1wfoA19 ILE 9 HA 0.00 0.23 0.97 -0.75 4.18 4.63 1wfoA19 ILE 9 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1wfoA19 ILE 9 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1wfoA19 ILE 9 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 1wfoA19 ILE 9 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1wfoA19 ILE 9 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1wfoA19 GLY 10 H 0.00 0.10 0.08 -0.55 8.43 8.07 1wfoA19 GLY 10 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1wfoA19 GLY 10 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 1wfoA19 ASP 11 H -0.00 0.29 0.21 -0.55 8.40 8.35 1wfoA19 ASP 11 HA -0.00 0.17 0.62 -0.75 4.63 4.66 1wfoA19 ASP 11 HB2 -0.00 0.00 -0.23 -0.04 2.71 2.44 1wfoA19 ASP 11 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.59 1wfoA19 GLY 12 H -0.00 0.32 0.17 -0.55 8.43 8.37 1wfoA19 GLY 12 HA2 -0.01 0.09 0.55 -0.51 4.01 4.14 1wfoA19 GLY 12 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1wfoA19 SER 13 H -0.01 0.11 0.12 -0.55 8.46 8.14 1wfoA19 SER 13 HA -0.02 0.08 0.47 -0.75 4.49 4.26 1wfoA19 SER 13 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1wfoA19 SER 13 HB3 -0.04 0.01 0.00 -0.04 3.93 3.86 1wfoA19 PRO 14 HA -0.01 0.12 0.55 -0.51 4.44 4.59 1wfoA19 PRO 14 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 1wfoA19 PRO 14 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1wfoA19 PRO 14 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.05 1wfoA19 PRO 14 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 1wfoA19 PRO 14 HD2 -0.04 0.00 0.25 -0.04 3.68 3.84 1wfoA19 PRO 14 HD3 -0.02 0.25 0.34 -0.04 3.65 4.19 1wfoA19 SER 15 H -0.11 0.02 0.02 -0.55 8.46 7.84 1wfoA19 SER 15 HA -0.25 -0.07 0.38 -0.75 4.49 3.80 1wfoA19 SER 15 HB2 -0.05 0.27 -0.05 -0.04 3.95 4.08 1wfoA19 SER 15 HB3 -0.07 0.02 -0.03 -0.04 3.93 3.80 1wfoA19 HIS 16 H -0.53 0.11 0.15 -0.55 8.41 7.60 1wfoA19 HIS 16 HA -0.00 0.27 0.96 -0.75 4.63 5.10 1wfoA19 HIS 16 HB2 -0.00 0.13 0.06 -0.04 3.26 3.41 1wfoA19 HIS 16 HB3 -0.00 -0.02 -0.05 -0.04 3.20 3.09 1wfoA19 HIS 16 HD2 -0.00 0.08 -0.12 -0.04 6.97 6.89 1wfoA19 HIS 16 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.69 1wfoA19 PRO 17 HA 0.05 0.09 0.53 -0.51 4.44 4.60 1wfoA19 PRO 17 HB2 0.03 0.13 0.06 -0.04 2.28 2.46 1wfoA19 PRO 17 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1wfoA19 PRO 17 HG2 0.03 0.04 0.06 -0.04 2.03 2.11 1wfoA19 PRO 17 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1wfoA19 PRO 17 HD2 0.09 0.06 0.20 -0.04 3.68 3.99 1wfoA19 PRO 17 HD3 0.08 0.18 0.23 -0.04 3.65 4.10 1wfoA19 PRO 18 HA 0.04 0.10 0.50 -0.51 4.44 4.57 1wfoA19 PRO 18 HB2 0.01 0.08 0.04 -0.04 2.28 2.38 1wfoA19 PRO 18 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1wfoA19 PRO 18 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1wfoA19 PRO 18 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1wfoA19 PRO 18 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1wfoA19 PRO 18 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 1wfoA19 ILE 19 H 0.01 0.13 0.16 -0.55 8.25 8.00 1wfoA19 ILE 19 HA -0.01 0.20 0.87 -0.75 4.18 4.49 1wfoA19 ILE 19 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1wfoA19 ILE 19 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.24 1wfoA19 ILE 19 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.11 1wfoA19 ILE 19 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1wfoA19 ILE 19 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 1wfoA19 LEU 20 H -0.00 0.24 0.03 -0.55 8.37 8.09 1wfoA19 LEU 20 HA -0.00 0.15 0.80 -0.75 4.35 4.55 1wfoA19 LEU 20 HB2 0.00 0.03 -0.27 -0.04 1.64 1.36 1wfoA19 LEU 20 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 1wfoA19 LEU 20 HG -0.00 -0.01 -0.16 -0.04 1.64 1.43 1wfoA19 LEU 20 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1wfoA19 LEU 20 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 1wfoA19 GLU 21 H -0.00 0.21 -0.04 -0.55 8.60 8.23 1wfoA19 GLU 21 HA -0.00 0.15 0.77 -0.75 4.29 4.45 1wfoA19 GLU 21 HB2 -0.00 0.02 0.18 -0.04 2.09 2.24 1wfoA19 GLU 21 HB3 -0.00 0.03 0.13 -0.04 1.99 2.11 1wfoA19 GLU 21 HG2 -0.00 -0.08 -0.14 -0.04 2.34 2.07 1wfoA19 GLU 21 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 1wfoA19 ARG 22 H -0.00 0.34 -0.29 -0.55 8.46 7.96 1wfoA19 ARG 22 HA -0.00 0.04 0.31 -0.75 4.34 3.93 1wfoA19 ARG 22 HB2 -0.00 -0.08 -0.45 -0.04 1.90 1.32 1wfoA19 ARG 22 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 1wfoA19 ARG 22 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1wfoA19 ARG 22 HG3 -0.00 0.04 0.20 -0.04 1.67 1.86 1wfoA19 ARG 22 HD2 -0.00 0.07 0.08 -0.04 3.22 3.33 1wfoA19 ARG 22 HD3 -0.00 -0.08 -0.09 -0.04 3.22 3.01 1wfoA19 THR 23 H -0.00 0.11 0.09 -0.55 8.28 7.92 1wfoA19 THR 23 HA -0.00 0.14 0.64 -0.75 4.39 4.42 1wfoA19 THR 23 HB -0.00 -0.03 0.20 -0.04 4.32 4.45 1wfoA19 THR 23 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1wfoA19 LEU 24 H -0.00 0.13 0.13 -0.55 8.37 8.08 1wfoA19 LEU 24 HA -0.00 0.19 0.92 -0.75 4.35 4.70 1wfoA19 LEU 24 HB2 -0.00 -0.10 -0.02 -0.04 1.64 1.49 1wfoA19 LEU 24 HB3 -0.00 0.10 -0.02 -0.04 1.64 1.67 1wfoA19 LEU 24 HG -0.00 0.01 0.11 -0.04 1.64 1.71 1wfoA19 LEU 24 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 1wfoA19 LEU 24 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1wfoA19 ASP 25 H -0.01 0.11 0.11 -0.55 8.40 8.07 1wfoA19 ASP 25 HA -0.01 0.19 0.78 -0.75 4.63 4.84 1wfoA19 ASP 25 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1wfoA19 ASP 25 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1wfoA19 ASP 26 H -0.02 0.49 0.24 -0.55 8.40 8.56 1wfoA19 ASP 26 HA -0.02 -0.08 0.33 -0.75 4.63 4.11 1wfoA19 ASP 26 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.69 1wfoA19 ASP 26 HB3 -0.01 0.02 0.29 -0.04 2.70 2.97 1wfoA19 VAL 27 H -0.02 0.03 0.06 -0.55 8.24 7.76 1wfoA19 VAL 27 HA -0.06 -0.07 0.29 -0.75 4.13 3.53 1wfoA19 VAL 27 HB -0.02 0.06 -0.03 -0.04 2.12 2.08 1wfoA19 VAL 27 HG13 -0.04 -0.03 -0.36 -0.04 0.97 0.50 1wfoA19 VAL 27 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1wfoA19 PRO 28 HA -0.01 0.27 0.57 -0.51 4.44 4.76 1wfoA19 PRO 28 HB2 -0.01 0.07 0.12 -0.04 2.28 2.42 1wfoA19 PRO 28 HB3 -0.03 0.09 0.27 -0.04 2.02 2.31 1wfoA19 PRO 28 HG2 -0.11 -0.02 0.06 -0.04 2.03 1.91 1wfoA19 PRO 28 HG3 -0.15 -0.00 0.01 -0.04 2.03 1.85 1wfoA19 PRO 28 HD2 -0.08 -0.10 0.19 -0.04 3.68 3.65 1wfoA19 PRO 28 HD3 -0.11 0.00 0.15 -0.04 3.65 3.65 1wfoA19 GLY 29 H 0.02 0.24 0.17 -0.55 8.43 8.32 1wfoA19 GLY 29 HA2 0.03 0.05 0.56 -0.51 4.01 4.14 1wfoA19 GLY 29 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 1wfoA19 PRO 30 HA 0.06 0.22 0.25 -0.51 4.44 4.46 1wfoA19 PRO 30 HB2 0.05 0.05 -0.19 -0.04 2.28 2.14 1wfoA19 PRO 30 HB3 0.04 0.01 -0.11 -0.04 2.02 1.92 1wfoA19 PRO 30 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 1wfoA19 PRO 30 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1wfoA19 PRO 30 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 1wfoA19 PRO 30 HD3 0.03 0.11 0.20 -0.04 3.65 3.96 1wfoA19 PRO 31 HA 0.17 0.09 0.49 -0.51 4.44 4.67 1wfoA19 PRO 31 HB2 0.21 -0.01 -0.01 -0.04 2.28 2.43 1wfoA19 PRO 31 HB3 0.34 0.07 0.01 -0.04 2.02 2.40 1wfoA19 PRO 31 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 1wfoA19 PRO 31 HG3 0.10 0.03 -0.20 -0.04 2.03 1.92 1wfoA19 PRO 31 HD2 0.05 -0.05 0.11 -0.04 3.68 3.75 1wfoA19 PRO 31 HD3 0.08 0.31 0.08 -0.04 3.65 4.09 1wfoA19 MET 32 H 0.11 0.17 0.11 -0.55 8.47 8.32 1wfoA19 MET 32 HA 0.08 0.12 0.71 -0.75 4.52 4.67 1wfoA19 MET 32 HB2 0.05 -0.07 0.07 -0.04 2.15 2.17 1wfoA19 MET 32 HB3 0.06 0.04 0.03 -0.04 2.03 2.12 1wfoA19 MET 32 HG2 0.07 0.03 0.05 -0.04 2.63 2.74 1wfoA19 MET 32 HG3 0.07 0.03 -0.13 -0.04 2.56 2.48 1wfoA19 MET 32 HE3 0.04 -0.02 0.05 -0.04 2.10 2.12 1wfoA19 GLY 33 H 0.06 0.08 0.16 -0.55 8.43 8.19 1wfoA19 GLY 33 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 1wfoA19 GLY 33 HA3 0.05 0.14 0.59 -0.51 4.01 4.27 1wfoA19 ILE 34 H 0.06 0.00 0.07 -0.55 8.25 7.84 1wfoA19 ILE 34 HA 0.05 0.45 0.85 -0.75 4.18 4.77 1wfoA19 ILE 34 HB 0.07 -0.07 0.16 -0.04 1.89 2.01 1wfoA19 ILE 34 HG12 0.08 -0.21 0.05 -0.04 1.49 1.37 1wfoA19 ILE 34 HG13 0.06 -0.01 -0.04 -0.04 1.21 1.18 1wfoA19 ILE 34 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.84 1wfoA19 ILE 34 HD13 0.14 0.06 -0.25 -0.04 0.88 0.79 1wfoA19 LEU 35 H -0.08 0.46 0.27 -0.55 8.37 8.47 1wfoA19 LEU 35 HA 0.07 0.18 0.89 -0.75 4.35 4.74 1wfoA19 LEU 35 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.55 1wfoA19 LEU 35 HB3 0.03 -0.03 0.01 -0.04 1.64 1.60 1wfoA19 LEU 35 HG 0.02 -0.01 -0.13 -0.04 1.64 1.48 1wfoA19 LEU 35 HD13 0.06 0.05 -0.08 -0.04 0.93 0.92 1wfoA19 LEU 35 HD23 0.02 0.04 -0.59 -0.04 0.89 0.31 1wfoA19 PHE 36 H 0.20 0.19 0.06 -0.55 8.34 8.24 1wfoA19 PHE 36 HA -0.04 0.21 1.05 -0.75 4.62 5.09 1wfoA19 PHE 36 HB2 -0.03 -0.01 0.16 -0.04 3.15 3.24 1wfoA19 PHE 36 HB3 -0.06 0.02 -0.05 -0.04 3.06 2.94 1wfoA19 PHE 36 HD2 -0.12 -0.03 -0.17 -0.04 7.28 6.92 1wfoA19 PHE 36 HE2 -0.63 -0.03 -0.21 -0.04 7.38 6.47 1wfoA19 PHE 36 HZ -0.25 0.06 -0.26 -0.04 7.32 6.82 1wfoA19 PRO 37 HA 0.03 0.09 0.57 -0.51 4.44 4.62 1wfoA19 PRO 37 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1wfoA19 PRO 37 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.02 1wfoA19 PRO 37 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 1wfoA19 PRO 37 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.95 1wfoA19 PRO 37 HD2 -0.04 0.46 0.41 -0.04 3.68 4.46 1wfoA19 PRO 37 HD3 -0.07 0.13 -0.14 -0.04 3.65 3.53 1wfoA19 GLU 38 H 0.02 0.40 0.12 -0.55 8.60 8.59 1wfoA19 GLU 38 HA 0.02 0.21 1.02 -0.75 4.29 4.79 1wfoA19 GLU 38 HB2 0.00 -0.00 -0.05 -0.04 2.09 1.99 1wfoA19 GLU 38 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 1wfoA19 GLU 38 HG2 0.01 -0.03 -0.34 -0.04 2.34 1.93 1wfoA19 GLU 38 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 1wfoA19 VAL 39 H 0.03 0.34 0.07 -0.55 8.24 8.13 1wfoA19 VAL 39 HA 0.04 -0.13 1.00 -0.75 4.13 4.29 1wfoA19 VAL 39 HB 0.11 -0.08 -0.03 -0.04 2.12 2.08 1wfoA19 VAL 39 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 1wfoA19 VAL 39 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 1wfoA19 ARG 40 H 0.02 0.52 0.47 -0.55 8.46 8.92 1wfoA19 ARG 40 HA 0.01 0.30 0.96 -0.75 4.34 4.85 1wfoA19 ARG 40 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 1wfoA19 ARG 40 HB3 0.01 -0.15 0.15 -0.04 1.80 1.77 1wfoA19 ARG 40 HG2 0.01 -0.01 -0.19 -0.04 1.67 1.44 1wfoA19 ARG 40 HG3 0.00 0.11 -0.04 -0.04 1.67 1.70 1wfoA19 ARG 40 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1wfoA19 ARG 40 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.08 1wfoA19 THR 41 H 0.01 0.10 0.04 -0.55 8.28 7.88 1wfoA19 THR 41 HA 0.04 0.04 0.27 -0.75 4.39 3.98 1wfoA19 THR 41 HB 0.02 0.08 0.04 -0.04 4.32 4.42 1wfoA19 THR 41 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 1wfoA19 THR 42 H 0.01 0.10 0.00 -0.55 8.28 7.85 1wfoA19 THR 42 HA -0.00 0.29 0.46 -0.75 4.39 4.39 1wfoA19 THR 42 HB -0.00 -0.15 0.19 -0.04 4.32 4.32 1wfoA19 THR 42 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1wfoA19 SER 43 H -0.00 0.18 -1.26 -0.55 8.46 6.84 1wfoA19 SER 43 HA -0.04 0.24 0.57 -0.75 4.49 4.50 1wfoA19 SER 43 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 1wfoA19 SER 43 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 1wfoA19 VAL 44 H 0.00 0.37 0.14 -0.55 8.24 8.20 1wfoA19 VAL 44 HA 0.03 -0.03 1.03 -0.75 4.13 4.40 1wfoA19 VAL 44 HB 0.07 0.04 0.13 -0.04 2.12 2.32 1wfoA19 VAL 44 HG13 0.05 0.05 -0.30 -0.04 0.97 0.72 1wfoA19 VAL 44 HG23 0.16 -0.03 -0.15 -0.04 0.95 0.89 1wfoA19 ARG 45 H 0.06 0.57 0.42 -0.55 8.46 8.96 1wfoA19 ARG 45 HA 0.01 0.15 0.91 -0.75 4.34 4.65 1wfoA19 ARG 45 HB2 -0.02 -0.05 -0.15 -0.04 1.90 1.65 1wfoA19 ARG 45 HB3 -0.00 0.02 0.20 -0.04 1.80 1.98 1wfoA19 ARG 45 HG2 -0.01 0.13 -0.28 -0.04 1.67 1.46 1wfoA19 ARG 45 HG3 -0.02 -0.07 -0.15 -0.04 1.67 1.38 1wfoA19 ARG 45 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1wfoA19 ARG 45 HD3 -0.04 -0.01 -0.11 -0.04 3.22 3.02 1wfoA19 LEU 46 H -0.01 0.31 0.22 -0.55 8.37 8.35 1wfoA19 LEU 46 HA -0.27 0.17 1.14 -0.75 4.35 4.65 1wfoA19 LEU 46 HB2 -1.71 0.17 0.09 -0.04 1.64 0.14 1wfoA19 LEU 46 HB3 -0.93 -0.11 -0.04 -0.04 1.64 0.52 1wfoA19 LEU 46 HG -0.06 0.10 -0.33 -0.04 1.64 1.31 1wfoA19 LEU 46 HD13 -0.61 -0.01 -0.12 -0.04 0.93 0.16 1wfoA19 LEU 46 HD23 0.02 -0.05 -0.06 -0.04 0.89 0.76 1wfoA19 ILE 47 H -0.19 0.62 0.44 -0.55 8.25 8.58 1wfoA19 ILE 47 HA -0.02 0.14 1.10 -0.75 4.18 4.65 1wfoA19 ILE 47 HB -0.23 0.10 0.16 -0.04 1.89 1.89 1wfoA19 ILE 47 HG12 -0.07 0.17 -0.19 -0.04 1.49 1.36 1wfoA19 ILE 47 HG13 -0.09 -0.06 -0.03 -0.04 1.21 0.99 1wfoA19 ILE 47 HG23 -0.10 -0.01 -0.36 -0.04 0.93 0.42 1wfoA19 ILE 47 HD13 -0.09 -0.10 0.04 -0.04 0.88 0.69 1wfoA19 TRP 48 H -0.45 0.71 0.43 -0.55 7.97 8.11 1wfoA19 TRP 48 HA -0.07 0.33 0.39 -0.75 4.62 4.51 1wfoA19 TRP 48 HB2 -0.03 -0.01 -0.09 -0.04 3.23 3.06 1wfoA19 TRP 48 HB3 -0.07 0.03 -0.27 -0.04 3.23 2.88 1wfoA19 TRP 48 HD1 -0.08 0.11 -0.29 -0.04 7.22 6.92 1wfoA19 TRP 48 HE1 -0.99 0.01 -0.19 -0.04 10.20 8.98 1wfoA19 TRP 48 HE3 -0.09 -0.08 -0.53 -0.04 7.59 6.85 1wfoA19 TRP 48 HZ2 -0.20 -0.02 -0.33 -0.04 7.44 6.85 1wfoA19 TRP 48 HZ3 0.07 -0.12 -0.19 -0.04 7.13 6.84 1wfoA19 TRP 48 HH2 0.10 0.00 -0.58 -0.04 7.19 6.66 1wfoA19 GLN 49 H 0.24 0.37 0.09 -0.55 8.47 8.63 1wfoA19 GLN 49 HA -0.13 0.17 0.95 -0.75 4.36 4.60 1wfoA19 GLN 49 HB2 0.04 0.14 0.08 -0.04 2.15 2.37 1wfoA19 GLN 49 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1wfoA19 GLN 49 HG2 -0.06 -0.03 0.07 -0.04 2.40 2.33 1wfoA19 GLN 49 HG3 -0.09 0.10 -0.29 -0.04 2.39 2.08 1wfoA19 GLN 49 HE21 -0.06 0.02 -0.03 -0.04 6.97 6.86 1wfoA19 GLN 49 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.53 1wfoA19 PRO 50 HA 0.27 0.15 0.51 -0.51 4.44 4.85 1wfoA19 PRO 50 HB2 0.10 0.05 -0.09 -0.04 2.28 2.31 1wfoA19 PRO 50 HB3 0.18 0.05 0.06 -0.04 2.02 2.27 1wfoA19 PRO 50 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1wfoA19 PRO 50 HG3 0.01 0.05 0.04 -0.04 2.03 2.10 1wfoA19 PRO 50 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1wfoA19 PRO 50 HD3 -0.07 0.17 0.21 -0.04 3.65 3.92 1wfoA19 PRO 51 HA 0.08 0.06 0.52 -0.51 4.44 4.59 1wfoA19 PRO 51 HB2 0.05 -0.05 -0.15 -0.04 2.28 2.09 1wfoA19 PRO 51 HB3 0.08 0.18 -0.27 -0.04 2.02 1.97 1wfoA19 PRO 51 HG2 0.06 -0.02 0.01 -0.04 2.03 2.04 1wfoA19 PRO 51 HG3 0.10 0.27 -0.10 -0.04 2.03 2.26 1wfoA19 PRO 51 HD2 0.16 0.07 0.14 -0.04 3.68 4.01 1wfoA19 PRO 51 HD3 0.27 0.18 0.15 -0.04 3.65 4.21 1wfoA19 ALA 52 H 0.05 0.18 0.17 -0.55 8.40 8.25 1wfoA19 ALA 52 HA 0.03 0.07 0.30 -0.75 4.34 3.98 1wfoA19 ALA 52 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 1wfoA19 ALA 53 H 0.03 -0.04 -0.80 -0.55 8.40 7.05 1wfoA19 ALA 53 HA 0.01 0.19 0.96 -0.75 4.34 4.75 1wfoA19 ALA 53 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1wfoA19 PRO 54 HA 0.01 0.04 0.60 -0.51 4.44 4.59 1wfoA19 PRO 54 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 1wfoA19 PRO 54 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1wfoA19 PRO 54 HG2 0.01 -0.08 0.08 -0.04 2.03 1.99 1wfoA19 PRO 54 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1wfoA19 PRO 54 HD2 0.01 -0.02 0.24 -0.04 3.68 3.87 1wfoA19 PRO 54 HD3 0.02 0.41 -0.31 -0.04 3.65 3.73 1wfoA19 ASN 55 H -0.00 0.11 -0.04 -0.55 8.53 8.05 1wfoA19 ASN 55 HA -0.01 -0.04 0.29 -0.75 4.76 4.25 1wfoA19 ASN 55 HB2 -0.01 0.52 0.12 -0.04 2.88 3.47 1wfoA19 ASN 55 HB3 -0.01 -0.08 0.15 -0.04 2.79 2.81 1wfoA19 ASN 55 HD21 -0.00 0.24 -0.41 -0.04 7.03 6.81 1wfoA19 ASN 55 HD22 0.01 0.01 -0.16 -0.04 7.74 7.55 1wfoA19 GLY 56 H -0.02 0.01 -0.44 -0.55 8.43 7.44 1wfoA19 GLY 56 HA2 -0.04 -0.08 0.31 -0.51 4.01 3.69 1wfoA19 GLY 56 HA3 -0.05 0.13 0.47 -0.51 4.01 4.04 1wfoA19 ILE 57 H -0.04 0.10 0.09 -0.55 8.25 7.85 1wfoA19 ILE 57 HA -0.02 0.03 0.50 -0.75 4.18 3.93 1wfoA19 ILE 57 HB -0.03 -0.06 0.19 -0.04 1.89 1.94 1wfoA19 ILE 57 HG12 -0.02 0.01 0.05 -0.04 1.49 1.49 1wfoA19 ILE 57 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 1wfoA19 ILE 57 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 1wfoA19 ILE 57 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.77 1wfoA19 ILE 58 H -0.02 0.10 0.31 -0.55 8.25 8.09 1wfoA19 ILE 58 HA -0.16 0.05 0.44 -0.75 4.18 3.75 1wfoA19 ILE 58 HB 0.05 0.00 0.20 -0.04 1.89 2.10 1wfoA19 ILE 58 HG12 0.01 -0.01 0.22 -0.04 1.49 1.66 1wfoA19 ILE 58 HG13 0.09 0.02 0.12 -0.04 1.21 1.40 1wfoA19 ILE 58 HG23 -0.14 -0.05 0.13 -0.04 0.93 0.83 1wfoA19 ILE 58 HD13 -0.15 0.02 0.06 -0.04 0.88 0.77 1wfoA19 LEU 59 H -0.22 0.87 0.60 -0.55 8.37 9.08 1wfoA19 LEU 59 HA -0.05 0.13 0.99 -0.75 4.35 4.67 1wfoA19 LEU 59 HB2 -0.20 0.02 -0.02 -0.04 1.64 1.41 1wfoA19 LEU 59 HB3 -0.08 -0.08 0.09 -0.04 1.64 1.52 1wfoA19 LEU 59 HG -0.15 0.07 0.10 -0.04 1.64 1.62 1wfoA19 LEU 59 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.51 1wfoA19 LEU 59 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 1wfoA19 ALA 60 H -0.23 0.20 0.40 -0.55 8.40 8.22 1wfoA19 ALA 60 HA 0.17 -0.14 -0.18 -0.75 4.34 3.44 1wfoA19 ALA 60 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 1wfoA19 TYR 61 H 0.37 0.65 0.17 -0.55 8.29 8.93 1wfoA19 TYR 61 HA 0.35 0.14 0.96 -0.75 4.56 5.25 1wfoA19 TYR 61 HB2 0.29 -0.07 -0.09 -0.04 3.06 3.15 1wfoA19 TYR 61 HB3 0.15 0.01 0.08 -0.04 2.98 3.18 1wfoA19 TYR 61 HD2 0.14 0.03 -0.30 -0.04 7.15 6.98 1wfoA19 TYR 61 HE2 0.18 0.03 -0.08 -0.04 6.85 6.95 1wfoA19 GLN 62 H 0.35 0.68 0.42 -0.55 8.47 9.36 1wfoA19 GLN 62 HA -0.02 0.30 1.10 -0.75 4.36 4.98 1wfoA19 GLN 62 HB2 -1.07 -0.00 -0.22 -0.04 2.15 0.82 1wfoA19 GLN 62 HB3 -0.60 -0.02 -0.04 -0.04 2.02 1.32 1wfoA19 GLN 62 HG2 -0.34 0.03 -0.20 -0.04 2.40 1.85 1wfoA19 GLN 62 HG3 -0.43 -0.04 -0.17 -0.04 2.39 1.70 1wfoA19 GLN 62 HE21 -0.64 -0.01 -0.14 -0.04 6.97 6.13 1wfoA19 GLN 62 HE22 -0.58 -0.00 -0.11 -0.04 7.69 6.95 1wfoA19 ILE 63 H -0.25 0.60 0.31 -0.55 8.25 8.36 1wfoA19 ILE 63 HA -0.28 0.45 1.02 -0.75 4.18 4.62 1wfoA19 ILE 63 HB -0.63 -0.04 -0.04 -0.04 1.89 1.14 1wfoA19 ILE 63 HG12 -0.28 -0.01 -0.18 -0.04 1.49 0.98 1wfoA19 ILE 63 HG13 -0.55 0.14 -0.07 -0.04 1.21 0.69 1wfoA19 ILE 63 HG23 -0.59 -0.01 -0.23 -0.04 0.93 0.06 1wfoA19 ILE 63 HD13 -0.80 -0.02 -0.24 -0.04 0.88 -0.22 1wfoA19 THR 64 H -0.21 0.55 0.27 -0.55 8.28 8.34 1wfoA19 THR 64 HA -0.36 0.26 0.98 -0.75 4.39 4.52 1wfoA19 THR 64 HB -0.22 -0.01 -0.09 -0.04 4.32 3.95 1wfoA19 THR 64 HG23 -0.25 0.03 -0.17 -0.04 1.22 0.80 1wfoA19 HIS 65 H -0.75 0.38 0.19 -0.55 8.41 7.69 1wfoA19 HIS 65 HA -0.39 0.49 0.99 -0.75 4.63 4.96 1wfoA19 HIS 65 HB2 -0.57 -0.06 -0.11 -0.04 3.26 2.48 1wfoA19 HIS 65 HB3 -1.21 0.03 -0.18 -0.04 3.20 1.80 1wfoA19 HIS 65 HD2 -0.16 -0.07 -0.06 -0.04 6.97 6.64 1wfoA19 HIS 65 HE1 0.11 0.00 -0.02 -0.04 7.75 7.80 1wfoA19 ARG 66 H 0.09 0.27 0.18 -0.55 8.46 8.45 1wfoA19 ARG 66 HA 0.18 0.08 0.60 -0.75 4.34 4.45 1wfoA19 ARG 66 HB2 -0.00 0.09 -0.02 -0.04 1.90 1.93 1wfoA19 ARG 66 HB3 -0.05 0.00 -0.26 -0.04 1.80 1.45 1wfoA19 ARG 66 HG2 -0.00 -0.12 0.00 -0.04 1.67 1.50 1wfoA19 ARG 66 HG3 -0.02 0.14 -0.31 -0.04 1.67 1.44 1wfoA19 ARG 66 HD2 -0.07 -0.03 -0.20 -0.04 3.22 2.88 1wfoA19 ARG 66 HD3 -0.06 0.03 -0.20 -0.04 3.22 2.95 1wfoA19 LEU 67 H 0.03 0.14 0.08 -0.55 8.37 8.07 1wfoA19 LEU 67 HA -0.63 0.23 0.60 -0.75 4.35 3.80 1wfoA19 LEU 67 HB2 -0.13 0.00 0.03 -0.04 1.64 1.50 1wfoA19 LEU 67 HB3 -0.23 0.01 -0.20 -0.04 1.64 1.17 1wfoA19 LEU 67 HG -0.37 -0.05 -0.00 -0.04 1.64 1.17 1wfoA19 LEU 67 HD13 -0.11 0.01 -0.01 -0.04 0.93 0.78 1wfoA19 LEU 67 HD23 -1.69 0.01 -0.10 -0.04 0.89 -0.94 1wfoA19 ASN 68 H -0.18 0.74 0.38 -0.55 8.53 8.92 1wfoA19 ASN 68 HA -0.05 0.08 0.33 -0.75 4.76 4.37 1wfoA19 ASN 68 HB2 -0.05 -0.04 -0.05 -0.04 2.88 2.70 1wfoA19 ASN 68 HB3 -0.06 -0.01 -0.07 -0.04 2.79 2.61 1wfoA19 ASN 68 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.88 1wfoA19 ASN 68 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1wfoA19 THR 69 H -0.13 0.03 -0.48 -0.55 8.28 7.14 1wfoA19 THR 69 HA -0.05 0.17 0.68 -0.75 4.39 4.44 1wfoA19 THR 69 HB -0.04 0.02 0.05 -0.04 4.32 4.30 1wfoA19 THR 69 HG23 -0.05 0.05 -0.33 -0.04 1.22 0.86 1wfoA19 THR 70 H -0.05 0.44 0.11 -0.55 8.28 8.24 1wfoA19 THR 70 HA -0.04 0.02 0.35 -0.75 4.39 3.97 1wfoA19 THR 70 HB -0.10 0.07 -0.47 -0.04 4.32 3.78 1wfoA19 THR 70 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.88 1wfoA19 THR 71 H -0.02 0.05 0.09 -0.55 8.28 7.85 1wfoA19 THR 71 HA -0.02 0.18 0.62 -0.75 4.39 4.42 1wfoA19 THR 71 HB -0.01 0.06 0.19 -0.04 4.32 4.52 1wfoA19 THR 71 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1wfoA19 ALA 72 H -0.00 0.01 0.13 -0.55 8.40 7.98 1wfoA19 ALA 72 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1wfoA19 ALA 72 HB3 0.00 0.04 -0.14 -0.04 1.41 1.27 1wfoA19 ASN 73 H -0.01 0.02 0.20 -0.55 8.53 8.19 1wfoA19 ASN 73 HA -0.01 0.23 0.90 -0.75 4.76 5.12 1wfoA19 ASN 73 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.84 1wfoA19 ASN 73 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 1wfoA19 ASN 73 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1wfoA19 ASN 73 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1wfoA19 THR 74 H -0.02 0.01 0.17 -0.55 8.28 7.90 1wfoA19 THR 74 HA -0.04 0.21 0.55 -0.75 4.39 4.36 1wfoA19 THR 74 HB -0.06 -0.05 0.18 -0.04 4.32 4.36 1wfoA19 THR 74 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1wfoA19 ALA 75 H -0.08 0.20 0.16 -0.55 8.40 8.13 1wfoA19 ALA 75 HA -0.08 0.20 1.00 -0.75 4.34 4.71 1wfoA19 ALA 75 HB3 -0.13 0.03 -0.11 -0.04 1.41 1.16 1wfoA19 THR 76 H -0.24 0.30 0.21 -0.55 8.28 8.01 1wfoA19 THR 76 HA -0.14 0.07 0.68 -0.75 4.39 4.24 1wfoA19 THR 76 HB -0.28 0.02 0.24 -0.04 4.32 4.26 1wfoA19 THR 76 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1wfoA19 VAL 77 H -0.16 0.19 0.26 -0.55 8.24 7.98 1wfoA19 VAL 77 HA -0.28 0.19 0.77 -0.75 4.13 4.06 1wfoA19 VAL 77 HB -0.17 -0.01 0.12 -0.04 2.12 2.01 1wfoA19 VAL 77 HG13 -0.27 -0.01 -0.22 -0.04 0.97 0.43 1wfoA19 VAL 77 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.54 1wfoA19 GLU 78 H -0.21 0.38 0.23 -0.55 8.60 8.46 1wfoA19 GLU 78 HA -0.02 0.16 0.97 -0.75 4.29 4.65 1wfoA19 GLU 78 HB2 0.09 0.02 -0.09 -0.04 2.09 2.07 1wfoA19 GLU 78 HB3 -0.12 0.06 0.09 -0.04 1.99 1.99 1wfoA19 GLU 78 HG2 0.20 -0.05 -0.21 -0.04 2.34 2.24 1wfoA19 GLU 78 HG3 0.10 0.09 -0.10 -0.04 2.34 2.39 1wfoA19 VAL 79 H 0.05 0.15 0.17 -0.55 8.24 8.06 1wfoA19 VAL 79 HA 0.12 0.29 1.08 -0.75 4.13 4.87 1wfoA19 VAL 79 HB 0.10 -0.07 0.16 -0.04 2.12 2.26 1wfoA19 VAL 79 HG13 0.21 0.04 -0.08 -0.04 0.97 1.09 1wfoA19 VAL 79 HG23 0.19 -0.00 -0.08 -0.04 0.95 1.02 1wfoA19 LEU 80 H 0.27 0.91 0.30 -0.55 8.37 9.31 1wfoA19 LEU 80 HA 0.21 0.18 0.91 -0.75 4.35 4.89 1wfoA19 LEU 80 HB2 0.35 -0.00 -0.09 -0.04 1.64 1.85 1wfoA19 LEU 80 HB3 0.33 -0.05 0.09 -0.04 1.64 1.96 1wfoA19 LEU 80 HG 0.21 -0.00 -0.42 -0.04 1.64 1.39 1wfoA19 LEU 80 HD13 0.11 0.00 -0.25 -0.04 0.93 0.75 1wfoA19 LEU 80 HD23 0.43 -0.01 -0.02 -0.04 0.89 1.26 1wfoA19 ALA 81 H 0.20 0.09 0.14 -0.55 8.40 8.28 1wfoA19 ALA 81 HA 0.15 0.28 0.67 -0.75 4.34 4.68 1wfoA19 ALA 81 HB3 0.10 -0.03 0.07 -0.04 1.41 1.52 1wfoA19 PRO 82 HA 0.41 0.11 0.31 -0.51 4.44 4.75 1wfoA19 PRO 82 HB2 0.09 0.06 -0.13 -0.04 2.28 2.25 1wfoA19 PRO 82 HB3 0.05 -0.13 -0.75 -0.04 2.02 1.14 1wfoA19 PRO 82 HG2 0.05 -0.02 -0.03 -0.04 2.03 1.99 1wfoA19 PRO 82 HG3 0.03 0.24 -0.04 -0.04 2.03 2.23 1wfoA19 PRO 82 HD2 0.08 0.01 0.16 -0.04 3.68 3.89 1wfoA19 PRO 82 HD3 0.09 0.32 0.27 -0.04 3.65 4.29 1wfoA19 SER 83 H 0.11 0.00 -0.58 -0.55 8.46 7.44 1wfoA19 SER 83 HA 0.02 0.29 0.84 -0.75 4.49 4.89 1wfoA19 SER 83 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 1wfoA19 SER 83 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 1wfoA19 ALA 84 H 0.03 0.33 -0.42 -0.55 8.40 7.79 1wfoA19 ALA 84 HA -0.09 0.09 0.85 -0.75 4.34 4.44 1wfoA19 ALA 84 HB3 0.21 -0.01 -0.00 -0.04 1.41 1.57 1wfoA19 ARG 85 H -0.39 0.07 0.20 -0.55 8.46 7.79 1wfoA19 ARG 85 HA -1.12 0.29 0.89 -0.75 4.34 3.65 1wfoA19 ARG 85 HB2 -0.33 -0.04 0.09 -0.04 1.90 1.57 1wfoA19 ARG 85 HB3 -0.43 -0.01 0.02 -0.04 1.80 1.33 1wfoA19 ARG 85 HG2 -0.35 0.02 -0.16 -0.04 1.67 1.14 1wfoA19 ARG 85 HG3 -0.23 -0.05 -0.01 -0.04 1.67 1.33 1wfoA19 ARG 85 HD2 -0.36 -0.02 0.18 -0.04 3.22 2.98 1wfoA19 ARG 85 HD3 -0.43 0.13 0.24 -0.04 3.22 3.11 1wfoA19 GLN 86 H -0.50 0.06 0.20 -0.55 8.47 7.68 1wfoA19 GLN 86 HA -0.49 0.21 0.84 -0.75 4.36 4.17 1wfoA19 GLN 86 HB2 -0.05 0.26 0.08 -0.04 2.15 2.39 1wfoA19 GLN 86 HB3 -0.25 -0.02 -0.12 -0.04 2.02 1.60 1wfoA19 GLN 86 HG2 -0.15 -0.12 0.05 -0.04 2.40 2.15 1wfoA19 GLN 86 HG3 -0.06 -0.01 -0.19 -0.04 2.39 2.09 1wfoA19 GLN 86 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.80 1wfoA19 GLN 86 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.54 1wfoA19 TYR 87 H 0.49 0.54 0.19 -0.55 8.29 8.97 1wfoA19 TYR 87 HA 0.19 0.09 0.85 -0.75 4.56 4.93 1wfoA19 TYR 87 HB2 0.50 0.02 -0.22 -0.04 3.06 3.32 1wfoA19 TYR 87 HB3 0.39 -0.00 -0.04 -0.04 2.98 3.29 1wfoA19 TYR 87 HD2 0.25 -0.05 -0.18 -0.04 7.15 7.13 1wfoA19 TYR 87 HE2 0.09 -0.06 -0.15 -0.04 6.85 6.69 1wfoA19 THR 88 H -0.27 0.13 0.13 -0.55 8.28 7.73 1wfoA19 THR 88 HA -0.11 0.20 0.99 -0.75 4.39 4.72 1wfoA19 THR 88 HB -0.17 -0.04 0.12 -0.04 4.32 4.19 1wfoA19 THR 88 HG23 -0.08 0.04 -0.05 -0.04 1.22 1.09 1wfoA19 ALA 89 H -0.05 0.88 0.43 -0.55 8.40 9.11 1wfoA19 ALA 89 HA -0.22 0.20 0.89 -0.75 4.34 4.45 1wfoA19 ALA 89 HB3 0.10 -0.02 -0.04 -0.04 1.41 1.41 1wfoA19 THR 90 H -0.14 0.32 0.20 -0.55 8.28 8.11 1wfoA19 THR 90 HA -0.07 0.22 0.72 -0.75 4.39 4.50 1wfoA19 THR 90 HB -0.04 0.00 0.10 -0.04 4.32 4.35 1wfoA19 THR 90 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.84 1wfoA19 GLY 91 H -0.04 0.69 0.33 -0.55 8.43 8.87 1wfoA19 GLY 91 HA2 -0.01 0.00 0.37 -0.51 4.01 3.87 1wfoA19 GLY 91 HA3 -0.02 0.12 0.70 -0.51 4.01 4.31 1wfoA19 LEU 92 H -0.11 0.02 -0.33 -0.55 8.37 7.40 1wfoA19 LEU 92 HA -0.14 0.07 0.35 -0.75 4.35 3.88 1wfoA19 LEU 92 HB2 -0.17 0.08 -0.16 -0.04 1.64 1.35 1wfoA19 LEU 92 HB3 -0.79 0.03 -0.08 -0.04 1.64 0.76 1wfoA19 LEU 92 HG -0.95 0.01 -0.18 -0.04 1.64 0.47 1wfoA19 LEU 92 HD13 -0.32 -0.01 -0.46 -0.04 0.93 0.10 1wfoA19 LEU 92 HD23 -0.13 0.01 -0.33 -0.04 0.89 0.40 1wfoA19 LYS 93 H 0.51 0.08 0.06 -0.55 8.42 8.51 1wfoA19 LYS 93 HA 0.10 0.18 0.70 -0.75 4.32 4.54 1wfoA19 LYS 93 HB2 0.12 -0.00 0.03 -0.04 1.87 1.97 1wfoA19 LYS 93 HB3 0.17 -0.08 0.06 -0.04 1.79 1.91 1wfoA19 LYS 93 HG2 0.06 0.29 -0.21 -0.04 1.46 1.57 1wfoA19 LYS 93 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 1wfoA19 LYS 93 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.47 1wfoA19 LYS 93 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1wfoA19 LYS 93 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1wfoA19 LYS 93 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 1wfoA19 PRO 94 HA 0.08 0.12 0.46 -0.51 4.44 4.59 1wfoA19 PRO 94 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 1wfoA19 PRO 94 HB3 0.04 -0.13 -0.01 -0.04 2.02 1.87 1wfoA19 PRO 94 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 1wfoA19 PRO 94 HG3 0.03 -0.02 0.02 -0.04 2.03 2.02 1wfoA19 PRO 94 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1wfoA19 PRO 94 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 1wfoA19 GLU 95 H 0.04 0.77 0.37 -0.55 8.60 9.23 1wfoA19 GLU 95 HA 0.01 0.02 0.41 -0.75 4.29 3.98 1wfoA19 GLU 95 HB2 0.01 0.25 0.12 -0.04 2.09 2.43 1wfoA19 GLU 95 HB3 0.00 -0.03 0.23 -0.04 1.99 2.15 1wfoA19 GLU 95 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.24 1wfoA19 GLU 95 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 1wfoA19 SER 96 H 0.03 0.13 0.16 -0.55 8.46 8.24 1wfoA19 SER 96 HA -0.05 0.16 0.63 -0.75 4.49 4.47 1wfoA19 SER 96 HB2 -0.04 0.20 -0.21 -0.04 3.95 3.86 1wfoA19 SER 96 HB3 -0.27 -0.13 0.09 -0.04 3.93 3.58 1wfoA19 VAL 97 H -0.19 0.21 0.19 -0.55 8.24 7.90 1wfoA19 VAL 97 HA -0.00 0.24 0.90 -0.75 4.13 4.51 1wfoA19 VAL 97 HB -0.07 -0.05 0.03 -0.04 2.12 1.99 1wfoA19 VAL 97 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1wfoA19 VAL 97 HG23 -0.04 0.04 -0.31 -0.04 0.95 0.59 1wfoA19 TYR 98 H 0.19 0.51 0.17 -0.55 8.29 8.60 1wfoA19 TYR 98 HA 0.03 0.26 0.96 -0.75 4.56 5.05 1wfoA19 TYR 98 HB2 0.22 0.18 0.07 -0.04 3.06 3.48 1wfoA19 TYR 98 HB3 0.02 -0.00 -0.16 -0.04 2.98 2.80 1wfoA19 TYR 98 HD2 0.03 0.01 -0.33 -0.04 7.15 6.82 1wfoA19 TYR 98 HE2 0.03 0.19 -0.07 -0.04 6.85 6.97 1wfoA19 LEU 99 H 0.10 0.62 0.27 -0.55 8.37 8.82 1wfoA19 LEU 99 HA 0.19 0.14 0.81 -0.75 4.35 4.73 1wfoA19 LEU 99 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.56 1wfoA19 LEU 99 HB3 0.03 0.04 0.10 -0.04 1.64 1.76 1wfoA19 LEU 99 HG 0.03 -0.01 -0.12 -0.04 1.64 1.49 1wfoA19 LEU 99 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.58 1wfoA19 LEU 99 HD23 0.10 0.02 -0.23 -0.04 0.89 0.74 1wfoA19 PHE 100 H 0.43 1.17 0.42 -0.55 8.34 9.82 1wfoA19 PHE 100 HA 0.08 0.37 0.96 -0.75 4.62 5.28 1wfoA19 PHE 100 HB2 0.32 0.21 0.23 -0.04 3.15 3.87 1wfoA19 PHE 100 HB3 0.08 -0.03 -0.03 -0.04 3.06 3.04 1wfoA19 PHE 100 HD2 0.17 0.07 -0.17 -0.04 7.28 7.30 1wfoA19 PHE 100 HE2 0.20 0.01 -0.16 -0.04 7.38 7.40 1wfoA19 PHE 100 HZ 0.03 -0.08 -0.15 -0.04 7.32 7.08 1wfoA19 ARG 101 H -0.06 0.61 0.32 -0.55 8.46 8.78 1wfoA19 ARG 101 HA -0.01 0.36 1.02 -0.75 4.34 4.96 1wfoA19 ARG 101 HB2 -0.06 0.00 -0.01 -0.04 1.90 1.79 1wfoA19 ARG 101 HB3 -0.12 -0.09 0.07 -0.04 1.80 1.62 1wfoA19 ARG 101 HG2 -0.06 0.03 -0.24 -0.04 1.67 1.35 1wfoA19 ARG 101 HG3 -0.02 0.04 -0.32 -0.04 1.67 1.33 1wfoA19 ARG 101 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 1wfoA19 ARG 101 HD3 -0.03 -0.04 -0.14 -0.04 3.22 2.98 1wfoA19 ILE 102 H -0.09 0.76 0.36 -0.55 8.25 8.74 1wfoA19 ILE 102 HA -0.30 0.38 1.09 -0.75 4.18 4.59 1wfoA19 ILE 102 HB -0.28 0.00 0.18 -0.04 1.89 1.76 1wfoA19 ILE 102 HG12 -1.12 -0.02 -0.14 -0.04 1.49 0.17 1wfoA19 ILE 102 HG13 -0.29 -0.09 -0.31 -0.04 1.21 0.47 1wfoA19 ILE 102 HG23 -0.95 0.01 -0.12 -0.04 0.93 -0.17 1wfoA19 ILE 102 HD13 -0.25 0.00 -0.15 -0.04 0.88 0.45 1wfoA19 THR 103 H -0.01 0.46 0.47 -0.55 8.28 8.65 1wfoA19 THR 103 HA 0.12 0.23 0.82 -0.75 4.39 4.80 1wfoA19 THR 103 HB 0.10 -0.11 -0.04 -0.04 4.32 4.23 1wfoA19 THR 103 HG23 0.25 -0.00 -0.01 -0.04 1.22 1.42 1wfoA19 ALA 104 H 0.10 0.28 0.22 -0.55 8.40 8.46 1wfoA19 ALA 104 HA -0.76 0.23 1.18 -0.75 4.34 4.24 1wfoA19 ALA 104 HB3 -0.52 0.01 0.12 -0.04 1.41 0.97 1wfoA19 GLN 105 H -0.69 0.66 0.40 -0.55 8.47 8.29 1wfoA19 GLN 105 HA -1.41 0.32 1.10 -0.75 4.36 3.61 1wfoA19 GLN 105 HB2 -2.50 0.02 -0.28 -0.04 2.15 -0.66 1wfoA19 GLN 105 HB3 -0.65 -0.13 -0.02 -0.04 2.02 1.17 1wfoA19 GLN 105 HG2 -0.56 0.07 -0.27 -0.04 2.40 1.61 1wfoA19 GLN 105 HG3 -1.19 0.01 -0.08 -0.04 2.39 1.09 1wfoA19 GLN 105 HE21 -0.08 0.02 -0.09 -0.04 6.97 6.78 1wfoA19 GLN 105 HE22 0.07 -0.03 -0.09 -0.04 7.69 7.61 1wfoA19 THR 106 H -0.50 0.68 0.32 -0.55 8.28 8.23 1wfoA19 THR 106 HA -0.22 0.30 0.89 -0.75 4.39 4.61 1wfoA19 THR 106 HB -0.13 -0.18 0.11 -0.04 4.32 4.08 1wfoA19 THR 106 HG23 -0.17 0.06 -0.36 -0.04 1.22 0.71 1wfoA19 ARG 107 H -0.11 0.17 0.13 -0.55 8.46 8.10 1wfoA19 ARG 107 HA -0.10 0.17 0.50 -0.75 4.34 4.16 1wfoA19 ARG 107 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 1wfoA19 ARG 107 HB3 -0.06 0.03 0.11 -0.04 1.80 1.83 1wfoA19 ARG 107 HG2 -0.06 -0.08 0.08 -0.04 1.67 1.57 1wfoA19 ARG 107 HG3 -0.05 0.05 -0.27 -0.04 1.67 1.37 1wfoA19 ARG 107 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1wfoA19 ARG 107 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.13 1wfoA19 LYS 108 H -0.10 -0.02 -0.21 -0.55 8.42 7.52 1wfoA19 LYS 108 HA -0.04 0.18 0.63 -0.75 4.32 4.33 1wfoA19 LYS 108 HB2 -0.06 -0.01 -0.03 -0.04 1.87 1.73 1wfoA19 LYS 108 HB3 -0.03 0.02 0.03 -0.04 1.79 1.76 1wfoA19 LYS 108 HG2 -0.05 -0.05 -0.07 -0.04 1.46 1.24 1wfoA19 LYS 108 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.25 1wfoA19 LYS 108 HD2 -0.04 0.05 -0.37 -0.04 1.69 1.28 1wfoA19 LYS 108 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.48 1wfoA19 LYS 108 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1wfoA19 LYS 108 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1wfoA19 GLY 109 H -0.17 0.01 -0.20 -0.55 8.43 7.52 1wfoA19 GLY 109 HA2 -0.15 0.10 0.19 -0.51 4.01 3.64 1wfoA19 GLY 109 HA3 -0.01 0.15 0.72 -0.51 4.01 4.36 1wfoA19 TRP 110 H 0.19 0.21 0.10 -0.55 7.97 7.93 1wfoA19 TRP 110 HA -0.06 0.35 1.12 -0.75 4.62 5.27 1wfoA19 TRP 110 HB2 -0.04 -0.07 0.16 -0.04 3.23 3.24 1wfoA19 TRP 110 HB3 -0.05 0.12 0.04 -0.04 3.23 3.29 1wfoA19 TRP 110 HD1 -0.03 -0.04 -0.06 -0.04 7.22 7.04 1wfoA19 TRP 110 HE1 -0.03 -0.02 -0.11 -0.04 10.20 10.00 1wfoA19 TRP 110 HE3 -0.09 0.07 -0.18 -0.04 7.59 7.34 1wfoA19 TRP 110 HZ2 -0.02 -0.02 -0.17 -0.04 7.44 7.19 1wfoA19 TRP 110 HZ3 -0.07 0.03 -0.62 -0.04 7.13 6.43 1wfoA19 TRP 110 HH2 -0.01 0.20 -0.58 -0.04 7.19 6.75 1wfoA19 GLY 111 H 0.02 0.14 0.12 -0.55 8.43 8.16 1wfoA19 GLY 111 HA2 0.04 -0.02 0.40 -0.51 4.01 3.92 1wfoA19 GLY 111 HA3 0.02 0.30 0.37 -0.51 4.01 4.19 1wfoA19 GLU 112 H 0.04 0.26 0.10 -0.55 8.60 8.45 1wfoA19 GLU 112 HA 0.04 0.01 0.29 -0.75 4.29 3.87 1wfoA19 GLU 112 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1wfoA19 GLU 112 HB3 0.04 -0.05 -0.26 -0.04 1.99 1.68 1wfoA19 GLU 112 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1wfoA19 GLU 112 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1wfoA19 ALA 113 H 0.03 0.15 0.17 -0.55 8.40 8.20 1wfoA19 ALA 113 HA 0.03 0.36 1.00 -0.75 4.34 4.98 1wfoA19 ALA 113 HB3 -0.01 0.00 -0.14 -0.04 1.41 1.22 1wfoA19 ALA 114 H -0.00 0.57 0.35 -0.55 8.40 8.77 1wfoA19 ALA 114 HA 0.03 0.04 0.82 -0.75 4.34 4.48 1wfoA19 ALA 114 HB3 0.03 -0.04 0.14 -0.04 1.41 1.50 1wfoA19 GLU 115 H 0.04 0.15 0.23 -0.55 8.60 8.48 1wfoA19 GLU 115 HA 0.06 0.31 0.95 -0.75 4.29 4.86 1wfoA19 GLU 115 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 1wfoA19 GLU 115 HB3 0.05 -0.04 -0.08 -0.04 1.99 1.88 1wfoA19 GLU 115 HG2 0.02 0.03 -0.19 -0.04 2.34 2.16 1wfoA19 GLU 115 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 1wfoA19 ALA 116 H 0.18 0.74 0.33 -0.55 8.40 9.11 1wfoA19 ALA 116 HA 0.16 0.10 0.93 -0.75 4.34 4.78 1wfoA19 ALA 116 HB3 0.28 0.01 -0.04 -0.04 1.41 1.63 1wfoA19 LEU 117 H 0.13 0.16 0.19 -0.55 8.37 8.29 1wfoA19 LEU 117 HA 0.17 0.37 1.05 -0.75 4.35 5.18 1wfoA19 LEU 117 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1wfoA19 LEU 117 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 1wfoA19 LEU 117 HG 0.08 -0.05 -0.21 -0.04 1.64 1.43 1wfoA19 LEU 117 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1wfoA19 LEU 117 HD23 0.04 -0.02 -0.34 -0.04 0.89 0.52 1wfoA19 VAL 118 H 0.04 0.44 0.28 -0.55 8.24 8.46 1wfoA19 VAL 118 HA -0.44 0.08 0.71 -0.75 4.13 3.73 1wfoA19 VAL 118 HB -2.85 0.08 -0.23 -0.04 2.12 -0.92 1wfoA19 VAL 118 HG13 -0.11 -0.02 -0.03 -0.04 0.97 0.77 1wfoA19 VAL 118 HG23 -0.61 0.05 -0.08 -0.04 0.95 0.27 1wfoA19 VAL 119 H -0.13 0.14 0.15 -0.55 8.24 7.85 1wfoA19 VAL 119 HA 0.03 0.19 0.89 -0.75 4.13 4.48 1wfoA19 VAL 119 HB -0.04 0.01 0.10 -0.04 2.12 2.14 1wfoA19 VAL 119 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 1wfoA19 VAL 119 HG23 -0.02 -0.05 -0.07 -0.04 0.95 0.77 1wfoA19 THR 120 H 0.07 0.34 0.30 -0.55 8.28 8.45 1wfoA19 THR 120 HA 0.04 0.37 0.89 -0.75 4.39 4.95 1wfoA19 THR 120 HB 0.09 -0.05 0.06 -0.04 4.32 4.38 1wfoA19 THR 120 HG23 0.21 0.02 -0.19 -0.04 1.22 1.22 1wfoA19 THR 121 H 0.02 0.58 -0.01 -0.55 8.28 8.32 1wfoA19 THR 121 HA 0.02 -0.06 0.37 -0.75 4.39 3.96 1wfoA19 THR 121 HB 0.01 0.15 0.05 -0.04 4.32 4.49 1wfoA19 THR 121 HG23 -0.00 0.07 -0.33 -0.04 1.22 0.91 1wfoA19 GLU 122 H 0.01 0.04 0.17 -0.55 8.60 8.27 1wfoA19 GLU 122 HA 0.01 0.24 0.83 -0.75 4.29 4.62 1wfoA19 GLU 122 HB2 0.00 -0.03 0.09 -0.04 2.09 2.12 1wfoA19 GLU 122 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1wfoA19 GLU 122 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1wfoA19 GLU 122 HG3 0.01 -0.13 -0.04 -0.04 2.34 2.14 1wfoA19 LYS 123 H 0.00 -0.11 0.02 -0.55 8.42 7.78 1wfoA19 LYS 123 HA 0.00 0.14 0.55 -0.75 4.32 4.25 1wfoA19 LYS 123 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.79 1wfoA19 LYS 123 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1wfoA19 LYS 123 HG2 0.00 0.05 0.02 -0.04 1.46 1.48 1wfoA19 LYS 123 HG3 0.00 0.04 -0.04 -0.04 1.46 1.41 1wfoA19 LYS 123 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 1wfoA19 LYS 123 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1wfoA19 LYS 123 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1wfoA19 LYS 123 HE3 0.00 0.04 -0.01 -0.04 2.99 2.97 1wfoA19 ARG 124 H 0.00 0.05 0.14 -0.55 8.46 8.10 1wfoA19 ARG 124 HA -0.00 0.27 0.76 -0.75 4.34 4.61 1wfoA19 ARG 124 HB2 0.00 -0.02 0.15 -0.04 1.90 1.99 1wfoA19 ARG 124 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1wfoA19 ARG 124 HG2 0.00 0.04 0.05 -0.04 1.67 1.72 1wfoA19 ARG 124 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 1wfoA19 ARG 124 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1wfoA19 ARG 124 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1wfoA19 SER 125 H -0.00 0.22 0.21 -0.55 8.46 8.34 1wfoA19 SER 125 HA -0.00 0.13 0.42 -0.75 4.49 4.29 1wfoA19 SER 125 HB2 -0.00 0.11 -0.33 -0.04 3.95 3.68 1wfoA19 SER 125 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 1wfoA19 GLY 126 H -0.00 0.18 -0.03 -0.55 8.43 8.03 1wfoA19 GLY 126 HA2 -0.00 0.20 0.76 -0.51 4.01 4.46 1wfoA19 GLY 126 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 1wfoA19 PRO 127 HA -0.00 0.06 0.55 -0.51 4.44 4.54 1wfoA19 PRO 127 HB2 0.00 0.02 -0.05 -0.04 2.28 2.20 1wfoA19 PRO 127 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1wfoA19 PRO 127 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1wfoA19 PRO 127 HG3 0.00 0.05 0.01 -0.04 2.03 2.04 1wfoA19 PRO 127 HD2 0.00 0.14 0.13 -0.04 3.68 3.91 1wfoA19 PRO 127 HD3 0.00 0.08 -0.18 -0.04 3.65 3.50 1wfoA19 SER 128 H -0.00 0.17 0.10 -0.55 8.46 8.18 1wfoA19 SER 128 HA -0.00 0.22 0.98 -0.75 4.49 4.94 1wfoA19 SER 128 HB2 -0.00 0.06 -0.07 -0.04 3.95 3.90 1wfoA19 SER 128 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 1wfoA19 SER 129 H -0.00 0.20 -0.00 -0.55 8.46 8.11 1wfoA19 SER 129 HA 0.00 -0.00 0.50 -0.75 4.49 4.24 1wfoA19 SER 129 HB2 0.00 -0.01 0.12 -0.04 3.95 4.01 1wfoA19 SER 129 HB3 0.00 0.13 -0.02 -0.04 3.93 4.00 1wfoA19 GLY 130 H -0.00 0.07 0.13 -0.55 8.43 8.08 1wfoA19 GLY 130 HA2 -0.00 0.13 0.22 -0.51 4.01 3.85 1wfoA19 GLY 130 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74