============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 12 0.900 51.067 -6.134 140.161 -99.200 -91.000 TRP 15 1.040 46.338 2.627 140.875 -99.200 -91.000 TRP6 15 1.020 47.218 3.589 142.851 -99.200 -91.000 TYR 18 0.840 45.150 -0.484 146.768 -99.200 -91.000 PHE 19 1.000 42.285 6.965 144.367 -99.200 -91.000 HIS 25 0.900 34.943 19.605 148.932 -99.200 -91.000 PHE 37 1.000 51.399 8.037 129.844 -99.200 -91.000 HIS 45 0.900 38.468 20.701 120.559 -99.200 -91.000 PHE 50 1.000 39.145 17.391 128.948 -99.200 -91.000 PHE 63 1.000 44.197 15.567 140.564 -99.200 -91.000 HIS 69 0.900 59.439 5.099 134.099 -99.200 -91.000 PHE 71 1.000 61.311 10.358 125.289 -99.200 -91.000 TYR 79 0.840 53.216 5.796 125.657 -99.200 -91.000 TYR 88 0.840 46.137 22.813 123.200 -99.200 -91.000 HIS 98 0.900 56.790 22.953 134.648 -99.200 -91.000 TYR 101 0.840 57.561 19.205 128.196 -99.200 -91.000 PHE 103 1.000 61.319 13.698 137.510 -99.200 -91.000 TRP 108 1.040 65.082 19.771 131.952 -99.200 -91.000 TRP6 108 1.020 66.343 21.666 131.279 -99.200 -91.000 PHE 110 1.000 73.359 13.595 137.931 -99.200 -91.000 HIS 117 0.900 77.787 18.469 144.445 -99.200 -91.000 PHE 125 1.000 71.450 16.360 146.605 -99.200 -91.000 PHE 132 1.000 74.270 16.235 128.501 -99.200 -91.000 TYR 133 0.840 80.823 12.111 127.748 -99.200 -91.000 HIS 136 0.900 79.112 10.168 117.724 -99.200 -91.000 TYR 145 0.840 88.225 3.860 131.670 -99.200 -91.000 HIS 153 0.900 64.008 9.889 130.016 -99.200 -91.000 HIS 155 0.900 62.291 5.382 132.089 -99.200 -91.000 HIS 167 0.900 92.495 -0.509 123.234 -99.200 -91.000 PHE 169 1.000 84.362 6.674 127.669 -99.200 -91.000 TYR 182 0.840 69.917 12.801 126.504 -99.200 -91.000 PHE 188 1.000 81.184 -1.027 139.251 -99.200 -91.000 TYR 193 0.840 74.104 -0.476 152.086 -99.200 -91.000 TYR 204 0.840 59.964 12.647 154.704 -99.200 -91.000 TYR 207 0.840 61.163 0.025 151.457 -99.200 -91.000 TRP 214 1.040 76.758 -4.008 136.072 -99.200 -91.000 TRP6 214 1.020 76.055 -1.757 135.899 -99.200 -91.000 TYR 229 0.840 69.601 7.309 154.211 -99.200 -91.000 TRP 232 1.040 71.144 12.732 150.895 -99.200 -91.000 TRP6 232 1.020 71.767 10.451 150.775 -99.200 -91.000 PHE 240 1.000 62.320 19.791 136.537 -99.200 -91.000 HIS 252 0.900 77.202 3.017 152.611 -99.200 -91.000 HIS 259 0.900 79.919 7.437 145.659 -99.200 -91.000 HIS 274 0.900 55.423 -1.392 155.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk8G1 ALA 112 HA 0.01 -0.14 0.24 -0.75 4.34 3.69 1pk8G1 ALA 112 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1pk8G1 ALA 113 H 0.01 0.01 0.07 -0.55 8.40 7.95 1pk8G1 ALA 113 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1pk8G1 ALA 113 HB3 0.00 -0.03 -0.05 -0.04 1.41 1.29 1pk8G1 ARG 114 H -0.01 0.69 0.30 -0.55 8.46 8.88 1pk8G1 ARG 114 HA 0.01 0.13 0.78 -0.75 4.34 4.51 1pk8G1 ARG 114 HB2 -0.04 0.06 0.21 -0.04 1.90 2.10 1pk8G1 ARG 114 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.67 1pk8G1 ARG 114 HG2 -0.00 0.05 0.02 -0.04 1.67 1.71 1pk8G1 ARG 114 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1pk8G1 ARG 114 HD2 0.03 -0.03 0.06 -0.04 3.22 3.24 1pk8G1 ARG 114 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 1pk8G1 VAL 115 H 0.02 0.23 0.21 -0.55 8.24 8.15 1pk8G1 VAL 115 HA -0.02 0.18 0.71 -0.75 4.13 4.24 1pk8G1 VAL 115 HB 0.03 0.04 0.20 -0.04 2.12 2.35 1pk8G1 VAL 115 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.68 1pk8G1 VAL 115 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1pk8G1 LEU 116 H -0.06 0.74 0.38 -0.55 8.37 8.89 1pk8G1 LEU 116 HA 0.01 0.23 1.01 -0.75 4.35 4.84 1pk8G1 LEU 116 HB2 -0.19 0.03 -0.14 -0.04 1.64 1.30 1pk8G1 LEU 116 HB3 -0.25 0.01 0.03 -0.04 1.64 1.38 1pk8G1 LEU 116 HG -0.20 -0.04 -0.63 -0.04 1.64 0.73 1pk8G1 LEU 116 HD13 0.02 0.05 -0.36 -0.04 0.93 0.60 1pk8G1 LEU 116 HD23 -0.74 -0.02 -0.21 -0.04 0.89 -0.12 1pk8G1 LEU 117 H -0.01 0.70 0.35 -0.55 8.37 8.86 1pk8G1 LEU 117 HA -0.05 0.27 0.95 -0.75 4.35 4.76 1pk8G1 LEU 117 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1pk8G1 LEU 117 HB3 -0.03 0.03 0.16 -0.04 1.64 1.75 1pk8G1 LEU 117 HG -0.10 -0.07 -0.44 -0.04 1.64 1.00 1pk8G1 LEU 117 HD13 -0.04 0.05 -0.23 -0.04 0.93 0.67 1pk8G1 LEU 117 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.66 1pk8G1 VAL 118 H -0.08 0.74 0.39 -0.55 8.24 8.73 1pk8G1 VAL 118 HA -0.23 0.21 1.06 -0.75 4.13 4.41 1pk8G1 VAL 118 HB -0.09 -0.04 0.14 -0.04 2.12 2.09 1pk8G1 VAL 118 HG13 -0.70 -0.02 -0.21 -0.04 0.97 0.00 1pk8G1 VAL 118 HG23 -0.28 0.00 -0.19 -0.04 0.95 0.45 1pk8G1 ILE 119 H -0.24 0.59 0.28 -0.55 8.25 8.33 1pk8G1 ILE 119 HA -0.24 0.49 0.90 -0.75 4.18 4.57 1pk8G1 ILE 119 HB -0.48 -0.09 0.25 -0.04 1.89 1.53 1pk8G1 ILE 119 HG12 -0.29 0.07 -0.22 -0.04 1.49 1.01 1pk8G1 ILE 119 HG13 -0.23 0.01 -0.22 -0.04 1.21 0.73 1pk8G1 ILE 119 HG23 -1.25 -0.02 -0.12 -0.04 0.93 -0.50 1pk8G1 ILE 119 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 1pk8G1 ASP 120 H -0.09 0.61 0.24 -0.55 8.40 8.61 1pk8G1 ASP 120 HA -0.05 -0.02 0.48 -0.75 4.63 4.29 1pk8G1 ASP 120 HB2 -0.04 0.05 -0.32 -0.04 2.71 2.36 1pk8G1 ASP 120 HB3 0.19 0.06 -0.16 -0.04 2.70 2.74 1pk8G1 GLU 121 H 0.06 0.10 0.09 -0.55 8.60 8.30 1pk8G1 GLU 121 HA 0.04 0.08 0.40 -0.75 4.29 4.06 1pk8G1 GLU 121 HB2 0.07 0.04 0.16 -0.04 2.09 2.33 1pk8G1 GLU 121 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 1pk8G1 GLU 121 HG2 0.07 0.01 0.08 -0.04 2.34 2.46 1pk8G1 GLU 121 HG3 0.12 -0.19 -0.14 -0.04 2.34 2.10 1pk8G1 PRO 122 HA 0.09 0.21 0.50 -0.51 4.44 4.72 1pk8G1 PRO 122 HB2 0.03 0.05 0.01 -0.04 2.28 2.34 1pk8G1 PRO 122 HB3 0.04 0.04 0.06 -0.04 2.02 2.13 1pk8G1 PRO 122 HG2 0.06 0.04 -0.01 -0.04 2.03 2.07 1pk8G1 PRO 122 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 1pk8G1 PRO 122 HD2 0.07 0.06 0.21 -0.04 3.68 3.97 1pk8G1 PRO 122 HD3 0.05 0.13 0.17 -0.04 3.65 3.95 1pk8G1 HIS 123 H 0.16 0.02 -0.27 -0.55 8.41 7.78 1pk8G1 HIS 123 HA 0.00 0.06 0.30 -0.75 4.63 4.24 1pk8G1 HIS 123 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 1pk8G1 HIS 123 HB3 0.02 -0.04 -0.01 -0.04 3.20 3.13 1pk8G1 HIS 123 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 1pk8G1 HIS 123 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.59 1pk8G1 THR 124 H 0.15 0.14 -0.35 -0.55 8.28 7.66 1pk8G1 THR 124 HA -0.02 0.13 0.76 -0.75 4.39 4.51 1pk8G1 THR 124 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1pk8G1 THR 124 HG23 -0.92 -0.02 -0.29 -0.04 1.22 -0.04 1pk8G1 ASP 125 H -0.09 0.18 0.06 -0.55 8.40 8.00 1pk8G1 ASP 125 HA 0.04 0.18 0.72 -0.75 4.63 4.81 1pk8G1 ASP 125 HB2 -0.05 0.13 0.06 -0.04 2.71 2.81 1pk8G1 ASP 125 HB3 -0.12 -0.01 0.21 -0.04 2.70 2.74 1pk8G1 TRP 126 H 0.31 0.33 0.05 -0.55 7.97 8.11 1pk8G1 TRP 126 HA 0.32 0.09 0.38 -0.75 4.62 4.66 1pk8G1 TRP 126 HB2 0.14 0.03 0.00 -0.04 3.23 3.36 1pk8G1 TRP 126 HB3 0.33 0.05 -0.11 -0.04 3.23 3.46 1pk8G1 TRP 126 HD1 0.07 0.12 -0.08 -0.04 7.22 7.29 1pk8G1 TRP 126 HE1 0.02 -0.02 -0.12 -0.04 10.20 10.05 1pk8G1 TRP 126 HE3 0.12 -0.01 -0.09 -0.04 7.59 7.56 1pk8G1 TRP 126 HZ2 -0.04 0.02 -0.09 -0.04 7.44 7.28 1pk8G1 TRP 126 HZ3 -0.23 0.16 -0.05 -0.04 7.13 6.96 1pk8G1 TRP 126 HH2 -0.12 -0.01 -0.04 -0.04 7.19 6.98 1pk8G1 ALA 127 H 0.25 0.10 -0.13 -0.55 8.40 8.08 1pk8G1 ALA 127 HA 0.23 0.10 0.32 -0.75 4.34 4.24 1pk8G1 ALA 127 HB3 0.10 0.03 0.05 -0.04 1.41 1.54 1pk8G1 LYS 128 H 0.06 0.04 -0.43 -0.55 8.42 7.53 1pk8G1 LYS 128 HA -0.03 0.05 0.35 -0.75 4.32 3.94 1pk8G1 LYS 128 HB2 -0.13 -0.04 0.08 -0.04 1.87 1.74 1pk8G1 LYS 128 HB3 -0.24 0.23 0.16 -0.04 1.79 1.90 1pk8G1 LYS 128 HG2 -0.38 0.07 -0.34 -0.04 1.46 0.78 1pk8G1 LYS 128 HG3 -0.20 -0.01 -0.03 -0.04 1.46 1.18 1pk8G1 LYS 128 HD2 -0.30 -0.02 0.02 -0.04 1.69 1.34 1pk8G1 LYS 128 HD3 -0.79 0.01 0.04 -0.04 1.68 0.90 1pk8G1 LYS 128 HE2 -0.57 0.03 -0.06 -0.04 2.99 2.34 1pk8G1 LYS 128 HE3 -0.27 0.00 -0.03 -0.04 2.99 2.65 1pk8G1 TYR 129 H -0.09 0.24 -0.04 -0.55 8.29 7.85 1pk8G1 TYR 129 HA -0.08 0.01 0.31 -0.75 4.56 4.05 1pk8G1 TYR 129 HB2 -0.08 0.06 0.05 -0.04 3.06 3.05 1pk8G1 TYR 129 HB3 -0.21 0.01 -0.07 -0.04 2.98 2.67 1pk8G1 TYR 129 HD2 -0.32 0.07 -0.07 -0.04 7.15 6.79 1pk8G1 TYR 129 HE2 -0.27 -0.06 -0.04 -0.04 6.85 6.44 1pk8G1 PHE 130 H 0.35 0.39 -0.52 -0.55 8.34 8.01 1pk8G1 PHE 130 HA 0.12 0.07 0.66 -0.75 4.62 4.72 1pk8G1 PHE 130 HB2 0.15 0.08 0.00 -0.04 3.15 3.34 1pk8G1 PHE 130 HB3 0.08 -0.02 0.03 -0.04 3.06 3.11 1pk8G1 PHE 130 HD2 0.20 0.06 -0.09 -0.04 7.28 7.41 1pk8G1 PHE 130 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1pk8G1 PHE 130 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.12 1pk8G1 LYS 131 H 0.13 0.68 -0.11 -0.55 8.42 8.57 1pk8G1 LYS 131 HA 0.09 -0.05 0.50 -0.75 4.32 4.10 1pk8G1 LYS 131 HB2 0.05 0.06 0.28 -0.04 1.87 2.21 1pk8G1 LYS 131 HB3 0.02 0.01 0.22 -0.04 1.79 2.00 1pk8G1 LYS 131 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1pk8G1 LYS 131 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 1pk8G1 LYS 131 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1pk8G1 LYS 131 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 1pk8G1 LYS 131 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1pk8G1 LYS 131 HE3 -0.01 0.09 0.07 -0.04 2.99 3.10 1pk8G1 GLY 132 H 0.06 0.15 0.21 -0.55 8.43 8.30 1pk8G1 GLY 132 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 1pk8G1 GLY 132 HA3 0.03 0.14 0.72 -0.51 4.01 4.40 1pk8G1 LYS 133 H 0.10 0.41 -0.48 -0.55 8.42 7.90 1pk8G1 LYS 133 HA 0.06 -0.02 0.40 -0.75 4.32 4.00 1pk8G1 LYS 133 HB2 0.24 0.09 0.11 -0.04 1.87 2.27 1pk8G1 LYS 133 HB3 0.14 -0.07 -0.02 -0.04 1.79 1.80 1pk8G1 LYS 133 HG2 0.10 0.10 -0.18 -0.04 1.46 1.44 1pk8G1 LYS 133 HG3 0.09 -0.05 0.01 -0.04 1.46 1.47 1pk8G1 LYS 133 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.58 1pk8G1 LYS 133 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 1pk8G1 LYS 133 HE2 0.02 0.09 -0.05 -0.04 2.99 3.00 1pk8G1 LYS 133 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1pk8G1 LYS 134 H 0.03 0.16 0.16 -0.55 8.42 8.22 1pk8G1 LYS 134 HA 0.02 0.19 0.78 -0.75 4.32 4.55 1pk8G1 LYS 134 HB2 0.02 -0.04 -0.17 -0.04 1.87 1.64 1pk8G1 LYS 134 HB3 0.02 -0.05 -0.49 -0.04 1.79 1.23 1pk8G1 LYS 134 HG2 0.02 -0.08 -0.34 -0.04 1.46 1.02 1pk8G1 LYS 134 HG3 0.03 0.10 -0.99 -0.04 1.46 0.56 1pk8G1 LYS 134 HD2 0.02 -0.08 -0.15 -0.04 1.69 1.44 1pk8G1 LYS 134 HD3 0.02 0.03 -0.14 -0.04 1.68 1.55 1pk8G1 LYS 134 HE2 0.02 -0.02 -0.44 -0.04 2.99 2.52 1pk8G1 LYS 134 HE3 0.02 0.04 -0.27 -0.04 2.99 2.74 1pk8G1 ILE 135 H -0.03 0.62 0.17 -0.55 8.25 8.46 1pk8G1 ILE 135 HA -0.12 0.05 0.59 -0.75 4.18 3.94 1pk8G1 ILE 135 HB -0.08 0.01 0.17 -0.04 1.89 1.95 1pk8G1 ILE 135 HG12 -0.14 0.04 -0.06 -0.04 1.49 1.29 1pk8G1 ILE 135 HG13 -0.08 -0.02 -0.05 -0.04 1.21 1.02 1pk8G1 ILE 135 HG23 -0.45 0.01 -0.10 -0.04 0.93 0.36 1pk8G1 ILE 135 HD13 -0.11 0.02 -0.13 -0.04 0.88 0.62 1pk8G1 HIS 136 H -0.08 0.22 0.24 -0.55 8.41 8.24 1pk8G1 HIS 136 HA 0.00 0.04 0.38 -0.75 4.63 4.30 1pk8G1 HIS 136 HB2 0.00 0.33 0.32 -0.04 3.26 3.87 1pk8G1 HIS 136 HB3 0.00 -0.03 0.21 -0.04 3.20 3.34 1pk8G1 HIS 136 HD2 0.00 -0.03 0.07 -0.04 6.97 6.97 1pk8G1 HIS 136 HE1 0.00 0.07 0.07 -0.04 7.75 7.86 1pk8G1 GLY 137 H 0.05 0.20 -0.73 -0.55 8.43 7.40 1pk8G1 GLY 137 HA2 0.04 0.03 0.26 -0.51 4.01 3.82 1pk8G1 GLY 137 HA3 0.05 0.21 0.85 -0.51 4.01 4.61 1pk8G1 GLU 138 H 0.06 0.09 -0.22 -0.55 8.60 7.98 1pk8G1 GLU 138 HA 0.03 0.21 0.82 -0.75 4.29 4.59 1pk8G1 GLU 138 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1pk8G1 GLU 138 HB3 0.03 0.02 -0.17 -0.04 1.99 1.83 1pk8G1 GLU 138 HG2 0.04 0.07 -0.16 -0.04 2.34 2.25 1pk8G1 GLU 138 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 1pk8G1 ILE 139 H 0.05 0.19 0.08 -0.55 8.25 8.02 1pk8G1 ILE 139 HA 0.03 0.11 0.62 -0.75 4.18 4.18 1pk8G1 ILE 139 HB 0.02 0.05 0.30 -0.04 1.89 2.22 1pk8G1 ILE 139 HG12 0.05 0.05 0.02 -0.04 1.49 1.57 1pk8G1 ILE 139 HG13 0.09 -0.12 0.10 -0.04 1.21 1.24 1pk8G1 ILE 139 HG23 0.01 0.07 -0.00 -0.04 0.93 0.97 1pk8G1 ILE 139 HD13 0.13 0.01 0.04 -0.04 0.88 1.02 1pk8G1 ASP 140 H 0.01 0.14 0.16 -0.55 8.40 8.17 1pk8G1 ASP 140 HA 0.01 0.18 0.54 -0.75 4.63 4.61 1pk8G1 ASP 140 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1pk8G1 ASP 140 HB3 0.01 -0.01 0.02 -0.04 2.70 2.69 1pk8G1 ILE 141 H 0.01 0.28 0.17 -0.55 8.25 8.17 1pk8G1 ILE 141 HA -0.04 0.29 1.03 -0.75 4.18 4.71 1pk8G1 ILE 141 HB 0.01 0.08 0.13 -0.04 1.89 2.06 1pk8G1 ILE 141 HG12 -0.07 0.05 -0.13 -0.04 1.49 1.30 1pk8G1 ILE 141 HG13 -0.01 -0.04 -0.29 -0.04 1.21 0.82 1pk8G1 ILE 141 HG23 -0.22 -0.01 -0.21 -0.04 0.93 0.45 1pk8G1 ILE 141 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1pk8G1 LYS 142 H -0.03 0.51 0.09 -0.55 8.42 8.44 1pk8G1 LYS 142 HA 0.00 0.11 0.78 -0.75 4.32 4.46 1pk8G1 LYS 142 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.75 1pk8G1 LYS 142 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1pk8G1 LYS 142 HG2 0.00 -0.00 -0.09 -0.04 1.46 1.33 1pk8G1 LYS 142 HG3 0.00 -0.02 -0.32 -0.04 1.46 1.08 1pk8G1 LYS 142 HD2 0.01 -0.08 0.14 -0.04 1.69 1.72 1pk8G1 LYS 142 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1pk8G1 LYS 142 HE2 0.01 0.08 -0.13 -0.04 2.99 2.91 1pk8G1 LYS 142 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1pk8G1 VAL 143 H 0.02 0.16 0.12 -0.55 8.24 7.98 1pk8G1 VAL 143 HA -0.06 0.36 1.13 -0.75 4.13 4.81 1pk8G1 VAL 143 HB 0.09 -0.08 0.10 -0.04 2.12 2.19 1pk8G1 VAL 143 HG13 0.12 -0.03 -0.37 -0.04 0.97 0.65 1pk8G1 VAL 143 HG23 -0.08 0.04 -0.24 -0.04 0.95 0.63 1pk8G1 GLU 144 H -0.02 0.65 0.31 -0.55 8.60 8.98 1pk8G1 GLU 144 HA 0.02 0.11 0.80 -0.75 4.29 4.46 1pk8G1 GLU 144 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1pk8G1 GLU 144 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1pk8G1 GLU 144 HG2 -0.00 -0.04 -0.25 -0.04 2.34 2.01 1pk8G1 GLU 144 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 1pk8G1 GLN 145 H 0.03 0.22 0.20 -0.55 8.47 8.38 1pk8G1 GLN 145 HA -0.00 0.35 1.11 -0.75 4.36 5.06 1pk8G1 GLN 145 HB2 0.13 -0.11 -0.10 -0.04 2.15 2.03 1pk8G1 GLN 145 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 1pk8G1 GLN 145 HG2 0.09 0.08 -0.00 -0.04 2.40 2.53 1pk8G1 GLN 145 HG3 0.11 0.07 0.11 -0.04 2.39 2.64 1pk8G1 GLN 145 HE21 0.24 0.39 0.12 -0.04 6.97 7.68 1pk8G1 GLN 145 HE22 0.18 0.16 -0.20 -0.04 7.69 7.79 1pk8G1 ALA 146 H -0.04 0.57 0.43 -0.55 8.40 8.81 1pk8G1 ALA 146 HA -0.00 0.02 0.42 -0.75 4.34 4.02 1pk8G1 ALA 146 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.35 1pk8G1 GLU 147 H -0.03 0.12 0.14 -0.55 8.60 8.29 1pk8G1 GLU 147 HA -0.15 0.14 0.67 -0.75 4.29 4.19 1pk8G1 GLU 147 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1pk8G1 GLU 147 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1pk8G1 GLU 147 HG2 -0.01 0.03 -0.33 -0.04 2.34 1.99 1pk8G1 GLU 147 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1pk8G1 PHE 148 H -0.21 0.16 0.07 -0.55 8.34 7.80 1pk8G1 PHE 148 HA -0.24 0.11 0.32 -0.75 4.62 4.05 1pk8G1 PHE 148 HB2 -0.92 -0.03 0.08 -0.04 3.15 2.24 1pk8G1 PHE 148 HB3 -2.20 0.07 -0.08 -0.04 3.06 0.81 1pk8G1 PHE 148 HD2 -0.16 0.03 -0.08 -0.04 7.28 7.03 1pk8G1 PHE 148 HE2 0.00 0.10 -0.26 -0.04 7.38 7.18 1pk8G1 PHE 148 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1pk8G1 SER 149 H -0.08 0.01 -0.23 -0.55 8.46 7.62 1pk8G1 SER 149 HA 0.32 0.17 0.43 -0.75 4.49 4.65 1pk8G1 SER 149 HB2 0.16 0.05 0.09 -0.04 3.95 4.22 1pk8G1 SER 149 HB3 0.29 0.04 0.08 -0.04 3.93 4.30 1pk8G1 ASP 150 H 0.02 0.32 -0.44 -0.55 8.40 7.75 1pk8G1 ASP 150 HA 0.05 0.24 0.84 -0.75 4.63 5.01 1pk8G1 ASP 150 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1pk8G1 ASP 150 HB3 0.02 -0.08 0.26 -0.04 2.70 2.86 1pk8G1 LEU 151 H 0.08 0.38 -0.26 -0.55 8.37 8.02 1pk8G1 LEU 151 HA 0.05 0.37 1.22 -0.75 4.35 5.23 1pk8G1 LEU 151 HB2 0.09 0.02 0.03 -0.04 1.64 1.75 1pk8G1 LEU 151 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 1pk8G1 LEU 151 HG -0.02 -0.01 -0.34 -0.04 1.64 1.23 1pk8G1 LEU 151 HD13 -0.09 -0.03 -0.27 -0.04 0.93 0.50 1pk8G1 LEU 151 HD23 0.01 0.03 -0.14 -0.04 0.89 0.74 1pk8G1 ASN 152 H 0.06 0.63 0.38 -0.55 8.53 9.05 1pk8G1 ASN 152 HA 0.07 0.05 0.52 -0.75 4.76 4.64 1pk8G1 ASN 152 HB2 0.05 0.06 -0.26 -0.04 2.88 2.69 1pk8G1 ASN 152 HB3 0.04 -0.03 -0.07 -0.04 2.79 2.69 1pk8G1 ASN 152 HD21 0.03 -0.04 0.02 -0.04 7.03 7.00 1pk8G1 ASN 152 HD22 0.04 0.01 -0.04 -0.04 7.74 7.70 1pk8G1 LEU 153 H 0.03 0.25 0.23 -0.55 8.37 8.33 1pk8G1 LEU 153 HA 0.05 0.18 0.85 -0.75 4.35 4.68 1pk8G1 LEU 153 HB2 0.09 0.08 0.10 -0.04 1.64 1.86 1pk8G1 LEU 153 HB3 0.07 0.02 -0.12 -0.04 1.64 1.58 1pk8G1 LEU 153 HG 0.04 -0.11 -0.09 -0.04 1.64 1.43 1pk8G1 LEU 153 HD13 -0.02 0.01 -0.43 -0.04 0.93 0.45 1pk8G1 LEU 153 HD23 0.05 0.02 -0.19 -0.04 0.89 0.73 1pk8G1 VAL 154 H 0.05 0.57 0.34 -0.55 8.24 8.65 1pk8G1 VAL 154 HA -0.10 0.09 0.73 -0.75 4.13 4.09 1pk8G1 VAL 154 HB -0.03 0.03 -0.12 -0.04 2.12 1.97 1pk8G1 VAL 154 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1pk8G1 VAL 154 HG23 -0.19 0.01 -0.06 -0.04 0.95 0.67 1pk8G1 ALA 155 H -0.25 0.20 0.16 -0.55 8.40 7.97 1pk8G1 ALA 155 HA 0.04 0.24 1.06 -0.75 4.34 4.92 1pk8G1 ALA 155 HB3 0.00 0.03 -0.12 -0.04 1.41 1.29 1pk8G1 HIS 156 H 0.20 0.75 0.25 -0.55 8.41 9.07 1pk8G1 HIS 156 HA 0.18 0.11 0.93 -0.75 4.63 5.10 1pk8G1 HIS 156 HB2 0.11 0.02 0.07 -0.04 3.26 3.43 1pk8G1 HIS 156 HB3 0.09 -0.14 0.07 -0.04 3.20 3.17 1pk8G1 HIS 156 HD2 0.08 -0.03 -0.58 -0.04 6.97 6.40 1pk8G1 HIS 156 HE1 0.02 -0.01 -0.10 -0.04 7.75 7.62 1pk8G1 ALA 157 H 0.25 0.13 0.16 -0.55 8.40 8.40 1pk8G1 ALA 157 HA -0.03 0.20 0.44 -0.75 4.34 4.19 1pk8G1 ALA 157 HB3 0.04 -0.00 0.12 -0.04 1.41 1.52 1pk8G1 ASN 158 H 0.12 -0.01 -0.18 -0.55 8.53 7.92 1pk8G1 ASN 158 HA 0.04 0.11 0.35 -0.75 4.76 4.51 1pk8G1 ASN 158 HB2 0.03 0.05 0.15 -0.04 2.88 3.07 1pk8G1 ASN 158 HB3 0.03 -0.03 0.10 -0.04 2.79 2.86 1pk8G1 ASN 158 HD21 -0.15 0.02 -0.02 -0.04 7.03 6.84 1pk8G1 ASN 158 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1pk8G1 GLY 159 H 0.13 0.46 -0.78 -0.55 8.43 7.70 1pk8G1 GLY 159 HA2 0.11 0.13 0.31 -0.51 4.01 4.05 1pk8G1 GLY 159 HA3 0.10 0.13 0.76 -0.51 4.01 4.49 1pk8G1 GLY 160 H 0.16 -0.09 -0.41 -0.55 8.43 7.55 1pk8G1 GLY 160 HA2 0.15 0.12 0.48 -0.51 4.01 4.25 1pk8G1 GLY 160 HA3 0.17 -0.06 0.25 -0.51 4.01 3.86 1pk8G1 PHE 161 H -0.03 0.32 0.29 -0.55 8.34 8.37 1pk8G1 PHE 161 HA 0.04 0.07 0.49 -0.75 4.62 4.47 1pk8G1 PHE 161 HB2 0.01 0.03 0.27 -0.04 3.15 3.42 1pk8G1 PHE 161 HB3 0.05 0.07 -0.10 -0.04 3.06 3.05 1pk8G1 PHE 161 HD2 0.03 0.11 -0.11 -0.04 7.28 7.27 1pk8G1 PHE 161 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 1pk8G1 PHE 161 HZ 0.01 0.23 -0.11 -0.04 7.32 7.42 1pk8G1 SER 162 H 0.18 0.52 0.35 -0.55 8.46 8.96 1pk8G1 SER 162 HA -0.18 0.21 0.69 -0.75 4.49 4.46 1pk8G1 SER 162 HB2 -0.07 0.09 -0.02 -0.04 3.95 3.91 1pk8G1 SER 162 HB3 0.01 -0.08 -0.11 -0.04 3.93 3.72 1pk8G1 VAL 163 H 0.03 0.78 0.38 -0.55 8.24 8.88 1pk8G1 VAL 163 HA 0.08 0.15 1.17 -0.75 4.13 4.79 1pk8G1 VAL 163 HB 0.08 -0.02 0.13 -0.04 2.12 2.27 1pk8G1 VAL 163 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 1pk8G1 VAL 163 HG23 0.20 -0.01 -0.09 -0.04 0.95 1.00 1pk8G1 ASP 164 H 0.04 0.55 0.28 -0.55 8.40 8.72 1pk8G1 ASP 164 HA 0.02 0.14 0.81 -0.75 4.63 4.85 1pk8G1 ASP 164 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.63 1pk8G1 ASP 164 HB3 0.02 0.03 -0.17 -0.04 2.70 2.54 1pk8G1 MET 165 H 0.02 0.99 0.39 -0.55 8.47 9.31 1pk8G1 MET 165 HA 0.02 0.32 1.21 -0.75 4.52 5.32 1pk8G1 MET 165 HB2 0.01 -0.03 -0.13 -0.04 2.15 1.96 1pk8G1 MET 165 HB3 0.01 0.02 0.14 -0.04 2.03 2.16 1pk8G1 MET 165 HG2 0.01 -0.00 -0.20 -0.04 2.63 2.40 1pk8G1 MET 165 HG3 0.00 -0.03 -0.04 -0.04 2.56 2.45 1pk8G1 MET 165 HE3 -0.00 -0.02 -0.24 -0.04 2.10 1.80 1pk8G1 GLU 166 H 0.02 0.84 0.33 -0.55 8.60 9.24 1pk8G1 GLU 166 HA 0.03 -0.01 0.35 -0.75 4.29 3.90 1pk8G1 GLU 166 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 1pk8G1 GLU 166 HB3 0.02 -0.05 -0.29 -0.04 1.99 1.63 1pk8G1 GLU 166 HG2 0.02 0.23 0.23 -0.04 2.34 2.77 1pk8G1 GLU 166 HG3 0.02 -0.01 -0.46 -0.04 2.34 1.85 1pk8G1 VAL 175 HA 0.02 0.09 0.50 -0.75 4.13 3.98 1pk8G1 VAL 175 HB 0.01 -0.04 0.04 -0.04 2.12 2.10 1pk8G1 VAL 175 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.61 1pk8G1 VAL 175 HG23 0.02 -0.02 -0.45 -0.04 0.95 0.46 1pk8G1 ARG 176 H 0.01 0.48 0.36 -0.55 8.46 8.75 1pk8G1 ARG 176 HA 0.01 0.15 0.97 -0.75 4.34 4.71 1pk8G1 ARG 176 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 1pk8G1 ARG 176 HB3 0.01 0.01 0.06 -0.04 1.80 1.83 1pk8G1 ARG 176 HG2 0.01 0.09 0.16 -0.04 1.67 1.89 1pk8G1 ARG 176 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 1pk8G1 ARG 176 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1pk8G1 ARG 176 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1pk8G1 SER 177 H -0.00 0.16 0.20 -0.55 8.46 8.27 1pk8G1 SER 177 HA 0.01 0.29 1.15 -0.75 4.49 5.19 1pk8G1 SER 177 HB2 -0.01 0.02 -0.07 -0.04 3.95 3.85 1pk8G1 SER 177 HB3 0.00 -0.03 -0.11 -0.04 3.93 3.75 1pk8G1 LEU 178 H 0.00 0.78 0.42 -0.55 8.37 9.02 1pk8G1 LEU 178 HA -0.03 0.15 0.75 -0.75 4.35 4.47 1pk8G1 LEU 178 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.53 1pk8G1 LEU 178 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.57 1pk8G1 LEU 178 HG 0.02 0.12 0.01 -0.04 1.64 1.75 1pk8G1 LEU 178 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 1pk8G1 LEU 178 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 1pk8G1 LYS 179 H -0.03 0.17 0.03 -0.55 8.42 8.03 1pk8G1 LYS 179 HA -0.11 0.17 0.86 -0.75 4.32 4.49 1pk8G1 LYS 179 HB2 -0.12 -0.06 0.17 -0.04 1.87 1.82 1pk8G1 LYS 179 HB3 -0.26 0.11 0.09 -0.04 1.79 1.69 1pk8G1 LYS 179 HG2 -0.65 0.12 0.04 -0.04 1.46 0.93 1pk8G1 LYS 179 HG3 -0.23 -0.12 -0.17 -0.04 1.46 0.90 1pk8G1 LYS 179 HD2 -0.31 -0.01 0.07 -0.04 1.69 1.41 1pk8G1 LYS 179 HD3 -0.20 -0.06 0.03 -0.04 1.68 1.41 1pk8G1 LYS 179 HE2 -0.40 0.02 0.02 -0.04 2.99 2.60 1pk8G1 LYS 179 HE3 -1.53 0.08 0.07 -0.04 2.99 1.57 1pk8G1 PRO 180 HA 0.07 0.01 0.42 -0.51 4.44 4.43 1pk8G1 PRO 180 HB2 0.07 0.06 -0.07 -0.04 2.28 2.30 1pk8G1 PRO 180 HB3 0.04 0.01 0.05 -0.04 2.02 2.07 1pk8G1 PRO 180 HG2 0.08 0.02 -0.06 -0.04 2.03 2.03 1pk8G1 PRO 180 HG3 0.05 -0.02 -0.11 -0.04 2.03 1.91 1pk8G1 PRO 180 HD2 0.40 0.14 0.06 -0.04 3.68 4.24 1pk8G1 PRO 180 HD3 0.13 0.12 -0.31 -0.04 3.65 3.55 1pk8G1 ASP 181 H 0.08 0.78 0.46 -0.55 8.40 9.17 1pk8G1 ASP 181 HA 0.13 0.17 0.78 -0.75 4.63 4.95 1pk8G1 ASP 181 HB2 0.08 0.01 0.12 -0.04 2.71 2.87 1pk8G1 ASP 181 HB3 0.10 0.01 0.16 -0.04 2.70 2.92 1pk8G1 PHE 182 H 0.11 0.15 0.17 -0.55 8.34 8.22 1pk8G1 PHE 182 HA -0.04 0.32 0.59 -0.75 4.62 4.74 1pk8G1 PHE 182 HB2 -0.05 0.06 -0.43 -0.04 3.15 2.69 1pk8G1 PHE 182 HB3 -0.09 -0.13 -0.12 -0.04 3.06 2.68 1pk8G1 PHE 182 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 1pk8G1 PHE 182 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.12 1pk8G1 PHE 182 HZ -0.02 -0.03 -0.22 -0.04 7.32 7.01 1pk8G1 VAL 183 H -0.58 0.57 0.31 -0.55 8.24 7.98 1pk8G1 VAL 183 HA -0.04 0.29 1.13 -0.75 4.13 4.76 1pk8G1 VAL 183 HB -0.16 -0.04 -0.02 -0.04 2.12 1.85 1pk8G1 VAL 183 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 1pk8G1 VAL 183 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.59 1pk8G1 LEU 184 H -0.11 0.67 0.35 -0.55 8.37 8.74 1pk8G1 LEU 184 HA -0.06 0.23 0.95 -0.75 4.35 4.72 1pk8G1 LEU 184 HB2 -0.11 0.03 -0.05 -0.04 1.64 1.47 1pk8G1 LEU 184 HB3 -0.27 -0.04 0.14 -0.04 1.64 1.43 1pk8G1 LEU 184 HG -0.42 -0.08 -0.31 -0.04 1.64 0.79 1pk8G1 LEU 184 HD13 -0.15 0.07 -0.03 -0.04 0.93 0.77 1pk8G1 LEU 184 HD23 -0.84 -0.01 -0.12 -0.04 0.89 -0.12 1pk8G1 ILE 185 H -0.09 0.63 0.22 -0.55 8.25 8.46 1pk8G1 ILE 185 HA -0.18 0.09 1.07 -0.75 4.18 4.41 1pk8G1 ILE 185 HB -0.02 -0.05 0.12 -0.04 1.89 1.90 1pk8G1 ILE 185 HG12 -0.09 0.01 -0.23 -0.04 1.49 1.14 1pk8G1 ILE 185 HG13 -0.06 0.03 -0.22 -0.04 1.21 0.92 1pk8G1 ILE 185 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 1pk8G1 ILE 185 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1pk8G1 ARG 186 H -0.18 0.56 0.33 -0.55 8.46 8.62 1pk8G1 ARG 186 HA -0.08 0.40 0.84 -0.75 4.34 4.75 1pk8G1 ARG 186 HB2 -0.06 0.04 0.11 -0.04 1.90 1.94 1pk8G1 ARG 186 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 1pk8G1 ARG 186 HG2 -0.28 -0.04 -0.28 -0.04 1.67 1.03 1pk8G1 ARG 186 HG3 -0.16 -0.07 -0.10 -0.04 1.67 1.30 1pk8G1 ARG 186 HD2 -0.06 0.37 0.04 -0.04 3.22 3.53 1pk8G1 ARG 186 HD3 -0.08 -0.06 -0.09 -0.04 3.22 2.94 1pk8G1 GLN 187 H -0.11 0.12 0.06 -0.55 8.47 8.00 1pk8G1 GLN 187 HA -0.09 0.16 0.86 -0.75 4.36 4.53 1pk8G1 GLN 187 HB2 -0.12 0.00 -0.09 -0.04 2.15 1.90 1pk8G1 GLN 187 HB3 -0.02 0.01 -0.07 -0.04 2.02 1.90 1pk8G1 GLN 187 HG2 0.23 0.17 -0.04 -0.04 2.40 2.72 1pk8G1 GLN 187 HG3 0.05 -0.00 0.09 -0.04 2.39 2.48 1pk8G1 GLN 187 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 1pk8G1 GLN 187 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 1pk8G1 HIS 188 H -0.06 0.11 0.12 -0.55 8.41 8.04 1pk8G1 HIS 188 HA 0.08 0.02 0.41 -0.75 4.63 4.39 1pk8G1 HIS 188 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 1pk8G1 HIS 188 HB3 0.02 0.10 0.00 -0.04 3.20 3.28 1pk8G1 HIS 188 HD2 -0.13 -0.02 0.03 -0.04 6.97 6.81 1pk8G1 HIS 188 HE1 -0.12 -0.02 -0.08 -0.04 7.75 7.48 1pk8G1 ALA 189 H 0.28 0.14 0.16 -0.55 8.40 8.43 1pk8G1 ALA 189 HA -0.27 0.11 0.48 -0.75 4.34 3.91 1pk8G1 ALA 189 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 1pk8G1 PHE 190 H 0.41 0.11 -0.06 -0.55 8.34 8.24 1pk8G1 PHE 190 HA 0.05 0.32 0.98 -0.75 4.62 5.22 1pk8G1 PHE 190 HB2 -0.05 -0.06 -0.17 -0.04 3.15 2.84 1pk8G1 PHE 190 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 1pk8G1 PHE 190 HD2 -0.28 0.04 0.12 -0.04 7.28 7.13 1pk8G1 PHE 190 HE2 -0.09 -0.03 0.03 -0.04 7.38 7.25 1pk8G1 PHE 190 HZ -0.07 0.01 -0.01 -0.04 7.32 7.20 1pk8G1 SER 191 H -0.69 0.36 0.10 -0.55 8.46 7.69 1pk8G1 SER 191 HA -0.34 0.18 0.54 -0.75 4.49 4.12 1pk8G1 SER 191 HB2 0.07 0.07 -0.05 -0.04 3.95 4.01 1pk8G1 SER 191 HB3 -0.07 0.02 0.01 -0.04 3.93 3.85 1pk8G1 MET 192 H -0.36 0.56 0.33 -0.55 8.47 8.46 1pk8G1 MET 192 HA -0.35 0.14 0.71 -0.75 4.52 4.26 1pk8G1 MET 192 HB2 -0.19 0.01 0.12 -0.04 2.15 2.06 1pk8G1 MET 192 HB3 -0.14 0.05 0.22 -0.04 2.03 2.11 1pk8G1 MET 192 HG2 -0.15 0.03 0.05 -0.04 2.63 2.52 1pk8G1 MET 192 HG3 -0.26 0.13 0.17 -0.04 2.56 2.56 1pk8G1 MET 192 HE3 -0.00 0.02 0.07 -0.04 2.10 2.15 1pk8G1 ALA 193 H -0.19 -0.03 -0.52 -0.55 8.40 7.12 1pk8G1 ALA 193 HA -0.08 0.13 0.65 -0.75 4.34 4.28 1pk8G1 ALA 193 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 1pk8G1 ARG 194 H -0.04 0.11 0.12 -0.55 8.46 8.10 1pk8G1 ARG 194 HA -0.05 0.02 0.38 -0.75 4.34 3.93 1pk8G1 ARG 194 HB2 -0.02 -0.02 0.16 -0.04 1.90 1.97 1pk8G1 ARG 194 HB3 -0.02 0.04 -0.04 -0.04 1.80 1.74 1pk8G1 ARG 194 HG2 -0.02 -0.00 0.08 -0.04 1.67 1.69 1pk8G1 ARG 194 HG3 -0.03 0.02 0.09 -0.04 1.67 1.71 1pk8G1 ARG 194 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 1pk8G1 ARG 194 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1pk8G1 ASN 195 H -0.06 0.11 0.21 -0.55 8.53 8.24 1pk8G1 ASN 195 HA -0.11 -0.00 0.38 -0.75 4.76 4.29 1pk8G1 ASN 195 HB2 0.01 0.21 -0.13 -0.04 2.88 2.92 1pk8G1 ASN 195 HB3 0.02 -0.01 0.24 -0.04 2.79 3.00 1pk8G1 ASN 195 HD21 0.02 0.01 0.00 -0.04 7.03 7.01 1pk8G1 ASN 195 HD22 0.04 0.02 0.01 -0.04 7.74 7.76 1pk8G1 GLY 196 H -0.13 0.35 -0.11 -0.55 8.43 7.99 1pk8G1 GLY 196 HA2 -0.06 0.19 0.80 -0.51 4.01 4.44 1pk8G1 GLY 196 HA3 -0.07 -0.02 0.24 -0.51 4.01 3.65 1pk8G1 ASP 197 H -0.28 0.06 -0.10 -0.55 8.40 7.53 1pk8G1 ASP 197 HA 0.24 0.10 0.92 -0.75 4.63 5.13 1pk8G1 ASP 197 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 1pk8G1 ASP 197 HB3 -0.07 0.01 0.25 -0.04 2.70 2.85 1pk8G1 TYR 198 H 0.00 0.77 0.34 -0.55 8.29 8.85 1pk8G1 TYR 198 HA -0.10 0.17 0.86 -0.75 4.56 4.74 1pk8G1 TYR 198 HB2 -0.77 0.19 0.14 -0.04 3.06 2.58 1pk8G1 TYR 198 HB3 -0.73 -0.08 0.16 -0.04 2.98 2.28 1pk8G1 TYR 198 HD2 -0.06 0.12 -0.13 -0.04 7.15 7.04 1pk8G1 TYR 198 HE2 0.10 0.04 -0.15 -0.04 6.85 6.80 1pk8G1 ARG 199 H -0.05 0.14 -0.06 -0.55 8.46 7.94 1pk8G1 ARG 199 HA -0.05 0.09 0.41 -0.75 4.34 4.03 1pk8G1 ARG 199 HB2 -0.19 0.00 0.09 -0.04 1.90 1.77 1pk8G1 ARG 199 HB3 -0.14 0.04 -0.01 -0.04 1.80 1.64 1pk8G1 ARG 199 HG2 -0.32 0.05 0.04 -0.04 1.67 1.39 1pk8G1 ARG 199 HG3 -0.19 0.01 0.00 -0.04 1.67 1.46 1pk8G1 ARG 199 HD2 -1.13 0.08 0.03 -0.04 3.22 2.17 1pk8G1 ARG 199 HD3 -1.19 -0.03 0.05 -0.04 3.22 2.02 1pk8G1 SER 200 H -0.03 0.18 -0.24 -0.55 8.46 7.82 1pk8G1 SER 200 HA -0.00 0.08 0.40 -0.75 4.49 4.21 1pk8G1 SER 200 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 1pk8G1 SER 200 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 1pk8G1 LEU 201 H 0.03 0.30 -0.39 -0.55 8.37 7.76 1pk8G1 LEU 201 HA 0.06 0.08 0.47 -0.75 4.35 4.20 1pk8G1 LEU 201 HB2 0.09 0.19 0.09 -0.04 1.64 1.97 1pk8G1 LEU 201 HB3 0.19 -0.01 -0.04 -0.04 1.64 1.74 1pk8G1 LEU 201 HG 0.14 -0.08 0.01 -0.04 1.64 1.67 1pk8G1 LEU 201 HD13 0.28 0.04 -0.03 -0.04 0.93 1.18 1pk8G1 LEU 201 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1pk8G1 VAL 202 H 0.03 0.30 -0.19 -0.55 8.24 7.82 1pk8G1 VAL 202 HA 0.09 0.07 0.41 -0.75 4.13 3.94 1pk8G1 VAL 202 HB 0.09 0.14 0.15 -0.04 2.12 2.45 1pk8G1 VAL 202 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 1pk8G1 VAL 202 HG23 0.06 0.03 -0.04 -0.04 0.95 0.95 1pk8G1 ILE 203 H 0.05 0.50 -0.10 -0.55 8.25 8.15 1pk8G1 ILE 203 HA -0.00 0.04 0.38 -0.75 4.18 3.84 1pk8G1 ILE 203 HB 0.01 0.08 0.14 -0.04 1.89 2.08 1pk8G1 ILE 203 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1pk8G1 ILE 203 HG13 0.12 0.19 0.07 -0.04 1.21 1.55 1pk8G1 ILE 203 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1pk8G1 ILE 203 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1pk8G1 GLY 204 H 0.01 0.49 -0.27 -0.55 8.43 8.12 1pk8G1 GLY 204 HA2 -0.03 -0.00 0.30 -0.51 4.01 3.76 1pk8G1 GLY 204 HA3 -0.02 0.08 0.22 -0.51 4.01 3.77 1pk8G1 LEU 205 H 0.02 0.50 -0.30 -0.55 8.37 8.04 1pk8G1 LEU 205 HA -0.09 0.05 0.38 -0.75 4.35 3.93 1pk8G1 LEU 205 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 1pk8G1 LEU 205 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.51 1pk8G1 LEU 205 HG 0.05 0.16 -0.00 -0.04 1.64 1.81 1pk8G1 LEU 205 HD13 0.07 -0.04 -0.13 -0.04 0.93 0.79 1pk8G1 LEU 205 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 1pk8G1 GLN 206 H -0.01 0.42 -0.31 -0.55 8.47 8.03 1pk8G1 GLN 206 HA -0.07 0.07 0.46 -0.75 4.36 4.07 1pk8G1 GLN 206 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1pk8G1 GLN 206 HB3 -0.02 0.14 0.15 -0.04 2.02 2.25 1pk8G1 GLN 206 HG2 -0.07 -0.05 -0.05 -0.04 2.40 2.19 1pk8G1 GLN 206 HG3 -0.06 0.04 -0.14 -0.04 2.39 2.18 1pk8G1 GLN 206 HE21 0.00 -0.10 -0.00 -0.04 6.97 6.83 1pk8G1 GLN 206 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.59 1pk8G1 TYR 207 H 0.10 0.60 -0.05 -0.55 8.29 8.39 1pk8G1 TYR 207 HA -0.07 -0.01 0.35 -0.75 4.56 4.08 1pk8G1 TYR 207 HB2 -0.06 0.05 0.03 -0.04 3.06 3.04 1pk8G1 TYR 207 HB3 -0.07 0.11 0.03 -0.04 2.98 3.00 1pk8G1 TYR 207 HD2 -0.04 0.02 -0.25 -0.04 7.15 6.84 1pk8G1 TYR 207 HE2 -0.01 -0.09 -0.20 -0.04 6.85 6.50 1pk8G1 ALA 208 H -0.04 0.29 -0.57 -0.55 8.40 7.53 1pk8G1 ALA 208 HA -0.07 0.11 0.55 -0.75 4.34 4.17 1pk8G1 ALA 208 HB3 -0.64 -0.01 0.03 -0.04 1.41 0.75 1pk8G1 GLY 209 H -0.12 0.37 -0.53 -0.55 8.43 7.60 1pk8G1 GLY 209 HA2 -0.10 -0.02 0.30 -0.51 4.01 3.67 1pk8G1 GLY 209 HA3 -0.10 0.02 0.37 -0.51 4.01 3.79 1pk8G1 ILE 210 H -0.21 0.37 -0.12 -0.55 8.25 7.74 1pk8G1 ILE 210 HA -0.15 0.22 0.52 -0.75 4.18 4.01 1pk8G1 ILE 210 HB -0.18 -0.13 -0.01 -0.04 1.89 1.52 1pk8G1 ILE 210 HG12 -0.37 0.17 -0.11 -0.04 1.49 1.14 1pk8G1 ILE 210 HG13 -0.52 -0.02 -0.16 -0.04 1.21 0.47 1pk8G1 ILE 210 HG23 -0.13 0.04 -0.37 -0.04 0.93 0.44 1pk8G1 ILE 210 HD13 -0.26 -0.06 -0.08 -0.04 0.88 0.44 1pk8G1 PRO 211 HA -0.23 -0.05 0.49 -0.51 4.44 4.14 1pk8G1 PRO 211 HB2 -0.50 -0.02 0.06 -0.04 2.28 1.78 1pk8G1 PRO 211 HB3 -0.09 0.00 0.14 -0.04 2.02 2.02 1pk8G1 PRO 211 HG2 0.07 0.09 0.18 -0.04 2.03 2.33 1pk8G1 PRO 211 HG3 -0.04 0.04 0.15 -0.04 2.03 2.14 1pk8G1 PRO 211 HD2 -0.10 0.30 0.23 -0.04 3.68 4.07 1pk8G1 PRO 211 HD3 -0.07 0.26 0.38 -0.04 3.65 4.17 1pk8G1 SER 212 H -0.33 0.12 0.23 -0.55 8.46 7.94 1pk8G1 SER 212 HA -0.76 0.25 0.85 -0.75 4.49 4.07 1pk8G1 SER 212 HB2 -0.23 0.07 -0.21 -0.04 3.95 3.55 1pk8G1 SER 212 HB3 -0.15 -0.24 -0.00 -0.04 3.93 3.49 1pk8G1 VAL 213 H -0.08 0.45 0.24 -0.55 8.24 8.31 1pk8G1 VAL 213 HA 0.03 -0.05 0.71 -0.75 4.13 4.06 1pk8G1 VAL 213 HB 0.16 0.04 0.16 -0.04 2.12 2.44 1pk8G1 VAL 213 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.78 1pk8G1 VAL 213 HG23 0.22 0.01 -0.12 -0.04 0.95 1.02 1pk8G1 ASN 214 H -0.04 0.04 0.17 -0.55 8.53 8.15 1pk8G1 ASN 214 HA 0.01 0.07 0.42 -0.75 4.76 4.51 1pk8G1 ASN 214 HB2 -0.06 -0.00 0.12 -0.04 2.88 2.90 1pk8G1 ASN 214 HB3 0.00 0.06 0.22 -0.04 2.79 3.03 1pk8G1 ASN 214 HD21 -0.09 0.71 0.17 -0.04 7.03 7.78 1pk8G1 ASN 214 HD22 -0.20 -0.08 0.15 -0.04 7.74 7.58 1pk8G1 SER 215 H 0.04 0.19 0.18 -0.55 8.46 8.32 1pk8G1 SER 215 HA -0.01 0.21 0.41 -0.75 4.49 4.34 1pk8G1 SER 215 HB2 0.07 -0.01 0.16 -0.04 3.95 4.12 1pk8G1 SER 215 HB3 0.06 0.19 0.21 -0.04 3.93 4.35 1pk8G1 LEU 216 H -0.02 0.26 0.18 -0.55 8.37 8.25 1pk8G1 LEU 216 HA 0.04 0.06 0.36 -0.75 4.35 4.06 1pk8G1 LEU 216 HB2 -0.00 0.01 0.09 -0.04 1.64 1.69 1pk8G1 LEU 216 HB3 0.02 0.03 -0.00 -0.04 1.64 1.64 1pk8G1 LEU 216 HG -0.08 0.03 0.02 -0.04 1.64 1.58 1pk8G1 LEU 216 HD13 -0.06 0.05 -0.18 -0.04 0.93 0.70 1pk8G1 LEU 216 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1pk8G1 HIS 217 H 0.13 0.13 -0.16 -0.55 8.41 7.96 1pk8G1 HIS 217 HA 0.00 0.06 0.35 -0.75 4.63 4.29 1pk8G1 HIS 217 HB2 -0.00 0.04 0.08 -0.04 3.26 3.34 1pk8G1 HIS 217 HB3 0.05 0.03 0.06 -0.04 3.20 3.29 1pk8G1 HIS 217 HD2 0.14 0.31 -0.14 -0.04 6.97 7.24 1pk8G1 HIS 217 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.73 1pk8G1 SER 218 H 0.14 0.10 -0.33 -0.55 8.46 7.82 1pk8G1 SER 218 HA 0.05 0.06 0.41 -0.75 4.49 4.25 1pk8G1 SER 218 HB2 0.30 -0.00 -0.02 -0.04 3.95 4.18 1pk8G1 SER 218 HB3 0.21 0.16 0.08 -0.04 3.93 4.34 1pk8G1 VAL 219 H 0.06 0.61 -0.16 -0.55 8.24 8.21 1pk8G1 VAL 219 HA 0.08 -0.04 0.34 -0.75 4.13 3.75 1pk8G1 VAL 219 HB 0.08 0.09 0.11 -0.04 2.12 2.35 1pk8G1 VAL 219 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.89 1pk8G1 VAL 219 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 1pk8G1 TYR 220 H 0.13 0.74 -0.19 -0.55 8.29 8.41 1pk8G1 TYR 220 HA -0.04 -0.02 0.40 -0.75 4.56 4.14 1pk8G1 TYR 220 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.98 1pk8G1 TYR 220 HB3 -0.12 0.14 0.13 -0.04 2.98 3.09 1pk8G1 TYR 220 HD2 -0.14 0.02 -0.13 -0.04 7.15 6.86 1pk8G1 TYR 220 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.59 1pk8G1 ASN 221 H -0.10 0.56 -0.10 -0.55 8.53 8.34 1pk8G1 ASN 221 HA -0.18 0.04 0.43 -0.75 4.76 4.29 1pk8G1 ASN 221 HB2 -0.98 0.12 0.11 -0.04 2.88 2.09 1pk8G1 ASN 221 HB3 -1.37 -0.06 0.05 -0.04 2.79 1.37 1pk8G1 ASN 221 HD21 -0.27 -0.06 -0.00 -0.04 7.03 6.65 1pk8G1 ASN 221 HD22 -0.61 0.50 0.14 -0.04 7.74 7.74 1pk8G1 PHE 222 H 0.19 0.34 -0.76 -0.55 8.34 7.56 1pk8G1 PHE 222 HA 0.25 0.07 0.59 -0.75 4.62 4.77 1pk8G1 PHE 222 HB2 0.12 0.25 0.14 -0.04 3.15 3.62 1pk8G1 PHE 222 HB3 0.20 -0.11 0.04 -0.04 3.06 3.15 1pk8G1 PHE 222 HD2 0.28 0.06 -0.01 -0.04 7.28 7.58 1pk8G1 PHE 222 HE2 0.22 0.03 -0.02 -0.04 7.38 7.57 1pk8G1 PHE 222 HZ 0.14 0.04 -0.33 -0.04 7.32 7.13 1pk8G1 CYS 223 H -0.06 0.47 -0.42 -0.55 8.50 7.95 1pk8G1 CYS 223 HA -0.01 0.07 0.52 -0.75 4.58 4.40 1pk8G1 CYS 223 HB2 -0.42 0.23 0.13 -0.04 2.97 2.86 1pk8G1 CYS 223 HB3 -0.43 -0.10 0.15 -0.04 2.97 2.56 1pk8G1 ASP 224 H 0.05 0.26 -0.70 -0.55 8.40 7.46 1pk8G1 ASP 224 HA 0.11 0.12 0.61 -0.75 4.63 4.72 1pk8G1 ASP 224 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 1pk8G1 ASP 224 HB3 0.06 -0.10 0.02 -0.04 2.70 2.65 1pk8G1 LYS 225 H 0.85 0.20 0.04 -0.55 8.42 8.95 1pk8G1 LYS 225 HA 0.23 0.07 0.41 -0.75 4.32 4.27 1pk8G1 LYS 225 HB2 0.25 0.12 0.14 -0.04 1.87 2.34 1pk8G1 LYS 225 HB3 0.16 0.01 0.04 -0.04 1.79 1.96 1pk8G1 LYS 225 HG2 0.20 0.01 0.09 -0.04 1.46 1.73 1pk8G1 LYS 225 HG3 -0.03 -0.03 0.11 -0.04 1.46 1.47 1pk8G1 LYS 225 HD2 -0.05 0.07 0.08 -0.04 1.69 1.75 1pk8G1 LYS 225 HD3 0.07 -0.02 0.04 -0.04 1.68 1.74 1pk8G1 LYS 225 HE2 0.12 -0.04 0.04 -0.04 2.99 3.06 1pk8G1 LYS 225 HE3 -0.26 0.05 0.05 -0.04 2.99 2.78 1pk8G1 PRO 226 HA 0.10 0.07 0.45 -0.51 4.44 4.55 1pk8G1 PRO 226 HB2 -0.25 0.05 -0.10 -0.04 2.28 1.93 1pk8G1 PRO 226 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1pk8G1 PRO 226 HG2 -0.33 0.06 -0.08 -0.04 2.03 1.65 1pk8G1 PRO 226 HG3 0.15 0.09 -0.06 -0.04 2.03 2.18 1pk8G1 PRO 226 HD2 -0.03 0.06 -0.19 -0.04 3.68 3.47 1pk8G1 PRO 226 HD3 0.31 0.12 0.02 -0.04 3.65 4.05 1pk8G1 TRP 227 H 0.21 0.41 -0.37 -0.55 7.97 7.68 1pk8G1 TRP 227 HA -0.09 0.04 0.46 -0.75 4.62 4.28 1pk8G1 TRP 227 HB2 -0.09 -0.08 0.09 -0.04 3.23 3.10 1pk8G1 TRP 227 HB3 -0.04 0.23 0.16 -0.04 3.23 3.55 1pk8G1 TRP 227 HD1 -0.14 0.50 0.10 -0.04 7.22 7.64 1pk8G1 TRP 227 HE1 -0.17 -0.03 0.01 -0.04 10.20 9.97 1pk8G1 TRP 227 HE3 -0.10 -0.02 0.01 -0.04 7.59 7.44 1pk8G1 TRP 227 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.45 1pk8G1 TRP 227 HZ3 -0.05 -0.00 -0.00 -0.04 7.13 7.03 1pk8G1 TRP 227 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 1pk8G1 VAL 228 H 0.15 0.35 -0.06 -0.55 8.24 8.13 1pk8G1 VAL 228 HA -0.11 0.07 0.50 -0.75 4.13 3.83 1pk8G1 VAL 228 HB -0.05 0.11 0.23 -0.04 2.12 2.37 1pk8G1 VAL 228 HG13 -0.34 0.00 -0.03 -0.04 0.97 0.55 1pk8G1 VAL 228 HG23 -0.37 0.03 0.04 -0.04 0.95 0.61 1pk8G1 PHE 229 H 0.16 0.68 0.07 -0.55 8.34 8.69 1pk8G1 PHE 229 HA -0.05 -0.01 0.38 -0.75 4.62 4.18 1pk8G1 PHE 229 HB2 -0.00 0.08 0.10 -0.04 3.15 3.29 1pk8G1 PHE 229 HB3 -0.04 0.07 0.07 -0.04 3.06 3.11 1pk8G1 PHE 229 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.13 1pk8G1 PHE 229 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.31 1pk8G1 PHE 229 HZ -0.06 0.19 0.02 -0.04 7.32 7.42 1pk8G1 ALA 230 H -0.02 0.49 -0.45 -0.55 8.40 7.87 1pk8G1 ALA 230 HA -0.07 -0.02 0.39 -0.75 4.34 3.89 1pk8G1 ALA 230 HB3 -0.23 0.07 0.11 -0.04 1.41 1.33 1pk8G1 GLN 231 H -0.29 0.46 -0.43 -0.55 8.47 7.66 1pk8G1 GLN 231 HA -0.33 0.04 0.53 -0.75 4.36 3.85 1pk8G1 GLN 231 HB2 -0.39 0.12 0.13 -0.04 2.15 1.97 1pk8G1 GLN 231 HB3 -0.46 -0.08 0.09 -0.04 2.02 1.53 1pk8G1 GLN 231 HG2 -0.48 0.21 0.24 -0.04 2.40 2.33 1pk8G1 GLN 231 HG3 -1.24 -0.08 0.06 -0.04 2.39 1.09 1pk8G1 GLN 231 HE21 -1.09 -0.08 -0.01 -0.04 6.97 5.75 1pk8G1 GLN 231 HE22 -1.04 0.36 0.06 -0.04 7.69 7.02 1pk8G1 MET 232 H -0.27 0.38 -0.09 -0.55 8.47 7.95 1pk8G1 MET 232 HA -0.18 0.03 0.46 -0.75 4.52 4.07 1pk8G1 MET 232 HB2 -0.56 0.19 0.15 -0.04 2.15 1.88 1pk8G1 MET 232 HB3 -0.10 -0.05 -0.02 -0.04 2.03 1.82 1pk8G1 MET 232 HG2 -0.04 -0.01 -0.01 -0.04 2.63 2.53 1pk8G1 MET 232 HG3 -0.17 0.09 0.01 -0.04 2.56 2.45 1pk8G1 MET 232 HE3 -0.26 -0.01 -0.21 -0.04 2.10 1.58 1pk8G1 VAL 233 H -0.25 0.50 -0.16 -0.55 8.24 7.79 1pk8G1 VAL 233 HA -0.08 0.03 0.41 -0.75 4.13 3.73 1pk8G1 VAL 233 HB -0.09 0.15 0.16 -0.04 2.12 2.30 1pk8G1 VAL 233 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.83 1pk8G1 VAL 233 HG23 0.00 0.05 -0.02 -0.04 0.95 0.94 1pk8G1 ARG 234 H -0.15 0.42 -0.30 -0.55 8.46 7.88 1pk8G1 ARG 234 HA -0.08 0.00 0.41 -0.75 4.34 3.92 1pk8G1 ARG 234 HB2 -0.14 -0.00 0.14 -0.04 1.90 1.86 1pk8G1 ARG 234 HB3 -0.18 0.24 0.22 -0.04 1.80 2.04 1pk8G1 ARG 234 HG2 -0.14 0.01 -0.26 -0.04 1.67 1.24 1pk8G1 ARG 234 HG3 -0.10 -0.05 0.01 -0.04 1.67 1.49 1pk8G1 ARG 234 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1pk8G1 ARG 234 HD3 -0.12 -0.02 0.02 -0.04 3.22 3.07 1pk8G1 LEU 235 H -0.21 0.43 -0.18 -0.55 8.37 7.87 1pk8G1 LEU 235 HA -0.25 0.01 0.40 -0.75 4.35 3.75 1pk8G1 LEU 235 HB2 -0.53 0.09 0.18 -0.04 1.64 1.34 1pk8G1 LEU 235 HB3 -0.82 -0.05 -0.02 -0.04 1.64 0.71 1pk8G1 LEU 235 HG -0.27 0.24 0.04 -0.04 1.64 1.60 1pk8G1 LEU 235 HD13 -0.29 -0.02 -0.18 -0.04 0.93 0.41 1pk8G1 LEU 235 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.57 1pk8G1 HIS 236 H -0.03 0.74 -0.14 -0.55 8.41 8.44 1pk8G1 HIS 236 HA 0.06 -0.00 0.40 -0.75 4.63 4.34 1pk8G1 HIS 236 HB2 0.20 -0.03 0.12 -0.04 3.26 3.51 1pk8G1 HIS 236 HB3 -0.01 0.13 0.21 -0.04 3.20 3.48 1pk8G1 HIS 236 HD2 0.08 0.46 0.18 -0.04 6.97 7.65 1pk8G1 HIS 236 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.67 1pk8G1 LYS 237 H -0.00 0.57 -0.17 -0.55 8.42 8.26 1pk8G1 LYS 237 HA -0.10 -0.04 0.40 -0.75 4.32 3.82 1pk8G1 LYS 237 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1pk8G1 LYS 237 HB3 -0.05 0.13 0.15 -0.04 1.79 1.97 1pk8G1 LYS 237 HG2 -0.04 -0.00 -0.09 -0.04 1.46 1.29 1pk8G1 LYS 237 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.42 1pk8G1 LYS 237 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1pk8G1 LYS 237 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1pk8G1 LYS 237 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1pk8G1 LYS 237 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1pk8G1 LYS 238 H -0.12 0.40 -0.25 -0.55 8.42 7.90 1pk8G1 LYS 238 HA -0.08 0.03 0.51 -0.75 4.32 4.03 1pk8G1 LYS 238 HB2 -0.09 -0.04 0.09 -0.04 1.87 1.79 1pk8G1 LYS 238 HB3 -0.13 0.10 0.19 -0.04 1.79 1.91 1pk8G1 LYS 238 HG2 -0.08 0.02 -0.31 -0.04 1.46 1.06 1pk8G1 LYS 238 HG3 -0.06 -0.05 0.00 -0.04 1.46 1.31 1pk8G1 LYS 238 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 1pk8G1 LYS 238 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.49 1pk8G1 LYS 238 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1pk8G1 LYS 238 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1pk8G1 LEU 239 H -0.14 0.61 0.06 -0.55 8.37 8.36 1pk8G1 LEU 239 HA -0.05 0.08 0.62 -0.75 4.35 4.24 1pk8G1 LEU 239 HB2 -0.06 0.06 0.06 -0.04 1.64 1.65 1pk8G1 LEU 239 HB3 0.04 -0.10 -0.03 -0.04 1.64 1.51 1pk8G1 LEU 239 HG -0.15 0.03 0.02 -0.04 1.64 1.49 1pk8G1 LEU 239 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 1pk8G1 LEU 239 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1pk8G1 GLY 240 H -0.23 0.68 0.00 -0.55 8.43 8.34 1pk8G1 GLY 240 HA2 -0.26 0.06 0.38 -0.51 4.01 3.68 1pk8G1 GLY 240 HA3 -0.08 0.10 0.64 -0.51 4.01 4.17 1pk8G1 THR 241 H -0.04 0.17 0.13 -0.55 8.28 7.99 1pk8G1 THR 241 HA 0.18 0.19 0.17 -0.75 4.39 4.18 1pk8G1 THR 241 HB 0.07 -0.04 0.09 -0.04 4.32 4.40 1pk8G1 THR 241 HG23 0.06 0.01 -0.11 -0.04 1.22 1.13 1pk8G1 GLU 242 H 0.04 0.09 -0.18 -0.55 8.60 8.00 1pk8G1 GLU 242 HA 0.07 0.06 0.32 -0.75 4.29 3.99 1pk8G1 GLU 242 HB2 0.04 0.06 -0.04 -0.04 2.09 2.11 1pk8G1 GLU 242 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1pk8G1 GLU 242 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 1pk8G1 GLU 242 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1pk8G1 GLU 243 H 0.11 0.28 -0.66 -0.55 8.60 7.79 1pk8G1 GLU 243 HA 0.18 0.10 0.84 -0.75 4.29 4.67 1pk8G1 GLU 243 HB2 0.11 0.18 -0.11 -0.04 2.09 2.23 1pk8G1 GLU 243 HB3 0.16 -0.08 -0.05 -0.04 1.99 1.98 1pk8G1 GLU 243 HG2 0.05 -0.12 -0.18 -0.04 2.34 2.05 1pk8G1 GLU 243 HG3 0.04 0.10 0.01 -0.04 2.34 2.45 1pk8G1 PHE 244 H 0.22 0.67 -0.05 -0.55 8.34 8.63 1pk8G1 PHE 244 HA -0.01 0.11 0.68 -0.75 4.62 4.64 1pk8G1 PHE 244 HB2 0.05 0.00 -0.22 -0.04 3.15 2.94 1pk8G1 PHE 244 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 1pk8G1 PHE 244 HD2 0.06 0.00 -0.05 -0.04 7.28 7.25 1pk8G1 PHE 244 HE2 -0.09 0.06 0.00 -0.04 7.38 7.31 1pk8G1 PHE 244 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.05 1pk8G1 PRO 245 HA 0.00 0.07 0.58 -0.51 4.44 4.59 1pk8G1 PRO 245 HB2 -0.18 0.19 0.14 -0.04 2.28 2.38 1pk8G1 PRO 245 HB3 -0.02 0.12 0.09 -0.04 2.02 2.16 1pk8G1 PRO 245 HG2 -0.50 -0.15 -0.10 -0.04 2.03 1.24 1pk8G1 PRO 245 HG3 0.14 -0.02 -0.06 -0.04 2.03 2.06 1pk8G1 PRO 245 HD2 -0.39 0.06 -0.03 -0.04 3.68 3.28 1pk8G1 PRO 245 HD3 0.24 0.23 -0.28 -0.04 3.65 3.80 1pk8G1 LEU 246 H -0.02 0.48 0.17 -0.55 8.37 8.45 1pk8G1 LEU 246 HA -0.33 -0.02 0.51 -0.75 4.35 3.75 1pk8G1 LEU 246 HB2 -0.09 -0.01 0.05 -0.04 1.64 1.55 1pk8G1 LEU 246 HB3 -0.45 -0.02 0.09 -0.04 1.64 1.21 1pk8G1 LEU 246 HG -0.07 0.29 -0.08 -0.04 1.64 1.73 1pk8G1 LEU 246 HD13 -0.54 0.01 -0.06 -0.04 0.93 0.29 1pk8G1 LEU 246 HD23 -0.40 -0.00 -0.17 -0.04 0.89 0.27 1pk8G1 ILE 247 H -0.03 0.70 0.33 -0.55 8.25 8.71 1pk8G1 ILE 247 HA 0.09 0.00 0.38 -0.75 4.18 3.89 1pk8G1 ILE 247 HB 0.06 -0.00 -0.09 -0.04 1.89 1.81 1pk8G1 ILE 247 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.35 1pk8G1 ILE 247 HG13 -0.03 -0.04 0.01 -0.04 1.21 1.11 1pk8G1 ILE 247 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.90 1pk8G1 ILE 247 HD13 -0.06 0.03 -0.11 -0.04 0.88 0.71 1pk8G1 ASP 248 H 0.01 0.09 0.15 -0.55 8.40 8.10 1pk8G1 ASP 248 HA -0.01 0.14 0.65 -0.75 4.63 4.66 1pk8G1 ASP 248 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.82 1pk8G1 ASP 248 HB3 -0.02 -0.06 0.25 -0.04 2.70 2.83 1pk8G1 GLN 249 H 0.08 0.26 0.20 -0.55 8.47 8.47 1pk8G1 GLN 249 HA -0.07 0.23 0.91 -0.75 4.36 4.67 1pk8G1 GLN 249 HB2 -0.26 0.02 -0.07 -0.04 2.15 1.80 1pk8G1 GLN 249 HB3 -0.28 -0.03 0.00 -0.04 2.02 1.67 1pk8G1 GLN 249 HG2 -0.23 0.02 -0.08 -0.04 2.40 2.07 1pk8G1 GLN 249 HG3 -0.22 0.01 -0.12 -0.04 2.39 2.02 1pk8G1 GLN 249 HE21 -0.57 0.02 -0.04 -0.04 6.97 6.34 1pk8G1 GLN 249 HE22 -0.32 -0.01 -0.10 -0.04 7.69 7.22 1pk8G1 THR 250 H -0.09 0.59 0.41 -0.55 8.28 8.64 1pk8G1 THR 250 HA -0.10 0.17 0.97 -0.75 4.39 4.68 1pk8G1 THR 250 HB -0.13 -0.03 0.17 -0.04 4.32 4.29 1pk8G1 THR 250 HG23 -0.58 -0.01 -0.15 -0.04 1.22 0.45 1pk8G1 PHE 251 H -0.05 0.20 0.17 -0.55 8.34 8.10 1pk8G1 PHE 251 HA -0.17 0.21 1.08 -0.75 4.62 4.98 1pk8G1 PHE 251 HB2 -0.10 -0.00 -0.04 -0.04 3.15 2.97 1pk8G1 PHE 251 HB3 -0.09 -0.00 0.12 -0.04 3.06 3.05 1pk8G1 PHE 251 HD2 -0.06 -0.01 -0.13 -0.04 7.28 7.04 1pk8G1 PHE 251 HE2 -0.26 -0.03 -0.11 -0.04 7.38 6.94 1pk8G1 PHE 251 HZ -0.10 0.00 -0.07 -0.04 7.32 7.11 1pk8G1 TYR 252 H -0.51 0.76 0.34 -0.55 8.29 8.33 1pk8G1 TYR 252 HA -0.21 0.19 0.92 -0.75 4.56 4.70 1pk8G1 TYR 252 HB2 -0.17 -0.03 0.09 -0.04 3.06 2.91 1pk8G1 TYR 252 HB3 -0.12 0.08 -0.02 -0.04 2.98 2.88 1pk8G1 TYR 252 HD2 -0.03 0.03 -0.29 -0.04 7.15 6.82 1pk8G1 TYR 252 HE2 0.10 0.02 -0.12 -0.04 6.85 6.81 1pk8G1 PRO 253 HA -0.08 0.04 0.42 -0.51 4.44 4.31 1pk8G1 PRO 253 HB2 0.04 -0.01 0.02 -0.04 2.28 2.30 1pk8G1 PRO 253 HB3 0.15 0.04 0.07 -0.04 2.02 2.24 1pk8G1 PRO 253 HG2 0.11 0.05 0.07 -0.04 2.03 2.21 1pk8G1 PRO 253 HG3 0.31 0.05 0.04 -0.04 2.03 2.38 1pk8G1 PRO 253 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1pk8G1 PRO 253 HD3 -0.03 0.30 0.24 -0.04 3.65 4.11 1pk8G1 ASN 254 H -0.03 0.18 -0.14 -0.55 8.53 8.00 1pk8G1 ASN 254 HA 0.01 0.39 0.47 -0.75 4.76 4.88 1pk8G1 ASN 254 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.82 1pk8G1 ASN 254 HB3 0.00 0.17 -0.15 -0.04 2.79 2.77 1pk8G1 ASN 254 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.89 1pk8G1 ASN 254 HD22 -0.00 0.10 -0.16 -0.04 7.74 7.64 1pk8G1 HIS 255 H 0.09 0.26 0.06 -0.55 8.41 8.27 1pk8G1 HIS 255 HA -0.16 0.07 0.32 -0.75 4.63 4.11 1pk8G1 HIS 255 HB2 -0.13 0.21 0.12 -0.04 3.26 3.42 1pk8G1 HIS 255 HB3 -0.09 -0.01 -0.00 -0.04 3.20 3.04 1pk8G1 HIS 255 HD2 -0.07 0.03 -0.26 -0.04 6.97 6.62 1pk8G1 HIS 255 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 1pk8G1 LYS 256 H -0.59 0.06 -0.36 -0.55 8.42 6.97 1pk8G1 LYS 256 HA -0.25 0.12 0.30 -0.75 4.32 3.73 1pk8G1 LYS 256 HB2 -0.20 -0.02 -0.04 -0.04 1.87 1.56 1pk8G1 LYS 256 HB3 -0.14 0.04 -0.00 -0.04 1.79 1.65 1pk8G1 LYS 256 HG2 -0.34 0.04 -0.00 -0.04 1.46 1.12 1pk8G1 LYS 256 HG3 -0.66 -0.06 -0.00 -0.04 1.46 0.70 1pk8G1 LYS 256 HD2 -0.12 -0.00 -0.03 -0.04 1.69 1.50 1pk8G1 LYS 256 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 1pk8G1 LYS 256 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1pk8G1 LYS 256 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1pk8G1 GLU 257 H -0.08 0.29 -0.38 -0.55 8.60 7.88 1pk8G1 GLU 257 HA 0.03 0.16 0.68 -0.75 4.29 4.42 1pk8G1 GLU 257 HB2 0.18 0.04 0.08 -0.04 2.09 2.35 1pk8G1 GLU 257 HB3 0.26 0.01 0.12 -0.04 1.99 2.33 1pk8G1 GLU 257 HG2 0.01 -0.08 -0.10 -0.04 2.34 2.14 1pk8G1 GLU 257 HG3 0.07 0.00 0.06 -0.04 2.34 2.42 1pk8G1 MET 258 H -0.19 0.44 -0.30 -0.55 8.47 7.89 1pk8G1 MET 258 HA -0.55 0.04 0.52 -0.75 4.52 3.79 1pk8G1 MET 258 HB2 -0.31 0.17 0.22 -0.04 2.15 2.19 1pk8G1 MET 258 HB3 -0.61 -0.05 -0.02 -0.04 2.03 1.32 1pk8G1 MET 258 HG2 -1.86 0.00 -0.13 -0.04 2.63 0.60 1pk8G1 MET 258 HG3 -0.55 -0.00 -0.05 -0.04 2.56 1.92 1pk8G1 MET 258 HE3 -0.54 -0.00 -0.17 -0.04 2.10 1.35 1pk8G1 LEU 259 H 0.13 0.27 0.14 -0.55 8.37 8.37 1pk8G1 LEU 259 HA 0.10 0.18 0.75 -0.75 4.35 4.63 1pk8G1 LEU 259 HB2 0.09 -0.03 0.10 -0.04 1.64 1.77 1pk8G1 LEU 259 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 1pk8G1 LEU 259 HG 0.06 0.10 -0.19 -0.04 1.64 1.56 1pk8G1 LEU 259 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1pk8G1 LEU 259 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 1pk8G1 SER 260 H 0.13 0.23 0.15 -0.55 8.46 8.42 1pk8G1 SER 260 HA -0.17 0.07 0.37 -0.75 4.49 4.00 1pk8G1 SER 260 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1pk8G1 SER 260 HB3 0.06 0.14 -0.21 -0.04 3.93 3.88 1pk8G1 SER 261 H -0.30 0.19 0.11 -0.55 8.46 7.92 1pk8G1 SER 261 HA -0.32 0.20 0.82 -0.75 4.49 4.44 1pk8G1 SER 261 HB2 -0.96 -0.03 -0.18 -0.04 3.95 2.75 1pk8G1 SER 261 HB3 -1.40 0.02 -0.11 -0.04 3.93 2.39 1pk8G1 THR 262 H -0.22 0.15 0.14 -0.55 8.28 7.80 1pk8G1 THR 262 HA -0.10 0.13 0.59 -0.75 4.39 4.25 1pk8G1 THR 262 HB -0.08 0.03 -0.04 -0.04 4.32 4.19 1pk8G1 THR 262 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1pk8G1 THR 263 H -0.31 0.10 0.03 -0.55 8.28 7.54 1pk8G1 THR 263 HA -0.10 0.20 0.76 -0.75 4.39 4.49 1pk8G1 THR 263 HB -0.06 0.07 0.07 -0.04 4.32 4.36 1pk8G1 THR 263 HG23 -0.06 -0.01 -0.21 -0.04 1.22 0.90 1pk8G1 TYR 264 H 0.03 0.31 0.18 -0.55 8.29 8.26 1pk8G1 TYR 264 HA -0.06 0.08 0.57 -0.75 4.56 4.39 1pk8G1 TYR 264 HB2 -0.06 -0.01 0.00 -0.04 3.06 2.94 1pk8G1 TYR 264 HB3 -0.08 0.13 -0.05 -0.04 2.98 2.94 1pk8G1 TYR 264 HD2 -0.07 0.12 -0.21 -0.04 7.15 6.94 1pk8G1 TYR 264 HE2 -0.10 0.05 -0.20 -0.04 6.85 6.56 1pk8G1 PRO 265 HA 0.17 0.19 0.49 -0.51 4.44 4.78 1pk8G1 PRO 265 HB2 -0.30 -0.02 -0.06 -0.04 2.28 1.86 1pk8G1 PRO 265 HB3 -0.22 -0.01 -0.11 -0.04 2.02 1.63 1pk8G1 PRO 265 HG2 -0.34 0.02 0.03 -0.04 2.03 1.71 1pk8G1 PRO 265 HG3 -0.13 0.03 0.04 -0.04 2.03 1.93 1pk8G1 PRO 265 HD2 0.10 0.06 0.24 -0.04 3.68 4.03 1pk8G1 PRO 265 HD3 0.01 0.19 0.46 -0.04 3.65 4.27 1pk8G1 VAL 266 H 0.04 0.51 0.37 -0.55 8.24 8.61 1pk8G1 VAL 266 HA 0.01 0.14 0.87 -0.75 4.13 4.39 1pk8G1 VAL 266 HB 0.02 0.01 -0.03 -0.04 2.12 2.08 1pk8G1 VAL 266 HG13 -0.27 -0.02 -0.20 -0.04 0.97 0.44 1pk8G1 VAL 266 HG23 0.16 -0.01 -0.10 -0.04 0.95 0.96 1pk8G1 VAL 267 H 0.03 0.77 0.27 -0.55 8.24 8.77 1pk8G1 VAL 267 HA -0.04 0.24 1.10 -0.75 4.13 4.67 1pk8G1 VAL 267 HB 0.09 0.02 0.05 -0.04 2.12 2.23 1pk8G1 VAL 267 HG13 0.29 0.00 -0.27 -0.04 0.97 0.95 1pk8G1 VAL 267 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.68 1pk8G1 VAL 268 H 0.08 0.63 0.33 -0.55 8.24 8.72 1pk8G1 VAL 268 HA 0.11 0.33 1.11 -0.75 4.13 4.92 1pk8G1 VAL 268 HB 0.04 -0.05 0.12 -0.04 2.12 2.20 1pk8G1 VAL 268 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 1pk8G1 VAL 268 HG23 0.11 -0.02 -0.14 -0.04 0.95 0.86 1pk8G1 LYS 269 H 0.08 0.59 0.28 -0.55 8.42 8.82 1pk8G1 LYS 269 HA 0.07 0.23 0.92 -0.75 4.32 4.79 1pk8G1 LYS 269 HB2 0.06 -0.06 0.12 -0.04 1.87 1.95 1pk8G1 LYS 269 HB3 0.05 0.06 -0.05 -0.04 1.79 1.81 1pk8G1 LYS 269 HG2 0.12 0.02 -0.23 -0.04 1.46 1.32 1pk8G1 LYS 269 HG3 0.09 -0.03 -0.41 -0.04 1.46 1.08 1pk8G1 LYS 269 HD2 0.02 -0.00 -0.10 -0.04 1.69 1.57 1pk8G1 LYS 269 HD3 0.06 0.01 -0.11 -0.04 1.68 1.60 1pk8G1 LYS 269 HE2 0.16 -0.02 -0.16 -0.04 2.99 2.93 1pk8G1 LYS 269 HE3 0.11 0.00 -0.17 -0.04 2.99 2.89 1pk8G1 MET 270 H 0.02 0.64 0.21 -0.55 8.47 8.80 1pk8G1 MET 270 HA 0.02 0.05 0.84 -0.75 4.52 4.68 1pk8G1 MET 270 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1pk8G1 MET 270 HB3 -0.05 0.00 0.01 -0.04 2.03 1.95 1pk8G1 MET 270 HG2 -0.03 -0.04 -0.07 -0.04 2.63 2.45 1pk8G1 MET 270 HG3 -0.00 0.08 -0.04 -0.04 2.56 2.56 1pk8G1 MET 270 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 1pk8G1 GLY 271 H -0.05 0.65 0.35 -0.55 8.43 8.84 1pk8G1 GLY 271 HA2 -0.61 -0.01 0.36 -0.51 4.01 3.24 1pk8G1 GLY 271 HA3 -0.21 -0.03 0.36 -0.51 4.01 3.62 1pk8G1 HIS 272 H -0.06 0.16 0.16 -0.55 8.41 8.12 1pk8G1 HIS 272 HA 0.01 0.13 0.86 -0.75 4.63 4.88 1pk8G1 HIS 272 HB2 0.25 -0.04 0.01 -0.04 3.26 3.45 1pk8G1 HIS 272 HB3 -0.04 -0.03 0.16 -0.04 3.20 3.24 1pk8G1 HIS 272 HD2 -0.12 -0.06 -0.48 -0.04 6.97 6.27 1pk8G1 HIS 272 HE1 0.27 0.21 -0.05 -0.04 7.75 8.14 1pk8G1 ALA 273 H -0.40 0.40 0.17 -0.55 8.40 8.02 1pk8G1 ALA 273 HA -0.57 0.01 0.70 -0.75 4.34 3.72 1pk8G1 ALA 273 HB3 -0.19 0.06 -0.10 -0.04 1.41 1.14 1pk8G1 HIS 274 H -0.24 0.15 0.18 -0.55 8.41 7.96 1pk8G1 HIS 274 HA -0.13 0.23 0.95 -0.75 4.63 4.92 1pk8G1 HIS 274 HB2 -0.13 0.04 0.02 -0.04 3.26 3.15 1pk8G1 HIS 274 HB3 -0.18 -0.04 0.15 -0.04 3.20 3.09 1pk8G1 HIS 274 HD2 -0.20 -0.01 -0.02 -0.04 6.97 6.70 1pk8G1 HIS 274 HE1 -0.28 0.01 -0.05 -0.04 7.75 7.39 1pk8G1 SER 275 H 0.10 0.19 0.15 -0.55 8.46 8.35 1pk8G1 SER 275 HA 0.03 0.07 0.34 -0.75 4.49 4.18 1pk8G1 SER 275 HB2 0.04 0.08 -0.12 -0.04 3.95 3.92 1pk8G1 SER 275 HB3 0.02 0.07 0.22 -0.04 3.93 4.20 1pk8G1 GLY 276 H -0.01 0.06 -0.29 -0.55 8.43 7.65 1pk8G1 GLY 276 HA2 -0.06 -0.01 0.21 -0.51 4.01 3.65 1pk8G1 GLY 276 HA3 -0.08 0.13 0.50 -0.51 4.01 4.06 1pk8G1 MET 277 H -0.03 0.51 -0.49 -0.55 8.47 7.91 1pk8G1 MET 277 HA -0.03 0.02 0.41 -0.75 4.52 4.17 1pk8G1 MET 277 HB2 -0.04 0.11 0.11 -0.04 2.15 2.29 1pk8G1 MET 277 HB3 -0.09 -0.15 0.07 -0.04 2.03 1.82 1pk8G1 MET 277 HG2 -0.07 0.02 -0.20 -0.04 2.63 2.34 1pk8G1 MET 277 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 1pk8G1 MET 277 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 1pk8G1 GLY 278 H -0.02 0.13 0.16 -0.55 8.43 8.15 1pk8G1 GLY 278 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1pk8G1 GLY 278 HA3 -0.03 0.13 0.40 -0.51 4.01 3.99 1pk8G1 LYS 279 H 0.04 0.34 -0.24 -0.55 8.42 8.00 1pk8G1 LYS 279 HA 0.13 0.42 1.17 -0.75 4.32 5.28 1pk8G1 LYS 279 HB2 0.09 0.03 0.03 -0.04 1.87 1.98 1pk8G1 LYS 279 HB3 0.27 -0.04 -0.09 -0.04 1.79 1.88 1pk8G1 LYS 279 HG2 0.07 0.00 -0.25 -0.04 1.46 1.24 1pk8G1 LYS 279 HG3 0.02 0.17 -0.50 -0.04 1.46 1.12 1pk8G1 LYS 279 HD2 0.03 -0.11 -0.14 -0.04 1.69 1.43 1pk8G1 LYS 279 HD3 0.11 -0.01 -0.14 -0.04 1.68 1.59 1pk8G1 LYS 279 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.84 1pk8G1 LYS 279 HE3 0.04 0.01 -0.12 -0.04 2.99 2.88 1pk8G1 VAL 280 H 0.16 0.58 0.33 -0.55 8.24 8.77 1pk8G1 VAL 280 HA 0.37 0.19 1.01 -0.75 4.13 4.95 1pk8G1 VAL 280 HB 0.08 0.02 0.04 -0.04 2.12 2.22 1pk8G1 VAL 280 HG13 0.08 0.01 -0.27 -0.04 0.97 0.75 1pk8G1 VAL 280 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1pk8G1 LYS 281 H 0.01 0.17 0.19 -0.55 8.42 8.25 1pk8G1 LYS 281 HA -0.39 0.22 0.85 -0.75 4.32 4.24 1pk8G1 LYS 281 HB2 -1.65 0.01 0.04 -0.04 1.87 0.23 1pk8G1 LYS 281 HB3 -0.52 -0.02 0.14 -0.04 1.79 1.36 1pk8G1 LYS 281 HG2 -0.57 -0.06 -0.22 -0.04 1.46 0.57 1pk8G1 LYS 281 HG3 -0.83 0.04 -0.05 -0.04 1.46 0.58 1pk8G1 LYS 281 HD2 -1.53 0.01 -0.05 -0.04 1.69 0.08 1pk8G1 LYS 281 HD3 -0.82 -0.01 -0.03 -0.04 1.68 0.78 1pk8G1 LYS 281 HE2 -2.20 -0.00 -0.09 -0.04 2.99 0.66 1pk8G1 LYS 281 HE3 -1.36 0.02 -0.06 -0.04 2.99 1.56 1pk8G1 VAL 282 H -0.10 0.80 0.36 -0.55 8.24 8.76 1pk8G1 VAL 282 HA -0.03 0.13 0.94 -0.75 4.13 4.41 1pk8G1 VAL 282 HB 0.22 -0.00 0.09 -0.04 2.12 2.39 1pk8G1 VAL 282 HG13 0.21 -0.04 -0.23 -0.04 0.97 0.88 1pk8G1 VAL 282 HG23 0.06 0.04 -0.25 -0.04 0.95 0.76 1pk8G1 ASP 283 H -0.09 0.19 0.12 -0.55 8.40 8.07 1pk8G1 ASP 283 HA -0.06 0.12 0.72 -0.75 4.63 4.66 1pk8G1 ASP 283 HB2 -0.12 -0.01 0.06 -0.04 2.71 2.60 1pk8G1 ASP 283 HB3 -0.12 0.05 0.09 -0.04 2.70 2.68 1pk8G1 ASN 284 H -0.22 0.13 -0.05 -0.55 8.53 7.85 1pk8G1 ASN 284 HA -1.32 0.22 0.44 -0.75 4.76 3.34 1pk8G1 ASN 284 HB2 -0.35 -0.07 0.15 -0.04 2.88 2.57 1pk8G1 ASN 284 HB3 -0.29 0.27 -0.12 -0.04 2.79 2.62 1pk8G1 ASN 284 HD21 -0.11 0.05 -0.06 -0.04 7.03 6.87 1pk8G1 ASN 284 HD22 -0.15 0.13 -0.21 -0.04 7.74 7.47 1pk8G1 GLN 285 H -0.52 0.26 0.13 -0.55 8.47 7.79 1pk8G1 GLN 285 HA 0.05 0.10 0.41 -0.75 4.36 4.16 1pk8G1 GLN 285 HB2 0.01 0.08 0.13 -0.04 2.15 2.34 1pk8G1 GLN 285 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.08 1pk8G1 GLN 285 HG2 0.11 0.04 -0.02 -0.04 2.40 2.48 1pk8G1 GLN 285 HG3 0.15 -0.01 -0.32 -0.04 2.39 2.16 1pk8G1 GLN 285 HE21 0.08 0.05 -0.02 -0.04 6.97 7.04 1pk8G1 GLN 285 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.71 1pk8G1 HIS 286 H 0.03 0.13 -0.05 -0.55 8.41 7.98 1pk8G1 HIS 286 HA -0.01 0.15 0.41 -0.75 4.63 4.42 1pk8G1 HIS 286 HB2 -0.06 -0.06 0.06 -0.04 3.26 3.16 1pk8G1 HIS 286 HB3 -0.04 0.07 -0.04 -0.04 3.20 3.15 1pk8G1 HIS 286 HD2 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1pk8G1 HIS 286 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 1pk8G1 ASP 287 H 0.01 0.04 -0.36 -0.55 8.40 7.55 1pk8G1 ASP 287 HA 0.01 0.10 0.45 -0.75 4.63 4.43 1pk8G1 ASP 287 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.72 1pk8G1 ASP 287 HB3 -0.01 0.03 0.05 -0.04 2.70 2.74 1pk8G1 PHE 288 H 0.15 0.30 -0.20 -0.55 8.34 8.04 1pk8G1 PHE 288 HA 0.03 0.01 0.36 -0.75 4.62 4.27 1pk8G1 PHE 288 HB2 0.19 -0.02 -0.04 -0.04 3.15 3.24 1pk8G1 PHE 288 HB3 0.08 0.17 0.11 -0.04 3.06 3.38 1pk8G1 PHE 288 HD2 0.08 0.09 -0.28 -0.04 7.28 7.13 1pk8G1 PHE 288 HE2 -0.03 -0.05 -0.41 -0.04 7.38 6.85 1pk8G1 PHE 288 HZ -0.09 0.03 -0.21 -0.04 7.32 7.01 1pk8G1 GLN 289 H 0.14 0.57 -0.08 -0.55 8.47 8.55 1pk8G1 GLN 289 HA -0.08 0.11 0.37 -0.75 4.36 4.02 1pk8G1 GLN 289 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 1pk8G1 GLN 289 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.03 1pk8G1 GLN 289 HG2 0.12 0.12 0.07 -0.04 2.40 2.67 1pk8G1 GLN 289 HG3 0.14 0.35 0.17 -0.04 2.39 3.01 1pk8G1 GLN 289 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 1pk8G1 GLN 289 HE22 0.07 0.13 0.03 -0.04 7.69 7.88 1pk8G1 ASP 290 H -0.03 0.25 -0.44 -0.55 8.40 7.64 1pk8G1 ASP 290 HA -0.07 0.07 0.50 -0.75 4.63 4.38 1pk8G1 ASP 290 HB2 -0.03 0.07 0.18 -0.04 2.71 2.89 1pk8G1 ASP 290 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.58 1pk8G1 ILE 291 H -0.10 0.55 -0.04 -0.55 8.25 8.11 1pk8G1 ILE 291 HA -0.09 0.02 0.42 -0.75 4.18 3.77 1pk8G1 ILE 291 HB -0.18 0.14 0.16 -0.04 1.89 1.97 1pk8G1 ILE 291 HG12 -0.04 0.09 0.08 -0.04 1.49 1.57 1pk8G1 ILE 291 HG13 -0.03 -0.04 -0.05 -0.04 1.21 1.05 1pk8G1 ILE 291 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 1pk8G1 ILE 291 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 1pk8G1 ALA 292 H -0.29 0.60 -0.22 -0.55 8.40 7.94 1pk8G1 ALA 292 HA -0.27 -0.02 0.41 -0.75 4.34 3.70 1pk8G1 ALA 292 HB3 -0.32 0.05 0.08 -0.04 1.41 1.18 1pk8G1 SER 293 H -0.14 0.40 -0.39 -0.55 8.46 7.78 1pk8G1 SER 293 HA -0.18 0.00 0.41 -0.75 4.49 3.97 1pk8G1 SER 293 HB2 -0.11 -0.08 0.11 -0.04 3.95 3.84 1pk8G1 SER 293 HB3 -0.09 0.18 0.22 -0.04 3.93 4.20 1pk8G1 VAL 294 H -0.12 0.32 -0.38 -0.55 8.24 7.50 1pk8G1 VAL 294 HA -0.10 0.05 0.53 -0.75 4.13 3.86 1pk8G1 VAL 294 HB -0.09 0.17 0.16 -0.04 2.12 2.32 1pk8G1 VAL 294 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.76 1pk8G1 VAL 294 HG23 -0.07 0.05 0.01 -0.04 0.95 0.90 1pk8G1 VAL 295 H -0.13 0.49 -0.12 -0.55 8.24 7.93 1pk8G1 VAL 295 HA -0.08 0.01 0.38 -0.75 4.13 3.68 1pk8G1 VAL 295 HB -0.07 0.21 0.18 -0.04 2.12 2.40 1pk8G1 VAL 295 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 1pk8G1 VAL 295 HG23 -0.11 0.06 -0.02 -0.04 0.95 0.83 1pk8G1 ALA 296 H -0.23 0.41 -0.35 -0.55 8.40 7.68 1pk8G1 ALA 296 HA -0.20 -0.09 0.40 -0.75 4.34 3.70 1pk8G1 ALA 296 HB3 -0.77 0.09 0.10 -0.04 1.41 0.79 1pk8G1 LEU 297 H -0.14 0.36 -0.43 -0.55 8.37 7.62 1pk8G1 LEU 297 HA -0.08 0.09 0.57 -0.75 4.35 4.17 1pk8G1 LEU 297 HB2 -0.08 0.12 0.11 -0.04 1.64 1.75 1pk8G1 LEU 297 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.60 1pk8G1 LEU 297 HG -0.11 0.13 0.09 -0.04 1.64 1.70 1pk8G1 LEU 297 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1pk8G1 LEU 297 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1pk8G1 THR 298 H -0.08 0.47 -0.18 -0.55 8.28 7.95 1pk8G1 THR 298 HA -0.06 0.08 0.62 -0.75 4.39 4.27 1pk8G1 THR 298 HB -0.09 -0.07 0.06 -0.04 4.32 4.18 1pk8G1 THR 298 HG23 -0.07 0.02 -0.01 -0.04 1.22 1.12 1pk8G1 LYS 299 H -0.05 0.27 -0.29 -0.55 8.42 7.80 1pk8G1 LYS 299 HA 0.00 0.01 0.35 -0.75 4.32 3.93 1pk8G1 LYS 299 HB2 -0.03 0.17 -0.17 -0.04 1.87 1.80 1pk8G1 LYS 299 HB3 -0.01 -0.09 0.24 -0.04 1.79 1.88 1pk8G1 LYS 299 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 1pk8G1 LYS 299 HG3 -0.03 0.07 -0.20 -0.04 1.46 1.26 1pk8G1 LYS 299 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 1pk8G1 LYS 299 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 1pk8G1 LYS 299 HE2 -0.03 0.08 -0.03 -0.04 2.99 2.97 1pk8G1 LYS 299 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.90 1pk8G1 THR 300 H -0.05 0.13 -0.19 -0.55 8.28 7.63 1pk8G1 THR 300 HA -0.06 0.18 0.82 -0.75 4.39 4.57 1pk8G1 THR 300 HB -0.15 0.15 -0.12 -0.04 4.32 4.16 1pk8G1 THR 300 HG23 -0.20 0.03 -0.08 -0.04 1.22 0.93 1pk8G1 TYR 301 H -0.52 0.03 0.20 -0.55 8.29 7.45 1pk8G1 TYR 301 HA -0.07 0.22 0.51 -0.75 4.56 4.47 1pk8G1 TYR 301 HB2 -0.24 0.05 0.13 -0.04 3.06 2.96 1pk8G1 TYR 301 HB3 0.02 0.11 0.19 -0.04 2.98 3.26 1pk8G1 TYR 301 HD2 0.13 0.06 -0.17 -0.04 7.15 7.14 1pk8G1 TYR 301 HE2 0.14 0.11 -0.09 -0.04 6.85 6.97 1pk8G1 ALA 302 H 0.00 0.60 0.30 -0.55 8.40 8.76 1pk8G1 ALA 302 HA 0.16 0.19 0.78 -0.75 4.34 4.72 1pk8G1 ALA 302 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 1pk8G1 THR 303 H 0.12 0.52 0.35 -0.55 8.28 8.72 1pk8G1 THR 303 HA 0.06 0.30 1.18 -0.75 4.39 5.17 1pk8G1 THR 303 HB -0.06 0.04 0.11 -0.04 4.32 4.37 1pk8G1 THR 303 HG23 0.13 -0.03 -0.12 -0.04 1.22 1.16 1pk8G1 ALA 304 H 0.05 0.51 0.41 -0.55 8.40 8.82 1pk8G1 ALA 304 HA 0.13 0.33 1.00 -0.75 4.34 5.04 1pk8G1 ALA 304 HB3 0.34 -0.02 -0.04 -0.04 1.41 1.64 1pk8G1 GLU 305 H 0.04 0.42 0.31 -0.55 8.60 8.82 1pk8G1 GLU 305 HA -0.04 0.28 0.82 -0.75 4.29 4.60 1pk8G1 GLU 305 HB2 -0.04 0.06 -0.05 -0.04 2.09 2.02 1pk8G1 GLU 305 HB3 -0.07 -0.04 -0.20 -0.04 1.99 1.64 1pk8G1 GLU 305 HG2 0.02 0.04 0.05 -0.04 2.34 2.42 1pk8G1 GLU 305 HG3 -0.00 0.12 -0.22 -0.04 2.34 2.20 1pk8G1 PRO 306 HA -0.05 0.10 0.53 -0.51 4.44 4.51 1pk8G1 PRO 306 HB2 -0.13 -0.02 -0.01 -0.04 2.28 2.08 1pk8G1 PRO 306 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 1pk8G1 PRO 306 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 1pk8G1 PRO 306 HG3 -0.08 -0.01 0.09 -0.04 2.03 1.98 1pk8G1 PRO 306 HD2 -0.06 0.03 0.20 -0.04 3.68 3.81 1pk8G1 PRO 306 HD3 -0.05 0.31 0.31 -0.04 3.65 4.17 1pk8G1 PHE 307 H 0.08 0.60 0.19 -0.55 8.34 8.66 1pk8G1 PHE 307 HA -0.11 0.04 0.42 -0.75 4.62 4.21 1pk8G1 PHE 307 HB2 -0.19 -0.08 -0.34 -0.04 3.15 2.50 1pk8G1 PHE 307 HB3 -0.12 0.09 -0.10 -0.04 3.06 2.89 1pk8G1 PHE 307 HD2 -0.26 -0.00 -0.19 -0.04 7.28 6.78 1pk8G1 PHE 307 HE2 -0.07 -0.03 -0.12 -0.04 7.38 7.12 1pk8G1 PHE 307 HZ 0.04 0.00 -0.05 -0.04 7.32 7.26 1pk8G1 ILE 308 H -0.66 0.16 0.07 -0.55 8.25 7.27 1pk8G1 ILE 308 HA -0.38 0.19 0.83 -0.75 4.18 4.07 1pk8G1 ILE 308 HB -0.29 -0.02 0.03 -0.04 1.89 1.56 1pk8G1 ILE 308 HG12 -0.29 0.10 -0.11 -0.04 1.49 1.15 1pk8G1 ILE 308 HG13 -0.37 -0.01 -0.09 -0.04 1.21 0.70 1pk8G1 ILE 308 HG23 -0.20 -0.01 -0.37 -0.04 0.93 0.32 1pk8G1 ILE 308 HD13 -0.67 0.02 -0.30 -0.04 0.88 -0.11 1pk8G1 ASP 309 H -0.21 0.21 0.03 -0.55 8.40 7.88 1pk8G1 ASP 309 HA -0.08 0.12 0.48 -0.75 4.63 4.40 1pk8G1 ASP 309 HB2 0.08 0.05 0.09 -0.04 2.71 2.89 1pk8G1 ASP 309 HB3 -0.02 -0.09 0.24 -0.04 2.70 2.78 1pk8G1 ALA 310 H -0.15 0.43 0.04 -0.55 8.40 8.17 1pk8G1 ALA 310 HA -0.09 0.00 0.53 -0.75 4.34 4.03 1pk8G1 ALA 310 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 1pk8G1 LYS 311 H -0.12 0.67 0.30 -0.55 8.42 8.72 1pk8G1 LYS 311 HA 0.07 0.03 0.47 -0.75 4.32 4.13 1pk8G1 LYS 311 HB2 -0.04 0.03 -0.02 -0.04 1.87 1.80 1pk8G1 LYS 311 HB3 -0.20 0.00 0.03 -0.04 1.79 1.58 1pk8G1 LYS 311 HG2 0.28 -0.01 0.01 -0.04 1.46 1.69 1pk8G1 LYS 311 HG3 0.12 -0.03 0.06 -0.04 1.46 1.56 1pk8G1 LYS 311 HD2 0.40 -0.02 -0.04 -0.04 1.69 2.00 1pk8G1 LYS 311 HD3 0.20 -0.03 0.00 -0.04 1.68 1.81 1pk8G1 LYS 311 HE2 0.07 -0.02 0.11 -0.04 2.99 3.11 1pk8G1 LYS 311 HE3 0.02 0.12 -0.05 -0.04 2.99 3.04 1pk8G1 TYR 312 H -0.23 0.33 0.14 -0.55 8.29 7.97 1pk8G1 TYR 312 HA 0.08 0.12 0.45 -0.75 4.56 4.45 1pk8G1 TYR 312 HB2 0.08 0.10 0.02 -0.04 3.06 3.22 1pk8G1 TYR 312 HB3 0.08 0.17 -0.04 -0.04 2.98 3.14 1pk8G1 TYR 312 HD2 0.10 0.07 -0.45 -0.04 7.15 6.83 1pk8G1 TYR 312 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 1pk8G1 ASP 313 H 0.24 0.61 0.37 -0.55 8.40 9.07 1pk8G1 ASP 313 HA 0.15 0.06 1.22 -0.75 4.63 5.31 1pk8G1 ASP 313 HB2 0.10 0.11 0.13 -0.04 2.71 3.01 1pk8G1 ASP 313 HB3 0.09 -0.06 0.05 -0.04 2.70 2.73 1pk8G1 VAL 314 H 0.16 0.76 0.44 -0.55 8.24 9.05 1pk8G1 VAL 314 HA 0.14 0.32 1.23 -0.75 4.13 5.06 1pk8G1 VAL 314 HB 0.13 -0.06 -0.00 -0.04 2.12 2.15 1pk8G1 VAL 314 HG13 -0.17 0.00 -0.19 -0.04 0.97 0.57 1pk8G1 VAL 314 HG23 0.34 -0.01 -0.25 -0.04 0.95 0.99 1pk8G1 ARG 315 H 0.08 0.61 0.34 -0.55 8.46 8.94 1pk8G1 ARG 315 HA 0.08 0.39 1.13 -0.75 4.34 5.18 1pk8G1 ARG 315 HB2 0.09 -0.01 -0.13 -0.04 1.90 1.81 1pk8G1 ARG 315 HB3 0.14 -0.07 0.09 -0.04 1.80 1.91 1pk8G1 ARG 315 HG2 0.11 0.00 -0.40 -0.04 1.67 1.34 1pk8G1 ARG 315 HG3 0.09 0.02 -0.26 -0.04 1.67 1.48 1pk8G1 ARG 315 HD2 0.09 0.00 -0.19 -0.04 3.22 3.07 1pk8G1 ARG 315 HD3 0.08 -0.02 -0.15 -0.04 3.22 3.09 1pk8G1 VAL 316 H 0.08 0.63 0.30 -0.55 8.24 8.71 1pk8G1 VAL 316 HA 0.01 0.17 1.01 -0.75 4.13 4.57 1pk8G1 VAL 316 HB 0.17 -0.06 0.21 -0.04 2.12 2.39 1pk8G1 VAL 316 HG13 0.13 0.04 -0.15 -0.04 0.97 0.94 1pk8G1 VAL 316 HG23 -0.24 -0.00 -0.02 -0.04 0.95 0.64 1pk8G1 GLN 317 H 0.09 0.67 0.41 -0.55 8.47 9.09 1pk8G1 GLN 317 HA 0.09 0.22 1.19 -0.75 4.36 5.10 1pk8G1 GLN 317 HB2 0.07 0.08 0.04 -0.04 2.15 2.29 1pk8G1 GLN 317 HB3 0.11 -0.04 -0.07 -0.04 2.02 1.98 1pk8G1 GLN 317 HG2 0.10 0.12 0.12 -0.04 2.40 2.70 1pk8G1 GLN 317 HG3 0.06 -0.00 -0.19 -0.04 2.39 2.21 1pk8G1 GLN 317 HE21 0.13 -0.04 -0.11 -0.04 6.97 6.91 1pk8G1 GLN 317 HE22 0.07 0.02 -0.17 -0.04 7.69 7.57 1pk8G1 LYS 318 H 0.01 0.69 0.28 -0.55 8.42 8.86 1pk8G1 LYS 318 HA -0.25 0.30 0.75 -0.75 4.32 4.36 1pk8G1 LYS 318 HB2 -0.07 -0.06 -0.30 -0.04 1.87 1.39 1pk8G1 LYS 318 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.70 1pk8G1 LYS 318 HG2 -0.24 0.11 -0.37 -0.04 1.46 0.92 1pk8G1 LYS 318 HG3 -0.89 -0.05 -0.25 -0.04 1.46 0.22 1pk8G1 LYS 318 HD2 0.06 -0.10 -0.26 -0.04 1.69 1.35 1pk8G1 LYS 318 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.53 1pk8G1 LYS 318 HE2 -0.07 0.20 -0.04 -0.04 2.99 3.04 1pk8G1 LYS 318 HE3 -0.07 -0.08 -0.10 -0.04 2.99 2.70 1pk8G1 ILE 319 H -0.14 0.57 0.11 -0.55 8.25 8.25 1pk8G1 ILE 319 HA -0.04 0.24 0.98 -0.75 4.18 4.60 1pk8G1 ILE 319 HB -0.03 -0.05 0.14 -0.04 1.89 1.91 1pk8G1 ILE 319 HG12 0.00 0.06 -0.06 -0.04 1.49 1.45 1pk8G1 ILE 319 HG13 -0.00 -0.07 -0.26 -0.04 1.21 0.84 1pk8G1 ILE 319 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1pk8G1 ILE 319 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 1pk8G1 GLY 320 H -0.04 0.68 0.21 -0.55 8.43 8.74 1pk8G1 GLY 320 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1pk8G1 GLY 320 HA3 -0.03 -0.02 0.51 -0.51 4.01 3.96 1pk8G1 GLN 321 H -0.05 0.13 0.23 -0.55 8.47 8.24 1pk8G1 GLN 321 HA -0.13 0.24 0.83 -0.75 4.36 4.55 1pk8G1 GLN 321 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1pk8G1 GLN 321 HB3 0.06 -0.02 0.16 -0.04 2.02 2.18 1pk8G1 GLN 321 HG2 0.00 -0.05 -0.14 -0.04 2.40 2.17 1pk8G1 GLN 321 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.33 1pk8G1 GLN 321 HE21 0.01 0.04 -0.12 -0.04 6.97 6.86 1pk8G1 GLN 321 HE22 -0.00 -0.13 -0.33 -0.04 7.69 7.18 1pk8G1 ASN 322 H -0.14 0.62 -0.04 -0.55 8.53 8.42 1pk8G1 ASN 322 HA 0.02 0.16 0.99 -0.75 4.76 5.17 1pk8G1 ASN 322 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 1pk8G1 ASN 322 HB3 -0.05 0.04 0.16 -0.04 2.79 2.90 1pk8G1 ASN 322 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.93 1pk8G1 ASN 322 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1pk8G1 TYR 323 H 0.23 0.18 0.18 -0.55 8.29 8.32 1pk8G1 TYR 323 HA 0.01 0.43 1.05 -0.75 4.56 5.31 1pk8G1 TYR 323 HB2 -0.01 -0.07 0.03 -0.04 3.06 2.97 1pk8G1 TYR 323 HB3 0.01 -0.01 0.01 -0.04 2.98 2.95 1pk8G1 TYR 323 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 1pk8G1 TYR 323 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 1pk8G1 LYS 324 H 0.09 0.52 0.29 -0.55 8.42 8.77 1pk8G1 LYS 324 HA -0.06 0.11 0.69 -0.75 4.32 4.32 1pk8G1 LYS 324 HB2 0.04 -0.02 -0.04 -0.04 1.87 1.81 1pk8G1 LYS 324 HB3 -0.25 -0.01 -0.05 -0.04 1.79 1.44 1pk8G1 LYS 324 HG2 -0.08 0.06 0.05 -0.04 1.46 1.45 1pk8G1 LYS 324 HG3 -0.00 0.01 -0.46 -0.04 1.46 0.97 1pk8G1 LYS 324 HD2 0.14 -0.00 -0.13 -0.04 1.69 1.66 1pk8G1 LYS 324 HD3 0.09 -0.05 -0.07 -0.04 1.68 1.62 1pk8G1 LYS 324 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 1pk8G1 LYS 324 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.75 1pk8G1 ALA 325 H -0.19 0.30 0.19 -0.55 8.40 8.16 1pk8G1 ALA 325 HA -0.06 0.30 1.06 -0.75 4.34 4.88 1pk8G1 ALA 325 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.24 1pk8G1 TYR 326 H 0.07 0.58 0.28 -0.55 8.29 8.67 1pk8G1 TYR 326 HA 0.01 0.12 0.99 -0.75 4.56 4.93 1pk8G1 TYR 326 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 1pk8G1 TYR 326 HB3 0.02 0.03 -0.15 -0.04 2.98 2.84 1pk8G1 TYR 326 HD2 0.03 0.04 -0.20 -0.04 7.15 6.98 1pk8G1 TYR 326 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.75 1pk8G1 MET 327 H 0.11 0.58 0.25 -0.55 8.47 8.86 1pk8G1 MET 327 HA 0.09 0.19 0.89 -0.75 4.52 4.93 1pk8G1 MET 327 HB2 -0.10 -0.08 -0.02 -0.04 2.15 1.91 1pk8G1 MET 327 HB3 -0.07 0.15 0.19 -0.04 2.03 2.26 1pk8G1 MET 327 HG2 -0.17 0.05 -0.29 -0.04 2.63 2.18 1pk8G1 MET 327 HG3 -0.68 -0.03 -0.12 -0.04 2.56 1.69 1pk8G1 MET 327 HE3 -0.63 -0.01 -0.09 -0.04 2.10 1.32 1pk8G1 ARG 328 H 0.14 0.84 0.40 -0.55 8.46 9.29 1pk8G1 ARG 328 HA 0.05 0.31 1.12 -0.75 4.34 5.07 1pk8G1 ARG 328 HB2 0.06 -0.08 -0.19 -0.04 1.90 1.65 1pk8G1 ARG 328 HB3 0.08 -0.05 0.02 -0.04 1.80 1.81 1pk8G1 ARG 328 HG2 0.04 0.03 -0.31 -0.04 1.67 1.39 1pk8G1 ARG 328 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 1pk8G1 ARG 328 HD2 0.00 0.14 -0.23 -0.04 3.22 3.09 1pk8G1 ARG 328 HD3 0.01 -0.09 -0.19 -0.04 3.22 2.90 1pk8G1 THR 329 H 0.05 0.67 0.35 -0.55 8.28 8.80 1pk8G1 THR 329 HA 0.12 0.11 1.06 -0.75 4.39 4.92 1pk8G1 THR 329 HB 0.06 -0.01 0.05 -0.04 4.32 4.37 1pk8G1 THR 329 HG23 0.11 0.08 0.08 -0.04 1.22 1.44 1pk8G1 SER 330 H 0.08 0.14 0.14 -0.55 8.46 8.28 1pk8G1 SER 330 HA 0.03 0.13 0.61 -0.75 4.49 4.51 1pk8G1 SER 330 HB2 0.05 0.12 -0.17 -0.04 3.95 3.91 1pk8G1 SER 330 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.87 1pk8G1 VAL 331 H 0.02 0.40 0.12 -0.55 8.24 8.23 1pk8G1 VAL 331 HA 0.03 0.20 0.77 -0.75 4.13 4.38 1pk8G1 VAL 331 HB 0.02 0.20 0.07 -0.04 2.12 2.37 1pk8G1 VAL 331 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 1pk8G1 VAL 331 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.72 1pk8G1 ASN 334 HA 0.08 0.00 0.23 -0.75 4.76 4.33 1pk8G1 ASN 334 HB2 0.08 0.04 0.08 -0.04 2.88 3.03 1pk8G1 ASN 334 HB3 0.21 -0.34 0.20 -0.04 2.79 2.81 1pk8G1 ASN 334 HD21 0.07 0.00 0.00 -0.04 7.03 7.07 1pk8G1 ASN 334 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 1pk8G1 TRP 335 H 0.40 0.07 0.06 -0.55 7.97 7.95 1pk8G1 TRP 335 HA 0.13 0.07 0.26 -0.75 4.62 4.32 1pk8G1 TRP 335 HB2 0.37 0.00 0.05 -0.04 3.23 3.61 1pk8G1 TRP 335 HB3 0.15 -0.01 0.11 -0.04 3.23 3.44 1pk8G1 TRP 335 HD1 0.03 0.02 0.05 -0.04 7.22 7.28 1pk8G1 TRP 335 HE1 0.02 0.01 0.03 -0.04 10.20 10.23 1pk8G1 TRP 335 HE3 0.22 0.01 -0.20 -0.04 7.59 7.58 1pk8G1 TRP 335 HZ2 0.05 0.08 -0.20 -0.04 7.44 7.32 1pk8G1 TRP 335 HZ3 0.11 -0.01 -0.14 -0.04 7.13 7.05 1pk8G1 TRP 335 HH2 0.07 0.02 -0.29 -0.04 7.19 6.95 1pk8G1 LYS 336 H -0.83 0.10 -0.29 -0.55 8.42 6.84 1pk8G1 LYS 336 HA -0.58 0.05 0.60 -0.75 4.32 3.63 1pk8G1 LYS 336 HB2 -0.60 0.07 0.12 -0.04 1.87 1.42 1pk8G1 LYS 336 HB3 -0.44 -0.10 0.03 -0.04 1.79 1.24 1pk8G1 LYS 336 HG2 -1.29 -0.01 -0.03 -0.04 1.46 0.08 1pk8G1 LYS 336 HG3 -2.46 -0.05 -0.03 -0.04 1.46 -1.12 1pk8G1 LYS 336 HD2 -0.39 0.01 0.04 -0.04 1.69 1.31 1pk8G1 LYS 336 HD3 -0.33 -0.06 0.04 -0.04 1.68 1.28 1pk8G1 LYS 336 HE2 -0.15 -0.11 0.02 -0.04 2.99 2.71 1pk8G1 LYS 336 HE3 -0.04 -0.04 0.05 -0.04 2.99 2.92 1pk8G1 THR 337 H -0.06 0.25 0.12 -0.55 8.28 8.04 1pk8G1 THR 337 HA -0.02 0.19 0.24 -0.75 4.39 4.04 1pk8G1 THR 337 HB 0.03 -0.03 -0.13 -0.04 4.32 4.15 1pk8G1 THR 337 HG23 0.06 0.03 0.02 -0.04 1.22 1.30 1pk8G1 ASN 338 H -0.14 -0.08 -0.91 -0.55 8.53 6.86 1pk8G1 ASN 338 HA -0.04 0.01 0.02 -0.75 4.76 4.00 1pk8G1 ASN 338 HB2 -0.15 -0.01 -0.11 -0.04 2.88 2.58 1pk8G1 ASN 338 HB3 -0.07 0.08 -0.09 -0.04 2.79 2.66 1pk8G1 ASN 338 HD21 -0.01 -0.12 -0.09 -0.04 7.03 6.77 1pk8G1 ASN 338 HD22 -0.05 0.11 -0.54 -0.04 7.74 7.21 1pk8G1 ALA 342 HA 0.01 0.03 0.28 -0.75 4.34 3.91 1pk8G1 ALA 342 HB3 -0.01 -0.01 -0.98 -0.04 1.41 0.36 1pk8G1 MET 343 H 0.02 0.46 0.22 -0.55 8.47 8.62 1pk8G1 MET 343 HA 0.00 0.07 0.88 -0.75 4.52 4.72 1pk8G1 MET 343 HB2 0.01 0.05 -0.09 -0.04 2.15 2.09 1pk8G1 MET 343 HB3 0.02 0.08 0.06 -0.04 2.03 2.15 1pk8G1 MET 343 HG2 0.01 -0.05 -0.33 -0.04 2.63 2.23 1pk8G1 MET 343 HG3 0.01 0.00 -0.03 -0.04 2.56 2.50 1pk8G1 MET 343 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1pk8G1 LEU 344 H -0.00 0.15 0.17 -0.55 8.37 8.13 1pk8G1 LEU 344 HA 0.03 0.37 1.10 -0.75 4.35 5.09 1pk8G1 LEU 344 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1pk8G1 LEU 344 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.50 1pk8G1 LEU 344 HG -0.04 0.05 -0.15 -0.04 1.64 1.46 1pk8G1 LEU 344 HD13 -0.18 0.02 -0.01 -0.04 0.93 0.72 1pk8G1 LEU 344 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.68 1pk8G1 GLU 345 H 0.10 0.49 0.25 -0.55 8.60 8.89 1pk8G1 GLU 345 HA 0.07 0.04 0.74 -0.75 4.29 4.39 1pk8G1 GLU 345 HB2 0.01 0.08 -0.08 -0.04 2.09 2.06 1pk8G1 GLU 345 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1pk8G1 GLU 345 HG2 -0.01 0.03 -0.31 -0.04 2.34 2.00 1pk8G1 GLU 345 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1pk8G1 GLN 346 H 0.14 0.09 0.17 -0.55 8.47 8.32 1pk8G1 GLN 346 HA -0.09 0.09 0.73 -0.75 4.36 4.33 1pk8G1 GLN 346 HB2 0.10 -0.13 0.16 -0.04 2.15 2.24 1pk8G1 GLN 346 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 1pk8G1 GLN 346 HG2 -0.16 0.13 -0.04 -0.04 2.40 2.29 1pk8G1 GLN 346 HG3 -0.62 0.14 0.19 -0.04 2.39 2.05 1pk8G1 GLN 346 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 1pk8G1 GLN 346 HE22 -0.15 0.03 0.09 -0.04 7.69 7.61 1pk8G1 ILE 347 H -0.12 0.57 0.33 -0.55 8.25 8.48 1pk8G1 ILE 347 HA -0.03 0.19 0.88 -0.75 4.18 4.46 1pk8G1 ILE 347 HB -0.00 -0.05 0.09 -0.04 1.89 1.88 1pk8G1 ILE 347 HG12 -0.01 -0.04 -0.28 -0.04 1.49 1.11 1pk8G1 ILE 347 HG13 0.07 0.05 -0.36 -0.04 1.21 0.93 1pk8G1 ILE 347 HG23 -0.06 0.05 -0.17 -0.04 0.93 0.70 1pk8G1 ILE 347 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1pk8G1 ALA 348 H -0.02 0.12 0.12 -0.55 8.40 8.07 1pk8G1 ALA 348 HA -0.03 0.07 0.55 -0.75 4.34 4.17 1pk8G1 ALA 348 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1pk8G1 MET 349 H -0.03 0.12 0.19 -0.55 8.47 8.20 1pk8G1 MET 349 HA 0.11 0.04 0.48 -0.75 4.52 4.39 1pk8G1 MET 349 HB2 -0.04 0.01 0.10 -0.04 2.15 2.19 1pk8G1 MET 349 HB3 -0.07 0.03 -0.08 -0.04 2.03 1.87 1pk8G1 MET 349 HG2 0.02 -0.03 -0.13 -0.04 2.63 2.45 1pk8G1 MET 349 HG3 0.05 0.06 -0.17 -0.04 2.56 2.46 1pk8G1 MET 349 HE3 -0.03 0.02 -0.13 -0.04 2.10 1.92 1pk8G1 SER 350 H -0.07 0.12 0.20 -0.55 8.46 8.15 1pk8G1 SER 350 HA -0.17 0.28 0.82 -0.75 4.49 4.66 1pk8G1 SER 350 HB2 -0.31 -0.01 0.14 -0.04 3.95 3.73 1pk8G1 SER 350 HB3 -0.37 0.19 -0.11 -0.04 3.93 3.59 1pk8G1 ASP 351 H -0.17 0.25 0.15 -0.55 8.40 8.07 1pk8G1 ASP 351 HA -0.14 0.12 0.41 -0.75 4.63 4.26 1pk8G1 ASP 351 HB2 -0.12 0.00 0.10 -0.04 2.71 2.65 1pk8G1 ASP 351 HB3 -0.09 0.08 0.04 -0.04 2.70 2.69 1pk8G1 ARG 352 H -0.28 0.04 -0.17 -0.55 8.46 7.50 1pk8G1 ARG 352 HA -0.23 0.19 0.43 -0.75 4.34 3.97 1pk8G1 ARG 352 HB2 -0.27 0.04 0.09 -0.04 1.90 1.72 1pk8G1 ARG 352 HB3 -0.58 -0.12 0.07 -0.04 1.80 1.13 1pk8G1 ARG 352 HG2 -0.91 -0.03 -0.20 -0.04 1.67 0.49 1pk8G1 ARG 352 HG3 -0.18 0.15 0.02 -0.04 1.67 1.62 1pk8G1 ARG 352 HD2 -0.10 0.05 0.01 -0.04 3.22 3.14 1pk8G1 ARG 352 HD3 -0.31 -0.06 -0.02 -0.04 3.22 2.79 1pk8G1 TYR 353 H -0.51 -0.00 -0.19 -0.55 8.29 7.04 1pk8G1 TYR 353 HA -0.96 0.09 0.37 -0.75 4.56 3.31 1pk8G1 TYR 353 HB2 -0.24 -0.17 0.16 -0.04 3.06 2.77 1pk8G1 TYR 353 HB3 -0.14 0.04 -0.03 -0.04 2.98 2.80 1pk8G1 TYR 353 HD2 -0.87 0.01 -0.05 -0.04 7.15 6.21 1pk8G1 TYR 353 HE2 -0.17 0.05 -0.10 -0.04 6.85 6.59 1pk8G1 LYS 354 H -0.12 0.60 -0.15 -0.55 8.42 8.20 1pk8G1 LYS 354 HA -0.00 0.02 0.32 -0.75 4.32 3.90 1pk8G1 LYS 354 HB2 -0.25 -0.01 0.03 -0.04 1.87 1.60 1pk8G1 LYS 354 HB3 -0.15 0.07 0.08 -0.04 1.79 1.75 1pk8G1 LYS 354 HG2 -0.15 0.02 -0.17 -0.04 1.46 1.12 1pk8G1 LYS 354 HG3 -0.76 -0.01 -0.02 -0.04 1.46 0.64 1pk8G1 LYS 354 HD2 -0.44 -0.03 -0.07 -0.04 1.69 1.11 1pk8G1 LYS 354 HD3 -0.20 -0.01 -0.06 -0.04 1.68 1.36 1pk8G1 LYS 354 HE2 -0.47 0.03 -0.06 -0.04 2.99 2.45 1pk8G1 LYS 354 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 1pk8G1 LEU 355 H -0.05 0.50 -0.28 -0.55 8.37 7.99 1pk8G1 LEU 355 HA 0.09 0.00 0.41 -0.75 4.35 4.10 1pk8G1 LEU 355 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1pk8G1 LEU 355 HB3 0.09 0.19 0.20 -0.04 1.64 2.07 1pk8G1 LEU 355 HG 0.27 0.01 -0.25 -0.04 1.64 1.62 1pk8G1 LEU 355 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 1pk8G1 LEU 355 HD23 0.12 0.02 -0.01 -0.04 0.89 0.97 1pk8G1 TRP 356 H 0.22 0.43 -0.11 -0.55 7.97 7.97 1pk8G1 TRP 356 HA 0.40 0.03 0.32 -0.75 4.62 4.62 1pk8G1 TRP 356 HB2 0.13 0.12 0.18 -0.04 3.23 3.62 1pk8G1 TRP 356 HB3 0.09 -0.08 -0.04 -0.04 3.23 3.16 1pk8G1 TRP 356 HD1 0.23 0.01 0.07 -0.04 7.22 7.49 1pk8G1 TRP 356 HE1 0.05 0.20 -0.03 -0.04 10.20 10.38 1pk8G1 TRP 356 HE3 -0.02 -0.00 -0.07 -0.04 7.59 7.45 1pk8G1 TRP 356 HZ2 0.05 0.05 -0.11 -0.04 7.44 7.39 1pk8G1 TRP 356 HZ3 -0.03 -0.04 -0.14 -0.04 7.13 6.88 1pk8G1 TRP 356 HH2 0.18 -0.03 -0.13 -0.04 7.19 7.17 1pk8G1 VAL 357 H 0.35 0.45 -0.17 -0.55 8.24 8.31 1pk8G1 VAL 357 HA 0.25 -0.00 0.40 -0.75 4.13 4.02 1pk8G1 VAL 357 HB 0.25 -0.04 -0.02 -0.04 2.12 2.26 1pk8G1 VAL 357 HG13 0.36 0.05 -0.10 -0.04 0.97 1.23 1pk8G1 VAL 357 HG23 0.14 -0.02 -0.26 -0.04 0.95 0.77 1pk8G1 ASP 358 H 0.22 0.61 -0.14 -0.55 8.40 8.54 1pk8G1 ASP 358 HA 0.16 0.04 0.37 -0.75 4.63 4.45 1pk8G1 ASP 358 HB2 0.12 0.07 0.17 -0.04 2.71 3.03 1pk8G1 ASP 358 HB3 0.09 -0.04 -0.08 -0.04 2.70 2.63 1pk8G1 THR 359 H 0.14 0.63 -0.09 -0.55 8.28 8.40 1pk8G1 THR 359 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1pk8G1 THR 359 HB -0.16 -0.07 -0.01 -0.04 4.32 4.04 1pk8G1 THR 359 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1pk8G1 CYS 360 H 0.15 0.47 -0.17 -0.55 8.50 8.40 1pk8G1 CYS 360 HA -0.01 0.01 0.42 -0.75 4.58 4.25 1pk8G1 CYS 360 HB2 0.17 0.08 0.07 -0.04 2.97 3.24 1pk8G1 CYS 360 HB3 0.12 -0.07 -0.05 -0.04 2.97 2.93 1pk8G1 SER 361 H 0.09 0.55 -0.34 -0.55 8.46 8.22 1pk8G1 SER 361 HA 0.08 -0.03 0.36 -0.75 4.49 4.14 1pk8G1 SER 361 HB2 0.05 0.07 0.12 -0.04 3.95 4.15 1pk8G1 SER 361 HB3 0.08 0.08 0.09 -0.04 3.93 4.14 1pk8G1 GLU 362 H 0.02 0.35 -0.68 -0.55 8.60 7.74 1pk8G1 GLU 362 HA 0.03 0.11 0.68 -0.75 4.29 4.36 1pk8G1 GLU 362 HB2 -0.03 0.13 0.04 -0.04 2.09 2.19 1pk8G1 GLU 362 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 1pk8G1 GLU 362 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 1pk8G1 GLU 362 HG3 0.02 0.29 -0.00 -0.04 2.34 2.61 1pk8G1 ILE 363 H -0.03 0.44 -0.18 -0.55 8.25 7.93 1pk8G1 ILE 363 HA -0.15 0.02 0.40 -0.75 4.18 3.70 1pk8G1 ILE 363 HB -0.70 -0.08 0.07 -0.04 1.89 1.14 1pk8G1 ILE 363 HG12 0.00 0.34 0.06 -0.04 1.49 1.85 1pk8G1 ILE 363 HG13 -0.04 -0.06 -0.34 -0.04 1.21 0.74 1pk8G1 ILE 363 HG23 -0.20 0.04 0.06 -0.04 0.93 0.78 1pk8G1 ILE 363 HD13 -0.29 -0.03 -0.05 -0.04 0.88 0.47 1pk8G1 PHE 364 H -0.16 0.13 0.15 -0.55 8.34 7.91 1pk8G1 PHE 364 HA 0.16 0.02 0.29 -0.75 4.62 4.35 1pk8G1 PHE 364 HB2 0.18 0.16 -0.14 -0.04 3.15 3.30 1pk8G1 PHE 364 HB3 0.14 -0.04 0.08 -0.04 3.06 3.20 1pk8G1 PHE 364 HD2 0.21 0.01 -0.06 -0.04 7.28 7.40 1pk8G1 PHE 364 HE2 -0.22 0.00 -0.09 -0.04 7.38 7.03 1pk8G1 PHE 364 HZ -0.52 0.07 -0.14 -0.04 7.32 6.70 1pk8G1 GLY 365 H 0.14 0.15 -0.16 -0.55 8.43 8.00 1pk8G1 GLY 365 HA2 0.09 -0.02 0.30 -0.51 4.01 3.87 1pk8G1 GLY 365 HA3 0.15 0.07 0.60 -0.51 4.01 4.32 1pk8G1 GLY 366 H 0.14 0.35 -0.78 -0.55 8.43 7.59 1pk8G1 GLY 366 HA2 0.07 0.21 0.38 -0.51 4.01 4.16 1pk8G1 GLY 366 HA3 0.07 0.13 0.84 -0.51 4.01 4.54 1pk8G1 LEU 367 H 0.07 0.89 0.24 -0.55 8.37 9.02 1pk8G1 LEU 367 HA 0.06 -0.03 0.88 -0.75 4.35 4.51 1pk8G1 LEU 367 HB2 0.07 0.01 0.07 -0.04 1.64 1.74 1pk8G1 LEU 367 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 1pk8G1 LEU 367 HG 0.14 0.12 -0.15 -0.04 1.64 1.72 1pk8G1 LEU 367 HD13 0.25 -0.02 -0.14 -0.04 0.93 0.98 1pk8G1 LEU 367 HD23 0.22 -0.01 -0.22 -0.04 0.89 0.85 1pk8G1 ASP 368 H 0.03 0.06 0.17 -0.55 8.40 8.11 1pk8G1 ASP 368 HA 0.02 0.14 0.48 -0.75 4.63 4.51 1pk8G1 ASP 368 HB2 0.02 -0.10 0.14 -0.04 2.71 2.73 1pk8G1 ASP 368 HB3 0.02 -0.00 0.06 -0.04 2.70 2.74 1pk8G1 ILE 369 H -0.01 0.03 -0.10 -0.55 8.25 7.63 1pk8G1 ILE 369 HA -0.01 0.31 1.00 -0.75 4.18 4.73 1pk8G1 ILE 369 HB -0.03 -0.15 0.07 -0.04 1.89 1.74 1pk8G1 ILE 369 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 1pk8G1 ILE 369 HG13 -0.00 -0.15 -0.34 -0.04 1.21 0.68 1pk8G1 ILE 369 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 1pk8G1 ILE 369 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.78 1pk8G1 CYS 370 H 0.01 0.57 0.26 -0.55 8.50 8.80 1pk8G1 CYS 370 HA 0.04 0.31 0.61 -0.75 4.58 4.78 1pk8G1 CYS 370 HB2 0.12 0.01 0.14 -0.04 2.97 3.21 1pk8G1 CYS 370 HB3 0.05 -0.04 -0.29 -0.04 2.97 2.65 1pk8G1 ALA 371 H 0.12 0.36 0.33 -0.55 8.40 8.66 1pk8G1 ALA 371 HA 0.11 0.26 0.80 -0.75 4.34 4.75 1pk8G1 ALA 371 HB3 0.10 -0.01 -0.17 -0.04 1.41 1.28 1pk8G1 VAL 372 H 0.14 0.66 0.36 -0.55 8.24 8.85 1pk8G1 VAL 372 HA 0.10 0.24 1.17 -0.75 4.13 4.89 1pk8G1 VAL 372 HB 0.24 -0.07 0.13 -0.04 2.12 2.38 1pk8G1 VAL 372 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 1pk8G1 VAL 372 HG23 0.20 0.01 -0.21 -0.04 0.95 0.91 1pk8G1 GLU 373 H 0.06 0.82 0.43 -0.55 8.60 9.36 1pk8G1 GLU 373 HA 0.07 0.29 1.08 -0.75 4.29 4.97 1pk8G1 GLU 373 HB2 0.07 -0.05 0.19 -0.04 2.09 2.25 1pk8G1 GLU 373 HB3 0.06 0.01 -0.00 -0.04 1.99 2.02 1pk8G1 GLU 373 HG2 0.08 0.03 -0.09 -0.04 2.34 2.32 1pk8G1 GLU 373 HG3 0.09 -0.02 -0.19 -0.04 2.34 2.19 1pk8G1 ALA 374 H 0.08 0.82 0.47 -0.55 8.40 9.22 1pk8G1 ALA 374 HA -0.06 0.23 1.08 -0.75 4.34 4.84 1pk8G1 ALA 374 HB3 -0.03 -0.03 -0.14 -0.04 1.41 1.17 1pk8G1 LEU 375 H 0.05 0.77 0.41 -0.55 8.37 9.05 1pk8G1 LEU 375 HA 0.07 0.13 1.09 -0.75 4.35 4.89 1pk8G1 LEU 375 HB2 0.05 -0.01 0.13 -0.04 1.64 1.77 1pk8G1 LEU 375 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 1pk8G1 LEU 375 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 1pk8G1 LEU 375 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1pk8G1 LEU 375 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 1pk8G1 HIS 376 H -0.00 0.77 0.39 -0.55 8.41 9.02 1pk8G1 HIS 376 HA -0.04 0.21 0.90 -0.75 4.63 4.95 1pk8G1 HIS 376 HB2 -0.22 -0.07 -0.02 -0.04 3.26 2.90 1pk8G1 HIS 376 HB3 -1.12 -0.04 0.21 -0.04 3.20 2.20 1pk8G1 HIS 376 HD2 -0.38 -0.08 -0.09 -0.04 6.97 6.38 1pk8G1 HIS 376 HE1 0.05 0.13 -0.09 -0.04 7.75 7.79 1pk8G1 GLY 377 H -0.12 0.76 0.22 -0.55 8.43 8.74 1pk8G1 GLY 377 HA2 -0.12 0.08 0.29 -0.51 4.01 3.75 1pk8G1 GLY 377 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 1pk8G1 LYS 378 H -0.07 0.51 0.31 -0.55 8.42 8.61 1pk8G1 LYS 378 HA -0.04 0.11 0.51 -0.75 4.32 4.14 1pk8G1 LYS 378 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1pk8G1 LYS 378 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 1pk8G1 LYS 378 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1pk8G1 LYS 378 HG3 -0.01 0.12 -0.06 -0.04 1.46 1.47 1pk8G1 LYS 378 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1pk8G1 LYS 378 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1pk8G1 LYS 378 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 1pk8G1 LYS 378 HE3 0.05 0.05 -0.23 -0.04 2.99 2.82 1pk8G1 ASP 379 H -0.06 0.04 -0.21 -0.55 8.40 7.62 1pk8G1 ASP 379 HA -0.02 0.16 0.47 -0.75 4.63 4.49 1pk8G1 ASP 379 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1pk8G1 ASP 379 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 1pk8G1 GLY 380 H -0.19 0.37 -0.86 -0.55 8.43 7.20 1pk8G1 GLY 380 HA2 -0.12 0.04 0.22 -0.51 4.01 3.64 1pk8G1 GLY 380 HA3 -0.02 0.12 0.52 -0.51 4.01 4.12 1pk8G1 ARG 381 H -0.14 -0.06 -0.42 -0.55 8.46 7.30 1pk8G1 ARG 381 HA -0.08 0.15 0.64 -0.75 4.34 4.29 1pk8G1 ARG 381 HB2 -0.01 -0.13 0.00 -0.04 1.90 1.72 1pk8G1 ARG 381 HB3 -0.31 0.14 -0.07 -0.04 1.80 1.51 1pk8G1 ARG 381 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 1pk8G1 ARG 381 HG3 -0.03 0.04 -0.12 -0.04 1.67 1.52 1pk8G1 ARG 381 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1pk8G1 ARG 381 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1pk8G1 ASP 382 H -0.09 0.17 0.19 -0.55 8.40 8.12 1pk8G1 ASP 382 HA 0.03 0.24 0.90 -0.75 4.63 5.05 1pk8G1 ASP 382 HB2 0.22 0.02 0.07 -0.04 2.71 2.99 1pk8G1 ASP 382 HB3 0.22 -0.04 -0.08 -0.04 2.70 2.77 1pk8G1 HIS 383 H 0.01 0.28 0.23 -0.55 8.41 8.39 1pk8G1 HIS 383 HA -0.14 0.37 0.86 -0.75 4.63 4.97 1pk8G1 HIS 383 HB2 -0.07 -0.11 0.16 -0.04 3.26 3.20 1pk8G1 HIS 383 HB3 -0.07 0.00 -0.01 -0.04 3.20 3.08 1pk8G1 HIS 383 HD2 -0.09 0.05 -0.17 -0.04 6.97 6.71 1pk8G1 HIS 383 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.55 1pk8G1 ILE 384 H -0.31 0.89 0.27 -0.55 8.25 8.55 1pk8G1 ILE 384 HA -0.31 0.12 0.78 -0.75 4.18 4.01 1pk8G1 ILE 384 HB -0.61 -0.04 -0.07 -0.04 1.89 1.12 1pk8G1 ILE 384 HG12 -1.27 -0.01 -0.14 -0.04 1.49 0.03 1pk8G1 ILE 384 HG13 -1.12 0.04 -0.19 -0.04 1.21 -0.10 1pk8G1 ILE 384 HG23 -0.46 0.01 -0.18 -0.04 0.93 0.25 1pk8G1 ILE 384 HD13 -2.08 -0.00 -0.22 -0.04 0.88 -1.46 1pk8G1 ILE 385 H -0.04 0.56 0.41 -0.55 8.25 8.62 1pk8G1 ILE 385 HA 0.20 0.23 1.12 -0.75 4.18 4.97 1pk8G1 ILE 385 HB 0.09 -0.01 0.03 -0.04 1.89 1.96 1pk8G1 ILE 385 HG12 0.04 0.04 -0.10 -0.04 1.49 1.43 1pk8G1 ILE 385 HG13 0.08 0.04 -0.23 -0.04 1.21 1.06 1pk8G1 ILE 385 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 1pk8G1 ILE 385 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1pk8G1 GLU 386 H 0.02 0.27 0.26 -0.55 8.60 8.61 1pk8G1 GLU 386 HA 0.16 0.08 0.49 -0.75 4.29 4.26 1pk8G1 GLU 386 HB2 0.15 0.25 -0.21 -0.04 2.09 2.23 1pk8G1 GLU 386 HB3 0.11 -0.09 -0.14 -0.04 1.99 1.83 1pk8G1 GLU 386 HG2 0.17 0.02 -0.38 -0.04 2.34 2.11 1pk8G1 GLU 386 HG3 0.17 0.02 0.07 -0.04 2.34 2.56 1pk8G1 VAL 387 H 0.12 0.25 0.18 -0.55 8.24 8.24 1pk8G1 VAL 387 HA 0.14 0.32 1.11 -0.75 4.13 4.94 1pk8G1 VAL 387 HB 0.12 -0.02 0.02 -0.04 2.12 2.19 1pk8G1 VAL 387 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 1pk8G1 VAL 387 HG23 0.27 0.01 -0.18 -0.04 0.95 1.00 1pk8G1 VAL 388 H 0.20 0.58 0.34 -0.55 8.24 8.81 1pk8G1 VAL 388 HA 0.52 0.18 1.05 -0.75 4.13 5.13 1pk8G1 VAL 388 HB 0.18 -0.03 0.00 -0.04 2.12 2.23 1pk8G1 VAL 388 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.94 1pk8G1 VAL 388 HG23 0.12 0.04 -0.02 -0.04 0.95 1.05 1pk8G1 GLY 389 H 0.04 0.07 0.10 -0.55 8.43 8.10 1pk8G1 GLY 389 HA2 -0.30 0.28 0.63 -0.51 4.01 4.10 1pk8G1 GLY 389 HA3 -0.70 -0.04 0.41 -0.51 4.01 3.17 1pk8G1 SER 390 H -0.20 0.09 0.18 -0.55 8.46 7.98 1pk8G1 SER 390 HA -0.05 0.14 0.41 -0.75 4.49 4.23 1pk8G1 SER 390 HB2 -0.06 0.12 0.18 -0.04 3.95 4.15 1pk8G1 SER 390 HB3 -0.06 -0.13 0.23 -0.04 3.93 3.93 1pk8G1 SER 391 H -0.07 -0.06 -0.64 -0.55 8.46 7.14 1pk8G1 SER 391 HA -0.09 0.27 0.77 -0.75 4.49 4.68 1pk8G1 SER 391 HB2 -0.34 0.05 -0.28 -0.04 3.95 3.34 1pk8G1 SER 391 HB3 -0.09 0.04 -0.58 -0.04 3.93 3.26 1pk8G1 MET 392 H -0.02 0.32 -0.33 -0.55 8.47 7.89 1pk8G1 MET 392 HA 0.04 -0.03 0.28 -0.75 4.52 4.05 1pk8G1 MET 392 HB2 0.05 -0.01 -0.13 -0.04 2.15 2.03 1pk8G1 MET 392 HB3 0.05 0.06 -0.11 -0.04 2.03 1.99 1pk8G1 MET 392 HG2 0.01 0.08 -0.16 -0.04 2.63 2.53 1pk8G1 MET 392 HG3 0.03 -0.04 -0.30 -0.04 2.56 2.20 1pk8G1 MET 392 HE3 0.05 -0.02 -0.20 -0.04 2.10 1.89 1pk8G1 PRO 393 HA -0.01 0.06 0.46 -0.51 4.44 4.43 1pk8G1 PRO 393 HB2 -0.02 0.06 -0.10 -0.04 2.28 2.18 1pk8G1 PRO 393 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1pk8G1 PRO 393 HG2 0.02 -0.01 -0.03 -0.04 2.03 1.97 1pk8G1 PRO 393 HG3 0.03 0.01 0.01 -0.04 2.03 2.03 1pk8G1 PRO 393 HD2 0.06 0.01 0.13 -0.04 3.68 3.84 1pk8G1 PRO 393 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 1pk8G1 LEU 394 H -0.02 0.12 0.12 -0.55 8.37 8.05 1pk8G1 LEU 394 HA 0.00 0.09 0.57 -0.75 4.35 4.25 1pk8G1 LEU 394 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1pk8G1 LEU 394 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1pk8G1 LEU 394 HG 0.05 0.08 -0.03 -0.04 1.64 1.69 1pk8G1 LEU 394 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1pk8G1 LEU 394 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1pk8G1 ILE 395 H -0.10 0.14 0.05 -0.55 8.25 7.80 1pk8G1 ILE 395 HA -0.14 0.26 0.86 -0.75 4.18 4.40 1pk8G1 ILE 395 HB -0.25 -0.10 0.04 -0.04 1.89 1.53 1pk8G1 ILE 395 HG12 -0.20 0.01 -0.08 -0.04 1.49 1.17 1pk8G1 ILE 395 HG13 -0.99 -0.07 -0.36 -0.04 1.21 -0.25 1pk8G1 ILE 395 HG23 -0.07 0.06 -0.39 -0.04 0.93 0.48 1pk8G1 ILE 395 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.66 1pk8G1 GLY 396 H -0.28 0.15 0.06 -0.55 8.43 7.81 1pk8G1 GLY 396 HA2 -0.22 0.08 0.30 -0.51 4.01 3.66 1pk8G1 GLY 396 HA3 -0.60 0.02 0.33 -0.51 4.01 3.25 1pk8G1 ASP 397 H 0.01 0.14 0.14 -0.55 8.40 8.13 1pk8G1 ASP 397 HA -0.10 0.16 0.52 -0.75 4.63 4.46 1pk8G1 ASP 397 HB2 -0.21 -0.01 0.12 -0.04 2.71 2.57 1pk8G1 ASP 397 HB3 -0.28 0.04 0.15 -0.04 2.70 2.57 1pk8G1 HIS 398 H 0.09 0.19 -0.37 -0.55 8.41 7.79 1pk8G1 HIS 398 HA 0.04 0.25 1.01 -0.75 4.63 5.17 1pk8G1 HIS 398 HB2 0.16 0.06 0.03 -0.04 3.26 3.47 1pk8G1 HIS 398 HB3 0.06 -0.07 0.17 -0.04 3.20 3.32 1pk8G1 HIS 398 HD2 0.12 -0.01 -0.04 -0.04 6.97 6.99 1pk8G1 HIS 398 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 1pk8G1 GLN 399 H 0.01 0.32 -0.26 -0.55 8.47 7.98 1pk8G1 GLN 399 HA 0.01 0.07 0.28 -0.75 4.36 3.97 1pk8G1 GLN 399 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.05 1pk8G1 GLN 399 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 1pk8G1 GLN 399 HG2 -0.05 0.06 -0.31 -0.04 2.40 2.06 1pk8G1 GLN 399 HG3 -0.04 0.14 -0.08 -0.04 2.39 2.37 1pk8G1 GLN 399 HE21 -0.07 0.02 -0.02 -0.04 6.97 6.86 1pk8G1 GLN 399 HE22 -0.09 0.02 -0.15 -0.04 7.69 7.44 1pk8G1 ASP 400 H 0.02 0.15 -0.21 -0.55 8.40 7.81 1pk8G1 ASP 400 HA -0.07 0.09 0.39 -0.75 4.63 4.29 1pk8G1 ASP 400 HB2 0.05 -0.00 0.06 -0.04 2.71 2.77 1pk8G1 ASP 400 HB3 0.07 0.06 -0.11 -0.04 2.70 2.69 1pk8G1 GLU 401 H 0.07 0.09 -0.30 -0.55 8.60 7.91 1pk8G1 GLU 401 HA 0.01 0.08 0.37 -0.75 4.29 4.00 1pk8G1 GLU 401 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 1pk8G1 GLU 401 HB3 0.07 0.13 0.12 -0.04 1.99 2.27 1pk8G1 GLU 401 HG2 -0.02 -0.00 -0.20 -0.04 2.34 2.08 1pk8G1 GLU 401 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1pk8G1 ASP 402 H 0.03 0.52 -0.15 -0.55 8.40 8.26 1pk8G1 ASP 402 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1pk8G1 ASP 402 HB2 0.01 0.13 0.11 -0.04 2.71 2.92 1pk8G1 ASP 402 HB3 0.03 0.00 -0.06 -0.04 2.70 2.64 1pk8G1 LYS 403 H -0.15 0.54 -0.14 -0.55 8.42 8.11 1pk8G1 LYS 403 HA 0.02 0.02 0.36 -0.75 4.32 3.96 1pk8G1 LYS 403 HB2 -0.90 0.11 0.09 -0.04 1.87 1.14 1pk8G1 LYS 403 HB3 -1.41 -0.04 -0.02 -0.04 1.79 0.28 1pk8G1 LYS 403 HG2 -0.42 -0.03 -0.02 -0.04 1.46 0.94 1pk8G1 LYS 403 HG3 -0.29 0.31 0.06 -0.04 1.46 1.50 1pk8G1 LYS 403 HD2 -0.61 -0.01 -0.07 -0.04 1.69 0.96 1pk8G1 LYS 403 HD3 -1.03 -0.04 -0.09 -0.04 1.68 0.49 1pk8G1 LYS 403 HE2 -0.20 -0.00 -0.09 -0.04 2.99 2.65 1pk8G1 LYS 403 HE3 -0.13 -0.03 -0.19 -0.04 2.99 2.60 1pk8G1 GLN 404 H -0.16 0.48 -0.34 -0.55 8.47 7.89 1pk8G1 GLN 404 HA -0.11 0.06 0.49 -0.75 4.36 4.04 1pk8G1 GLN 404 HB2 -0.03 0.13 0.22 -0.04 2.15 2.43 1pk8G1 GLN 404 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.91 1pk8G1 GLN 404 HG2 0.05 0.04 0.04 -0.04 2.40 2.48 1pk8G1 GLN 404 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 1pk8G1 GLN 404 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.87 1pk8G1 GLN 404 HE22 0.20 -0.01 -0.06 -0.04 7.69 7.78 1pk8G1 LEU 405 H -0.03 0.52 -0.05 -0.55 8.37 8.25 1pk8G1 LEU 405 HA -0.02 0.01 0.49 -0.75 4.35 4.08 1pk8G1 LEU 405 HB2 -0.01 0.09 0.20 -0.04 1.64 1.89 1pk8G1 LEU 405 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1pk8G1 LEU 405 HG -0.02 0.10 -0.03 -0.04 1.64 1.65 1pk8G1 LEU 405 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1pk8G1 LEU 405 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1pk8G1 ILE 406 H 0.02 0.78 -0.09 -0.55 8.25 8.41 1pk8G1 ILE 406 HA 0.03 -0.02 0.35 -0.75 4.18 3.78 1pk8G1 ILE 406 HB 0.25 0.13 0.12 -0.04 1.89 2.36 1pk8G1 ILE 406 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 1pk8G1 ILE 406 HG13 0.07 0.14 -0.02 -0.04 1.21 1.36 1pk8G1 ILE 406 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1pk8G1 ILE 406 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.88 1pk8G1 VAL 407 H -0.03 0.41 -0.41 -0.55 8.24 7.66 1pk8G1 VAL 407 HA -0.23 -0.01 0.33 -0.75 4.13 3.47 1pk8G1 VAL 407 HB -0.19 0.16 0.16 -0.04 2.12 2.21 1pk8G1 VAL 407 HG13 -0.58 0.02 -0.16 -0.04 0.97 0.21 1pk8G1 VAL 407 HG23 -0.51 0.13 -0.06 -0.04 0.95 0.47 1pk8G1 GLU 408 H -0.04 0.56 -0.11 -0.55 8.60 8.46 1pk8G1 GLU 408 HA 0.00 0.00 0.36 -0.75 4.29 3.89 1pk8G1 GLU 408 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 1pk8G1 GLU 408 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 1pk8G1 GLU 408 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1pk8G1 GLU 408 HG3 -0.02 0.25 0.11 -0.04 2.34 2.64 1pk8G1 LEU 409 H 0.00 0.66 -0.18 -0.55 8.37 8.31 1pk8G1 LEU 409 HA 0.00 -0.03 0.35 -0.75 4.35 3.92 1pk8G1 LEU 409 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 1pk8G1 LEU 409 HB3 0.02 0.15 0.14 -0.04 1.64 1.90 1pk8G1 LEU 409 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 1pk8G1 LEU 409 HD13 0.01 -0.03 0.04 -0.04 0.93 0.92 1pk8G1 LEU 409 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.74 1pk8G1 VAL 410 H 0.06 0.65 -0.15 -0.55 8.24 8.25 1pk8G1 VAL 410 HA -0.06 0.00 0.40 -0.75 4.13 3.72 1pk8G1 VAL 410 HB 0.33 0.09 0.11 -0.04 2.12 2.61 1pk8G1 VAL 410 HG13 -0.22 -0.01 -0.26 -0.04 0.97 0.43 1pk8G1 VAL 410 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1pk8G1 VAL 411 H 0.11 0.72 -0.05 -0.55 8.24 8.47 1pk8G1 VAL 411 HA -0.08 -0.01 0.29 -0.75 4.13 3.57 1pk8G1 VAL 411 HB 0.04 0.14 0.10 -0.04 2.12 2.36 1pk8G1 VAL 411 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 1pk8G1 VAL 411 HG23 0.22 0.00 -0.05 -0.04 0.95 1.08 1pk8G1 ASN 412 H -0.03 0.52 -0.28 -0.55 8.53 8.20 1pk8G1 ASN 412 HA -0.06 0.00 0.49 -0.75 4.76 4.44 1pk8G1 ASN 412 HB2 -0.02 0.17 0.12 -0.04 2.88 3.12 1pk8G1 ASN 412 HB3 -0.01 -0.01 -0.06 -0.04 2.79 2.67 1pk8G1 ASN 412 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1pk8G1 ASN 412 HD22 -0.00 0.13 -0.01 -0.04 7.74 7.81 1pk8G1 LYS 413 H -0.09 0.46 -0.11 -0.55 8.42 8.12 1pk8G1 LYS 413 HA 0.00 0.01 0.45 -0.75 4.32 4.02 1pk8G1 LYS 413 HB2 -0.15 0.09 0.18 -0.04 1.87 1.96 1pk8G1 LYS 413 HB3 0.19 -0.02 -0.04 -0.04 1.79 1.88 1pk8G1 LYS 413 HG2 0.03 0.09 0.08 -0.04 1.46 1.61 1pk8G1 LYS 413 HG3 0.12 -0.10 -0.01 -0.04 1.46 1.43 1pk8G1 LYS 413 HD2 0.14 0.01 0.04 -0.04 1.69 1.84 1pk8G1 LYS 413 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 1pk8G1 LYS 413 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1pk8G1 LYS 413 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 1pk8G1 MET 414 H -0.42 0.71 -0.14 -0.55 8.47 8.07 1pk8G1 MET 414 HA -0.38 0.05 0.24 -0.75 4.52 3.68 1pk8G1 MET 414 HB2 -0.30 0.08 0.05 -0.04 2.15 1.93 1pk8G1 MET 414 HB3 -0.26 -0.05 -0.12 -0.04 2.03 1.55 1pk8G1 MET 414 HG2 -1.22 -0.01 -0.13 -0.04 2.63 1.23 1pk8G1 MET 414 HG3 -1.01 0.14 -0.13 -0.04 2.56 1.52 1pk8G1 MET 414 HE3 -0.11 0.01 -0.23 -0.04 2.10 1.72 1pk8G1 THR 415 H -0.16 0.50 -0.27 -0.55 8.28 7.80 1pk8G1 THR 415 HA -0.29 -0.07 0.34 -0.75 4.39 3.62 1pk8G1 THR 415 HB -0.09 0.20 0.16 -0.04 4.32 4.54 1pk8G1 THR 415 HG23 -0.25 -0.04 -0.04 -0.04 1.22 0.85 1pk8G1 GLN 416 H -0.04 0.41 -0.52 -0.55 8.47 7.77 1pk8G1 GLN 416 HA 0.04 -0.01 0.59 -0.75 4.36 4.22 1pk8G1 GLN 416 HB2 0.03 0.16 0.26 -0.04 2.15 2.56 1pk8G1 GLN 416 HB3 0.04 -0.09 0.16 -0.04 2.02 2.09 1pk8G1 GLN 416 HG2 0.03 -0.08 -0.00 -0.04 2.40 2.31 1pk8G1 GLN 416 HG3 0.00 0.21 0.07 -0.04 2.39 2.63 1pk8G1 GLN 416 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 1pk8G1 GLN 416 HE22 0.03 -0.02 0.01 -0.04 7.69 7.66 1pk8G1 ALA 417 H 0.05 0.43 -0.12 -0.55 8.40 8.21 1pk8G1 ALA 417 HA 0.06 -0.04 0.19 -0.75 4.34 3.79 1pk8G1 ALA 417 HB3 0.08 0.12 0.10 -0.04 1.41 1.68