============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 2 0.900 37.928 52.248 5.811 -99.200 -91.000 TRP 8 1.040 50.646 44.558 14.694 -99.200 -91.000 TRP6 8 1.020 49.789 44.281 12.498 -99.200 -91.000 HIS 10 0.900 55.317 52.592 21.098 -99.200 -91.000 PHE 15 1.000 59.303 48.633 6.486 -99.200 -91.000 PHE 18 1.000 51.289 50.252 -0.460 -99.200 -91.000 PHE 25 1.000 58.834 36.980 -5.940 -99.200 -91.000 PHE 30 1.000 52.059 37.867 7.246 -99.200 -91.000 PHE 31 1.000 54.937 33.286 7.164 -99.200 -91.000 TRP 56 1.040 49.657 38.926 -11.408 -99.200 -91.000 TRP6 56 1.020 49.785 41.291 -11.220 -99.200 -91.000 HIS 57 0.900 49.029 36.470 -7.134 -99.200 -91.000 PHE 59 1.000 38.702 31.817 -5.953 -99.200 -91.000 HIS 90 0.900 47.818 25.873 5.177 -99.200 -91.000 PHE 94 1.000 43.740 29.782 1.042 -99.200 -91.000 PHE 96 1.000 42.727 30.340 -9.583 -99.200 -91.000 HIS 98 0.900 52.648 27.543 -15.269 -99.200 -91.000 HIS 99 0.900 50.329 34.298 -11.322 -99.200 -91.000 TYR 119 0.840 44.196 25.450 5.478 -99.200 -91.000 PHE 128 1.000 33.339 37.486 1.640 -99.200 -91.000 HIS 135 0.900 31.952 52.249 1.790 -99.200 -91.000 TRP 139 1.040 41.802 54.433 3.070 -99.200 -91.000 TRP6 139 1.020 44.004 53.685 3.560 -99.200 -91.000 HIS 140 0.900 44.012 48.347 3.183 -99.200 -91.000 TYR 143 0.840 48.070 55.067 1.509 -99.200 -91.000 HIS 150 0.900 52.299 46.389 -11.614 -99.200 -91.000 PHE 155 1.000 59.722 45.804 1.124 -99.200 -91.000 TRP 174 1.040 63.696 44.725 4.746 -99.200 -91.000 TRP6 174 1.020 61.823 43.348 5.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gn3A1 MET 1 HA -0.30 -0.10 0.21 -0.75 4.52 3.58 3gn3A1 MET 1 HB2 -0.18 0.06 0.03 -0.04 2.15 2.02 3gn3A1 MET 1 HB3 -0.24 -0.09 -0.06 -0.04 2.03 1.60 3gn3A1 MET 1 HG2 -0.18 -0.07 -0.02 -0.04 2.63 2.32 3gn3A1 MET 1 HG3 -0.14 0.02 0.01 -0.04 2.56 2.41 3gn3A1 MET 1 HE3 -0.12 -0.00 -0.11 -0.04 2.10 1.83 3gn3A1 HIS 2 H -0.56 0.14 0.08 -0.55 8.41 7.53 3gn3A1 HIS 2 HA -0.38 0.10 0.49 -0.75 4.63 4.09 3gn3A1 HIS 2 HB2 -1.56 -0.00 0.07 -0.04 3.26 1.72 3gn3A1 HIS 2 HB3 -0.63 0.01 0.07 -0.04 3.20 2.60 3gn3A1 HIS 2 HD2 -0.13 0.01 0.03 -0.04 6.97 6.83 3gn3A1 HIS 2 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.64 3gn3A1 SER 3 H -0.85 0.06 -0.24 -0.55 8.46 6.88 3gn3A1 SER 3 HA -1.69 0.06 0.18 -0.75 4.49 2.29 3gn3A1 SER 3 HB2 -0.24 0.06 0.00 -0.04 3.95 3.73 3gn3A1 SER 3 HB3 -0.40 -0.02 0.03 -0.04 3.93 3.50 3gn3A1 ASP 4 H -0.37 0.24 -0.62 -0.55 8.40 7.11 3gn3A1 ASP 4 HA -0.21 0.18 0.51 -0.75 4.63 4.36 3gn3A1 ASP 4 HB2 -0.15 0.02 0.07 -0.04 2.71 2.62 3gn3A1 ASP 4 HB3 -0.15 0.04 -0.25 -0.04 2.70 2.30 3gn3A1 ALA 5 H -0.24 0.29 0.02 -0.55 8.40 7.93 3gn3A1 ALA 5 HA -0.21 0.10 0.62 -0.75 4.34 4.10 3gn3A1 ALA 5 HB3 -0.12 -0.01 0.15 -0.04 1.41 1.39 3gn3A1 LEU 6 H -0.12 0.15 -0.06 -0.55 8.37 7.79 3gn3A1 LEU 6 HA -0.43 0.05 0.38 -0.75 4.35 3.59 3gn3A1 LEU 6 HB2 0.07 0.15 0.23 -0.04 1.64 2.04 3gn3A1 LEU 6 HB3 0.20 -0.11 0.24 -0.04 1.64 1.93 3gn3A1 LEU 6 HG 0.19 -0.01 -0.02 -0.04 1.64 1.76 3gn3A1 LEU 6 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 3gn3A1 LEU 6 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3gn3A1 SER 7 H -0.85 0.55 0.26 -0.55 8.46 7.88 3gn3A1 SER 7 HA -0.01 0.27 1.05 -0.75 4.49 5.05 3gn3A1 SER 7 HB2 -0.17 -0.12 -0.39 -0.04 3.95 3.22 3gn3A1 SER 7 HB3 -0.25 0.10 -0.01 -0.04 3.93 3.73 3gn3A1 TRP 8 H 0.30 0.63 0.39 -0.55 7.97 8.75 3gn3A1 TRP 8 HA 0.03 0.14 0.90 -0.75 4.62 4.93 3gn3A1 TRP 8 HB2 0.04 -0.01 0.05 -0.04 3.23 3.27 3gn3A1 TRP 8 HB3 0.04 -0.07 0.07 -0.04 3.23 3.22 3gn3A1 TRP 8 HD1 0.03 -0.04 0.05 -0.04 7.22 7.21 3gn3A1 TRP 8 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.07 3gn3A1 TRP 8 HE3 0.03 0.18 -0.20 -0.04 7.59 7.56 3gn3A1 TRP 8 HZ2 0.04 0.05 -0.17 -0.04 7.44 7.32 3gn3A1 TRP 8 HZ3 0.04 -0.01 -0.20 -0.04 7.13 6.92 3gn3A1 TRP 8 HH2 0.06 -0.03 -0.07 -0.04 7.19 7.11 3gn3A1 GLY 9 H 0.24 0.05 0.19 -0.55 8.43 8.37 3gn3A1 GLY 9 HA2 0.11 -0.07 0.49 -0.51 4.01 4.03 3gn3A1 GLY 9 HA3 0.09 0.18 0.79 -0.51 4.01 4.57 3gn3A1 HIS 10 H -0.29 0.52 0.36 -0.55 8.41 8.45 3gn3A1 HIS 10 HA 0.03 0.15 0.69 -0.75 4.63 4.75 3gn3A1 HIS 10 HB2 0.01 -0.02 0.14 -0.04 3.26 3.35 3gn3A1 HIS 10 HB3 0.02 -0.03 -0.16 -0.04 3.20 2.98 3gn3A1 HIS 10 HD2 0.02 0.00 -0.07 -0.04 6.97 6.88 3gn3A1 HIS 10 HE1 0.03 -0.10 -0.11 -0.04 7.75 7.52 3gn3A1 GLY 11 H -0.10 0.41 -0.17 -0.55 8.43 8.03 3gn3A1 GLY 11 HA2 -0.05 0.24 0.13 -0.51 4.01 3.83 3gn3A1 GLY 11 HA3 -0.06 -0.20 -0.76 -0.51 4.01 2.49 3gn3A1 PRO 12 HA 0.04 0.10 0.43 -0.51 4.44 4.50 3gn3A1 PRO 12 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 3gn3A1 PRO 12 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3gn3A1 PRO 12 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 3gn3A1 PRO 12 HG3 0.02 -0.02 0.09 -0.04 2.03 2.08 3gn3A1 PRO 12 HD2 0.00 0.23 0.25 -0.04 3.68 4.13 3gn3A1 PRO 12 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 3gn3A1 ARG 13 H 0.02 0.55 0.03 -0.55 8.46 8.51 3gn3A1 ARG 13 HA 0.05 0.06 0.87 -0.75 4.34 4.57 3gn3A1 ARG 13 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 3gn3A1 ARG 13 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 3gn3A1 ARG 13 HG2 0.03 -0.06 0.00 -0.04 1.67 1.60 3gn3A1 ARG 13 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 3gn3A1 ARG 13 HD2 0.01 0.18 -0.06 -0.04 3.22 3.31 3gn3A1 ARG 13 HD3 0.02 0.11 0.00 -0.04 3.22 3.31 3gn3A1 LEU 14 H 0.08 0.12 0.19 -0.55 8.37 8.21 3gn3A1 LEU 14 HA 0.11 0.20 0.74 -0.75 4.35 4.65 3gn3A1 LEU 14 HB2 0.07 0.11 -0.02 -0.04 1.64 1.76 3gn3A1 LEU 14 HB3 0.09 -0.15 0.17 -0.04 1.64 1.72 3gn3A1 LEU 14 HG 0.09 -0.09 -0.30 -0.04 1.64 1.30 3gn3A1 LEU 14 HD13 0.07 0.05 -0.14 -0.04 0.93 0.87 3gn3A1 LEU 14 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.83 3gn3A1 PHE 15 H 0.22 0.87 0.39 -0.55 8.34 9.27 3gn3A1 PHE 15 HA 0.04 0.29 1.06 -0.75 4.62 5.25 3gn3A1 PHE 15 HB2 0.03 0.01 -0.03 -0.04 3.15 3.12 3gn3A1 PHE 15 HB3 0.04 -0.01 0.24 -0.04 3.06 3.29 3gn3A1 PHE 15 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 3gn3A1 PHE 15 HE2 -0.20 -0.04 -0.13 -0.04 7.38 6.97 3gn3A1 PHE 15 HZ -1.04 -0.05 -0.13 -0.04 7.32 6.06 3gn3A1 GLU 16 H -0.08 0.62 0.31 -0.55 8.60 8.90 3gn3A1 GLU 16 HA -0.16 0.30 1.07 -0.75 4.29 4.74 3gn3A1 GLU 16 HB2 0.03 -0.08 0.04 -0.04 2.09 2.03 3gn3A1 GLU 16 HB3 -0.16 0.02 -0.07 -0.04 1.99 1.74 3gn3A1 GLU 16 HG2 0.01 0.07 -0.18 -0.04 2.34 2.21 3gn3A1 GLU 16 HG3 0.06 -0.06 -0.31 -0.04 2.34 1.99 3gn3A1 VAL 17 H -0.28 0.70 0.37 -0.55 8.24 8.48 3gn3A1 VAL 17 HA -0.35 0.30 1.13 -0.75 4.13 4.46 3gn3A1 VAL 17 HB -0.18 -0.04 0.04 -0.04 2.12 1.91 3gn3A1 VAL 17 HG13 -0.39 -0.00 -0.21 -0.04 0.97 0.33 3gn3A1 VAL 17 HG23 -0.56 0.02 -0.25 -0.04 0.95 0.12 3gn3A1 PHE 18 H -0.02 0.67 0.31 -0.55 8.34 8.74 3gn3A1 PHE 18 HA -0.04 0.24 0.74 -0.75 4.62 4.81 3gn3A1 PHE 18 HB2 -0.15 -0.10 0.18 -0.04 3.15 3.05 3gn3A1 PHE 18 HB3 -0.08 -0.01 -0.12 -0.04 3.06 2.81 3gn3A1 PHE 18 HD2 -0.05 0.07 -0.23 -0.04 7.28 7.03 3gn3A1 PHE 18 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 3gn3A1 PHE 18 HZ -0.05 0.05 -0.20 -0.04 7.32 7.09 3gn3A1 LEU 19 H -0.00 0.71 0.41 -0.55 8.37 8.94 3gn3A1 LEU 19 HA -0.04 0.09 1.00 -0.75 4.35 4.65 3gn3A1 LEU 19 HB2 -0.05 0.02 -0.00 -0.04 1.64 1.57 3gn3A1 LEU 19 HB3 -0.06 -0.01 -0.16 -0.04 1.64 1.37 3gn3A1 LEU 19 HG -0.05 0.02 -0.51 -0.04 1.64 1.05 3gn3A1 LEU 19 HD13 0.11 0.00 -0.12 -0.04 0.93 0.88 3gn3A1 LEU 19 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 3gn3A1 GLU 20 H -0.08 0.13 0.15 -0.55 8.60 8.25 3gn3A1 GLU 20 HA -0.15 0.24 0.81 -0.75 4.29 4.44 3gn3A1 GLU 20 HB2 -0.28 0.40 0.22 -0.04 2.09 2.39 3gn3A1 GLU 20 HB3 -0.22 -0.08 0.21 -0.04 1.99 1.86 3gn3A1 GLU 20 HG2 -0.90 0.04 0.03 -0.04 2.34 1.47 3gn3A1 GLU 20 HG3 -0.42 -0.21 -0.17 -0.04 2.34 1.50 3gn3A1 PRO 21 HA -0.20 0.09 0.15 -0.51 4.44 3.96 3gn3A1 PRO 21 HB2 -0.14 0.04 -0.13 -0.04 2.28 2.02 3gn3A1 PRO 21 HB3 -0.20 0.07 0.00 -0.04 2.02 1.84 3gn3A1 PRO 21 HG2 -0.11 0.02 -0.08 -0.04 2.03 1.83 3gn3A1 PRO 21 HG3 -0.14 0.08 -0.04 -0.04 2.03 1.89 3gn3A1 PRO 21 HD2 -0.12 0.04 0.09 -0.04 3.68 3.65 3gn3A1 PRO 21 HD3 -0.12 0.24 0.14 -0.04 3.65 3.87 3gn3A1 THR 22 H -0.09 0.02 -0.43 -0.55 8.28 7.23 3gn3A1 THR 22 HA 0.04 0.31 0.85 -0.75 4.39 4.84 3gn3A1 THR 22 HB 0.24 0.04 0.04 -0.04 4.32 4.60 3gn3A1 THR 22 HG23 0.11 0.06 -0.16 -0.04 1.22 1.19 3gn3A1 CYS 23 H -0.07 0.54 -0.16 -0.55 8.50 8.26 3gn3A1 CYS 23 HA 0.22 0.22 0.83 -0.75 4.58 5.10 3gn3A1 CYS 23 HB2 -0.23 0.04 0.08 -0.04 2.97 2.82 3gn3A1 CYS 23 HB3 -0.11 0.14 0.22 -0.04 2.97 3.18 3gn3A1 PRO 24 HA -0.02 0.12 0.29 -0.51 4.44 4.31 3gn3A1 PRO 24 HB2 -0.50 0.06 0.01 -0.04 2.28 1.80 3gn3A1 PRO 24 HB3 -0.14 0.06 0.10 -0.04 2.02 2.00 3gn3A1 PRO 24 HG2 -0.63 0.00 0.14 -0.04 2.03 1.50 3gn3A1 PRO 24 HG3 -0.12 0.08 0.11 -0.04 2.03 2.05 3gn3A1 PRO 24 HD2 0.22 0.08 0.27 -0.04 3.68 4.20 3gn3A1 PRO 24 HD3 0.15 0.25 0.24 -0.04 3.65 4.26 3gn3A1 PHE 25 H -0.11 0.15 -0.11 -0.55 8.34 7.71 3gn3A1 PHE 25 HA 0.14 0.09 0.45 -0.75 4.62 4.54 3gn3A1 PHE 25 HB2 0.11 0.18 0.14 -0.04 3.15 3.54 3gn3A1 PHE 25 HB3 0.15 -0.02 0.13 -0.04 3.06 3.27 3gn3A1 PHE 25 HD2 0.13 0.01 0.06 -0.04 7.28 7.44 3gn3A1 PHE 25 HE2 0.13 0.01 0.03 -0.04 7.38 7.51 3gn3A1 PHE 25 HZ 0.10 0.01 0.02 -0.04 7.32 7.42 3gn3A1 SER 26 H 0.18 0.05 -0.32 -0.55 8.46 7.82 3gn3A1 SER 26 HA 0.12 0.06 0.43 -0.75 4.49 4.35 3gn3A1 SER 26 HB2 0.01 0.21 0.18 -0.04 3.95 4.30 3gn3A1 SER 26 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.82 3gn3A1 VAL 27 H 0.06 0.61 -0.11 -0.55 8.24 8.25 3gn3A1 VAL 27 HA 0.01 0.00 0.36 -0.75 4.13 3.75 3gn3A1 VAL 27 HB 0.09 0.09 0.11 -0.04 2.12 2.36 3gn3A1 VAL 27 HG13 0.26 0.01 -0.14 -0.04 0.97 1.05 3gn3A1 VAL 27 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 3gn3A1 LYS 28 H 0.17 0.49 -0.15 -0.55 8.42 8.37 3gn3A1 LYS 28 HA 0.25 0.01 0.39 -0.75 4.32 4.22 3gn3A1 LYS 28 HB2 0.15 0.06 0.14 -0.04 1.87 2.19 3gn3A1 LYS 28 HB3 0.26 0.09 0.12 -0.04 1.79 2.21 3gn3A1 LYS 28 HG2 0.19 0.16 -0.16 -0.04 1.46 1.61 3gn3A1 LYS 28 HG3 0.14 -0.03 0.01 -0.04 1.46 1.54 3gn3A1 LYS 28 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 3gn3A1 LYS 28 HD3 0.14 -0.03 -0.04 -0.04 1.68 1.70 3gn3A1 LYS 28 HE2 0.10 0.07 -0.06 -0.04 2.99 3.06 3gn3A1 LYS 28 HE3 0.11 -0.04 -0.04 -0.04 2.99 2.98 3gn3A1 ALA 29 H 0.30 0.49 -0.14 -0.55 8.40 8.50 3gn3A1 ALA 29 HA 0.60 0.07 0.43 -0.75 4.34 4.69 3gn3A1 ALA 29 HB3 0.47 -0.02 0.05 -0.04 1.41 1.88 3gn3A1 PHE 30 H 0.27 0.58 -0.20 -0.55 8.34 8.44 3gn3A1 PHE 30 HA 0.00 -0.02 0.33 -0.75 4.62 4.18 3gn3A1 PHE 30 HB2 -0.11 -0.02 -0.01 -0.04 3.15 2.96 3gn3A1 PHE 30 HB3 -0.27 0.13 0.19 -0.04 3.06 3.08 3gn3A1 PHE 30 HD2 -0.69 0.02 -0.08 -0.04 7.28 6.49 3gn3A1 PHE 30 HE2 -0.30 -0.01 -0.10 -0.04 7.38 6.93 3gn3A1 PHE 30 HZ -0.14 0.06 -0.05 -0.04 7.32 7.15 3gn3A1 PHE 31 H 0.10 0.70 -0.01 -0.55 8.34 8.57 3gn3A1 PHE 31 HA -0.25 -0.01 0.50 -0.75 4.62 4.10 3gn3A1 PHE 31 HB2 0.06 0.15 0.10 -0.04 3.15 3.41 3gn3A1 PHE 31 HB3 -0.02 -0.07 0.15 -0.04 3.06 3.08 3gn3A1 PHE 31 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 3gn3A1 PHE 31 HE2 0.09 0.01 -0.10 -0.04 7.38 7.33 3gn3A1 PHE 31 HZ 0.09 0.04 -0.04 -0.04 7.32 7.37 3gn3A1 LYS 32 H 0.16 0.50 -0.79 -0.55 8.42 7.73 3gn3A1 LYS 32 HA 0.01 0.09 0.96 -0.75 4.32 4.63 3gn3A1 LYS 32 HB2 0.24 0.20 0.10 -0.04 1.87 2.37 3gn3A1 LYS 32 HB3 -0.23 -0.17 0.13 -0.04 1.79 1.48 3gn3A1 LYS 32 HG2 -0.08 -0.09 -0.02 -0.04 1.46 1.23 3gn3A1 LYS 32 HG3 0.06 0.27 -0.08 -0.04 1.46 1.67 3gn3A1 LYS 32 HD2 -0.54 0.03 -0.02 -0.04 1.69 1.12 3gn3A1 LYS 32 HD3 -0.48 -0.21 0.03 -0.04 1.68 0.98 3gn3A1 LYS 32 HE2 -0.10 -0.15 -0.02 -0.04 2.99 2.69 3gn3A1 LYS 32 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 3gn3A1 LEU 33 H -0.03 0.60 0.02 -0.55 8.37 8.42 3gn3A1 LEU 33 HA 0.25 0.05 0.34 -0.75 4.35 4.24 3gn3A1 LEU 33 HB2 -0.23 0.09 0.12 -0.04 1.64 1.57 3gn3A1 LEU 33 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.53 3gn3A1 LEU 33 HG 0.16 0.25 0.09 -0.04 1.64 2.10 3gn3A1 LEU 33 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3gn3A1 LEU 33 HD23 0.29 -0.02 -0.11 -0.04 0.89 1.01 3gn3A1 ASP 34 H -0.13 0.19 -0.20 -0.55 8.40 7.71 3gn3A1 ASP 34 HA -0.12 0.08 0.47 -0.75 4.63 4.31 3gn3A1 ASP 34 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 3gn3A1 ASP 34 HB3 -0.07 0.01 -0.04 -0.04 2.70 2.56 3gn3A1 ASP 35 H -0.03 0.18 -0.18 -0.55 8.40 7.82 3gn3A1 ASP 35 HA -0.03 0.03 0.36 -0.75 4.63 4.24 3gn3A1 ASP 35 HB2 -0.05 0.14 0.06 -0.04 2.71 2.82 3gn3A1 ASP 35 HB3 -0.06 -0.05 -0.00 -0.04 2.70 2.55 3gn3A1 LEU 36 H 0.07 0.56 -0.22 -0.55 8.37 8.23 3gn3A1 LEU 36 HA 0.07 -0.02 0.29 -0.75 4.35 3.93 3gn3A1 LEU 36 HB2 0.47 0.02 0.04 -0.04 1.64 2.14 3gn3A1 LEU 36 HB3 0.25 0.09 0.10 -0.04 1.64 2.05 3gn3A1 LEU 36 HG 0.05 -0.03 -0.37 -0.04 1.64 1.24 3gn3A1 LEU 36 HD13 0.18 -0.00 -0.10 -0.04 0.93 0.96 3gn3A1 LEU 36 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3gn3A1 LEU 37 H 0.04 0.55 -0.19 -0.55 8.37 8.23 3gn3A1 LEU 37 HA 0.04 0.03 0.30 -0.75 4.35 3.96 3gn3A1 LEU 37 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 3gn3A1 LEU 37 HB3 -0.00 0.05 0.11 -0.04 1.64 1.76 3gn3A1 LEU 37 HG 0.05 -0.09 -0.10 -0.04 1.64 1.46 3gn3A1 LEU 37 HD13 0.10 0.00 -0.13 -0.04 0.93 0.86 3gn3A1 LEU 37 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 3gn3A1 ALA 38 H -0.00 0.57 -0.07 -0.55 8.40 8.35 3gn3A1 ALA 38 HA 0.00 -0.04 0.48 -0.75 4.34 4.02 3gn3A1 ALA 38 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 3gn3A1 GLN 39 H -0.01 0.78 -0.07 -0.55 8.47 8.63 3gn3A1 GLN 39 HA -0.01 0.04 0.48 -0.75 4.36 4.10 3gn3A1 GLN 39 HB2 -0.02 0.05 0.02 -0.04 2.15 2.15 3gn3A1 GLN 39 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.84 3gn3A1 GLN 39 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.27 3gn3A1 GLN 39 HG3 -0.03 0.13 0.04 -0.04 2.39 2.49 3gn3A1 GLN 39 HE21 -0.08 -0.09 -0.04 -0.04 6.97 6.73 3gn3A1 GLN 39 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.58 3gn3A1 ALA 40 H -0.00 0.83 0.04 -0.55 8.40 8.72 3gn3A1 ALA 40 HA -0.02 0.03 0.60 -0.75 4.34 4.19 3gn3A1 ALA 40 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.32 3gn3A1 GLY 41 H -0.00 0.55 -0.18 -0.55 8.43 8.25 3gn3A1 GLY 41 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 3gn3A1 GLY 41 HA3 -0.02 0.10 0.64 -0.51 4.01 4.23 3gn3A1 GLU 42 H -0.02 0.20 0.18 -0.55 8.60 8.41 3gn3A1 GLU 42 HA -0.07 0.17 0.52 -0.75 4.29 4.15 3gn3A1 GLU 42 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 3gn3A1 GLU 42 HB3 -0.07 -0.02 0.15 -0.04 1.99 2.00 3gn3A1 GLU 42 HG2 0.09 -0.06 0.14 -0.04 2.34 2.47 3gn3A1 GLU 42 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3gn3A1 ASP 43 H -0.09 0.05 -0.41 -0.55 8.40 7.41 3gn3A1 ASP 43 HA -0.33 0.15 0.60 -0.75 4.63 4.30 3gn3A1 ASP 43 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 3gn3A1 ASP 43 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 3gn3A1 ASN 44 H -0.07 0.41 -0.14 -0.55 8.53 8.18 3gn3A1 ASN 44 HA -0.02 0.13 0.84 -0.75 4.76 4.96 3gn3A1 ASN 44 HB2 -0.02 0.20 0.04 -0.04 2.88 3.05 3gn3A1 ASN 44 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 3gn3A1 ASN 44 HD21 -0.01 -0.15 0.08 -0.04 7.03 6.91 3gn3A1 ASN 44 HD22 -0.02 0.63 0.50 -0.04 7.74 8.80 3gn3A1 VAL 45 H -0.05 0.29 0.11 -0.55 8.24 8.04 3gn3A1 VAL 45 HA 0.02 0.36 1.00 -0.75 4.13 4.76 3gn3A1 VAL 45 HB 0.06 0.08 -0.06 -0.04 2.12 2.16 3gn3A1 VAL 45 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 3gn3A1 VAL 45 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 3gn3A1 THR 46 H 0.08 0.62 0.15 -0.55 8.28 8.58 3gn3A1 THR 46 HA 0.10 0.20 0.64 -0.75 4.39 4.57 3gn3A1 THR 46 HB 0.08 -0.11 -0.04 -0.04 4.32 4.21 3gn3A1 THR 46 HG23 0.07 0.03 -0.21 -0.04 1.22 1.06 3gn3A1 VAL 47 H 0.21 0.70 0.27 -0.55 8.24 8.87 3gn3A1 VAL 47 HA 0.25 0.32 1.05 -0.75 4.13 5.01 3gn3A1 VAL 47 HB 0.27 -0.06 0.14 -0.04 2.12 2.43 3gn3A1 VAL 47 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.97 3gn3A1 VAL 47 HG23 0.27 -0.01 -0.13 -0.04 0.95 1.03 3gn3A1 ARG 48 H 0.07 0.64 0.34 -0.55 8.46 8.96 3gn3A1 ARG 48 HA 0.19 0.34 1.12 -0.75 4.34 5.24 3gn3A1 ARG 48 HB2 -0.01 -0.12 0.00 -0.04 1.90 1.73 3gn3A1 ARG 48 HB3 -0.00 0.10 -0.02 -0.04 1.80 1.84 3gn3A1 ARG 48 HG2 0.04 0.04 -0.25 -0.04 1.67 1.45 3gn3A1 ARG 48 HG3 0.05 -0.05 -0.28 -0.04 1.67 1.35 3gn3A1 ARG 48 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.00 3gn3A1 ARG 48 HD3 -0.06 0.09 -0.06 -0.04 3.22 3.15 3gn3A1 ILE 49 H 0.24 0.48 0.24 -0.55 8.25 8.66 3gn3A1 ILE 49 HA -0.02 0.24 0.98 -0.75 4.18 4.63 3gn3A1 ILE 49 HB 0.25 -0.04 0.12 -0.04 1.89 2.18 3gn3A1 ILE 49 HG12 0.12 0.03 -0.05 -0.04 1.49 1.55 3gn3A1 ILE 49 HG13 0.29 -0.01 -0.12 -0.04 1.21 1.33 3gn3A1 ILE 49 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 3gn3A1 ILE 49 HD13 0.25 -0.02 -0.07 -0.04 0.88 1.01 3gn3A1 ARG 50 H -0.22 0.67 0.32 -0.55 8.46 8.68 3gn3A1 ARG 50 HA 0.30 0.17 0.77 -0.75 4.34 4.82 3gn3A1 ARG 50 HB2 -0.73 -0.07 -0.14 -0.04 1.90 0.92 3gn3A1 ARG 50 HB3 0.10 0.00 0.03 -0.04 1.80 1.89 3gn3A1 ARG 50 HG2 -0.81 -0.01 -0.26 -0.04 1.67 0.55 3gn3A1 ARG 50 HG3 -0.56 0.01 -0.17 -0.04 1.67 0.91 3gn3A1 ARG 50 HD2 0.05 0.01 -0.09 -0.04 3.22 3.15 3gn3A1 ARG 50 HD3 -0.08 -0.00 -0.85 -0.04 3.22 2.24 3gn3A1 LEU 51 H 0.35 0.16 0.09 -0.55 8.37 8.42 3gn3A1 LEU 51 HA -0.03 0.26 0.76 -0.75 4.35 4.59 3gn3A1 LEU 51 HB2 -0.24 -0.03 0.14 -0.04 1.64 1.47 3gn3A1 LEU 51 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.48 3gn3A1 LEU 51 HG -0.27 -0.03 -0.13 -0.04 1.64 1.16 3gn3A1 LEU 51 HD13 -0.29 -0.00 -0.03 -0.04 0.93 0.56 3gn3A1 LEU 51 HD23 -0.10 0.02 -0.13 -0.04 0.89 0.64 3gn3A1 GLN 52 H 0.01 0.72 0.07 -0.55 8.47 8.73 3gn3A1 GLN 52 HA 0.07 0.17 0.64 -0.75 4.36 4.48 3gn3A1 GLN 52 HB2 0.17 0.00 -0.25 -0.04 2.15 2.03 3gn3A1 GLN 52 HB3 0.00 -0.12 -0.35 -0.04 2.02 1.51 3gn3A1 GLN 52 HG2 -0.06 0.01 -0.37 -0.04 2.40 1.94 3gn3A1 GLN 52 HG3 -0.12 -0.05 -0.42 -0.04 2.39 1.76 3gn3A1 GLN 52 HE21 -0.03 0.25 -0.55 -0.04 6.97 6.59 3gn3A1 GLN 52 HE22 -0.06 0.34 -0.29 -0.04 7.69 7.64 3gn3A1 SER 53 H -0.03 0.24 -0.09 -0.55 8.46 8.03 3gn3A1 SER 53 HA -0.14 -0.02 0.51 -0.75 4.49 4.09 3gn3A1 SER 53 HB2 -0.05 0.01 -0.03 -0.04 3.95 3.84 3gn3A1 SER 53 HB3 -0.05 0.05 0.07 -0.04 3.93 3.95 3gn3A1 GLN 54 H -0.35 0.09 0.18 -0.55 8.47 7.84 3gn3A1 GLN 54 HA -0.55 0.31 0.81 -0.75 4.36 4.17 3gn3A1 GLN 54 HB2 -1.07 -0.11 0.15 -0.04 2.15 1.08 3gn3A1 GLN 54 HB3 -2.61 0.00 0.03 -0.04 2.02 -0.59 3gn3A1 GLN 54 HG2 -0.48 0.12 -0.04 -0.04 2.40 1.96 3gn3A1 GLN 54 HG3 -0.65 -0.07 0.03 -0.04 2.39 1.66 3gn3A1 GLN 54 HE21 -0.07 0.63 0.07 -0.04 6.97 7.57 3gn3A1 GLN 54 HE22 -0.08 -0.20 0.02 -0.04 7.69 7.39 3gn3A1 PRO 55 HA -0.07 0.07 0.22 -0.51 4.44 4.15 3gn3A1 PRO 55 HB2 0.18 0.04 -0.02 -0.04 2.28 2.43 3gn3A1 PRO 55 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 3gn3A1 PRO 55 HG2 0.12 0.06 0.06 -0.04 2.03 2.24 3gn3A1 PRO 55 HG3 0.00 0.06 0.03 -0.04 2.03 2.09 3gn3A1 PRO 55 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 3gn3A1 PRO 55 HD3 -0.14 0.36 0.29 -0.04 3.65 4.12 3gn3A1 TRP 56 H -0.06 0.07 -0.30 -0.55 7.97 7.14 3gn3A1 TRP 56 HA -0.07 0.22 0.73 -0.75 4.62 4.75 3gn3A1 TRP 56 HB2 -0.21 0.06 0.15 -0.04 3.23 3.18 3gn3A1 TRP 56 HB3 -0.07 0.02 0.06 -0.04 3.23 3.19 3gn3A1 TRP 56 HD1 -1.31 -0.01 -0.12 -0.04 7.22 5.75 3gn3A1 TRP 56 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.17 3gn3A1 TRP 56 HE3 0.01 -0.02 0.00 -0.04 7.59 7.54 3gn3A1 TRP 56 HZ2 -0.09 -0.02 -0.00 -0.04 7.44 7.29 3gn3A1 TRP 56 HZ3 0.09 0.05 0.01 -0.04 7.13 7.25 3gn3A1 TRP 56 HH2 -0.34 0.12 -0.04 -0.04 7.19 6.88 3gn3A1 HIS 57 H -0.34 0.44 -0.31 -0.55 8.41 7.66 3gn3A1 HIS 57 HA 0.08 0.10 0.81 -0.75 4.63 4.86 3gn3A1 HIS 57 HB2 -0.28 0.08 0.25 -0.04 3.26 3.28 3gn3A1 HIS 57 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.18 3gn3A1 HIS 57 HD2 -1.34 -0.07 -0.16 -0.04 6.97 5.35 3gn3A1 HIS 57 HE1 0.18 0.11 0.01 -0.04 7.75 8.00 3gn3A1 MET 58 H -0.02 0.23 -0.07 -0.55 8.47 8.06 3gn3A1 MET 58 HA -0.10 0.16 -0.00 -0.75 4.52 3.82 3gn3A1 MET 58 HB2 -0.85 -0.01 -0.00 -0.04 2.15 1.25 3gn3A1 MET 58 HB3 -0.45 -0.00 0.01 -0.04 2.03 1.55 3gn3A1 MET 58 HG2 -0.18 0.03 0.03 -0.04 2.63 2.46 3gn3A1 MET 58 HG3 -0.20 0.06 -0.04 -0.04 2.56 2.34 3gn3A1 MET 58 HE3 -0.82 0.03 -0.12 -0.04 2.10 1.15 3gn3A1 PHE 59 H 0.40 0.14 -0.25 -0.55 8.34 8.07 3gn3A1 PHE 59 HA 0.15 0.20 0.93 -0.75 4.62 5.14 3gn3A1 PHE 59 HB2 0.30 0.13 -0.01 -0.04 3.15 3.53 3gn3A1 PHE 59 HB3 0.18 -0.07 0.13 -0.04 3.06 3.26 3gn3A1 PHE 59 HD2 0.15 -0.05 -0.06 -0.04 7.28 7.28 3gn3A1 PHE 59 HE2 0.12 0.06 -0.10 -0.04 7.38 7.42 3gn3A1 PHE 59 HZ 0.11 0.23 -0.28 -0.04 7.32 7.33 3gn3A1 SER 60 H 0.12 0.66 -0.22 -0.55 8.46 8.47 3gn3A1 SER 60 HA 0.07 0.02 0.25 -0.75 4.49 4.08 3gn3A1 SER 60 HB2 -0.01 0.09 0.17 -0.04 3.95 4.16 3gn3A1 SER 60 HB3 -0.03 0.10 0.04 -0.04 3.93 4.00 3gn3A1 GLY 61 H 0.06 0.24 -0.18 -0.55 8.43 8.01 3gn3A1 GLY 61 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 3gn3A1 GLY 61 HA3 0.05 0.11 0.23 -0.51 4.01 3.89 3gn3A1 VAL 62 H 0.21 0.16 -0.31 -0.55 8.24 7.76 3gn3A1 VAL 62 HA 0.31 0.07 0.41 -0.75 4.13 4.17 3gn3A1 VAL 62 HB 0.27 0.14 0.13 -0.04 2.12 2.62 3gn3A1 VAL 62 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 3gn3A1 VAL 62 HG23 0.38 -0.00 0.04 -0.04 0.95 1.33 3gn3A1 ILE 63 H 0.13 0.55 -0.08 -0.55 8.25 8.31 3gn3A1 ILE 63 HA -0.00 0.00 0.27 -0.75 4.18 3.70 3gn3A1 ILE 63 HB 0.01 0.03 0.09 -0.04 1.89 1.98 3gn3A1 ILE 63 HG12 -0.17 -0.01 -0.03 -0.04 1.49 1.24 3gn3A1 ILE 63 HG13 0.06 -0.03 0.04 -0.04 1.21 1.24 3gn3A1 ILE 63 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.56 3gn3A1 ILE 63 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.85 3gn3A1 VAL 64 H 0.01 0.89 -0.02 -0.55 8.24 8.57 3gn3A1 VAL 64 HA -0.07 0.00 0.41 -0.75 4.13 3.72 3gn3A1 VAL 64 HB -0.03 0.07 0.08 -0.04 2.12 2.20 3gn3A1 VAL 64 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3gn3A1 VAL 64 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.83 3gn3A1 ARG 65 H 0.02 0.51 -0.24 -0.55 8.46 8.20 3gn3A1 ARG 65 HA -0.08 -0.02 0.45 -0.75 4.34 3.94 3gn3A1 ARG 65 HB2 -0.10 0.11 0.16 -0.04 1.90 2.03 3gn3A1 ARG 65 HB3 -0.04 0.09 0.14 -0.04 1.80 1.95 3gn3A1 ARG 65 HG2 -0.57 -0.02 -0.06 -0.04 1.67 0.99 3gn3A1 ARG 65 HG3 -0.27 -0.06 0.00 -0.04 1.67 1.30 3gn3A1 ARG 65 HD2 -0.36 -0.05 -0.02 -0.04 3.22 2.74 3gn3A1 ARG 65 HD3 -1.26 -0.04 -0.02 -0.04 3.22 1.86 3gn3A1 CYS 66 H 0.16 0.59 -0.11 -0.55 8.50 8.58 3gn3A1 CYS 66 HA 0.21 -0.03 0.38 -0.75 4.58 4.39 3gn3A1 CYS 66 HB2 0.02 0.23 0.11 -0.04 2.97 3.29 3gn3A1 CYS 66 HB3 0.03 -0.05 -0.09 -0.04 2.97 2.81 3gn3A1 ILE 67 H -0.02 0.50 -0.24 -0.55 8.25 7.94 3gn3A1 ILE 67 HA -0.02 0.02 0.41 -0.75 4.18 3.83 3gn3A1 ILE 67 HB -0.07 0.13 0.16 -0.04 1.89 2.06 3gn3A1 ILE 67 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.27 3gn3A1 ILE 67 HG13 -0.08 0.05 -0.03 -0.04 1.21 1.12 3gn3A1 ILE 67 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3gn3A1 ILE 67 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 3gn3A1 LEU 68 H -0.03 0.55 -0.09 -0.55 8.37 8.25 3gn3A1 LEU 68 HA -0.01 0.02 0.41 -0.75 4.35 4.00 3gn3A1 LEU 68 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 3gn3A1 LEU 68 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3gn3A1 LEU 68 HG -0.12 0.02 -0.01 -0.04 1.64 1.49 3gn3A1 LEU 68 HD13 -0.08 -0.04 -0.21 -0.04 0.93 0.55 3gn3A1 LEU 68 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 3gn3A1 ALA 69 H 0.01 0.66 -0.20 -0.55 8.40 8.32 3gn3A1 ALA 69 HA 0.01 0.05 0.46 -0.75 4.34 4.11 3gn3A1 ALA 69 HB3 0.07 -0.00 -0.07 -0.04 1.41 1.37 3gn3A1 ALA 70 H 0.03 0.69 -0.14 -0.55 8.40 8.43 3gn3A1 ALA 70 HA 0.03 -0.05 0.38 -0.75 4.34 3.94 3gn3A1 ALA 70 HB3 0.03 0.02 -0.15 -0.04 1.41 1.27 3gn3A1 ALA 71 H 0.01 0.37 -0.37 -0.55 8.40 7.87 3gn3A1 ALA 71 HA 0.00 0.05 0.16 -0.75 4.34 3.80 3gn3A1 ALA 71 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 3gn3A1 THR 72 H 0.01 0.37 -0.73 -0.55 8.28 7.38 3gn3A1 THR 72 HA -0.02 0.14 0.82 -0.75 4.39 4.58 3gn3A1 THR 72 HB -0.00 -0.09 0.10 -0.04 4.32 4.28 3gn3A1 THR 72 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 3gn3A1 LEU 73 H 0.01 0.25 -0.00 -0.55 8.37 8.08 3gn3A1 LEU 73 HA 0.01 0.03 0.57 -0.75 4.35 4.21 3gn3A1 LEU 73 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 3gn3A1 LEU 73 HB3 0.02 -0.15 0.19 -0.04 1.64 1.65 3gn3A1 LEU 73 HG 0.02 0.12 0.17 -0.04 1.64 1.92 3gn3A1 LEU 73 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 3gn3A1 LEU 73 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 3gn3A1 GLU 74 H 0.01 0.09 0.16 -0.55 8.60 8.32 3gn3A1 GLU 74 HA -0.01 0.16 0.41 -0.75 4.29 4.10 3gn3A1 GLY 75 H 0.02 0.04 -0.16 -0.55 8.43 7.78 3gn3A1 GLY 75 HA2 0.02 0.13 0.46 -0.51 4.01 4.10 3gn3A1 GLY 75 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 3gn3A1 GLY 76 H -0.00 0.46 -0.64 -0.55 8.43 7.70 3gn3A1 GLY 76 HA2 -0.02 0.37 0.26 -0.51 4.01 4.12 3gn3A1 GLY 76 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 3gn3A1 LYS 77 H -0.09 0.26 0.25 -0.55 8.42 8.28 3gn3A1 LYS 77 HA 0.01 -0.00 0.34 -0.75 4.32 3.92 3gn3A1 LYS 77 HB2 -0.49 -0.06 0.11 -0.04 1.87 1.39 3gn3A1 LYS 77 HB3 -0.34 0.21 0.20 -0.04 1.79 1.82 3gn3A1 LYS 77 HG2 -0.05 -0.14 0.14 -0.04 1.46 1.37 3gn3A1 LYS 77 HG3 -0.26 -0.03 -0.08 -0.04 1.46 1.05 3gn3A1 LYS 77 HD2 -0.46 0.17 0.24 -0.04 1.69 1.59 3gn3A1 LYS 77 HD3 -0.25 -0.06 0.13 -0.04 1.68 1.46 3gn3A1 LYS 77 HE2 -1.72 -0.17 0.07 -0.04 2.99 1.12 3gn3A1 LYS 77 HE3 -1.21 0.49 0.32 -0.04 2.99 2.55 3gn3A1 GLU 78 H 0.09 0.43 -0.08 -0.55 8.60 8.49 3gn3A1 GLU 78 HA 0.29 0.06 0.52 -0.75 4.29 4.40 3gn3A1 GLU 78 HB2 0.10 0.14 0.11 -0.04 2.09 2.40 3gn3A1 GLU 78 HB3 0.13 -0.03 0.05 -0.04 1.99 2.10 3gn3A1 GLU 78 HG2 0.13 0.04 0.10 -0.04 2.34 2.57 3gn3A1 GLU 78 HG3 0.13 -0.00 0.05 -0.04 2.34 2.48 3gn3A1 SER 79 H 0.08 0.36 -0.50 -0.55 8.46 7.85 3gn3A1 SER 79 HA 0.07 0.07 0.47 -0.75 4.49 4.35 3gn3A1 SER 79 HB2 0.04 0.32 -0.12 -0.04 3.95 4.15 3gn3A1 SER 79 HB3 0.04 -0.05 -0.04 -0.04 3.93 3.85 3gn3A1 ALA 80 H 0.07 0.60 -0.20 -0.55 8.40 8.33 3gn3A1 ALA 80 HA 0.04 0.04 0.51 -0.75 4.34 4.17 3gn3A1 ALA 80 HB3 0.07 0.01 0.01 -0.04 1.41 1.47 3gn3A1 LYS 81 H 0.22 0.63 -0.29 -0.55 8.42 8.43 3gn3A1 LYS 81 HA 0.21 -0.03 0.37 -0.75 4.32 4.11 3gn3A1 LYS 81 HB2 0.41 0.09 0.11 -0.04 1.87 2.44 3gn3A1 LYS 81 HB3 0.22 0.11 0.17 -0.04 1.79 2.26 3gn3A1 LYS 81 HG2 0.17 -0.05 -0.12 -0.04 1.46 1.42 3gn3A1 LYS 81 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3gn3A1 LYS 81 HD2 -0.18 -0.00 -0.04 -0.04 1.69 1.43 3gn3A1 LYS 81 HD3 0.07 0.04 -0.02 -0.04 1.68 1.73 3gn3A1 LYS 81 HE2 -0.07 -0.01 -0.07 -0.04 2.99 2.80 3gn3A1 LYS 81 HE3 -0.32 -0.03 -0.05 -0.04 2.99 2.55 3gn3A1 ALA 82 H 0.12 0.59 -0.17 -0.55 8.40 8.39 3gn3A1 ALA 82 HA 0.10 -0.01 0.46 -0.75 4.34 4.14 3gn3A1 ALA 82 HB3 0.08 0.06 0.14 -0.04 1.41 1.64 3gn3A1 VAL 83 H 0.04 0.55 -0.23 -0.55 8.24 8.05 3gn3A1 VAL 83 HA 0.01 0.02 0.38 -0.75 4.13 3.78 3gn3A1 VAL 83 HB -0.01 0.10 0.13 -0.04 2.12 2.30 3gn3A1 VAL 83 HG13 -0.08 -0.04 -0.25 -0.04 0.97 0.57 3gn3A1 VAL 83 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3gn3A1 MET 84 H -0.05 0.69 -0.04 -0.55 8.47 8.53 3gn3A1 MET 84 HA -0.28 -0.04 0.43 -0.75 4.52 3.88 3gn3A1 MET 84 HB2 -0.23 0.11 0.12 -0.04 2.15 2.11 3gn3A1 MET 84 HB3 -0.97 -0.06 -0.02 -0.04 2.03 0.94 3gn3A1 MET 84 HG2 -0.22 -0.08 -0.02 -0.04 2.63 2.27 3gn3A1 MET 84 HG3 -0.09 0.17 -0.02 -0.04 2.56 2.58 3gn3A1 MET 84 HE3 0.15 0.01 -0.15 -0.04 2.10 2.07 3gn3A1 THR 85 H 0.03 0.78 -0.12 -0.55 8.28 8.42 3gn3A1 THR 85 HA 0.12 -0.05 0.34 -0.75 4.39 4.05 3gn3A1 THR 85 HB 0.15 0.17 0.13 -0.04 4.32 4.72 3gn3A1 THR 85 HG23 0.30 -0.03 -0.08 -0.04 1.22 1.37 3gn3A1 ALA 86 H 0.05 0.61 -0.15 -0.55 8.40 8.36 3gn3A1 ALA 86 HA 0.17 0.02 0.36 -0.75 4.34 4.13 3gn3A1 ALA 86 HB3 0.15 0.01 -0.07 -0.04 1.41 1.47 3gn3A1 VAL 87 H -0.10 0.58 -0.17 -0.55 8.24 8.00 3gn3A1 VAL 87 HA -0.20 0.01 0.33 -0.75 4.13 3.52 3gn3A1 VAL 87 HB -0.25 0.08 0.11 -0.04 2.12 2.02 3gn3A1 VAL 87 HG13 -0.24 -0.01 -0.24 -0.04 0.97 0.44 3gn3A1 VAL 87 HG23 -0.64 0.01 -0.04 -0.04 0.95 0.23 3gn3A1 ALA 88 H -0.14 0.80 -0.00 -0.55 8.40 8.50 3gn3A1 ALA 88 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 3gn3A1 ALA 88 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.22 3gn3A1 SER 89 H 0.16 0.71 -0.15 -0.55 8.46 8.64 3gn3A1 SER 89 HA 0.07 -0.03 0.42 -0.75 4.49 4.20 3gn3A1 SER 89 HB2 -0.10 0.12 0.04 -0.04 3.95 3.96 3gn3A1 SER 89 HB3 -0.28 -0.10 0.04 -0.04 3.93 3.55 3gn3A1 HIS 90 H 0.18 0.48 -0.43 -0.55 8.41 8.09 3gn3A1 HIS 90 HA -0.01 0.08 0.82 -0.75 4.63 4.77 3gn3A1 HIS 90 HB2 0.20 0.15 0.10 -0.04 3.26 3.68 3gn3A1 HIS 90 HB3 -0.04 -0.15 0.15 -0.04 3.20 3.11 3gn3A1 HIS 90 HD2 -0.21 -0.07 -0.00 -0.04 6.97 6.65 3gn3A1 HIS 90 HE1 -0.41 0.02 -0.02 -0.04 7.75 7.30 3gn3A1 ARG 91 H 0.10 0.33 -0.30 -0.55 8.46 8.05 3gn3A1 ARG 91 HA 0.22 0.17 0.21 -0.75 4.34 4.18 3gn3A1 ARG 91 HB2 0.09 0.32 0.14 -0.04 1.90 2.42 3gn3A1 ARG 91 HB3 0.08 -0.14 0.06 -0.04 1.80 1.75 3gn3A1 ARG 91 HG2 0.13 -0.03 -0.16 -0.04 1.67 1.57 3gn3A1 ARG 91 HG3 0.08 0.05 -0.11 -0.04 1.67 1.64 3gn3A1 ARG 91 HD2 0.09 -0.03 -0.68 -0.04 3.22 2.56 3gn3A1 ARG 91 HD3 0.05 0.01 -0.25 -0.04 3.22 2.99 3gn3A1 GLU 92 H 0.06 0.13 -0.16 -0.55 8.60 8.09 3gn3A1 GLU 92 HA 0.04 0.02 0.23 -0.75 4.29 3.82 3gn3A1 GLU 92 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 3gn3A1 GLU 92 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 3gn3A1 GLU 92 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.18 3gn3A1 GLU 92 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 3gn3A1 GLU 93 H 0.03 0.30 -0.43 -0.55 8.60 7.95 3gn3A1 GLU 93 HA -0.14 -0.00 0.40 -0.75 4.29 3.79 3gn3A1 GLU 93 HB2 -0.20 0.28 0.06 -0.04 2.09 2.19 3gn3A1 GLU 93 HB3 -0.41 -0.05 0.06 -0.04 1.99 1.55 3gn3A1 GLU 93 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.19 3gn3A1 GLU 93 HG3 -0.02 -0.09 -0.01 -0.04 2.34 2.18 3gn3A1 PHE 94 H 0.15 0.65 -0.37 -0.55 8.34 8.23 3gn3A1 PHE 94 HA -0.04 0.12 0.86 -0.75 4.62 4.81 3gn3A1 PHE 94 HB2 0.05 0.14 0.04 -0.04 3.15 3.35 3gn3A1 PHE 94 HB3 0.05 -0.15 0.13 -0.04 3.06 3.05 3gn3A1 PHE 94 HD2 0.00 0.10 -0.07 -0.04 7.28 7.27 3gn3A1 PHE 94 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 3gn3A1 PHE 94 HZ 0.13 -0.01 -0.35 -0.04 7.32 7.05 3gn3A1 GLU 95 H -0.00 0.40 -0.19 -0.55 8.60 8.26 3gn3A1 GLU 95 HA 0.26 0.05 0.72 -0.75 4.29 4.57 3gn3A1 GLU 95 HB2 0.14 0.13 -0.12 -0.04 2.09 2.21 3gn3A1 GLU 95 HB3 0.09 -0.06 0.09 -0.04 1.99 2.07 3gn3A1 GLU 95 HG2 0.32 0.04 0.04 -0.04 2.34 2.70 3gn3A1 GLU 95 HG3 0.20 0.09 0.07 -0.04 2.34 2.66 3gn3A1 PHE 96 H 0.24 0.18 0.18 -0.55 8.34 8.39 3gn3A1 PHE 96 HA 0.03 0.26 0.96 -0.75 4.62 5.12 3gn3A1 PHE 96 HB2 0.06 -0.09 -0.10 -0.04 3.15 2.98 3gn3A1 PHE 96 HB3 0.04 0.03 -0.25 -0.04 3.06 2.85 3gn3A1 PHE 96 HD2 0.07 -0.04 -0.29 -0.04 7.28 6.98 3gn3A1 PHE 96 HE2 0.06 -0.05 -0.40 -0.04 7.38 6.95 3gn3A1 PHE 96 HZ -0.28 0.10 -0.24 -0.04 7.32 6.86 3gn3A1 GLU 97 H 0.07 0.48 0.15 -0.55 8.60 8.75 3gn3A1 GLU 97 HA -0.14 0.05 0.48 -0.75 4.29 3.93 3gn3A1 HIS 98 H -0.36 0.15 0.26 -0.55 8.41 7.91 3gn3A1 HIS 98 HA -0.12 0.04 0.38 -0.75 4.63 4.17 3gn3A1 HIS 98 HB2 0.02 0.09 0.08 -0.04 3.26 3.42 3gn3A1 HIS 98 HB3 0.02 0.05 0.21 -0.04 3.20 3.43 3gn3A1 HIS 98 HD2 0.01 -0.00 -0.14 -0.04 6.97 6.80 3gn3A1 HIS 98 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 3gn3A1 HIS 99 H -0.19 0.37 -0.09 -0.55 8.41 7.95 3gn3A1 HIS 99 HA 0.11 -0.06 0.31 -0.75 4.63 4.23 3gn3A1 HIS 99 HB2 0.12 0.09 0.15 -0.04 3.26 3.59 3gn3A1 HIS 99 HB3 0.11 0.31 0.34 -0.04 3.20 3.91 3gn3A1 HIS 99 HD2 0.13 0.04 -0.12 -0.04 6.97 6.97 3gn3A1 HIS 99 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 3gn3A1 ALA 100 H 0.17 0.22 -0.55 -0.55 8.40 7.70 3gn3A1 ALA 100 HA 0.01 0.17 0.92 -0.75 4.34 4.68 3gn3A1 ALA 100 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 3gn3A1 GLY 101 H 0.18 0.47 0.15 -0.55 8.43 8.68 3gn3A1 GLY 101 HA2 0.18 0.27 0.89 -0.51 4.01 4.84 3gn3A1 GLY 101 HA3 0.12 -0.01 0.32 -0.51 4.01 3.93 3gn3A1 GLY 102 H 0.08 0.15 0.18 -0.55 8.43 8.30 3gn3A1 GLY 102 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 3gn3A1 GLY 102 HA3 0.01 0.11 0.76 -0.51 4.01 4.39 3gn3A1 PRO 103 HA -0.00 0.06 0.34 -0.51 4.44 4.32 3gn3A1 PRO 103 HB2 -0.07 0.09 -0.03 -0.04 2.28 2.22 3gn3A1 PRO 103 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 3gn3A1 PRO 103 HG2 -0.09 0.11 0.10 -0.04 2.03 2.11 3gn3A1 PRO 103 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 3gn3A1 PRO 103 HD2 -0.04 0.10 0.28 -0.04 3.68 3.98 3gn3A1 PRO 103 HD3 -0.02 0.13 0.20 -0.04 3.65 3.92 3gn3A1 ASN 104 H -0.18 0.16 -0.45 -0.55 8.53 7.52 3gn3A1 ASN 104 HA -0.05 0.07 0.38 -0.75 4.76 4.41 3gn3A1 ASN 104 HB2 -1.02 0.12 -0.02 -0.04 2.88 1.92 3gn3A1 ASN 104 HB3 -0.54 -0.03 -0.07 -0.04 2.79 2.10 3gn3A1 ASN 104 HD21 -0.25 0.47 -0.07 -0.04 7.03 7.14 3gn3A1 ASN 104 HD22 -0.39 0.43 -0.02 -0.04 7.74 7.71 3gn3A1 LEU 105 H 0.13 0.44 -0.26 -0.55 8.37 8.14 3gn3A1 LEU 105 HA 0.31 0.08 0.53 -0.75 4.35 4.53 3gn3A1 LEU 105 HB2 0.12 0.05 0.05 -0.04 1.64 1.82 3gn3A1 LEU 105 HB3 0.11 -0.02 0.03 -0.04 1.64 1.73 3gn3A1 LEU 105 HG 0.32 -0.05 -0.02 -0.04 1.64 1.86 3gn3A1 LEU 105 HD13 0.10 0.00 0.10 -0.04 0.93 1.09 3gn3A1 LEU 105 HD23 0.12 0.05 0.05 -0.04 0.89 1.08 3gn3A1 ASP 106 H 0.08 0.41 -0.36 -0.55 8.40 7.98 3gn3A1 ASP 106 HA 0.07 0.20 0.82 -0.75 4.63 4.97 3gn3A1 ASP 106 HB2 0.03 0.08 0.10 -0.04 2.71 2.87 3gn3A1 ASP 106 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 3gn3A1 ALA 107 H 0.17 0.39 -0.30 -0.55 8.40 8.11 3gn3A1 ALA 107 HA 0.03 0.12 0.92 -0.75 4.34 4.66 3gn3A1 ALA 107 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.39 3gn3A1 THR 108 H -0.00 0.02 0.20 -0.55 8.28 7.95 3gn3A1 THR 108 HA 0.20 0.37 0.85 -0.75 4.39 5.05 3gn3A1 THR 108 HB 0.05 0.05 0.13 -0.04 4.32 4.52 3gn3A1 THR 108 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 3gn3A1 PRO 109 HA -0.00 0.08 0.52 -0.51 4.44 4.53 3gn3A1 PRO 109 HB2 0.03 0.00 0.07 -0.04 2.28 2.35 3gn3A1 PRO 109 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 3gn3A1 PRO 109 HG2 0.14 0.09 0.09 -0.04 2.03 2.31 3gn3A1 PRO 109 HG3 0.29 0.08 0.10 -0.04 2.03 2.45 3gn3A1 PRO 109 HD2 0.13 0.11 0.24 -0.04 3.68 4.11 3gn3A1 PRO 109 HD3 0.32 0.26 0.16 -0.04 3.65 4.35 3gn3A1 ASN 110 H -0.04 0.15 -0.23 -0.55 8.53 7.87 3gn3A1 ASN 110 HA -0.17 0.07 0.43 -0.75 4.76 4.34 3gn3A1 ASN 110 HB2 -0.05 0.00 0.07 -0.04 2.88 2.87 3gn3A1 ASN 110 HB3 -0.07 0.05 -0.03 -0.04 2.79 2.69 3gn3A1 ASN 110 HD21 -0.03 0.05 -0.01 -0.04 7.03 6.99 3gn3A1 ASN 110 HD22 -0.02 0.03 0.00 -0.04 7.74 7.70 3gn3A1 ASP 111 H -0.08 0.05 -0.15 -0.55 8.40 7.67 3gn3A1 ASP 111 HA -0.10 0.07 0.54 -0.75 4.63 4.38 3gn3A1 ASP 111 HB2 -0.12 0.03 0.24 -0.04 2.71 2.82 3gn3A1 ASP 111 HB3 -0.12 0.09 0.05 -0.04 2.70 2.69 3gn3A1 ILE 112 H -0.24 0.50 -0.10 -0.55 8.25 7.86 3gn3A1 ILE 112 HA -0.09 0.07 0.40 -0.75 4.18 3.81 3gn3A1 ILE 112 HB -0.33 0.10 0.14 -0.04 1.89 1.76 3gn3A1 ILE 112 HG12 -1.00 0.09 -0.09 -0.04 1.49 0.45 3gn3A1 ILE 112 HG13 -1.59 -0.01 -0.04 -0.04 1.21 -0.47 3gn3A1 ILE 112 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3gn3A1 ILE 112 HD13 -0.34 -0.00 -0.05 -0.04 0.88 0.45 3gn3A1 ILE 113 H -0.18 0.50 -0.13 -0.55 8.25 7.90 3gn3A1 ILE 113 HA -0.12 0.05 0.38 -0.75 4.18 3.73 3gn3A1 ILE 113 HB -0.24 0.06 0.14 -0.04 1.89 1.80 3gn3A1 ILE 113 HG12 -0.45 -0.02 -0.04 -0.04 1.49 0.94 3gn3A1 ILE 113 HG13 -0.37 0.21 0.05 -0.04 1.21 1.05 3gn3A1 ILE 113 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.54 3gn3A1 ILE 113 HD13 -1.30 -0.02 -0.10 -0.04 0.88 -0.59 3gn3A1 ALA 114 H -0.12 0.58 -0.08 -0.55 8.40 8.24 3gn3A1 ALA 114 HA -0.09 -0.04 0.49 -0.75 4.34 3.96 3gn3A1 ALA 114 HB3 -0.10 0.03 0.14 -0.04 1.41 1.45 3gn3A1 ARG 115 H -0.10 0.61 -0.14 -0.55 8.46 8.27 3gn3A1 ARG 115 HA -0.30 -0.01 0.42 -0.75 4.34 3.69 3gn3A1 ARG 115 HB2 -0.17 0.09 0.12 -0.04 1.90 1.90 3gn3A1 ARG 115 HB3 0.11 0.12 0.14 -0.04 1.80 2.13 3gn3A1 ARG 115 HG2 -0.57 0.04 -0.09 -0.04 1.67 1.01 3gn3A1 ARG 115 HG3 -0.51 -0.05 -0.01 -0.04 1.67 1.06 3gn3A1 ARG 115 HD2 -0.35 -0.03 -0.00 -0.04 3.22 2.80 3gn3A1 ARG 115 HD3 -0.27 -0.03 0.00 -0.04 3.22 2.88 3gn3A1 ILE 116 H 0.06 0.55 -0.10 -0.55 8.25 8.21 3gn3A1 ILE 116 HA 0.15 0.06 0.45 -0.75 4.18 4.09 3gn3A1 ILE 116 HB -0.04 0.06 0.10 -0.04 1.89 1.97 3gn3A1 ILE 116 HG12 -0.46 0.00 -0.05 -0.04 1.49 0.95 3gn3A1 ILE 116 HG13 0.03 0.17 0.05 -0.04 1.21 1.42 3gn3A1 ILE 116 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 3gn3A1 ILE 116 HD13 -0.20 -0.03 -0.08 -0.04 0.88 0.52 3gn3A1 GLU 117 H -0.04 0.50 -0.18 -0.55 8.60 8.33 3gn3A1 GLU 117 HA -0.00 0.05 0.55 -0.75 4.29 4.13 3gn3A1 GLU 117 HB2 -0.06 0.11 0.29 -0.04 2.09 2.40 3gn3A1 GLU 117 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 3gn3A1 GLU 117 HG2 -0.01 0.31 0.29 -0.04 2.34 2.88 3gn3A1 GLU 117 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 3gn3A1 ARG 118 H -0.11 0.66 -0.00 -0.55 8.46 8.45 3gn3A1 ARG 118 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 3gn3A1 ARG 118 HB2 -0.29 0.10 0.22 -0.04 1.90 1.89 3gn3A1 ARG 118 HB3 -0.45 0.05 0.07 -0.04 1.80 1.43 3gn3A1 ARG 118 HG2 -0.20 -0.02 0.00 -0.04 1.67 1.42 3gn3A1 ARG 118 HG3 -0.09 -0.03 0.05 -0.04 1.67 1.56 3gn3A1 ARG 118 HD2 -0.11 -0.05 -0.00 -0.04 3.22 3.02 3gn3A1 ARG 118 HD3 -0.13 0.03 0.02 -0.04 3.22 3.10 3gn3A1 TYR 119 H -0.06 0.48 -0.13 -0.55 8.29 8.03 3gn3A1 TYR 119 HA 0.01 0.02 0.25 -0.75 4.56 4.08 3gn3A1 TYR 119 HB2 0.06 0.06 0.11 -0.04 3.06 3.25 3gn3A1 TYR 119 HB3 0.09 -0.02 -0.01 -0.04 2.98 3.00 3gn3A1 TYR 119 HD2 0.06 -0.00 -0.09 -0.04 7.15 7.07 3gn3A1 TYR 119 HE2 -0.29 -0.03 -0.03 -0.04 6.85 6.45 3gn3A1 SER 120 H 0.11 0.51 -0.18 -0.55 8.46 8.36 3gn3A1 SER 120 HA 0.11 0.15 0.79 -0.75 4.49 4.78 3gn3A1 SER 120 HB2 0.06 -0.09 -0.11 -0.04 3.95 3.77 3gn3A1 SER 120 HB3 0.07 -0.01 -0.02 -0.04 3.93 3.93 3gn3A1 GLY 121 H 0.06 0.38 -0.31 -0.55 8.43 8.01 3gn3A1 GLY 121 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 3gn3A1 GLY 121 HA3 0.04 -0.02 0.49 -0.51 4.01 4.01 3gn3A1 LEU 122 H 0.03 0.20 -0.12 -0.55 8.37 7.93 3gn3A1 LEU 122 HA 0.02 0.18 0.92 -0.75 4.35 4.72 3gn3A1 LEU 122 HB2 0.03 -0.01 -0.09 -0.04 1.64 1.52 3gn3A1 LEU 122 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.49 3gn3A1 LEU 122 HG 0.04 0.19 -0.27 -0.04 1.64 1.56 3gn3A1 LEU 122 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 3gn3A1 LEU 122 HD23 0.03 -0.01 0.02 -0.04 0.89 0.90 3gn3A1 ALA 123 H 0.01 0.19 0.11 -0.55 8.40 8.17 3gn3A1 ALA 123 HA -0.00 0.09 0.76 -0.75 4.34 4.43 3gn3A1 ALA 123 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3gn3A1 LEU 124 H -0.00 0.06 0.15 -0.55 8.37 8.03 3gn3A1 LEU 124 HA 0.04 0.26 0.85 -0.75 4.35 4.75 3gn3A1 LEU 124 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 3gn3A1 LEU 124 HB3 0.07 0.01 -0.08 -0.04 1.64 1.59 3gn3A1 LEU 124 HG 0.02 -0.02 -0.58 -0.04 1.64 1.02 3gn3A1 LEU 124 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 3gn3A1 LEU 124 HD23 0.04 0.05 -0.19 -0.04 0.89 0.75 3gn3A1 ALA 125 H -0.02 0.06 0.10 -0.55 8.40 7.99 3gn3A1 ALA 125 HA -0.04 0.09 0.27 -0.75 4.34 3.90 3gn3A1 ALA 125 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3gn3A1 GLU 126 H 0.03 0.07 -0.23 -0.55 8.60 7.92 3gn3A1 GLU 126 HA 0.05 0.08 0.30 -0.75 4.29 3.97 3gn3A1 GLU 126 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 3gn3A1 GLU 126 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 3gn3A1 GLU 126 HG2 0.03 0.04 -0.22 -0.04 2.34 2.15 3gn3A1 GLU 126 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 3gn3A1 ALA 127 H 0.06 0.08 -0.20 -0.55 8.40 7.79 3gn3A1 ALA 127 HA 0.04 0.02 0.36 -0.75 4.34 4.01 3gn3A1 ALA 127 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 3gn3A1 PHE 128 H 0.21 0.63 -0.22 -0.55 8.34 8.40 3gn3A1 PHE 128 HA 0.00 0.02 0.36 -0.75 4.62 4.25 3gn3A1 PHE 128 HB2 -0.00 -0.07 -0.12 -0.04 3.15 2.92 3gn3A1 PHE 128 HB3 0.00 0.17 0.03 -0.04 3.06 3.21 3gn3A1 PHE 128 HD2 0.00 0.02 -0.27 -0.04 7.28 6.99 3gn3A1 PHE 128 HE2 0.01 0.05 -0.03 -0.04 7.38 7.38 3gn3A1 PHE 128 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 3gn3A1 ALA 129 H 0.17 0.46 -0.29 -0.55 8.40 8.20 3gn3A1 ALA 129 HA 0.12 0.02 0.43 -0.75 4.34 4.16 3gn3A1 ALA 129 HB3 0.10 0.00 0.09 -0.04 1.41 1.56 3gn3A1 ASN 130 H 0.03 0.32 -0.28 -0.55 8.53 8.05 3gn3A1 ASN 130 HA 0.02 0.03 0.46 -0.75 4.76 4.51 3gn3A1 ASN 130 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 3gn3A1 ASN 130 HB3 0.00 0.27 0.20 -0.04 2.79 3.22 3gn3A1 ASN 130 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 3gn3A1 ASN 130 HD22 0.01 0.12 0.01 -0.04 7.74 7.84 3gn3A1 PRO 131 HA -0.02 0.13 0.38 -0.51 4.44 4.42 3gn3A1 PRO 131 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 3gn3A1 PRO 131 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 3gn3A1 PRO 131 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 3gn3A1 PRO 131 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3gn3A1 PRO 131 HD2 0.02 0.02 0.23 -0.04 3.68 3.90 3gn3A1 PRO 131 HD3 0.02 0.23 0.28 -0.04 3.65 4.13 3gn3A1 GLU 132 H 0.03 0.14 -0.25 -0.55 8.60 7.98 3gn3A1 GLU 132 HA 0.19 0.10 0.52 -0.75 4.29 4.33 3gn3A1 GLU 132 HB2 0.05 0.04 0.03 -0.04 2.09 2.16 3gn3A1 GLU 132 HB3 0.09 0.01 0.08 -0.04 1.99 2.13 3gn3A1 GLU 132 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 3gn3A1 GLU 132 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 3gn3A1 LEU 133 H 0.00 0.50 -0.47 -0.55 8.37 7.85 3gn3A1 LEU 133 HA 0.05 0.02 0.28 -0.75 4.35 3.95 3gn3A1 LEU 133 HB2 -0.03 0.09 0.08 -0.04 1.64 1.73 3gn3A1 LEU 133 HB3 -0.10 0.12 0.01 -0.04 1.64 1.63 3gn3A1 LEU 133 HG -0.07 -0.14 -0.03 -0.04 1.64 1.36 3gn3A1 LEU 133 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.64 3gn3A1 LEU 133 HD23 -0.14 0.09 -0.01 -0.04 0.89 0.79 3gn3A1 GLU 134 H -0.07 0.35 -0.25 -0.55 8.60 8.09 3gn3A1 GLU 134 HA -0.10 0.03 0.47 -0.75 4.29 3.94 3gn3A1 GLU 134 HB2 -0.16 -0.03 0.06 -0.04 2.09 1.92 3gn3A1 GLU 134 HB3 -0.13 0.07 0.11 -0.04 1.99 2.00 3gn3A1 GLU 134 HG2 -0.24 0.24 0.07 -0.04 2.34 2.36 3gn3A1 GLU 134 HG3 -0.73 -0.01 -0.21 -0.04 2.34 1.34 3gn3A1 HIS 135 H -0.02 0.40 -0.30 -0.55 8.41 7.94 3gn3A1 HIS 135 HA -0.01 0.05 0.45 -0.75 4.63 4.36 3gn3A1 HIS 135 HB2 0.10 0.19 0.14 -0.04 3.26 3.65 3gn3A1 HIS 135 HB3 0.06 -0.02 0.03 -0.04 3.20 3.23 3gn3A1 HIS 135 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 3gn3A1 HIS 135 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 3gn3A1 ALA 136 H 0.09 0.27 -0.14 -0.55 8.40 8.07 3gn3A1 ALA 136 HA -0.27 0.03 0.54 -0.75 4.34 3.89 3gn3A1 ALA 136 HB3 0.16 0.05 0.10 -0.04 1.41 1.68 3gn3A1 VAL 137 H 0.01 0.41 -0.06 -0.55 8.24 8.06 3gn3A1 VAL 137 HA 0.06 0.00 0.46 -0.75 4.13 3.90 3gn3A1 VAL 137 HB -0.04 0.15 0.14 -0.04 2.12 2.33 3gn3A1 VAL 137 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 3gn3A1 VAL 137 HG23 -0.05 0.05 0.01 -0.04 0.95 0.92 3gn3A1 LYS 138 H -0.01 0.59 -0.17 -0.55 8.42 8.28 3gn3A1 LYS 138 HA -0.00 -0.01 0.45 -0.75 4.32 4.01 3gn3A1 LYS 138 HB2 -0.00 0.07 0.17 -0.04 1.87 2.07 3gn3A1 LYS 138 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 3gn3A1 LYS 138 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 3gn3A1 LYS 138 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 3gn3A1 LYS 138 HD2 -0.20 0.03 -0.24 -0.04 1.69 1.25 3gn3A1 LYS 138 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 3gn3A1 LYS 138 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3gn3A1 LYS 138 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.80 3gn3A1 TRP 139 H 0.11 0.50 -0.20 -0.55 7.97 7.83 3gn3A1 TRP 139 HA -0.06 0.01 0.35 -0.75 4.62 4.16 3gn3A1 TRP 139 HB2 -0.45 0.07 0.16 -0.04 3.23 2.97 3gn3A1 TRP 139 HB3 -0.27 0.08 0.18 -0.04 3.23 3.17 3gn3A1 TRP 139 HD1 -0.01 0.02 0.01 -0.04 7.22 7.20 3gn3A1 TRP 139 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 3gn3A1 TRP 139 HE3 -0.78 0.04 -0.34 -0.04 7.59 6.47 3gn3A1 TRP 139 HZ2 -0.37 0.03 -0.04 -0.04 7.44 7.02 3gn3A1 TRP 139 HZ3 -0.66 0.03 -0.09 -0.04 7.13 6.37 3gn3A1 TRP 139 HH2 -1.02 0.09 -0.05 -0.04 7.19 6.17 3gn3A1 HIS 140 H 0.42 0.51 -0.03 -0.55 8.41 8.75 3gn3A1 HIS 140 HA 0.14 0.02 0.47 -0.75 4.63 4.51 3gn3A1 HIS 140 HB2 0.11 0.09 0.21 -0.04 3.26 3.64 3gn3A1 HIS 140 HB3 0.12 0.11 0.14 -0.04 3.20 3.53 3gn3A1 HIS 140 HD2 0.20 0.31 0.07 -0.04 6.97 7.50 3gn3A1 HIS 140 HE1 0.07 0.22 0.11 -0.04 7.75 8.10 3gn3A1 THR 141 H 0.10 0.47 -0.12 -0.55 8.28 8.17 3gn3A1 THR 141 HA 0.03 0.01 0.40 -0.75 4.39 4.08 3gn3A1 THR 141 HB -0.01 0.08 0.19 -0.04 4.32 4.54 3gn3A1 THR 141 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3gn3A1 LYS 142 H -0.10 0.76 -0.03 -0.55 8.42 8.50 3gn3A1 LYS 142 HA -0.10 -0.02 0.39 -0.75 4.32 3.83 3gn3A1 LYS 142 HB2 -0.11 0.13 0.16 -0.04 1.87 2.01 3gn3A1 LYS 142 HB3 -0.29 0.06 0.11 -0.04 1.79 1.63 3gn3A1 LYS 142 HG2 -0.13 -0.01 -0.04 -0.04 1.46 1.24 3gn3A1 LYS 142 HG3 -0.08 -0.04 0.05 -0.04 1.46 1.35 3gn3A1 LYS 142 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 3gn3A1 LYS 142 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 3gn3A1 LYS 142 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 3gn3A1 LYS 142 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3gn3A1 TYR 143 H -0.37 0.54 -0.25 -0.55 8.29 7.66 3gn3A1 TYR 143 HA -0.38 0.01 0.39 -0.75 4.56 3.82 3gn3A1 TYR 143 HB2 -1.71 0.04 0.10 -0.04 3.06 1.44 3gn3A1 TYR 143 HB3 -0.69 0.06 0.15 -0.04 2.98 2.45 3gn3A1 TYR 143 HD2 -0.14 -0.01 -0.08 -0.04 7.15 6.87 3gn3A1 TYR 143 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.80 3gn3A1 ALA 144 H 0.02 0.67 -0.02 -0.55 8.40 8.53 3gn3A1 ALA 144 HA -0.25 -0.03 0.38 -0.75 4.34 3.69 3gn3A1 ALA 144 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3gn3A1 ARG 145 H -0.10 0.72 0.03 -0.55 8.46 8.56 3gn3A1 ARG 145 HA -0.11 0.03 0.46 -0.75 4.34 3.97 3gn3A1 ARG 145 HB2 -0.09 0.08 0.12 -0.04 1.90 1.98 3gn3A1 ARG 145 HB3 -0.07 -0.05 0.01 -0.04 1.80 1.65 3gn3A1 ARG 145 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.59 3gn3A1 ARG 145 HG3 -0.05 0.05 0.09 -0.04 1.67 1.72 3gn3A1 ARG 145 HD2 -0.05 -0.00 -0.18 -0.04 3.22 2.95 3gn3A1 ARG 145 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 3gn3A1 GLN 146 H -0.18 0.56 -0.21 -0.55 8.47 8.10 3gn3A1 GLN 146 HA -0.11 -0.02 0.41 -0.75 4.36 3.88 3gn3A1 GLN 146 HB2 -0.14 0.05 0.15 -0.04 2.15 2.17 3gn3A1 GLN 146 HB3 -0.24 0.10 0.12 -0.04 2.02 1.95 3gn3A1 GLN 146 HG2 -0.11 0.01 -0.03 -0.04 2.40 2.23 3gn3A1 GLN 146 HG3 -0.08 -0.06 0.07 -0.04 2.39 2.28 3gn3A1 GLN 146 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 3gn3A1 GLN 146 HE22 -0.08 0.03 -0.05 -0.04 7.69 7.55 3gn3A1 ASN 147 H -0.29 0.41 -0.28 -0.55 8.53 7.81 3gn3A1 ASN 147 HA -0.18 0.12 0.72 -0.75 4.76 4.65 3gn3A1 ASN 147 HB2 -0.42 0.08 0.11 -0.04 2.88 2.61 3gn3A1 ASN 147 HB3 -0.27 -0.10 0.08 -0.04 2.79 2.46 3gn3A1 ASN 147 HD21 -0.84 -0.09 -0.04 -0.04 7.03 6.02 3gn3A1 ASN 147 HD22 -0.98 0.39 0.03 -0.04 7.74 7.14 3gn3A1 GLY 148 H -0.18 0.35 -0.36 -0.55 8.43 7.69 3gn3A1 GLY 148 HA2 -0.11 0.04 0.26 -0.51 4.01 3.69 3gn3A1 GLY 148 HA3 -0.11 -0.01 0.36 -0.51 4.01 3.74 3gn3A1 ILE 149 H -0.30 0.43 -0.16 -0.55 8.25 7.67 3gn3A1 ILE 149 HA -0.24 0.01 0.35 -0.75 4.18 3.54 3gn3A1 ILE 149 HB -0.48 -0.06 -0.09 -0.04 1.89 1.22 3gn3A1 ILE 149 HG12 -0.84 0.16 -0.00 -0.04 1.49 0.77 3gn3A1 ILE 149 HG13 -2.87 -0.07 -0.10 -0.04 1.21 -1.87 3gn3A1 ILE 149 HG23 -0.41 -0.02 -0.20 -0.04 0.93 0.26 3gn3A1 ILE 149 HD13 -0.52 0.02 -0.21 -0.04 0.88 0.13 3gn3A1 HIS 150 H -0.03 0.03 0.10 -0.55 8.41 7.98 3gn3A1 HIS 150 HA 0.01 0.15 0.62 -0.75 4.63 4.65 3gn3A1 HIS 150 HB2 -0.02 0.12 -0.11 -0.04 3.26 3.22 3gn3A1 HIS 150 HB3 -0.02 -0.06 0.11 -0.04 3.20 3.19 3gn3A1 HIS 150 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 3gn3A1 HIS 150 HE1 0.13 -0.04 -0.03 -0.04 7.75 7.76 3gn3A1 VAL 151 H 0.02 0.09 0.13 -0.55 8.24 7.92 3gn3A1 VAL 151 HA -0.12 0.02 0.39 -0.75 4.13 3.66 3gn3A1 VAL 151 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 3gn3A1 VAL 151 HG13 -0.03 0.05 -0.22 -0.04 0.97 0.73 3gn3A1 VAL 151 HG23 0.03 -0.00 0.03 -0.04 0.95 0.96 3gn3A1 SER 152 H 0.03 0.11 0.16 -0.55 8.46 8.21 3gn3A1 SER 152 HA -0.05 0.17 0.83 -0.75 4.49 4.68 3gn3A1 SER 152 HB2 -0.04 -0.14 0.10 -0.04 3.95 3.83 3gn3A1 SER 152 HB3 -0.07 0.12 -0.07 -0.04 3.93 3.86 3gn3A1 PRO 153 HA -0.10 0.27 0.52 -0.51 4.44 4.62 3gn3A1 PRO 153 HB2 -0.67 0.07 -0.10 -0.04 2.28 1.54 3gn3A1 PRO 153 HB3 -0.11 -0.03 0.06 -0.04 2.02 1.90 3gn3A1 PRO 153 HG2 -0.05 0.03 -0.10 -0.04 2.03 1.87 3gn3A1 PRO 153 HG3 0.18 0.05 -0.05 -0.04 2.03 2.18 3gn3A1 PRO 153 HD2 0.14 0.07 0.26 -0.04 3.68 4.10 3gn3A1 PRO 153 HD3 0.21 -0.09 -0.22 -0.04 3.65 3.50 3gn3A1 THR 154 H -0.15 0.22 0.29 -0.55 8.28 8.10 3gn3A1 THR 154 HA -0.26 0.21 0.35 -0.75 4.39 3.94 3gn3A1 THR 154 HB -0.05 0.03 0.16 -0.04 4.32 4.42 3gn3A1 THR 154 HG23 -0.10 -0.06 -0.10 -0.04 1.22 0.92 3gn3A1 PHE 155 H 0.09 0.23 0.11 -0.55 8.34 8.22 3gn3A1 PHE 155 HA -0.20 0.29 0.97 -0.75 4.62 4.93 3gn3A1 PHE 155 HB2 -0.05 0.00 0.06 -0.04 3.15 3.12 3gn3A1 PHE 155 HB3 -0.14 0.07 -0.05 -0.04 3.06 2.90 3gn3A1 PHE 155 HD2 -0.33 0.11 -0.16 -0.04 7.28 6.86 3gn3A1 PHE 155 HE2 -0.24 0.02 -0.28 -0.04 7.38 6.83 3gn3A1 PHE 155 HZ 0.18 -0.05 -0.33 -0.04 7.32 7.08 3gn3A1 MET 156 H -0.06 0.87 0.40 -0.55 8.47 9.13 3gn3A1 MET 156 HA 0.11 0.32 0.91 -0.75 4.52 5.10 3gn3A1 MET 156 HB2 0.12 -0.08 0.01 -0.04 2.15 2.17 3gn3A1 MET 156 HB3 0.11 -0.09 -0.28 -0.04 2.03 1.73 3gn3A1 MET 156 HG2 0.09 0.02 -0.35 -0.04 2.63 2.35 3gn3A1 MET 156 HG3 0.30 -0.04 -0.36 -0.04 2.56 2.43 3gn3A1 MET 156 HE3 0.24 -0.03 -0.15 -0.04 2.10 2.12 3gn3A1 ILE 157 H 0.11 0.65 0.20 -0.55 8.25 8.67 3gn3A1 ILE 157 HA 0.20 0.34 1.07 -0.75 4.18 5.04 3gn3A1 ILE 157 HB 0.10 -0.01 0.12 -0.04 1.89 2.06 3gn3A1 ILE 157 HG12 0.26 0.02 -0.06 -0.04 1.49 1.68 3gn3A1 ILE 157 HG13 0.23 -0.14 -0.35 -0.04 1.21 0.91 3gn3A1 ILE 157 HG23 0.08 0.03 -0.06 -0.04 0.93 0.95 3gn3A1 ILE 157 HD13 0.06 0.02 -0.21 -0.04 0.88 0.71 3gn3A1 ASN 158 H 0.11 0.73 0.30 -0.55 8.53 9.13 3gn3A1 ASN 158 HA 0.08 0.00 0.39 -0.75 4.76 4.48 3gn3A1 ASN 158 HB2 0.06 0.10 -0.03 -0.04 2.88 2.97 3gn3A1 ASN 158 HB3 0.06 -0.00 0.27 -0.04 2.79 3.07 3gn3A1 ASN 158 HD21 0.04 0.05 0.09 -0.04 7.03 7.18 3gn3A1 ASN 158 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 3gn3A1 GLY 159 H 0.10 0.07 -0.39 -0.55 8.43 7.67 3gn3A1 GLY 159 HA2 0.10 -0.03 0.18 -0.51 4.01 3.76 3gn3A1 GLY 159 HA3 0.07 0.11 0.25 -0.51 4.01 3.93 3gn3A1 LEU 160 H 0.07 0.48 -0.50 -0.55 8.37 7.86 3gn3A1 LEU 160 HA 0.02 0.15 1.03 -0.75 4.35 4.79 3gn3A1 LEU 160 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 3gn3A1 LEU 160 HB3 0.03 0.06 0.05 -0.04 1.64 1.73 3gn3A1 LEU 160 HG 0.03 0.07 -0.09 -0.04 1.64 1.61 3gn3A1 LEU 160 HD13 0.02 -0.02 0.02 -0.04 0.93 0.92 3gn3A1 LEU 160 HD23 0.01 0.03 0.04 -0.04 0.89 0.92 3gn3A1 VAL 161 H 0.01 0.16 0.14 -0.55 8.24 8.00 3gn3A1 VAL 161 HA 0.05 0.17 0.60 -0.75 4.13 4.20 3gn3A1 VAL 161 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 3gn3A1 VAL 161 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 3gn3A1 VAL 161 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 3gn3A1 GLN 162 H 0.10 0.56 0.26 -0.55 8.47 8.85 3gn3A1 GLN 162 HA 0.06 0.19 0.87 -0.75 4.36 4.73 3gn3A1 GLN 162 HB2 0.13 -0.06 0.16 -0.04 2.15 2.34 3gn3A1 GLN 162 HB3 0.07 -0.06 0.05 -0.04 2.02 2.04 3gn3A1 GLN 162 HG2 0.11 0.09 -0.15 -0.04 2.40 2.40 3gn3A1 GLN 162 HG3 0.12 -0.02 -0.15 -0.04 2.39 2.29 3gn3A1 GLN 162 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.90 3gn3A1 GLN 162 HE22 0.07 0.30 -0.15 -0.04 7.69 7.87 3gn3A1 PRO 163 HA 0.08 0.11 0.33 -0.51 4.44 4.44 3gn3A1 PRO 163 HB2 0.03 0.02 0.02 -0.04 2.28 2.32 3gn3A1 PRO 163 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 3gn3A1 PRO 163 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 3gn3A1 PRO 163 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 3gn3A1 PRO 163 HD2 0.04 0.08 0.19 -0.04 3.68 3.94 3gn3A1 PRO 163 HD3 0.03 0.29 -0.06 -0.04 3.65 3.87 3gn3A1 GLY 164 H 0.05 0.07 -0.23 -0.55 8.43 7.77 3gn3A1 GLY 164 HA2 0.05 0.05 0.46 -0.51 4.01 4.06 3gn3A1 GLY 164 HA3 0.05 -0.02 0.22 -0.51 4.01 3.75 3gn3A1 MET 165 H 0.08 0.28 -0.26 -0.55 8.47 8.02 3gn3A1 MET 165 HA 0.03 0.01 0.39 -0.75 4.52 4.20 3gn3A1 MET 165 HB2 -0.13 0.05 0.03 -0.04 2.15 2.07 3gn3A1 MET 165 HB3 -0.68 -0.04 -0.01 -0.04 2.03 1.26 3gn3A1 MET 165 HG2 -0.03 -0.02 -0.09 -0.04 2.63 2.46 3gn3A1 MET 165 HG3 0.01 -0.05 -0.03 -0.04 2.56 2.45 3gn3A1 MET 165 HE3 0.05 0.00 -0.15 -0.04 2.10 1.96 3gn3A1 SER 166 H 0.13 0.17 0.17 -0.55 8.46 8.40 3gn3A1 SER 166 HA 0.39 0.21 0.75 -0.75 4.49 5.08 3gn3A1 SER 166 HB2 0.15 0.22 -0.13 -0.04 3.95 4.14 3gn3A1 SER 166 HB3 0.15 0.02 -0.03 -0.04 3.93 4.02 3gn3A1 SER 167 H 0.39 0.19 0.14 -0.55 8.46 8.64 3gn3A1 SER 167 HA 0.78 0.14 0.46 -0.75 4.49 5.11 3gn3A1 SER 167 HB2 0.40 0.01 0.07 -0.04 3.95 4.39 3gn3A1 SER 167 HB3 0.47 0.04 0.11 -0.04 3.93 4.51 3gn3A1 GLY 168 H 0.23 0.01 -0.13 -0.55 8.43 7.99 3gn3A1 GLY 168 HA2 0.10 0.10 0.51 -0.51 4.01 4.21 3gn3A1 GLY 168 HA3 0.11 -0.02 0.21 -0.51 4.01 3.80 3gn3A1 ASP 169 H 0.17 0.21 -0.53 -0.55 8.40 7.71 3gn3A1 ASP 169 HA -0.03 0.03 0.24 -0.75 4.63 4.11 3gn3A1 ASP 169 HB2 0.14 0.12 0.03 -0.04 2.71 2.96 3gn3A1 ASP 169 HB3 -0.12 0.02 -0.02 -0.04 2.70 2.54 3gn3A1 PRO 170 HA -0.25 0.14 0.67 -0.51 4.44 4.49 3gn3A1 PRO 170 HB2 -0.14 -0.19 0.04 -0.04 2.28 1.95 3gn3A1 PRO 170 HB3 -0.12 0.07 0.13 -0.04 2.02 2.06 3gn3A1 PRO 170 HG2 -0.07 0.03 0.09 -0.04 2.03 2.04 3gn3A1 PRO 170 HG3 -0.07 0.10 0.10 -0.04 2.03 2.12 3gn3A1 PRO 170 HD2 -0.07 0.04 0.21 -0.04 3.68 3.82 3gn3A1 PRO 170 HD3 -0.06 0.24 0.15 -0.04 3.65 3.93 3gn3A1 VAL 171 H -0.36 0.22 0.14 -0.55 8.24 7.69 3gn3A1 VAL 171 HA -0.84 0.11 0.30 -0.75 4.13 2.95 3gn3A1 VAL 171 HB -0.20 -0.03 0.07 -0.04 2.12 1.91 3gn3A1 VAL 171 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 3gn3A1 VAL 171 HG23 -0.43 0.03 0.08 -0.04 0.95 0.60 3gn3A1 SER 172 H -0.16 0.06 -0.35 -0.55 8.46 7.46 3gn3A1 SER 172 HA -0.06 0.11 0.33 -0.75 4.49 4.12 3gn3A1 SER 172 HB2 -0.05 0.06 -0.01 -0.04 3.95 3.91 3gn3A1 SER 172 HB3 -0.06 0.03 0.04 -0.04 3.93 3.90 3gn3A1 LYS 173 H -0.13 0.34 -0.29 -0.55 8.42 7.78 3gn3A1 LYS 173 HA 0.00 0.07 0.60 -0.75 4.32 4.23 3gn3A1 LYS 173 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 3gn3A1 LYS 173 HB3 -0.03 0.11 0.08 -0.04 1.79 1.91 3gn3A1 LYS 173 HG2 0.09 -0.01 -0.18 -0.04 1.46 1.31 3gn3A1 LYS 173 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 3gn3A1 LYS 173 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3gn3A1 LYS 173 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.66 3gn3A1 LYS 173 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 3gn3A1 LYS 173 HE3 0.05 0.03 -0.05 -0.04 2.99 2.98 3gn3A1 TRP 174 H -0.03 0.30 -0.15 -0.55 7.97 7.55 3gn3A1 TRP 174 HA -0.15 0.01 0.33 -0.75 4.62 4.05 3gn3A1 TRP 174 HB2 -0.15 0.15 0.10 -0.04 3.23 3.29 3gn3A1 TRP 174 HB3 -0.34 -0.00 -0.05 -0.04 3.23 2.80 3gn3A1 TRP 174 HD1 -0.16 -0.09 -0.10 -0.04 7.22 6.82 3gn3A1 TRP 174 HE1 -0.26 0.13 0.05 -0.04 10.20 10.07 3gn3A1 TRP 174 HE3 0.01 -0.02 -0.06 -0.04 7.59 7.47 3gn3A1 TRP 174 HZ2 0.12 0.00 -0.05 -0.04 7.44 7.47 3gn3A1 TRP 174 HZ3 0.17 -0.01 -0.20 -0.04 7.13 7.05 3gn3A1 TRP 174 HH2 0.24 0.01 0.03 -0.04 7.19 7.43 3gn3A1 VAL 175 H 0.05 0.42 -0.30 -0.55 8.24 7.86 3gn3A1 VAL 175 HA -0.03 0.04 0.27 -0.75 4.13 3.66 3gn3A1 VAL 175 HB -0.01 0.07 0.06 -0.04 2.12 2.19 3gn3A1 VAL 175 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 3gn3A1 VAL 175 HG23 -0.01 0.10 -0.10 -0.04 0.95 0.90 3gn3A1 SER 176 H 0.01 0.39 -0.15 -0.55 8.46 8.16 3gn3A1 SER 176 HA -0.00 0.01 0.46 -0.75 4.49 4.21 3gn3A1 SER 176 HB2 0.01 0.01 -0.09 -0.04 3.95 3.84 3gn3A1 SER 176 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 3gn3A1 ASP 177 H 0.03 0.65 -0.11 -0.55 8.40 8.43 3gn3A1 ASP 177 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 3gn3A1 ASP 177 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 3gn3A1 ASP 177 HB3 0.02 -0.05 -0.07 -0.04 2.70 2.55 3gn3A1 ILE 178 H -0.05 0.67 -0.15 -0.55 8.25 8.17 3gn3A1 ILE 178 HA -0.02 -0.03 0.38 -0.75 4.18 3.75 3gn3A1 ILE 178 HB -0.12 0.06 0.07 -0.04 1.89 1.87 3gn3A1 ILE 178 HG12 -0.24 -0.05 -0.07 -0.04 1.49 1.09 3gn3A1 ILE 178 HG13 -0.30 -0.03 -0.03 -0.04 1.21 0.80 3gn3A1 ILE 178 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 3gn3A1 ILE 178 HD13 -1.00 -0.03 -0.16 -0.04 0.88 -0.36 3gn3A1 GLY 179 H -0.02 0.42 -0.26 -0.55 8.43 8.03 3gn3A1 GLY 179 HA2 -0.00 0.07 0.15 -0.51 4.01 3.72 3gn3A1 GLY 179 HA3 0.00 0.13 0.47 -0.51 4.01 4.10