============================================================================= 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 -2.977 22.900 42.259 -99.200 -91.000 TRP 15 1.040 3.705 16.165 39.004 -99.200 -91.000 TRP6 15 1.020 3.265 16.274 36.690 -99.200 -91.000 TYR 18 0.840 -2.329 13.993 36.668 -99.200 -91.000 PHE 19 1.000 5.145 10.359 35.759 -99.200 -91.000 HIS 25 0.900 12.316 -0.915 28.106 -99.200 -91.000 PHE 37 1.000 14.629 23.000 42.099 -99.200 -91.000 HIS 45 0.900 30.091 10.480 47.121 -99.200 -91.000 PHE 50 1.000 22.332 9.767 42.569 -99.200 -91.000 PHE 71 1.000 14.058 11.098 33.035 -99.200 -91.000 HIS 77 0.900 9.671 29.614 37.432 -99.200 -91.000 PHE 79 1.000 19.322 32.815 40.135 -99.200 -91.000 TYR 87 0.840 15.406 26.636 45.615 -99.200 -91.000 TYR 96 0.840 30.297 16.455 40.965 -99.200 -91.000 HIS 106 0.900 23.922 22.684 28.312 -99.200 -91.000 TYR 109 0.840 24.737 26.433 34.848 -99.200 -91.000 PHE 111 1.000 14.961 28.187 29.090 -99.200 -91.000 TRP 116 1.040 22.926 32.023 28.678 -99.200 -91.000 TRP6 116 1.020 24.918 32.822 27.667 -99.200 -91.000 PHE 118 1.000 14.715 39.283 24.446 -99.200 -91.000 HIS 125 0.900 14.442 40.052 14.850 -99.200 -91.000 PHE 133 1.000 11.705 34.167 17.166 -99.200 -91.000 PHE 140 1.000 22.243 42.242 29.759 -99.200 -91.000 TYR 141 0.840 19.482 49.622 29.975 -99.200 -91.000 HIS 144 0.900 24.007 51.778 39.064 -99.200 -91.000 TYR 153 0.840 10.758 57.493 28.745 -99.200 -91.000 HIS 161 0.900 16.149 34.060 35.867 -99.200 -91.000 HIS 163 0.900 11.172 32.800 37.557 -99.200 -91.000 HIS 175 0.900 12.252 64.848 35.326 -99.200 -91.000 PHE 177 1.000 15.332 54.336 31.748 -99.200 -91.000 TYR 190 0.840 20.683 39.808 34.631 -99.200 -91.000 PHE 196 1.000 2.190 49.713 28.499 -99.200 -91.000 TYR 201 0.840 -4.842 38.845 21.401 -99.200 -91.000 TYR 212 0.840 3.710 21.877 17.843 -99.200 -91.000 TYR 215 0.840 -4.534 27.397 26.665 -99.200 -91.000 TRP 224 1.040 1.539 47.340 34.000 -99.200 -91.000 TRP6 224 1.020 3.546 46.250 33.390 -99.200 -91.000 TYR 242 0.840 -0.298 32.209 17.405 -99.200 -91.000 TRP 245 1.040 6.048 33.152 16.338 -99.200 -91.000 TRP6 245 1.020 4.346 34.320 17.497 -99.200 -91.000 PHE 253 1.000 20.334 28.072 26.289 -99.200 -91.000 HIS 265 0.900 -2.436 40.550 18.001 -99.200 -91.000 HIS 272 0.900 5.026 44.334 19.602 -99.200 -91.000 HIS 287 0.900 -7.983 21.310 26.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk8A1 ALA 112 HA 0.01 -0.13 0.23 -0.75 4.34 3.70 1pk8A1 ALA 112 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1pk8A1 ALA 113 H 0.01 0.01 0.08 -0.55 8.40 7.95 1pk8A1 ALA 113 HA 0.01 0.13 0.55 -0.75 4.34 4.29 1pk8A1 ALA 113 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1pk8A1 ARG 114 H 0.01 0.46 0.31 -0.55 8.46 8.68 1pk8A1 ARG 114 HA 0.02 0.11 0.65 -0.75 4.34 4.36 1pk8A1 ARG 114 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 1pk8A1 ARG 114 HB3 0.01 0.01 -0.04 -0.04 1.80 1.75 1pk8A1 ARG 114 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1pk8A1 ARG 114 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 1pk8A1 ARG 114 HD2 0.04 0.01 -0.01 -0.04 3.22 3.23 1pk8A1 ARG 114 HD3 0.05 -0.00 0.00 -0.04 3.22 3.22 1pk8A1 VAL 115 H 0.02 0.20 0.23 -0.55 8.24 8.14 1pk8A1 VAL 115 HA -0.02 0.26 0.88 -0.75 4.13 4.50 1pk8A1 VAL 115 HB 0.02 -0.00 0.17 -0.04 2.12 2.27 1pk8A1 VAL 115 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.69 1pk8A1 VAL 115 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1pk8A1 LEU 116 H -0.07 0.69 0.30 -0.55 8.37 8.74 1pk8A1 LEU 116 HA 0.00 0.23 0.97 -0.75 4.35 4.81 1pk8A1 LEU 116 HB2 -0.21 0.03 -0.17 -0.04 1.64 1.25 1pk8A1 LEU 116 HB3 -0.30 -0.02 -0.01 -0.04 1.64 1.27 1pk8A1 LEU 116 HG -0.27 -0.05 -0.60 -0.04 1.64 0.68 1pk8A1 LEU 116 HD13 -0.02 0.04 -0.37 -0.04 0.93 0.53 1pk8A1 LEU 116 HD23 -0.96 -0.02 -0.21 -0.04 0.89 -0.33 1pk8A1 LEU 117 H -0.01 0.72 0.33 -0.55 8.37 8.86 1pk8A1 LEU 117 HA -0.06 0.18 0.86 -0.75 4.35 4.57 1pk8A1 LEU 117 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.56 1pk8A1 LEU 117 HB3 -0.03 0.07 0.17 -0.04 1.64 1.81 1pk8A1 LEU 117 HG -0.09 -0.06 -0.44 -0.04 1.64 1.01 1pk8A1 LEU 117 HD13 -0.05 0.02 -0.23 -0.04 0.93 0.64 1pk8A1 LEU 117 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1pk8A1 VAL 118 H -0.10 0.74 0.41 -0.55 8.24 8.73 1pk8A1 VAL 118 HA -0.24 0.18 1.07 -0.75 4.13 4.38 1pk8A1 VAL 118 HB -0.15 -0.06 0.15 -0.04 2.12 2.02 1pk8A1 VAL 118 HG13 -0.88 -0.02 -0.19 -0.04 0.97 -0.16 1pk8A1 VAL 118 HG23 -0.29 0.02 -0.17 -0.04 0.95 0.47 1pk8A1 ILE 119 H -0.24 0.76 0.33 -0.55 8.25 8.55 1pk8A1 ILE 119 HA -0.25 0.40 0.91 -0.75 4.18 4.49 1pk8A1 ILE 119 HB -0.46 -0.12 0.30 -0.04 1.89 1.57 1pk8A1 ILE 119 HG12 -0.30 0.06 -0.18 -0.04 1.49 1.03 1pk8A1 ILE 119 HG13 -0.23 0.04 -0.16 -0.04 1.21 0.82 1pk8A1 ILE 119 HG23 -1.30 -0.01 -0.09 -0.04 0.93 -0.52 1pk8A1 ILE 119 HD13 -0.35 -0.01 -0.12 -0.04 0.88 0.37 1pk8A1 ASP 120 H -0.10 0.55 0.18 -0.55 8.40 8.48 1pk8A1 ASP 120 HA -0.06 0.00 0.50 -0.75 4.63 4.32 1pk8A1 ASP 120 HB2 -0.00 0.03 -0.43 -0.04 2.71 2.26 1pk8A1 ASP 120 HB3 0.24 0.08 -0.17 -0.04 2.70 2.81 1pk8A1 GLU 121 H 0.04 0.11 0.10 -0.55 8.60 8.30 1pk8A1 GLU 121 HA 0.03 0.09 0.48 -0.75 4.29 4.14 1pk8A1 GLU 121 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1pk8A1 GLU 121 HB3 0.06 0.01 0.11 -0.04 1.99 2.13 1pk8A1 GLU 121 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 1pk8A1 GLU 121 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 1pk8A1 PRO 122 HA 0.07 0.20 0.41 -0.51 4.44 4.62 1pk8A1 PRO 122 HB2 0.03 0.05 0.00 -0.04 2.28 2.31 1pk8A1 PRO 122 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1pk8A1 PRO 122 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 1pk8A1 PRO 122 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1pk8A1 PRO 122 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1pk8A1 PRO 122 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 1pk8A1 HIS 123 H 0.14 0.03 -0.37 -0.55 8.41 7.66 1pk8A1 HIS 123 HA -0.01 0.06 0.28 -0.75 4.63 4.20 1pk8A1 HIS 123 HB2 -0.00 -0.02 0.04 -0.04 3.26 3.24 1pk8A1 HIS 123 HB3 -0.01 -0.02 -0.03 -0.04 3.20 3.10 1pk8A1 HIS 123 HD2 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1pk8A1 HIS 123 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.57 1pk8A1 THR 124 H 0.10 0.22 -0.37 -0.55 8.28 7.67 1pk8A1 THR 124 HA -0.09 0.15 0.85 -0.75 4.39 4.55 1pk8A1 THR 124 HB -0.16 0.02 0.00 -0.04 4.32 4.15 1pk8A1 THR 124 HG23 -1.12 -0.01 -0.23 -0.04 1.22 -0.19 1pk8A1 ASP 125 H -0.08 0.19 0.02 -0.55 8.40 7.99 1pk8A1 ASP 125 HA 0.05 0.18 0.70 -0.75 4.63 4.81 1pk8A1 ASP 125 HB2 -0.01 0.13 0.03 -0.04 2.71 2.82 1pk8A1 ASP 125 HB3 -0.02 0.01 0.18 -0.04 2.70 2.84 1pk8A1 TRP 126 H 0.24 0.38 -0.05 -0.55 7.97 7.99 1pk8A1 TRP 126 HA 0.29 0.04 0.24 -0.75 4.62 4.44 1pk8A1 TRP 126 HB2 0.13 0.03 -0.02 -0.04 3.23 3.33 1pk8A1 TRP 126 HB3 0.35 0.05 -0.10 -0.04 3.23 3.49 1pk8A1 TRP 126 HD1 0.04 0.10 -0.07 -0.04 7.22 7.25 1pk8A1 TRP 126 HE1 -0.01 -0.01 -0.11 -0.04 10.20 10.03 1pk8A1 TRP 126 HE3 0.13 -0.01 -0.09 -0.04 7.59 7.58 1pk8A1 TRP 126 HZ2 -0.06 0.02 -0.08 -0.04 7.44 7.27 1pk8A1 TRP 126 HZ3 -0.19 0.16 -0.04 -0.04 7.13 7.02 1pk8A1 TRP 126 HH2 -0.12 -0.00 -0.05 -0.04 7.19 6.98 1pk8A1 ALA 127 H 0.26 0.11 -0.28 -0.55 8.40 7.94 1pk8A1 ALA 127 HA 0.23 0.08 0.30 -0.75 4.34 4.20 1pk8A1 ALA 127 HB3 0.10 0.02 0.02 -0.04 1.41 1.52 1pk8A1 LYS 128 H 0.10 0.19 -0.27 -0.55 8.42 7.88 1pk8A1 LYS 128 HA -0.00 0.05 0.38 -0.75 4.32 3.99 1pk8A1 LYS 128 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 1pk8A1 LYS 128 HB3 -0.09 0.20 0.14 -0.04 1.79 2.01 1pk8A1 LYS 128 HG2 -0.43 0.06 -0.47 -0.04 1.46 0.58 1pk8A1 LYS 128 HG3 -0.19 -0.01 -0.02 -0.04 1.46 1.20 1pk8A1 LYS 128 HD2 -0.19 -0.02 -0.00 -0.04 1.69 1.44 1pk8A1 LYS 128 HD3 -0.39 -0.01 -0.02 -0.04 1.68 1.22 1pk8A1 LYS 128 HE2 -0.67 0.02 -0.09 -0.04 2.99 2.20 1pk8A1 LYS 128 HE3 -0.26 0.01 -0.04 -0.04 2.99 2.65 1pk8A1 TYR 129 H 0.24 0.18 -0.20 -0.55 8.29 7.95 1pk8A1 TYR 129 HA -0.06 0.06 0.42 -0.75 4.56 4.23 1pk8A1 TYR 129 HB2 0.04 0.04 0.06 -0.04 3.06 3.16 1pk8A1 TYR 129 HB3 -0.13 0.01 -0.06 -0.04 2.98 2.76 1pk8A1 TYR 129 HD2 -0.21 0.07 -0.13 -0.04 7.15 6.84 1pk8A1 TYR 129 HE2 -0.20 -0.01 -0.04 -0.04 6.85 6.56 1pk8A1 PHE 130 H 0.37 0.41 -0.29 -0.55 8.34 8.29 1pk8A1 PHE 130 HA 0.11 0.11 0.69 -0.75 4.62 4.78 1pk8A1 PHE 130 HB2 0.14 0.04 0.00 -0.04 3.15 3.29 1pk8A1 PHE 130 HB3 0.07 -0.01 0.02 -0.04 3.06 3.09 1pk8A1 PHE 130 HD2 0.19 0.06 -0.10 -0.04 7.28 7.39 1pk8A1 PHE 130 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 1pk8A1 PHE 130 HZ -0.10 -0.00 -0.13 -0.04 7.32 7.06 1pk8A1 LYS 131 H 0.12 0.24 -0.35 -0.55 8.42 7.88 1pk8A1 LYS 131 HA 0.09 -0.05 0.42 -0.75 4.32 4.02 1pk8A1 LYS 131 HB2 0.04 0.01 0.19 -0.04 1.87 2.07 1pk8A1 LYS 131 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1pk8A1 LYS 131 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 1pk8A1 LYS 131 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 1pk8A1 LYS 131 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1pk8A1 LYS 131 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1pk8A1 LYS 131 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1pk8A1 LYS 131 HE3 -0.00 0.04 0.04 -0.04 2.99 3.02 1pk8A1 GLY 132 H 0.05 0.10 0.19 -0.55 8.43 8.23 1pk8A1 GLY 132 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1pk8A1 GLY 132 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1pk8A1 LYS 133 H 0.09 0.49 -0.40 -0.55 8.42 8.04 1pk8A1 LYS 133 HA 0.04 0.03 0.60 -0.75 4.32 4.24 1pk8A1 LYS 133 HB2 0.18 0.11 0.12 -0.04 1.87 2.23 1pk8A1 LYS 133 HB3 0.09 -0.06 -0.05 -0.04 1.79 1.73 1pk8A1 LYS 133 HG2 0.05 0.14 -0.26 -0.04 1.46 1.36 1pk8A1 LYS 133 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1pk8A1 LYS 133 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 1pk8A1 LYS 133 HD3 0.02 0.03 -0.09 -0.04 1.68 1.60 1pk8A1 LYS 133 HE2 -0.01 0.10 -0.07 -0.04 2.99 2.97 1pk8A1 LYS 133 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1pk8A1 LYS 134 H 0.03 0.16 0.14 -0.55 8.42 8.19 1pk8A1 LYS 134 HA 0.03 0.30 0.94 -0.75 4.32 4.83 1pk8A1 LYS 134 HB2 0.03 -0.08 -0.19 -0.04 1.87 1.59 1pk8A1 LYS 134 HB3 0.03 -0.03 -0.49 -0.04 1.79 1.26 1pk8A1 LYS 134 HG2 0.03 -0.02 -0.44 -0.04 1.46 0.98 1pk8A1 LYS 134 HG3 0.03 0.02 -0.69 -0.04 1.46 0.78 1pk8A1 LYS 134 HD2 0.02 -0.04 -0.14 -0.04 1.69 1.49 1pk8A1 LYS 134 HD3 0.02 0.09 -0.15 -0.04 1.68 1.60 1pk8A1 LYS 134 HE2 0.03 -0.08 -0.38 -0.04 2.99 2.52 1pk8A1 LYS 134 HE3 0.02 -0.07 -0.22 -0.04 2.99 2.68 1pk8A1 ILE 135 H 0.01 0.84 0.21 -0.55 8.25 8.76 1pk8A1 ILE 135 HA -0.09 0.12 0.75 -0.75 4.18 4.20 1pk8A1 ILE 135 HB -0.01 0.00 0.12 -0.04 1.89 1.97 1pk8A1 ILE 135 HG12 -0.10 0.06 -0.11 -0.04 1.49 1.30 1pk8A1 ILE 135 HG13 -0.03 -0.03 -0.21 -0.04 1.21 0.89 1pk8A1 ILE 135 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.57 1pk8A1 ILE 135 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.65 1pk8A1 HIS 136 H -0.13 0.23 0.16 -0.55 8.41 8.13 1pk8A1 HIS 136 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1pk8A1 HIS 136 HB2 0.01 0.22 -0.01 -0.04 3.26 3.44 1pk8A1 HIS 136 HB3 0.01 -0.01 0.25 -0.04 3.20 3.40 1pk8A1 HIS 136 HD2 0.01 -0.03 0.07 -0.04 6.97 6.98 1pk8A1 HIS 136 HE1 0.01 0.10 0.09 -0.04 7.75 7.91 1pk8A1 GLY 137 H 0.04 0.14 -0.78 -0.55 8.43 7.29 1pk8A1 GLY 137 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 1pk8A1 GLY 137 HA3 0.05 0.15 0.51 -0.51 4.01 4.21 1pk8A1 GLU 138 H 0.07 0.19 -0.46 -0.55 8.60 7.85 1pk8A1 GLU 138 HA 0.03 0.23 0.98 -0.75 4.29 4.78 1pk8A1 GLU 138 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 1pk8A1 GLU 138 HB3 0.03 -0.00 -0.10 -0.04 1.99 1.87 1pk8A1 GLU 138 HG2 0.05 0.05 -0.10 -0.04 2.34 2.29 1pk8A1 GLU 138 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.25 1pk8A1 ILE 139 H 0.06 0.38 0.12 -0.55 8.25 8.26 1pk8A1 ILE 139 HA 0.03 0.15 0.67 -0.75 4.18 4.28 1pk8A1 ILE 139 HB 0.05 -0.08 0.22 -0.04 1.89 2.04 1pk8A1 ILE 139 HG12 0.07 0.06 0.04 -0.04 1.49 1.62 1pk8A1 ILE 139 HG13 0.05 0.01 -0.03 -0.04 1.21 1.20 1pk8A1 ILE 139 HG23 0.03 0.07 -0.02 -0.04 0.93 0.97 1pk8A1 ILE 139 HD13 0.14 -0.06 0.05 -0.04 0.88 0.97 1pk8A1 ASP 140 H 0.02 0.16 0.14 -0.55 8.40 8.18 1pk8A1 ASP 140 HA 0.03 0.18 0.63 -0.75 4.63 4.72 1pk8A1 ASP 140 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1pk8A1 ASP 140 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1pk8A1 ILE 141 H 0.03 0.29 0.19 -0.55 8.25 8.21 1pk8A1 ILE 141 HA -0.02 0.28 1.00 -0.75 4.18 4.69 1pk8A1 ILE 141 HB 0.05 0.08 0.12 -0.04 1.89 2.11 1pk8A1 ILE 141 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.29 1pk8A1 ILE 141 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.94 1pk8A1 ILE 141 HG23 -0.17 -0.02 -0.28 -0.04 0.93 0.42 1pk8A1 ILE 141 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.69 1pk8A1 LYS 142 H -0.02 0.68 0.19 -0.55 8.42 8.71 1pk8A1 LYS 142 HA 0.00 0.09 0.79 -0.75 4.32 4.45 1pk8A1 LYS 142 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.75 1pk8A1 LYS 142 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.76 1pk8A1 LYS 142 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 1pk8A1 LYS 142 HG3 -0.01 -0.04 -0.33 -0.04 1.46 1.04 1pk8A1 LYS 142 HD2 0.01 -0.06 0.04 -0.04 1.69 1.65 1pk8A1 LYS 142 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1pk8A1 LYS 142 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1pk8A1 LYS 142 HE3 0.00 0.01 -0.16 -0.04 2.99 2.80 1pk8A1 VAL 143 H 0.01 0.15 0.12 -0.55 8.24 7.97 1pk8A1 VAL 143 HA -0.09 0.30 0.98 -0.75 4.13 4.57 1pk8A1 VAL 143 HB 0.06 -0.08 0.08 -0.04 2.12 2.14 1pk8A1 VAL 143 HG13 0.07 -0.03 -0.33 -0.04 0.97 0.64 1pk8A1 VAL 143 HG23 -0.12 0.03 -0.20 -0.04 0.95 0.62 1pk8A1 GLU 144 H -0.05 0.76 0.40 -0.55 8.60 9.16 1pk8A1 GLU 144 HA 0.01 0.12 0.79 -0.75 4.29 4.45 1pk8A1 GLU 144 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.03 1pk8A1 GLU 144 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 1pk8A1 GLU 144 HG2 -0.01 -0.01 -0.36 -0.04 2.34 1.92 1pk8A1 GLU 144 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.12 1pk8A1 GLN 145 H 0.02 0.27 0.18 -0.55 8.47 8.39 1pk8A1 GLN 145 HA -0.02 0.32 1.03 -0.75 4.36 4.94 1pk8A1 GLN 145 HB2 0.11 -0.06 -0.16 -0.04 2.15 2.00 1pk8A1 GLN 145 HB3 0.09 -0.05 0.03 -0.04 2.02 2.05 1pk8A1 GLN 145 HG2 0.08 0.04 -0.22 -0.04 2.40 2.26 1pk8A1 GLN 145 HG3 0.09 0.11 0.06 -0.04 2.39 2.60 1pk8A1 GLN 145 HE21 0.24 0.56 0.10 -0.04 6.97 7.83 1pk8A1 GLN 145 HE22 0.17 0.06 -0.34 -0.04 7.69 7.54 1pk8A1 ALA 146 H -0.06 0.56 0.41 -0.55 8.40 8.77 1pk8A1 ALA 146 HA -0.01 0.05 0.51 -0.75 4.34 4.13 1pk8A1 ALA 146 HB3 -0.03 0.04 -0.07 -0.04 1.41 1.32 1pk8A1 GLU 147 H -0.04 0.13 0.16 -0.55 8.60 8.31 1pk8A1 GLU 147 HA -0.16 0.11 0.64 -0.75 4.29 4.13 1pk8A1 GLU 147 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 1pk8A1 GLU 147 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 1pk8A1 GLU 147 HG2 -0.02 0.06 -0.39 -0.04 2.34 1.95 1pk8A1 GLU 147 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1pk8A1 PHE 148 H -0.20 0.14 0.07 -0.55 8.34 7.80 1pk8A1 PHE 148 HA -0.26 0.12 0.33 -0.75 4.62 4.05 1pk8A1 PHE 148 HB2 -0.79 -0.04 0.08 -0.04 3.15 2.37 1pk8A1 PHE 148 HB3 -2.03 0.08 -0.08 -0.04 3.06 0.98 1pk8A1 PHE 148 HD2 -0.13 0.04 -0.09 -0.04 7.28 7.06 1pk8A1 PHE 148 HE2 0.02 0.07 -0.28 -0.04 7.38 7.14 1pk8A1 PHE 148 HZ 0.02 0.00 -0.09 -0.04 7.32 7.21 1pk8A1 SER 149 H -0.12 0.01 -0.22 -0.55 8.46 7.58 1pk8A1 SER 149 HA 0.15 0.13 0.36 -0.75 4.49 4.38 1pk8A1 SER 149 HB2 0.11 0.04 0.06 -0.04 3.95 4.13 1pk8A1 SER 149 HB3 0.19 0.04 0.08 -0.04 3.93 4.20 1pk8A1 ASP 150 H -0.01 0.33 -0.51 -0.55 8.40 7.66 1pk8A1 ASP 150 HA 0.04 0.21 0.94 -0.75 4.63 5.05 1pk8A1 ASP 150 HB2 0.00 -0.02 0.14 -0.04 2.71 2.80 1pk8A1 ASP 150 HB3 0.01 0.06 0.32 -0.04 2.70 3.06 1pk8A1 LEU 151 H 0.04 0.49 -0.11 -0.55 8.37 8.24 1pk8A1 LEU 151 HA 0.03 0.38 1.22 -0.75 4.35 5.22 1pk8A1 LEU 151 HB2 0.07 0.00 0.08 -0.04 1.64 1.76 1pk8A1 LEU 151 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1pk8A1 LEU 151 HG -0.04 0.03 -0.33 -0.04 1.64 1.26 1pk8A1 LEU 151 HD13 -0.09 -0.04 -0.25 -0.04 0.93 0.51 1pk8A1 LEU 151 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.72 1pk8A1 ASN 152 H 0.04 0.66 0.42 -0.55 8.53 9.11 1pk8A1 ASN 152 HA 0.06 0.08 0.57 -0.75 4.76 4.71 1pk8A1 ASN 152 HB2 0.04 0.04 -0.24 -0.04 2.88 2.68 1pk8A1 ASN 152 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.70 1pk8A1 ASN 152 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1pk8A1 ASN 152 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1pk8A1 LEU 153 H 0.02 0.30 0.25 -0.55 8.37 8.40 1pk8A1 LEU 153 HA 0.04 0.12 0.68 -0.75 4.35 4.44 1pk8A1 LEU 153 HB2 0.09 0.14 0.14 -0.04 1.64 1.96 1pk8A1 LEU 153 HB3 0.07 0.06 -0.03 -0.04 1.64 1.70 1pk8A1 LEU 153 HG 0.03 -0.13 -0.14 -0.04 1.64 1.36 1pk8A1 LEU 153 HD13 -0.02 0.01 -0.42 -0.04 0.93 0.46 1pk8A1 LEU 153 HD23 0.04 0.02 -0.17 -0.04 0.89 0.75 1pk8A1 VAL 154 H 0.04 0.61 0.36 -0.55 8.24 8.70 1pk8A1 VAL 154 HA -0.09 0.11 0.75 -0.75 4.13 4.14 1pk8A1 VAL 154 HB -0.03 0.02 -0.06 -0.04 2.12 2.01 1pk8A1 VAL 154 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 1pk8A1 VAL 154 HG23 -0.19 0.00 -0.09 -0.04 0.95 0.63 1pk8A1 ALA 155 H -0.21 0.20 0.13 -0.55 8.40 7.97 1pk8A1 ALA 155 HA 0.01 0.24 1.06 -0.75 4.34 4.89 1pk8A1 ALA 155 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.28 1pk8A1 HIS 156 H 0.12 0.86 0.23 -0.55 8.41 9.08 1pk8A1 HIS 156 HA 0.17 0.11 0.86 -0.75 4.63 5.02 1pk8A1 HIS 156 HB2 0.11 0.03 0.07 -0.04 3.26 3.43 1pk8A1 HIS 156 HB3 0.09 -0.13 0.07 -0.04 3.20 3.18 1pk8A1 HIS 156 HD2 0.08 -0.06 -0.38 -0.04 6.97 6.56 1pk8A1 HIS 156 HE1 0.03 0.00 -0.10 -0.04 7.75 7.63 1pk8A1 ALA 157 H 0.24 0.13 0.17 -0.55 8.40 8.39 1pk8A1 ALA 157 HA -0.05 0.22 0.42 -0.75 4.34 4.17 1pk8A1 ALA 157 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 1pk8A1 ASN 158 H 0.12 -0.03 -0.24 -0.55 8.53 7.84 1pk8A1 ASN 158 HA 0.03 0.15 0.47 -0.75 4.76 4.66 1pk8A1 ASN 158 HB2 0.03 0.05 0.15 -0.04 2.88 3.07 1pk8A1 ASN 158 HB3 0.03 -0.02 0.09 -0.04 2.79 2.84 1pk8A1 ASN 158 HD21 -0.13 0.01 -0.01 -0.04 7.03 6.86 1pk8A1 ASN 158 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1pk8A1 GLY 159 H 0.12 0.47 -0.60 -0.55 8.43 7.87 1pk8A1 GLY 159 HA2 0.09 0.15 0.31 -0.51 4.01 4.05 1pk8A1 GLY 159 HA3 0.10 0.15 0.82 -0.51 4.01 4.56 1pk8A1 GLY 160 H 0.17 -0.07 -0.34 -0.55 8.43 7.65 1pk8A1 GLY 160 HA2 0.18 0.10 0.42 -0.51 4.01 4.20 1pk8A1 GLY 160 HA3 0.23 -0.07 0.28 -0.51 4.01 3.93 1pk8A1 PHE 161 H 0.04 0.25 0.26 -0.55 8.34 8.34 1pk8A1 PHE 161 HA -0.01 -0.00 0.40 -0.75 4.62 4.26 1pk8A1 PHE 161 HB2 -0.02 0.07 0.33 -0.04 3.15 3.49 1pk8A1 PHE 161 HB3 0.03 0.20 -0.01 -0.04 3.06 3.25 1pk8A1 PHE 161 HD2 0.02 0.13 -0.16 -0.04 7.28 7.23 1pk8A1 PHE 161 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.27 1pk8A1 PHE 161 HZ 0.01 0.33 -0.11 -0.04 7.32 7.51 1pk8A1 SER 162 H 0.13 0.49 0.37 -0.55 8.46 8.90 1pk8A1 SER 162 HA -0.22 0.27 0.86 -0.75 4.49 4.65 1pk8A1 SER 162 HB2 -0.06 0.04 -0.14 -0.04 3.95 3.75 1pk8A1 SER 162 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.82 1pk8A1 VAL 163 H -0.01 0.83 0.43 -0.55 8.24 8.94 1pk8A1 VAL 163 HA 0.08 0.17 1.15 -0.75 4.13 4.77 1pk8A1 VAL 163 HB 0.06 -0.03 0.11 -0.04 2.12 2.22 1pk8A1 VAL 163 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 1pk8A1 VAL 163 HG23 0.20 0.00 -0.09 -0.04 0.95 1.01 1pk8A1 ASP 164 H 0.03 0.67 0.24 -0.55 8.40 8.80 1pk8A1 ASP 164 HA 0.01 0.18 0.92 -0.75 4.63 4.99 1pk8A1 ASP 164 HB2 0.02 -0.06 -0.05 -0.04 2.71 2.58 1pk8A1 ASP 164 HB3 0.02 0.01 -0.16 -0.04 2.70 2.52 1pk8A1 MET 165 H 0.01 0.65 0.30 -0.55 8.47 8.88 1pk8A1 MET 165 HA 0.01 0.36 1.11 -0.75 4.52 5.25 1pk8A1 MET 165 HB2 0.00 -0.05 -0.09 -0.04 2.15 1.97 1pk8A1 MET 165 HB3 0.00 0.03 0.15 -0.04 2.03 2.17 1pk8A1 MET 165 HG2 0.00 0.10 -0.34 -0.04 2.63 2.36 1pk8A1 MET 165 HG3 -0.00 -0.02 -0.04 -0.04 2.56 2.45 1pk8A1 MET 165 HE3 -0.01 -0.04 -0.18 -0.04 2.10 1.83 1pk8A1 GLU 166 H 0.02 0.71 0.33 -0.55 8.60 9.11 1pk8A1 GLU 166 HA 0.01 0.13 0.74 -0.75 4.29 4.42 1pk8A1 GLU 166 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1pk8A1 GLU 166 HB3 0.02 -0.07 0.09 -0.04 1.99 1.99 1pk8A1 GLU 166 HG2 0.02 0.04 -0.14 -0.04 2.34 2.21 1pk8A1 GLU 166 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.16 1pk8A1 VAL 167 H 0.01 1.06 0.47 -0.55 8.24 9.23 1pk8A1 VAL 167 HA 0.01 0.12 0.91 -0.75 4.13 4.42 1pk8A1 VAL 167 HB 0.01 0.04 0.05 -0.04 2.12 2.18 1pk8A1 VAL 167 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1pk8A1 VAL 167 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1pk8A1 LEU 168 H 0.01 0.19 0.09 -0.55 8.37 8.11 1pk8A1 LEU 168 HA 0.01 0.21 0.73 -0.75 4.35 4.55 1pk8A1 LEU 168 HB2 0.01 -0.01 0.23 -0.04 1.64 1.84 1pk8A1 LEU 168 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1pk8A1 LEU 168 HG 0.01 0.00 -0.04 -0.04 1.64 1.58 1pk8A1 LEU 168 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1pk8A1 LEU 168 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1pk8A1 ARG 169 H 0.01 0.46 0.03 -0.55 8.46 8.41 1pk8A1 ARG 169 HA 0.01 0.11 0.75 -0.75 4.34 4.45 1pk8A1 ARG 169 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 1pk8A1 ARG 169 HB3 0.00 0.01 0.08 -0.04 1.80 1.86 1pk8A1 ARG 169 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1pk8A1 ARG 169 HG3 0.01 -0.04 -0.16 -0.04 1.67 1.44 1pk8A1 ARG 169 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1pk8A1 ARG 169 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1pk8A1 ASN 170 H 0.01 0.28 0.01 -0.55 8.53 8.28 1pk8A1 ASN 170 HA 0.00 0.03 0.30 -0.75 4.76 4.34 1pk8A1 ASN 170 HB2 0.00 0.18 0.19 -0.04 2.88 3.22 1pk8A1 ASN 170 HB3 0.00 -0.01 0.19 -0.04 2.79 2.94 1pk8A1 ASN 170 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 1pk8A1 ASN 170 HD22 0.00 0.05 -0.09 -0.04 7.74 7.67 1pk8A1 GLY 171 H 0.01 0.09 -0.26 -0.55 8.43 7.72 1pk8A1 GLY 171 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 1pk8A1 GLY 171 HA3 0.01 0.18 0.61 -0.51 4.01 4.29 1pk8A1 VAL 172 H 0.01 0.36 -0.63 -0.55 8.24 7.42 1pk8A1 VAL 172 HA 0.01 0.05 0.47 -0.75 4.13 3.90 1pk8A1 VAL 172 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1pk8A1 VAL 172 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1pk8A1 VAL 172 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1pk8A1 LYS 173 H 0.01 0.15 0.15 -0.55 8.42 8.17 1pk8A1 LYS 173 HA 0.01 0.09 0.58 -0.75 4.32 4.24 1pk8A1 LYS 173 HB2 0.01 -0.03 0.20 -0.04 1.87 2.01 1pk8A1 LYS 173 HB3 0.01 0.02 -0.00 -0.04 1.79 1.77 1pk8A1 LYS 173 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1pk8A1 LYS 173 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 1pk8A1 LYS 173 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1pk8A1 LYS 173 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1pk8A1 LYS 173 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pk8A1 LYS 173 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1pk8A1 VAL 174 H 0.01 0.61 0.44 -0.55 8.24 8.75 1pk8A1 VAL 174 HA 0.01 0.14 0.92 -0.75 4.13 4.44 1pk8A1 VAL 174 HB 0.01 -0.05 0.11 -0.04 2.12 2.14 1pk8A1 VAL 174 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1pk8A1 VAL 174 HG23 0.01 0.04 -0.12 -0.04 0.95 0.83 1pk8A1 VAL 175 H 0.01 0.18 0.18 -0.55 8.24 8.06 1pk8A1 VAL 175 HA 0.01 0.33 0.94 -0.75 4.13 4.65 1pk8A1 VAL 175 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1pk8A1 VAL 175 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1pk8A1 VAL 175 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1pk8A1 ARG 176 H 0.01 0.69 0.34 -0.55 8.46 8.95 1pk8A1 ARG 176 HA 0.00 0.13 0.95 -0.75 4.34 4.67 1pk8A1 ARG 176 HB2 -0.00 0.05 0.03 -0.04 1.90 1.94 1pk8A1 ARG 176 HB3 0.00 -0.03 -0.07 -0.04 1.80 1.67 1pk8A1 ARG 176 HG2 0.00 0.10 0.09 -0.04 1.67 1.82 1pk8A1 ARG 176 HG3 0.00 -0.03 0.04 -0.04 1.67 1.63 1pk8A1 ARG 176 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1pk8A1 ARG 176 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1pk8A1 SER 177 H -0.01 0.14 0.17 -0.55 8.46 8.21 1pk8A1 SER 177 HA -0.00 0.38 1.14 -0.75 4.49 5.25 1pk8A1 SER 177 HB2 -0.02 0.02 0.00 -0.04 3.95 3.91 1pk8A1 SER 177 HB3 -0.01 -0.06 -0.06 -0.04 3.93 3.76 1pk8A1 LEU 178 H -0.02 0.64 0.46 -0.55 8.37 8.90 1pk8A1 LEU 178 HA -0.04 0.15 0.74 -0.75 4.35 4.45 1pk8A1 LEU 178 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1pk8A1 LEU 178 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.54 1pk8A1 LEU 178 HG 0.01 0.01 0.01 -0.04 1.64 1.63 1pk8A1 LEU 178 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1pk8A1 LEU 178 HD23 -0.00 -0.04 -0.21 -0.04 0.89 0.60 1pk8A1 LYS 179 H -0.06 0.17 -0.01 -0.55 8.42 7.97 1pk8A1 LYS 179 HA -0.34 0.16 0.79 -0.75 4.32 4.17 1pk8A1 LYS 179 HB2 -0.27 -0.05 -0.04 -0.04 1.87 1.47 1pk8A1 LYS 179 HB3 -0.15 -0.03 0.21 -0.04 1.79 1.77 1pk8A1 LYS 179 HG2 -0.35 0.08 -0.01 -0.04 1.46 1.14 1pk8A1 LYS 179 HG3 -1.42 0.12 0.08 -0.04 1.46 0.19 1pk8A1 LYS 179 HD2 -0.26 -0.06 0.06 -0.04 1.69 1.39 1pk8A1 LYS 179 HD3 -0.15 -0.04 0.04 -0.04 1.68 1.49 1pk8A1 LYS 179 HE2 -0.41 0.01 0.14 -0.04 2.99 2.69 1pk8A1 LYS 179 HE3 -0.09 -0.10 0.05 -0.04 2.99 2.80 1pk8A1 PRO 180 HA 0.06 -0.03 0.39 -0.51 4.44 4.36 1pk8A1 PRO 180 HB2 0.09 0.08 -0.10 -0.04 2.28 2.32 1pk8A1 PRO 180 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 1pk8A1 PRO 180 HG2 0.10 0.03 -0.06 -0.04 2.03 2.07 1pk8A1 PRO 180 HG3 0.05 -0.04 -0.08 -0.04 2.03 1.93 1pk8A1 PRO 180 HD2 0.48 0.17 0.02 -0.04 3.68 4.31 1pk8A1 PRO 180 HD3 0.10 0.12 -0.28 -0.04 3.65 3.55 1pk8A1 ASP 181 H 0.08 0.68 0.47 -0.55 8.40 9.08 1pk8A1 ASP 181 HA 0.13 0.18 0.79 -0.75 4.63 4.97 1pk8A1 ASP 181 HB2 0.09 -0.01 0.14 -0.04 2.71 2.89 1pk8A1 ASP 181 HB3 0.11 0.02 0.15 -0.04 2.70 2.94 1pk8A1 PHE 182 H 0.12 0.21 0.25 -0.55 8.34 8.37 1pk8A1 PHE 182 HA -0.02 0.32 0.62 -0.75 4.62 4.78 1pk8A1 PHE 182 HB2 -0.03 0.04 -0.39 -0.04 3.15 2.72 1pk8A1 PHE 182 HB3 -0.08 -0.13 -0.13 -0.04 3.06 2.68 1pk8A1 PHE 182 HD2 -0.05 0.01 -0.20 -0.04 7.28 7.00 1pk8A1 PHE 182 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.13 1pk8A1 PHE 182 HZ -0.01 -0.02 -0.25 -0.04 7.32 7.00 1pk8A1 VAL 183 H -0.53 0.53 0.25 -0.55 8.24 7.94 1pk8A1 VAL 183 HA -0.01 0.30 1.03 -0.75 4.13 4.70 1pk8A1 VAL 183 HB -0.08 0.01 -0.19 -0.04 2.12 1.83 1pk8A1 VAL 183 HG13 -0.16 0.05 -0.11 -0.04 0.97 0.71 1pk8A1 VAL 183 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.65 1pk8A1 LEU 184 H -0.10 0.70 0.39 -0.55 8.37 8.81 1pk8A1 LEU 184 HA -0.03 0.21 0.99 -0.75 4.35 4.76 1pk8A1 LEU 184 HB2 -0.11 0.03 -0.04 -0.04 1.64 1.48 1pk8A1 LEU 184 HB3 -0.28 -0.06 0.15 -0.04 1.64 1.41 1pk8A1 LEU 184 HG -0.38 -0.06 -0.36 -0.04 1.64 0.80 1pk8A1 LEU 184 HD13 -0.13 0.06 -0.01 -0.04 0.93 0.81 1pk8A1 LEU 184 HD23 -0.83 -0.01 -0.12 -0.04 0.89 -0.12 1pk8A1 ILE 185 H -0.08 0.75 0.32 -0.55 8.25 8.69 1pk8A1 ILE 185 HA -0.17 0.05 1.09 -0.75 4.18 4.39 1pk8A1 ILE 185 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 1pk8A1 ILE 185 HG12 -0.07 -0.00 -0.15 -0.04 1.49 1.23 1pk8A1 ILE 185 HG13 -0.05 0.01 -0.30 -0.04 1.21 0.82 1pk8A1 ILE 185 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.85 1pk8A1 ILE 185 HD13 0.10 0.01 -0.11 -0.04 0.88 0.83 1pk8A1 ARG 186 H -0.18 0.53 0.33 -0.55 8.46 8.59 1pk8A1 ARG 186 HA -0.07 0.41 0.90 -0.75 4.34 4.84 1pk8A1 ARG 186 HB2 -0.07 0.08 0.09 -0.04 1.90 1.96 1pk8A1 ARG 186 HB3 0.02 -0.07 0.11 -0.04 1.80 1.82 1pk8A1 ARG 186 HG2 -0.26 -0.05 -0.37 -0.04 1.67 0.94 1pk8A1 ARG 186 HG3 -0.21 -0.07 -0.12 -0.04 1.67 1.22 1pk8A1 ARG 186 HD2 -0.04 0.35 0.05 -0.04 3.22 3.54 1pk8A1 ARG 186 HD3 -0.06 -0.07 -0.08 -0.04 3.22 2.97 1pk8A1 GLN 187 H -0.12 0.08 0.10 -0.55 8.47 7.98 1pk8A1 GLN 187 HA -0.14 0.16 0.79 -0.75 4.36 4.41 1pk8A1 GLN 187 HB2 -0.16 0.02 -0.10 -0.04 2.15 1.87 1pk8A1 GLN 187 HB3 -0.06 0.01 -0.09 -0.04 2.02 1.83 1pk8A1 GLN 187 HG2 0.22 0.15 -0.03 -0.04 2.40 2.70 1pk8A1 GLN 187 HG3 -0.00 0.01 0.08 -0.04 2.39 2.43 1pk8A1 GLN 187 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 1pk8A1 GLN 187 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 1pk8A1 HIS 188 H -0.14 0.12 0.11 -0.55 8.41 7.95 1pk8A1 HIS 188 HA 0.09 0.05 0.49 -0.75 4.63 4.51 1pk8A1 HIS 188 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.28 1pk8A1 HIS 188 HB3 -0.07 0.10 0.02 -0.04 3.20 3.21 1pk8A1 HIS 188 HD2 -0.24 -0.03 0.02 -0.04 6.97 6.68 1pk8A1 HIS 188 HE1 -0.06 0.01 -0.11 -0.04 7.75 7.54 1pk8A1 ALA 189 H 0.30 0.17 0.14 -0.55 8.40 8.46 1pk8A1 ALA 189 HA -0.22 0.08 0.39 -0.75 4.34 3.84 1pk8A1 ALA 189 HB3 0.08 0.02 -0.02 -0.04 1.41 1.44 1pk8A1 PHE 190 H 0.38 0.10 -0.19 -0.55 8.34 8.07 1pk8A1 PHE 190 HA 0.00 0.29 1.01 -0.75 4.62 5.17 1pk8A1 PHE 190 HB2 -0.07 -0.06 -0.19 -0.04 3.15 2.79 1pk8A1 PHE 190 HB3 -0.04 0.00 0.03 -0.04 3.06 3.01 1pk8A1 PHE 190 HD2 -0.33 -0.01 0.11 -0.04 7.28 7.01 1pk8A1 PHE 190 HE2 -0.10 -0.04 0.02 -0.04 7.38 7.22 1pk8A1 PHE 190 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 1pk8A1 SER 191 H -0.70 0.43 0.11 -0.55 8.46 7.75 1pk8A1 SER 191 HA -0.24 0.21 0.60 -0.75 4.49 4.30 1pk8A1 SER 191 HB2 0.15 0.05 0.00 -0.04 3.95 4.11 1pk8A1 SER 191 HB3 -0.06 0.02 0.04 -0.04 3.93 3.89 1pk8A1 MET 192 H -0.33 0.60 0.32 -0.55 8.47 8.52 1pk8A1 MET 192 HA -0.35 0.11 0.63 -0.75 4.52 4.16 1pk8A1 MET 192 HB2 -0.17 0.04 0.13 -0.04 2.15 2.10 1pk8A1 MET 192 HB3 -0.14 0.04 0.13 -0.04 2.03 2.03 1pk8A1 MET 192 HG2 -0.05 0.05 0.09 -0.04 2.63 2.69 1pk8A1 MET 192 HG3 -0.22 -0.01 0.06 -0.04 2.56 2.35 1pk8A1 MET 192 HE3 0.06 0.01 0.08 -0.04 2.10 2.21 1pk8A1 ALA 193 H -0.17 -0.04 -0.34 -0.55 8.40 7.29 1pk8A1 ALA 193 HA -0.08 0.10 0.53 -0.75 4.34 4.14 1pk8A1 ALA 193 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.34 1pk8A1 ARG 194 H -0.05 0.09 0.13 -0.55 8.46 8.08 1pk8A1 ARG 194 HA -0.06 0.04 0.38 -0.75 4.34 3.95 1pk8A1 ARG 194 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.95 1pk8A1 ARG 194 HB3 -0.02 0.04 -0.04 -0.04 1.80 1.73 1pk8A1 ARG 194 HG2 -0.03 0.02 0.09 -0.04 1.67 1.71 1pk8A1 ARG 194 HG3 -0.03 0.02 0.10 -0.04 1.67 1.71 1pk8A1 ARG 194 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1pk8A1 ARG 194 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1pk8A1 ASN 195 H -0.07 0.12 0.20 -0.55 8.53 8.24 1pk8A1 ASN 195 HA -0.10 0.01 0.38 -0.75 4.76 4.29 1pk8A1 ASN 195 HB2 0.01 0.21 -0.18 -0.04 2.88 2.87 1pk8A1 ASN 195 HB3 0.04 -0.01 0.22 -0.04 2.79 3.00 1pk8A1 ASN 195 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1pk8A1 ASN 195 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1pk8A1 GLY 196 H -0.17 0.40 -0.19 -0.55 8.43 7.92 1pk8A1 GLY 196 HA2 -0.17 0.17 0.79 -0.51 4.01 4.29 1pk8A1 GLY 196 HA3 -0.13 -0.02 0.24 -0.51 4.01 3.59 1pk8A1 ASP 197 H -0.37 0.06 -0.17 -0.55 8.40 7.38 1pk8A1 ASP 197 HA 0.13 0.09 0.92 -0.75 4.63 5.01 1pk8A1 ASP 197 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 1pk8A1 ASP 197 HB3 -0.09 0.00 0.24 -0.04 2.70 2.80 1pk8A1 TYR 198 H -0.06 0.79 0.33 -0.55 8.29 8.80 1pk8A1 TYR 198 HA -0.12 0.18 0.93 -0.75 4.56 4.80 1pk8A1 TYR 198 HB2 -0.78 0.15 0.15 -0.04 3.06 2.54 1pk8A1 TYR 198 HB3 -0.80 -0.09 0.17 -0.04 2.98 2.21 1pk8A1 TYR 198 HD2 -0.08 0.10 -0.11 -0.04 7.15 7.01 1pk8A1 TYR 198 HE2 0.08 0.03 -0.11 -0.04 6.85 6.81 1pk8A1 ARG 199 H -0.02 0.14 -0.06 -0.55 8.46 7.97 1pk8A1 ARG 199 HA -0.05 0.07 0.39 -0.75 4.34 4.00 1pk8A1 ARG 199 HB2 -0.15 0.00 0.08 -0.04 1.90 1.79 1pk8A1 ARG 199 HB3 -0.16 0.04 0.03 -0.04 1.80 1.67 1pk8A1 ARG 199 HG2 -0.30 0.03 0.01 -0.04 1.67 1.38 1pk8A1 ARG 199 HG3 -0.17 -0.03 0.09 -0.04 1.67 1.52 1pk8A1 ARG 199 HD2 -1.64 0.05 0.03 -0.04 3.22 1.62 1pk8A1 ARG 199 HD3 -0.68 -0.01 0.03 -0.04 3.22 2.52 1pk8A1 SER 200 H -0.02 0.17 -0.22 -0.55 8.46 7.85 1pk8A1 SER 200 HA 0.00 0.08 0.39 -0.75 4.49 4.20 1pk8A1 SER 200 HB2 -0.01 0.05 0.05 -0.04 3.95 3.99 1pk8A1 SER 200 HB3 -0.02 0.02 0.07 -0.04 3.93 3.97 1pk8A1 LEU 201 H 0.02 0.27 -0.36 -0.55 8.37 7.75 1pk8A1 LEU 201 HA 0.05 0.07 0.45 -0.75 4.35 4.16 1pk8A1 LEU 201 HB2 0.03 0.16 0.10 -0.04 1.64 1.89 1pk8A1 LEU 201 HB3 0.17 -0.01 -0.05 -0.04 1.64 1.71 1pk8A1 LEU 201 HG 0.12 -0.06 0.05 -0.04 1.64 1.71 1pk8A1 LEU 201 HD13 0.20 0.04 -0.01 -0.04 0.93 1.12 1pk8A1 LEU 201 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 1pk8A1 VAL 202 H 0.02 0.34 -0.13 -0.55 8.24 7.92 1pk8A1 VAL 202 HA 0.09 0.04 0.39 -0.75 4.13 3.89 1pk8A1 VAL 202 HB 0.08 0.14 0.16 -0.04 2.12 2.46 1pk8A1 VAL 202 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 1pk8A1 VAL 202 HG23 0.07 0.02 -0.03 -0.04 0.95 0.96 1pk8A1 ILE 203 H 0.05 0.51 -0.15 -0.55 8.25 8.12 1pk8A1 ILE 203 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1pk8A1 ILE 203 HB 0.02 0.07 0.15 -0.04 1.89 2.08 1pk8A1 ILE 203 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 1pk8A1 ILE 203 HG13 0.14 0.11 0.02 -0.04 1.21 1.45 1pk8A1 ILE 203 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1pk8A1 ILE 203 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 1pk8A1 GLY 204 H 0.01 0.55 -0.25 -0.55 8.43 8.19 1pk8A1 GLY 204 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 1pk8A1 GLY 204 HA3 -0.03 0.05 0.26 -0.51 4.01 3.78 1pk8A1 LEU 205 H 0.01 0.59 -0.18 -0.55 8.37 8.25 1pk8A1 LEU 205 HA -0.10 0.05 0.33 -0.75 4.35 3.88 1pk8A1 LEU 205 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1pk8A1 LEU 205 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.52 1pk8A1 LEU 205 HG 0.05 0.20 -0.01 -0.04 1.64 1.84 1pk8A1 LEU 205 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.79 1pk8A1 LEU 205 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 1pk8A1 GLN 206 H -0.01 0.43 -0.29 -0.55 8.47 8.06 1pk8A1 GLN 206 HA -0.06 0.05 0.42 -0.75 4.36 4.01 1pk8A1 GLN 206 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1pk8A1 GLN 206 HB3 -0.02 0.11 0.13 -0.04 2.02 2.20 1pk8A1 GLN 206 HG2 -0.06 -0.05 -0.06 -0.04 2.40 2.19 1pk8A1 GLN 206 HG3 -0.06 0.05 -0.15 -0.04 2.39 2.19 1pk8A1 GLN 206 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.84 1pk8A1 GLN 206 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1pk8A1 TYR 207 H 0.09 0.61 -0.10 -0.55 8.29 8.35 1pk8A1 TYR 207 HA -0.07 -0.03 0.35 -0.75 4.56 4.06 1pk8A1 TYR 207 HB2 -0.06 0.07 0.09 -0.04 3.06 3.11 1pk8A1 TYR 207 HB3 -0.07 0.12 0.07 -0.04 2.98 3.05 1pk8A1 TYR 207 HD2 -0.05 0.02 -0.25 -0.04 7.15 6.82 1pk8A1 TYR 207 HE2 -0.01 -0.08 -0.17 -0.04 6.85 6.55 1pk8A1 ALA 208 H -0.04 0.37 -0.45 -0.55 8.40 7.73 1pk8A1 ALA 208 HA -0.10 0.09 0.46 -0.75 4.34 4.03 1pk8A1 ALA 208 HB3 -0.66 -0.02 0.03 -0.04 1.41 0.72 1pk8A1 GLY 209 H -0.12 0.36 -0.57 -0.55 8.43 7.55 1pk8A1 GLY 209 HA2 -0.10 -0.03 0.28 -0.51 4.01 3.64 1pk8A1 GLY 209 HA3 -0.11 0.03 0.43 -0.51 4.01 3.86 1pk8A1 ILE 210 H -0.20 0.38 -0.09 -0.55 8.25 7.80 1pk8A1 ILE 210 HA -0.14 0.25 0.57 -0.75 4.18 4.11 1pk8A1 ILE 210 HB -0.17 -0.15 -0.03 -0.04 1.89 1.50 1pk8A1 ILE 210 HG12 -0.32 0.17 -0.17 -0.04 1.49 1.13 1pk8A1 ILE 210 HG13 -0.45 -0.01 -0.18 -0.04 1.21 0.54 1pk8A1 ILE 210 HG23 -0.11 0.06 -0.37 -0.04 0.93 0.47 1pk8A1 ILE 210 HD13 -0.22 -0.06 -0.11 -0.04 0.88 0.45 1pk8A1 PRO 211 HA -0.24 -0.05 0.47 -0.51 4.44 4.11 1pk8A1 PRO 211 HB2 -0.60 -0.02 0.08 -0.04 2.28 1.69 1pk8A1 PRO 211 HB3 -0.13 0.01 0.14 -0.04 2.02 2.00 1pk8A1 PRO 211 HG2 0.03 0.08 0.18 -0.04 2.03 2.28 1pk8A1 PRO 211 HG3 -0.05 0.02 0.14 -0.04 2.03 2.10 1pk8A1 PRO 211 HD2 -0.10 0.34 0.27 -0.04 3.68 4.14 1pk8A1 PRO 211 HD3 -0.08 0.33 0.40 -0.04 3.65 4.25 1pk8A1 SER 212 H -0.33 0.15 0.23 -0.55 8.46 7.96 1pk8A1 SER 212 HA -0.68 0.26 0.82 -0.75 4.49 4.14 1pk8A1 SER 212 HB2 -0.21 0.10 -0.25 -0.04 3.95 3.55 1pk8A1 SER 212 HB3 -0.13 -0.25 -0.03 -0.04 3.93 3.48 1pk8A1 VAL 213 H -0.02 0.46 0.26 -0.55 8.24 8.40 1pk8A1 VAL 213 HA 0.05 -0.03 0.73 -0.75 4.13 4.13 1pk8A1 VAL 213 HB 0.16 0.01 0.18 -0.04 2.12 2.43 1pk8A1 VAL 213 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.84 1pk8A1 VAL 213 HG23 0.24 0.01 -0.13 -0.04 0.95 1.03 1pk8A1 ASN 214 H -0.02 0.03 0.18 -0.55 8.53 8.17 1pk8A1 ASN 214 HA 0.02 0.07 0.44 -0.75 4.76 4.53 1pk8A1 ASN 214 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.92 1pk8A1 ASN 214 HB3 0.01 0.06 0.22 -0.04 2.79 3.04 1pk8A1 ASN 214 HD21 -0.08 0.82 0.20 -0.04 7.03 7.93 1pk8A1 ASN 214 HD22 -0.18 -0.15 0.18 -0.04 7.74 7.55 1pk8A1 SER 215 H 0.05 0.18 0.18 -0.55 8.46 8.32 1pk8A1 SER 215 HA 0.00 0.20 0.36 -0.75 4.49 4.30 1pk8A1 SER 215 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 1pk8A1 SER 215 HB3 0.07 0.19 0.21 -0.04 3.93 4.36 1pk8A1 LEU 216 H -0.00 0.27 0.17 -0.55 8.37 8.26 1pk8A1 LEU 216 HA 0.04 0.06 0.37 -0.75 4.35 4.07 1pk8A1 LEU 216 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1pk8A1 LEU 216 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1pk8A1 LEU 216 HG -0.07 0.03 0.01 -0.04 1.64 1.57 1pk8A1 LEU 216 HD13 -0.06 0.04 -0.19 -0.04 0.93 0.68 1pk8A1 LEU 216 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1pk8A1 HIS 217 H 0.14 0.12 -0.21 -0.55 8.41 7.92 1pk8A1 HIS 217 HA 0.01 0.07 0.36 -0.75 4.63 4.31 1pk8A1 HIS 217 HB2 0.01 0.03 0.07 -0.04 3.26 3.34 1pk8A1 HIS 217 HB3 0.06 0.05 0.05 -0.04 3.20 3.31 1pk8A1 HIS 217 HD2 0.17 0.28 -0.17 -0.04 6.97 7.20 1pk8A1 HIS 217 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.73 1pk8A1 SER 218 H 0.15 0.13 -0.28 -0.55 8.46 7.91 1pk8A1 SER 218 HA 0.07 0.07 0.39 -0.75 4.49 4.27 1pk8A1 SER 218 HB2 0.28 -0.04 -0.04 -0.04 3.95 4.11 1pk8A1 SER 218 HB3 0.24 0.22 0.05 -0.04 3.93 4.40 1pk8A1 VAL 219 H 0.07 0.51 -0.26 -0.55 8.24 8.00 1pk8A1 VAL 219 HA 0.10 -0.04 0.33 -0.75 4.13 3.76 1pk8A1 VAL 219 HB 0.09 0.12 0.12 -0.04 2.12 2.41 1pk8A1 VAL 219 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 1pk8A1 VAL 219 HG23 0.04 0.03 -0.10 -0.04 0.95 0.88 1pk8A1 TYR 220 H 0.14 0.70 -0.09 -0.55 8.29 8.48 1pk8A1 TYR 220 HA -0.06 -0.04 0.38 -0.75 4.56 4.09 1pk8A1 TYR 220 HB2 -0.05 -0.00 0.05 -0.04 3.06 3.02 1pk8A1 TYR 220 HB3 -0.13 0.13 0.12 -0.04 2.98 3.06 1pk8A1 TYR 220 HD2 -0.15 0.02 -0.15 -0.04 7.15 6.83 1pk8A1 TYR 220 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.57 1pk8A1 ASN 221 H -0.08 0.52 -0.24 -0.55 8.53 8.18 1pk8A1 ASN 221 HA -0.20 0.03 0.43 -0.75 4.76 4.26 1pk8A1 ASN 221 HB2 -0.81 0.13 0.11 -0.04 2.88 2.28 1pk8A1 ASN 221 HB3 -1.46 -0.07 0.05 -0.04 2.79 1.27 1pk8A1 ASN 221 HD21 -0.37 -0.07 -0.01 -0.04 7.03 6.54 1pk8A1 ASN 221 HD22 -0.63 0.58 0.13 -0.04 7.74 7.79 1pk8A1 PHE 222 H 0.19 0.41 -0.54 -0.55 8.34 7.85 1pk8A1 PHE 222 HA 0.18 0.08 0.65 -0.75 4.62 4.78 1pk8A1 PHE 222 HB2 0.10 0.18 0.15 -0.04 3.15 3.54 1pk8A1 PHE 222 HB3 0.19 -0.13 0.07 -0.04 3.06 3.15 1pk8A1 PHE 222 HD2 0.20 0.10 0.00 -0.04 7.28 7.54 1pk8A1 PHE 222 HE2 0.27 0.08 -0.12 -0.04 7.38 7.57 1pk8A1 PHE 222 HZ 0.16 0.05 -0.24 -0.04 7.32 7.24 1pk8A1 CYS 223 H -0.08 0.47 -0.41 -0.55 8.50 7.93 1pk8A1 CYS 223 HA -0.03 0.06 0.45 -0.75 4.58 4.30 1pk8A1 CYS 223 HB2 -0.46 0.21 0.11 -0.04 2.97 2.79 1pk8A1 CYS 223 HB3 -0.51 -0.10 0.15 -0.04 2.97 2.48 1pk8A1 ASP 224 H 0.05 0.27 -0.77 -0.55 8.40 7.40 1pk8A1 ASP 224 HA 0.15 0.12 0.63 -0.75 4.63 4.77 1pk8A1 ASP 224 HB2 -0.01 0.05 0.03 -0.04 2.71 2.74 1pk8A1 ASP 224 HB3 0.05 -0.12 0.02 -0.04 2.70 2.61 1pk8A1 LYS 225 H 0.84 0.19 0.03 -0.55 8.42 8.93 1pk8A1 LYS 225 HA 0.22 0.08 0.41 -0.75 4.32 4.28 1pk8A1 LYS 225 HB2 0.22 0.10 0.14 -0.04 1.87 2.29 1pk8A1 LYS 225 HB3 0.14 0.01 0.03 -0.04 1.79 1.93 1pk8A1 LYS 225 HG2 0.13 0.01 0.08 -0.04 1.46 1.64 1pk8A1 LYS 225 HG3 -0.12 -0.03 0.08 -0.04 1.46 1.36 1pk8A1 LYS 225 HD2 -0.13 0.05 0.10 -0.04 1.69 1.66 1pk8A1 LYS 225 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 1pk8A1 LYS 225 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1pk8A1 LYS 225 HE3 -0.42 0.01 0.01 -0.04 2.99 2.55 1pk8A1 PRO 226 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1pk8A1 PRO 226 HB2 -0.45 0.04 -0.07 -0.04 2.28 1.76 1pk8A1 PRO 226 HB3 -0.25 0.04 0.00 -0.04 2.02 1.77 1pk8A1 PRO 226 HG2 -0.08 0.06 -0.07 -0.04 2.03 1.90 1pk8A1 PRO 226 HG3 0.12 0.08 -0.06 -0.04 2.03 2.13 1pk8A1 PRO 226 HD2 0.00 0.05 -0.10 -0.04 3.68 3.59 1pk8A1 PRO 226 HD3 0.29 0.15 0.05 -0.04 3.65 4.10 1pk8A1 TRP 227 H 0.16 0.28 -0.38 -0.55 7.97 7.48 1pk8A1 TRP 227 HA -0.12 0.03 0.45 -0.75 4.62 4.22 1pk8A1 TRP 227 HB2 -0.13 -0.08 0.08 -0.04 3.23 3.06 1pk8A1 TRP 227 HB3 -0.08 0.23 0.16 -0.04 3.23 3.50 1pk8A1 TRP 227 HD1 -0.18 0.47 0.07 -0.04 7.22 7.53 1pk8A1 TRP 227 HE1 -0.18 -0.03 0.01 -0.04 10.20 9.97 1pk8A1 TRP 227 HE3 -0.11 -0.03 0.01 -0.04 7.59 7.42 1pk8A1 TRP 227 HZ2 0.08 0.00 -0.00 -0.04 7.44 7.48 1pk8A1 TRP 227 HZ3 -0.04 -0.00 -0.00 -0.04 7.13 7.04 1pk8A1 TRP 227 HH2 0.02 0.00 -0.00 -0.04 7.19 7.17 1pk8A1 VAL 228 H 0.12 0.41 -0.06 -0.55 8.24 8.16 1pk8A1 VAL 228 HA -0.09 0.07 0.51 -0.75 4.13 3.86 1pk8A1 VAL 228 HB -0.05 0.09 0.21 -0.04 2.12 2.33 1pk8A1 VAL 228 HG13 -0.31 0.00 -0.03 -0.04 0.97 0.59 1pk8A1 VAL 228 HG23 -0.42 0.03 0.05 -0.04 0.95 0.57 1pk8A1 PHE 229 H 0.14 0.60 -0.05 -0.55 8.34 8.47 1pk8A1 PHE 229 HA -0.06 -0.02 0.36 -0.75 4.62 4.14 1pk8A1 PHE 229 HB2 -0.02 0.10 0.10 -0.04 3.15 3.28 1pk8A1 PHE 229 HB3 -0.07 0.09 0.08 -0.04 3.06 3.12 1pk8A1 PHE 229 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.09 1pk8A1 PHE 229 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.28 1pk8A1 PHE 229 HZ -0.05 0.17 -0.05 -0.04 7.32 7.35 1pk8A1 ALA 230 H -0.06 0.47 -0.38 -0.55 8.40 7.89 1pk8A1 ALA 230 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 1pk8A1 ALA 230 HB3 -0.28 0.07 0.11 -0.04 1.41 1.27 1pk8A1 GLN 231 H -0.32 0.45 -0.31 -0.55 8.47 7.74 1pk8A1 GLN 231 HA -0.32 0.02 0.48 -0.75 4.36 3.78 1pk8A1 GLN 231 HB2 -0.39 0.28 0.19 -0.04 2.15 2.20 1pk8A1 GLN 231 HB3 -0.40 -0.06 0.05 -0.04 2.02 1.57 1pk8A1 GLN 231 HG2 -0.65 0.16 0.12 -0.04 2.40 1.99 1pk8A1 GLN 231 HG3 -1.17 -0.06 0.07 -0.04 2.39 1.19 1pk8A1 GLN 231 HE21 -0.34 -0.01 0.00 -0.04 6.97 6.58 1pk8A1 GLN 231 HE22 -0.64 0.07 0.01 -0.04 7.69 7.09 1pk8A1 MET 232 H -0.26 0.34 -0.23 -0.55 8.47 7.77 1pk8A1 MET 232 HA -0.19 0.04 0.44 -0.75 4.52 4.06 1pk8A1 MET 232 HB2 -0.58 0.19 0.11 -0.04 2.15 1.82 1pk8A1 MET 232 HB3 -0.11 -0.05 -0.02 -0.04 2.03 1.81 1pk8A1 MET 232 HG2 -0.05 -0.00 -0.04 -0.04 2.63 2.49 1pk8A1 MET 232 HG3 -0.18 0.08 -0.02 -0.04 2.56 2.40 1pk8A1 MET 232 HE3 -0.27 -0.03 -0.21 -0.04 2.10 1.56 1pk8A1 VAL 233 H -0.22 0.44 -0.21 -0.55 8.24 7.70 1pk8A1 VAL 233 HA -0.04 0.03 0.43 -0.75 4.13 3.80 1pk8A1 VAL 233 HB -0.08 0.19 0.22 -0.04 2.12 2.42 1pk8A1 VAL 233 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 1pk8A1 VAL 233 HG23 0.06 0.04 0.00 -0.04 0.95 1.01 1pk8A1 ARG 234 H -0.16 0.47 -0.15 -0.55 8.46 8.07 1pk8A1 ARG 234 HA -0.10 0.01 0.41 -0.75 4.34 3.91 1pk8A1 ARG 234 HB2 -0.15 0.01 0.15 -0.04 1.90 1.86 1pk8A1 ARG 234 HB3 -0.19 0.19 0.21 -0.04 1.80 1.97 1pk8A1 ARG 234 HG2 -0.14 0.00 -0.22 -0.04 1.67 1.27 1pk8A1 ARG 234 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.51 1pk8A1 ARG 234 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.03 1pk8A1 ARG 234 HD3 -0.14 -0.02 0.02 -0.04 3.22 3.04 1pk8A1 LEU 235 H -0.24 0.55 -0.11 -0.55 8.37 8.02 1pk8A1 LEU 235 HA -0.27 0.01 0.39 -0.75 4.35 3.73 1pk8A1 LEU 235 HB2 -0.63 0.07 0.12 -0.04 1.64 1.16 1pk8A1 LEU 235 HB3 -0.81 -0.04 -0.01 -0.04 1.64 0.73 1pk8A1 LEU 235 HG -0.28 0.21 0.07 -0.04 1.64 1.60 1pk8A1 LEU 235 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 1pk8A1 LEU 235 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 1pk8A1 HIS 236 H -0.08 0.53 -0.34 -0.55 8.41 7.97 1pk8A1 HIS 236 HA -0.01 0.04 0.49 -0.75 4.63 4.39 1pk8A1 HIS 236 HB2 0.21 -0.00 0.12 -0.04 3.26 3.55 1pk8A1 HIS 236 HB3 -0.01 0.12 0.19 -0.04 3.20 3.45 1pk8A1 HIS 236 HD2 0.12 0.40 -0.07 -0.04 6.97 7.38 1pk8A1 HIS 236 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1pk8A1 LYS 237 H -0.08 0.56 -0.05 -0.55 8.42 8.30 1pk8A1 LYS 237 HA -0.24 -0.02 0.48 -0.75 4.32 3.78 1pk8A1 LYS 237 HB2 -0.08 0.13 0.20 -0.04 1.87 2.07 1pk8A1 LYS 237 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 1pk8A1 LYS 237 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1pk8A1 LYS 237 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1pk8A1 LYS 237 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1pk8A1 LYS 237 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1pk8A1 LYS 237 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1pk8A1 LYS 237 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1pk8A1 LYS 238 H -0.15 0.39 -0.30 -0.55 8.42 7.81 1pk8A1 LYS 238 HA -0.09 0.03 0.47 -0.75 4.32 3.96 1pk8A1 LYS 238 HB2 -0.11 -0.01 0.07 -0.04 1.87 1.78 1pk8A1 LYS 238 HB3 -0.15 0.09 0.17 -0.04 1.79 1.86 1pk8A1 LYS 238 HG2 -0.08 0.02 -0.24 -0.04 1.46 1.11 1pk8A1 LYS 238 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.31 1pk8A1 LYS 238 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 1pk8A1 LYS 238 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 1pk8A1 LYS 238 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1pk8A1 LYS 238 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1pk8A1 LEU 239 H -0.15 0.63 0.05 -0.55 8.37 8.35 1pk8A1 LEU 239 HA -0.04 0.10 0.70 -0.75 4.35 4.36 1pk8A1 LEU 239 HB2 -0.04 0.09 0.06 -0.04 1.64 1.70 1pk8A1 LEU 239 HB3 0.05 -0.10 -0.01 -0.04 1.64 1.54 1pk8A1 LEU 239 HG -0.14 0.02 0.01 -0.04 1.64 1.48 1pk8A1 LEU 239 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.69 1pk8A1 LEU 239 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1pk8A1 GLY 240 H -0.19 0.62 -0.07 -0.55 8.43 8.24 1pk8A1 GLY 240 HA2 -0.22 0.05 0.38 -0.51 4.01 3.72 1pk8A1 GLY 240 HA3 -0.04 0.08 0.59 -0.51 4.01 4.13 1pk8A1 THR 241 H 0.06 0.15 0.12 -0.55 8.28 8.06 1pk8A1 THR 241 HA 0.28 0.17 0.16 -0.75 4.39 4.24 1pk8A1 THR 241 HB 0.09 -0.05 0.09 -0.04 4.32 4.40 1pk8A1 THR 241 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1pk8A1 GLU 242 H 0.07 0.08 -0.15 -0.55 8.60 8.04 1pk8A1 GLU 242 HA 0.06 0.05 0.34 -0.75 4.29 3.98 1pk8A1 GLU 242 HB2 0.05 0.05 0.00 -0.04 2.09 2.16 1pk8A1 GLU 242 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 1pk8A1 GLU 242 HG2 0.03 -0.02 0.05 -0.04 2.34 2.37 1pk8A1 GLU 242 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1pk8A1 GLU 243 H 0.12 0.22 -0.33 -0.55 8.60 8.06 1pk8A1 GLU 243 HA 0.21 0.10 0.76 -0.75 4.29 4.60 1pk8A1 GLU 243 HB2 0.15 0.20 -0.04 -0.04 2.09 2.35 1pk8A1 GLU 243 HB3 0.19 -0.06 0.02 -0.04 1.99 2.10 1pk8A1 GLU 243 HG2 0.08 -0.06 -0.09 -0.04 2.34 2.23 1pk8A1 GLU 243 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 1pk8A1 PHE 244 H 0.25 0.43 -0.29 -0.55 8.34 8.18 1pk8A1 PHE 244 HA -0.05 0.08 0.61 -0.75 4.62 4.51 1pk8A1 PHE 244 HB2 0.07 0.01 -0.29 -0.04 3.15 2.90 1pk8A1 PHE 244 HB3 0.08 -0.01 0.05 -0.04 3.06 3.14 1pk8A1 PHE 244 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 1pk8A1 PHE 244 HE2 -0.12 0.05 -0.01 -0.04 7.38 7.26 1pk8A1 PHE 244 HZ -0.16 -0.05 -0.07 -0.04 7.32 7.01 1pk8A1 PRO 245 HA -0.11 0.06 0.53 -0.51 4.44 4.41 1pk8A1 PRO 245 HB2 -0.24 0.20 0.14 -0.04 2.28 2.34 1pk8A1 PRO 245 HB3 -0.07 0.11 0.10 -0.04 2.02 2.13 1pk8A1 PRO 245 HG2 -0.46 -0.15 -0.11 -0.04 2.03 1.27 1pk8A1 PRO 245 HG3 0.11 -0.02 -0.04 -0.04 2.03 2.04 1pk8A1 PRO 245 HD2 -0.29 0.06 -0.10 -0.04 3.68 3.31 1pk8A1 PRO 245 HD3 0.18 0.27 -0.29 -0.04 3.65 3.76 1pk8A1 LEU 246 H -0.30 0.49 0.21 -0.55 8.37 8.22 1pk8A1 LEU 246 HA -0.38 -0.05 0.45 -0.75 4.35 3.62 1pk8A1 LEU 246 HB2 -0.14 0.02 0.04 -0.04 1.64 1.52 1pk8A1 LEU 246 HB3 -0.49 -0.02 0.07 -0.04 1.64 1.15 1pk8A1 LEU 246 HG -0.10 0.25 -0.15 -0.04 1.64 1.61 1pk8A1 LEU 246 HD13 -0.56 -0.00 -0.06 -0.04 0.93 0.27 1pk8A1 LEU 246 HD23 -0.28 0.01 -0.22 -0.04 0.89 0.35 1pk8A1 ILE 247 H -0.05 0.59 0.28 -0.55 8.25 8.52 1pk8A1 ILE 247 HA 0.06 0.03 0.43 -0.75 4.18 3.96 1pk8A1 ILE 247 HB 0.06 -0.02 -0.06 -0.04 1.89 1.83 1pk8A1 ILE 247 HG12 0.01 0.17 -0.02 -0.04 1.49 1.61 1pk8A1 ILE 247 HG13 0.03 -0.07 0.07 -0.04 1.21 1.19 1pk8A1 ILE 247 HG23 0.17 0.00 -0.13 -0.04 0.93 0.93 1pk8A1 ILE 247 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.74 1pk8A1 ASP 248 H 0.04 0.07 0.17 -0.55 8.40 8.14 1pk8A1 ASP 248 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1pk8A1 ASP 248 HB2 0.01 -0.04 0.22 -0.04 2.71 2.85 1pk8A1 ASP 248 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 1pk8A1 GLN 249 H 0.05 0.27 0.28 -0.55 8.47 8.52 1pk8A1 GLN 249 HA -0.06 0.24 1.00 -0.75 4.36 4.78 1pk8A1 GLN 249 HB2 -0.14 0.04 -0.25 -0.04 2.15 1.76 1pk8A1 GLN 249 HB3 -0.27 -0.03 -0.03 -0.04 2.02 1.64 1pk8A1 GLN 249 HG2 -0.23 0.00 -0.09 -0.04 2.40 2.04 1pk8A1 GLN 249 HG3 -0.18 0.00 -0.14 -0.04 2.39 2.03 1pk8A1 GLN 249 HE21 -0.45 0.01 -0.06 -0.04 6.97 6.44 1pk8A1 GLN 249 HE22 -0.23 -0.00 -0.11 -0.04 7.69 7.32 1pk8A1 THR 250 H -0.11 0.67 0.41 -0.55 8.28 8.70 1pk8A1 THR 250 HA -0.12 0.16 0.99 -0.75 4.39 4.68 1pk8A1 THR 250 HB -0.25 -0.05 0.16 -0.04 4.32 4.13 1pk8A1 THR 250 HG23 -0.51 0.01 -0.11 -0.04 1.22 0.57 1pk8A1 PHE 251 H -0.06 0.19 0.18 -0.55 8.34 8.10 1pk8A1 PHE 251 HA -0.19 0.20 0.99 -0.75 4.62 4.86 1pk8A1 PHE 251 HB2 -0.12 -0.00 -0.01 -0.04 3.15 2.98 1pk8A1 PHE 251 HB3 -0.09 -0.00 0.13 -0.04 3.06 3.05 1pk8A1 PHE 251 HD2 -0.07 -0.00 -0.11 -0.04 7.28 7.07 1pk8A1 PHE 251 HE2 -0.30 -0.03 -0.09 -0.04 7.38 6.91 1pk8A1 PHE 251 HZ -0.16 0.00 -0.06 -0.04 7.32 7.06 1pk8A1 TYR 252 H -0.47 0.77 0.35 -0.55 8.29 8.39 1pk8A1 TYR 252 HA -0.24 0.18 0.92 -0.75 4.56 4.67 1pk8A1 TYR 252 HB2 -0.16 -0.03 0.13 -0.04 3.06 2.97 1pk8A1 TYR 252 HB3 -0.12 0.08 0.01 -0.04 2.98 2.91 1pk8A1 TYR 252 HD2 -0.03 0.03 -0.26 -0.04 7.15 6.85 1pk8A1 TYR 252 HE2 0.10 0.01 -0.13 -0.04 6.85 6.79 1pk8A1 PRO 253 HA -0.17 0.03 0.45 -0.51 4.44 4.24 1pk8A1 PRO 253 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 1pk8A1 PRO 253 HB3 0.11 0.03 0.07 -0.04 2.02 2.20 1pk8A1 PRO 253 HG2 0.09 0.05 0.06 -0.04 2.03 2.18 1pk8A1 PRO 253 HG3 0.22 0.04 0.02 -0.04 2.03 2.27 1pk8A1 PRO 253 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1pk8A1 PRO 253 HD3 -0.13 0.31 0.16 -0.04 3.65 3.94 1pk8A1 ASN 254 H -0.03 0.18 -0.15 -0.55 8.53 7.99 1pk8A1 ASN 254 HA 0.03 0.37 0.38 -0.75 4.76 4.79 1pk8A1 ASN 254 HB2 0.04 -0.07 0.10 -0.04 2.88 2.91 1pk8A1 ASN 254 HB3 0.03 0.17 -0.12 -0.04 2.79 2.83 1pk8A1 ASN 254 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 1pk8A1 ASN 254 HD22 0.01 0.10 -0.17 -0.04 7.74 7.64 1pk8A1 HIS 255 H 0.16 0.23 0.06 -0.55 8.41 8.31 1pk8A1 HIS 255 HA -0.15 0.10 0.36 -0.75 4.63 4.19 1pk8A1 HIS 255 HB2 -0.12 0.18 0.09 -0.04 3.26 3.37 1pk8A1 HIS 255 HB3 -0.09 0.01 -0.07 -0.04 3.20 3.01 1pk8A1 HIS 255 HD2 -0.07 0.03 -0.22 -0.04 6.97 6.66 1pk8A1 HIS 255 HE1 -0.03 0.03 0.02 -0.04 7.75 7.73 1pk8A1 LYS 256 H -0.58 0.07 -0.24 -0.55 8.42 7.12 1pk8A1 LYS 256 HA -0.36 0.11 0.29 -0.75 4.32 3.60 1pk8A1 LYS 256 HB2 -0.18 -0.02 -0.04 -0.04 1.87 1.59 1pk8A1 LYS 256 HB3 -0.16 0.04 -0.01 -0.04 1.79 1.62 1pk8A1 LYS 256 HG2 -0.36 0.04 0.01 -0.04 1.46 1.11 1pk8A1 LYS 256 HG3 -0.65 -0.08 0.02 -0.04 1.46 0.72 1pk8A1 LYS 256 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 1pk8A1 LYS 256 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 1pk8A1 LYS 256 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1pk8A1 LYS 256 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1pk8A1 GLU 257 H -0.10 0.17 -0.35 -0.55 8.60 7.77 1pk8A1 GLU 257 HA -0.00 0.16 0.62 -0.75 4.29 4.31 1pk8A1 GLU 257 HB2 0.13 0.02 0.06 -0.04 2.09 2.26 1pk8A1 GLU 257 HB3 0.17 0.01 0.15 -0.04 1.99 2.28 1pk8A1 GLU 257 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.14 1pk8A1 GLU 257 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1pk8A1 MET 258 H -0.20 0.54 -0.41 -0.55 8.47 7.85 1pk8A1 MET 258 HA -0.54 0.05 0.58 -0.75 4.52 3.86 1pk8A1 MET 258 HB2 -0.30 0.23 0.22 -0.04 2.15 2.26 1pk8A1 MET 258 HB3 -0.50 -0.06 0.02 -0.04 2.03 1.46 1pk8A1 MET 258 HG2 -1.68 -0.01 -0.12 -0.04 2.63 0.78 1pk8A1 MET 258 HG3 -0.81 -0.01 -0.09 -0.04 2.56 1.61 1pk8A1 MET 258 HE3 -0.49 -0.01 -0.16 -0.04 2.10 1.40 1pk8A1 LEU 259 H 0.09 0.28 0.07 -0.55 8.37 8.27 1pk8A1 LEU 259 HA 0.10 0.18 0.73 -0.75 4.35 4.60 1pk8A1 LEU 259 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 1pk8A1 LEU 259 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1pk8A1 LEU 259 HG 0.04 0.08 -0.15 -0.04 1.64 1.57 1pk8A1 LEU 259 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1pk8A1 LEU 259 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1pk8A1 SER 260 H 0.07 0.23 0.13 -0.55 8.46 8.35 1pk8A1 SER 260 HA -0.33 0.06 0.32 -0.75 4.49 3.78 1pk8A1 SER 260 HB2 -0.09 -0.04 0.10 -0.04 3.95 3.88 1pk8A1 SER 260 HB3 0.00 0.17 0.00 -0.04 3.93 4.06 1pk8A1 SER 261 H -0.38 0.22 0.09 -0.55 8.46 7.84 1pk8A1 SER 261 HA -0.29 0.19 0.83 -0.75 4.49 4.46 1pk8A1 SER 261 HB2 -0.76 0.00 -0.19 -0.04 3.95 2.96 1pk8A1 SER 261 HB3 -1.24 -0.01 -0.12 -0.04 3.93 2.52 1pk8A1 THR 262 H -0.20 0.15 0.11 -0.55 8.28 7.79 1pk8A1 THR 262 HA -0.12 0.10 0.47 -0.75 4.39 4.09 1pk8A1 THR 262 HB -0.08 0.03 -0.03 -0.04 4.32 4.21 1pk8A1 THR 262 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 1pk8A1 THR 263 H -0.28 0.09 -0.05 -0.55 8.28 7.49 1pk8A1 THR 263 HA -0.13 0.23 0.82 -0.75 4.39 4.55 1pk8A1 THR 263 HB -0.06 0.07 0.07 -0.04 4.32 4.36 1pk8A1 THR 263 HG23 -0.07 0.00 -0.23 -0.04 1.22 0.89 1pk8A1 TYR 264 H 0.02 0.30 0.17 -0.55 8.29 8.23 1pk8A1 TYR 264 HA -0.06 0.06 0.61 -0.75 4.56 4.42 1pk8A1 TYR 264 HB2 -0.06 -0.01 0.02 -0.04 3.06 2.97 1pk8A1 TYR 264 HB3 -0.07 0.15 -0.04 -0.04 2.98 2.97 1pk8A1 TYR 264 HD2 -0.08 0.08 -0.18 -0.04 7.15 6.94 1pk8A1 TYR 264 HE2 -0.11 0.04 -0.18 -0.04 6.85 6.55 1pk8A1 PRO 265 HA 0.21 0.11 0.54 -0.51 4.44 4.79 1pk8A1 PRO 265 HB2 -0.25 0.02 -0.07 -0.04 2.28 1.93 1pk8A1 PRO 265 HB3 -0.14 -0.08 0.06 -0.04 2.02 1.81 1pk8A1 PRO 265 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 1pk8A1 PRO 265 HG3 -0.36 0.01 0.02 -0.04 2.03 1.67 1pk8A1 PRO 265 HD2 0.08 0.12 0.43 -0.04 3.68 4.27 1pk8A1 PRO 265 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 1pk8A1 VAL 266 H 0.10 0.58 0.39 -0.55 8.24 8.76 1pk8A1 VAL 266 HA 0.03 0.14 1.00 -0.75 4.13 4.55 1pk8A1 VAL 266 HB 0.05 0.02 -0.03 -0.04 2.12 2.13 1pk8A1 VAL 266 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.54 1pk8A1 VAL 266 HG23 0.19 -0.02 -0.09 -0.04 0.95 0.99 1pk8A1 VAL 267 H 0.05 0.82 0.26 -0.55 8.24 8.82 1pk8A1 VAL 267 HA -0.03 0.22 1.07 -0.75 4.13 4.63 1pk8A1 VAL 267 HB 0.09 0.04 0.06 -0.04 2.12 2.27 1pk8A1 VAL 267 HG13 0.28 0.00 -0.26 -0.04 0.97 0.95 1pk8A1 VAL 267 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 1pk8A1 VAL 268 H 0.09 0.58 0.30 -0.55 8.24 8.66 1pk8A1 VAL 268 HA 0.12 0.29 1.01 -0.75 4.13 4.81 1pk8A1 VAL 268 HB 0.06 -0.06 0.12 -0.04 2.12 2.20 1pk8A1 VAL 268 HG13 0.02 0.02 -0.17 -0.04 0.97 0.79 1pk8A1 VAL 268 HG23 0.13 -0.01 -0.13 -0.04 0.95 0.90 1pk8A1 LYS 269 H 0.10 0.64 0.31 -0.55 8.42 8.91 1pk8A1 LYS 269 HA 0.08 0.23 1.01 -0.75 4.32 4.88 1pk8A1 LYS 269 HB2 0.07 -0.07 0.13 -0.04 1.87 1.96 1pk8A1 LYS 269 HB3 0.06 0.06 -0.05 -0.04 1.79 1.82 1pk8A1 LYS 269 HG2 0.13 0.01 -0.28 -0.04 1.46 1.28 1pk8A1 LYS 269 HG3 0.10 0.02 -0.37 -0.04 1.46 1.17 1pk8A1 LYS 269 HD2 0.04 0.01 -0.10 -0.04 1.69 1.60 1pk8A1 LYS 269 HD3 0.07 -0.00 -0.11 -0.04 1.68 1.59 1pk8A1 LYS 269 HE2 0.18 -0.04 -0.17 -0.04 2.99 2.92 1pk8A1 LYS 269 HE3 0.11 0.03 -0.16 -0.04 2.99 2.93 1pk8A1 MET 270 H 0.03 0.75 0.25 -0.55 8.47 8.95 1pk8A1 MET 270 HA 0.03 0.05 0.83 -0.75 4.52 4.68 1pk8A1 MET 270 HB2 -0.02 -0.01 0.19 -0.04 2.15 2.27 1pk8A1 MET 270 HB3 -0.04 -0.00 -0.01 -0.04 2.03 1.93 1pk8A1 MET 270 HG2 -0.02 -0.02 -0.05 -0.04 2.63 2.50 1pk8A1 MET 270 HG3 0.01 0.04 -0.05 -0.04 2.56 2.52 1pk8A1 MET 270 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.94 1pk8A1 GLY 271 H -0.02 0.60 0.33 -0.55 8.43 8.79 1pk8A1 GLY 271 HA2 -0.59 -0.00 0.33 -0.51 4.01 3.23 1pk8A1 GLY 271 HA3 -0.20 -0.03 0.35 -0.51 4.01 3.62 1pk8A1 HIS 272 H -0.03 0.14 0.15 -0.55 8.41 8.12 1pk8A1 HIS 272 HA 0.02 0.16 0.94 -0.75 4.63 5.00 1pk8A1 HIS 272 HB2 0.27 -0.04 0.02 -0.04 3.26 3.48 1pk8A1 HIS 272 HB3 0.05 -0.04 0.18 -0.04 3.20 3.35 1pk8A1 HIS 272 HD2 -0.06 -0.04 -0.37 -0.04 6.97 6.45 1pk8A1 HIS 272 HE1 0.23 0.24 -0.07 -0.04 7.75 8.11 1pk8A1 ALA 273 H -0.37 0.37 0.15 -0.55 8.40 8.00 1pk8A1 ALA 273 HA -0.55 0.03 0.73 -0.75 4.34 3.80 1pk8A1 ALA 273 HB3 -0.17 0.06 -0.10 -0.04 1.41 1.17 1pk8A1 HIS 274 H -0.18 0.14 0.17 -0.55 8.41 7.99 1pk8A1 HIS 274 HA -0.12 0.24 0.96 -0.75 4.63 4.96 1pk8A1 HIS 274 HB2 -0.05 0.03 0.00 -0.04 3.26 3.21 1pk8A1 HIS 274 HB3 -0.15 -0.04 0.14 -0.04 3.20 3.10 1pk8A1 HIS 274 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 1pk8A1 HIS 274 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.51 1pk8A1 SER 275 H 0.11 0.19 0.14 -0.55 8.46 8.34 1pk8A1 SER 275 HA 0.04 0.06 0.31 -0.75 4.49 4.15 1pk8A1 SER 275 HB2 0.06 0.08 -0.13 -0.04 3.95 3.91 1pk8A1 SER 275 HB3 0.02 0.06 0.22 -0.04 3.93 4.19 1pk8A1 GLY 276 H -0.01 0.08 -0.34 -0.55 8.43 7.61 1pk8A1 GLY 276 HA2 -0.06 -0.01 0.18 -0.51 4.01 3.61 1pk8A1 GLY 276 HA3 -0.09 0.11 0.46 -0.51 4.01 3.98 1pk8A1 MET 277 H -0.03 0.50 -0.50 -0.55 8.47 7.90 1pk8A1 MET 277 HA -0.03 0.00 0.38 -0.75 4.52 4.12 1pk8A1 MET 277 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 1pk8A1 MET 277 HB3 -0.07 -0.10 0.08 -0.04 2.03 1.90 1pk8A1 MET 277 HG2 -0.06 0.02 -0.25 -0.04 2.63 2.29 1pk8A1 MET 277 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.47 1pk8A1 MET 277 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 1pk8A1 GLY 278 H -0.01 0.12 0.17 -0.55 8.43 8.16 1pk8A1 GLY 278 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.79 1pk8A1 GLY 278 HA3 -0.03 0.16 0.42 -0.51 4.01 4.05 1pk8A1 LYS 279 H 0.04 0.33 -0.12 -0.55 8.42 8.11 1pk8A1 LYS 279 HA 0.13 0.41 1.16 -0.75 4.32 5.26 1pk8A1 LYS 279 HB2 0.08 0.04 -0.00 -0.04 1.87 1.94 1pk8A1 LYS 279 HB3 0.27 -0.04 -0.10 -0.04 1.79 1.88 1pk8A1 LYS 279 HG2 0.08 -0.01 -0.16 -0.04 1.46 1.33 1pk8A1 LYS 279 HG3 0.03 0.11 -0.62 -0.04 1.46 0.94 1pk8A1 LYS 279 HD2 0.01 -0.14 -0.21 -0.04 1.69 1.31 1pk8A1 LYS 279 HD3 0.09 -0.03 -0.15 -0.04 1.68 1.55 1pk8A1 LYS 279 HE2 0.02 -0.07 -0.11 -0.04 2.99 2.79 1pk8A1 LYS 279 HE3 0.02 0.03 -0.14 -0.04 2.99 2.86 1pk8A1 VAL 280 H 0.18 0.61 0.34 -0.55 8.24 8.82 1pk8A1 VAL 280 HA 0.40 0.15 0.93 -0.75 4.13 4.85 1pk8A1 VAL 280 HB 0.09 0.03 0.04 -0.04 2.12 2.24 1pk8A1 VAL 280 HG13 0.08 0.00 -0.28 -0.04 0.97 0.74 1pk8A1 VAL 280 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 1pk8A1 LYS 281 H 0.09 0.17 0.19 -0.55 8.42 8.31 1pk8A1 LYS 281 HA -0.35 0.24 0.92 -0.75 4.32 4.38 1pk8A1 LYS 281 HB2 -1.61 -0.01 0.02 -0.04 1.87 0.23 1pk8A1 LYS 281 HB3 -0.50 -0.02 0.12 -0.04 1.79 1.35 1pk8A1 LYS 281 HG2 -0.53 -0.03 -0.27 -0.04 1.46 0.58 1pk8A1 LYS 281 HG3 -0.95 0.03 -0.09 -0.04 1.46 0.42 1pk8A1 LYS 281 HD2 -1.47 -0.01 -0.06 -0.04 1.69 0.11 1pk8A1 LYS 281 HD3 -0.68 -0.01 -0.06 -0.04 1.68 0.89 1pk8A1 LYS 281 HE2 -0.71 -0.03 -0.13 -0.04 2.99 2.09 1pk8A1 LYS 281 HE3 -2.15 0.02 -0.10 -0.04 2.99 0.72 1pk8A1 VAL 282 H -0.10 0.85 0.37 -0.55 8.24 8.82 1pk8A1 VAL 282 HA -0.03 0.13 0.94 -0.75 4.13 4.41 1pk8A1 VAL 282 HB 0.23 -0.00 0.09 -0.04 2.12 2.39 1pk8A1 VAL 282 HG13 0.18 -0.04 -0.20 -0.04 0.97 0.87 1pk8A1 VAL 282 HG23 0.06 0.04 -0.28 -0.04 0.95 0.73 1pk8A1 ASP 283 H -0.09 0.16 0.14 -0.55 8.40 8.07 1pk8A1 ASP 283 HA -0.06 0.14 0.85 -0.75 4.63 4.81 1pk8A1 ASP 283 HB2 -0.12 -0.01 0.04 -0.04 2.71 2.59 1pk8A1 ASP 283 HB3 -0.12 0.06 0.10 -0.04 2.70 2.70 1pk8A1 ASN 284 H -0.26 0.11 0.03 -0.55 8.53 7.86 1pk8A1 ASN 284 HA -1.30 0.23 0.52 -0.75 4.76 3.46 1pk8A1 ASN 284 HB2 -0.33 -0.03 0.14 -0.04 2.88 2.62 1pk8A1 ASN 284 HB3 -0.26 0.23 -0.18 -0.04 2.79 2.54 1pk8A1 ASN 284 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.95 1pk8A1 ASN 284 HD22 -0.11 0.12 -0.14 -0.04 7.74 7.56 1pk8A1 GLN 285 H -0.60 0.26 0.13 -0.55 8.47 7.71 1pk8A1 GLN 285 HA -0.00 0.10 0.36 -0.75 4.36 4.06 1pk8A1 GLN 285 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 1pk8A1 GLN 285 HB3 -0.29 -0.05 0.16 -0.04 2.02 1.80 1pk8A1 GLN 285 HG2 -0.11 0.04 -0.02 -0.04 2.40 2.28 1pk8A1 GLN 285 HG3 -0.02 -0.01 -0.28 -0.04 2.39 2.04 1pk8A1 GLN 285 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 1pk8A1 GLN 285 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1pk8A1 HIS 286 H -0.22 0.11 -0.09 -0.55 8.41 7.66 1pk8A1 HIS 286 HA -0.00 0.14 0.44 -0.75 4.63 4.46 1pk8A1 HIS 286 HB2 -0.06 -0.06 0.07 -0.04 3.26 3.18 1pk8A1 HIS 286 HB3 -0.03 0.07 -0.02 -0.04 3.20 3.17 1pk8A1 HIS 286 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.95 1pk8A1 HIS 286 HE1 -0.02 0.04 0.01 -0.04 7.75 7.73 1pk8A1 ASP 287 H -0.00 0.07 -0.21 -0.55 8.40 7.70 1pk8A1 ASP 287 HA 0.02 0.10 0.46 -0.75 4.63 4.44 1pk8A1 ASP 287 HB2 -0.04 -0.07 0.14 -0.04 2.71 2.70 1pk8A1 ASP 287 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 1pk8A1 PHE 288 H 0.15 0.43 -0.25 -0.55 8.34 8.12 1pk8A1 PHE 288 HA 0.03 0.01 0.36 -0.75 4.62 4.26 1pk8A1 PHE 288 HB2 0.19 -0.04 -0.06 -0.04 3.15 3.20 1pk8A1 PHE 288 HB3 0.08 0.21 0.08 -0.04 3.06 3.39 1pk8A1 PHE 288 HD2 0.08 0.06 -0.27 -0.04 7.28 7.10 1pk8A1 PHE 288 HE2 -0.02 -0.03 -0.45 -0.04 7.38 6.85 1pk8A1 PHE 288 HZ -0.09 0.03 -0.21 -0.04 7.32 7.01 1pk8A1 GLN 289 H 0.17 0.48 -0.07 -0.55 8.47 8.50 1pk8A1 GLN 289 HA -0.00 0.12 0.42 -0.75 4.36 4.15 1pk8A1 GLN 289 HB2 0.09 0.09 0.18 -0.04 2.15 2.46 1pk8A1 GLN 289 HB3 0.05 -0.02 0.04 -0.04 2.02 2.04 1pk8A1 GLN 289 HG2 0.12 0.07 0.07 -0.04 2.40 2.62 1pk8A1 GLN 289 HG3 0.18 0.11 0.10 -0.04 2.39 2.74 1pk8A1 GLN 289 HE21 0.09 -0.05 -0.03 -0.04 6.97 6.94 1pk8A1 GLN 289 HE22 0.09 0.08 0.00 -0.04 7.69 7.82 1pk8A1 ASP 290 H 0.01 0.37 -0.23 -0.55 8.40 7.99 1pk8A1 ASP 290 HA -0.04 0.05 0.44 -0.75 4.63 4.33 1pk8A1 ASP 290 HB2 -0.02 0.11 0.17 -0.04 2.71 2.93 1pk8A1 ASP 290 HB3 -0.03 -0.03 0.00 -0.04 2.70 2.60 1pk8A1 ILE 291 H -0.09 0.51 -0.15 -0.55 8.25 7.98 1pk8A1 ILE 291 HA -0.09 0.00 0.41 -0.75 4.18 3.76 1pk8A1 ILE 291 HB -0.20 0.12 0.14 -0.04 1.89 1.90 1pk8A1 ILE 291 HG12 -0.04 0.17 0.07 -0.04 1.49 1.65 1pk8A1 ILE 291 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.03 1pk8A1 ILE 291 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1pk8A1 ILE 291 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1pk8A1 ALA 292 H -0.26 0.55 -0.24 -0.55 8.40 7.91 1pk8A1 ALA 292 HA -0.26 -0.02 0.44 -0.75 4.34 3.75 1pk8A1 ALA 292 HB3 -0.25 0.06 0.11 -0.04 1.41 1.29 1pk8A1 SER 293 H -0.10 0.43 -0.29 -0.55 8.46 7.95 1pk8A1 SER 293 HA -0.15 0.01 0.43 -0.75 4.49 4.04 1pk8A1 SER 293 HB2 -0.08 -0.06 0.09 -0.04 3.95 3.85 1pk8A1 SER 293 HB3 -0.06 0.07 0.15 -0.04 3.93 4.04 1pk8A1 VAL 294 H -0.10 0.33 -0.30 -0.55 8.24 7.62 1pk8A1 VAL 294 HA -0.08 0.05 0.47 -0.75 4.13 3.81 1pk8A1 VAL 294 HB -0.08 0.18 0.18 -0.04 2.12 2.36 1pk8A1 VAL 294 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.72 1pk8A1 VAL 294 HG23 -0.05 0.03 0.02 -0.04 0.95 0.90 1pk8A1 VAL 295 H -0.11 0.56 -0.08 -0.55 8.24 8.06 1pk8A1 VAL 295 HA -0.07 -0.01 0.36 -0.75 4.13 3.66 1pk8A1 VAL 295 HB -0.08 0.23 0.17 -0.04 2.12 2.40 1pk8A1 VAL 295 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 1pk8A1 VAL 295 HG23 -0.10 0.05 -0.01 -0.04 0.95 0.85 1pk8A1 ALA 296 H -0.21 0.40 -0.43 -0.55 8.40 7.61 1pk8A1 ALA 296 HA -0.29 -0.08 0.46 -0.75 4.34 3.67 1pk8A1 ALA 296 HB3 -0.79 0.08 0.11 -0.04 1.41 0.77 1pk8A1 LEU 297 H -0.14 0.43 -0.33 -0.55 8.37 7.79 1pk8A1 LEU 297 HA -0.09 0.07 0.61 -0.75 4.35 4.19 1pk8A1 LEU 297 HB2 -0.08 0.16 0.17 -0.04 1.64 1.84 1pk8A1 LEU 297 HB3 -0.06 -0.06 0.08 -0.04 1.64 1.55 1pk8A1 LEU 297 HG -0.10 0.15 0.08 -0.04 1.64 1.74 1pk8A1 LEU 297 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 1pk8A1 LEU 297 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.76 1pk8A1 THR 298 H -0.08 0.31 -0.17 -0.55 8.28 7.79 1pk8A1 THR 298 HA -0.06 0.06 0.54 -0.75 4.39 4.17 1pk8A1 THR 298 HB -0.08 -0.06 0.04 -0.04 4.32 4.18 1pk8A1 THR 298 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 1pk8A1 LYS 299 H -0.06 0.22 -0.41 -0.55 8.42 7.62 1pk8A1 LYS 299 HA -0.01 -0.02 0.33 -0.75 4.32 3.87 1pk8A1 LYS 299 HB2 -0.03 0.14 -0.15 -0.04 1.87 1.79 1pk8A1 LYS 299 HB3 -0.01 -0.09 0.22 -0.04 1.79 1.86 1pk8A1 LYS 299 HG2 -0.03 0.03 0.09 -0.04 1.46 1.52 1pk8A1 LYS 299 HG3 -0.05 0.10 -0.21 -0.04 1.46 1.27 1pk8A1 LYS 299 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.60 1pk8A1 LYS 299 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1pk8A1 LYS 299 HE2 -0.03 0.09 -0.01 -0.04 2.99 3.00 1pk8A1 LYS 299 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1pk8A1 THR 300 H -0.05 0.20 -0.11 -0.55 8.28 7.78 1pk8A1 THR 300 HA -0.05 0.15 0.71 -0.75 4.39 4.45 1pk8A1 THR 300 HB -0.13 0.17 -0.17 -0.04 4.32 4.15 1pk8A1 THR 300 HG23 -0.20 0.04 -0.10 -0.04 1.22 0.92 1pk8A1 TYR 301 H -0.42 0.02 0.19 -0.55 8.29 7.53 1pk8A1 TYR 301 HA -0.06 0.19 0.41 -0.75 4.56 4.35 1pk8A1 TYR 301 HB2 -0.20 0.05 0.14 -0.04 3.06 3.02 1pk8A1 TYR 301 HB3 0.05 0.09 0.19 -0.04 2.98 3.26 1pk8A1 TYR 301 HD2 0.17 0.07 -0.15 -0.04 7.15 7.20 1pk8A1 TYR 301 HE2 0.15 0.10 -0.09 -0.04 6.85 6.96 1pk8A1 ALA 302 H 0.03 0.64 0.33 -0.55 8.40 8.85 1pk8A1 ALA 302 HA 0.19 0.17 0.79 -0.75 4.34 4.73 1pk8A1 ALA 302 HB3 0.07 0.01 -0.11 -0.04 1.41 1.33 1pk8A1 THR 303 H 0.14 0.56 0.36 -0.55 8.28 8.79 1pk8A1 THR 303 HA 0.02 0.35 1.24 -0.75 4.39 5.25 1pk8A1 THR 303 HB -0.07 0.03 0.09 -0.04 4.32 4.32 1pk8A1 THR 303 HG23 0.13 -0.03 -0.12 -0.04 1.22 1.17 1pk8A1 ALA 304 H -0.01 0.50 0.41 -0.55 8.40 8.75 1pk8A1 ALA 304 HA 0.14 0.28 0.91 -0.75 4.34 4.92 1pk8A1 ALA 304 HB3 0.33 -0.02 -0.05 -0.04 1.41 1.64 1pk8A1 GLU 305 H 0.05 0.43 0.31 -0.55 8.60 8.85 1pk8A1 GLU 305 HA -0.02 0.22 0.83 -0.75 4.29 4.57 1pk8A1 GLU 305 HB2 -0.02 0.20 0.13 -0.04 2.09 2.36 1pk8A1 GLU 305 HB3 -0.05 -0.08 -0.10 -0.04 1.99 1.72 1pk8A1 GLU 305 HG2 0.03 -0.01 0.08 -0.04 2.34 2.41 1pk8A1 GLU 305 HG3 0.00 0.14 -0.21 -0.04 2.34 2.24 1pk8A1 PRO 306 HA -0.03 0.07 0.50 -0.51 4.44 4.47 1pk8A1 PRO 306 HB2 -0.11 -0.02 -0.01 -0.04 2.28 2.10 1pk8A1 PRO 306 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 1pk8A1 PRO 306 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 1pk8A1 PRO 306 HG3 -0.05 -0.02 0.06 -0.04 2.03 1.98 1pk8A1 PRO 306 HD2 -0.04 0.13 0.30 -0.04 3.68 4.03 1pk8A1 PRO 306 HD3 -0.03 0.21 0.27 -0.04 3.65 4.06 1pk8A1 PHE 307 H 0.09 0.58 0.29 -0.55 8.34 8.75 1pk8A1 PHE 307 HA -0.12 0.03 0.46 -0.75 4.62 4.24 1pk8A1 PHE 307 HB2 -0.20 -0.08 -0.31 -0.04 3.15 2.52 1pk8A1 PHE 307 HB3 -0.12 0.13 -0.02 -0.04 3.06 3.01 1pk8A1 PHE 307 HD2 -0.28 0.00 -0.17 -0.04 7.28 6.80 1pk8A1 PHE 307 HE2 -0.13 -0.03 -0.11 -0.04 7.38 7.06 1pk8A1 PHE 307 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1pk8A1 ILE 308 H -0.61 0.16 0.08 -0.55 8.25 7.34 1pk8A1 ILE 308 HA -0.36 0.19 0.89 -0.75 4.18 4.15 1pk8A1 ILE 308 HB -0.34 -0.03 0.04 -0.04 1.89 1.52 1pk8A1 ILE 308 HG12 -0.62 0.01 -0.20 -0.04 1.49 0.64 1pk8A1 ILE 308 HG13 -0.36 0.17 -0.30 -0.04 1.21 0.68 1pk8A1 ILE 308 HG23 -0.27 -0.01 -0.36 -0.04 0.93 0.26 1pk8A1 ILE 308 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.10 1pk8A1 ASP 309 H -0.22 0.21 0.05 -0.55 8.40 7.89 1pk8A1 ASP 309 HA -0.15 0.09 0.46 -0.75 4.63 4.28 1pk8A1 ASP 309 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1pk8A1 ASP 309 HB3 -0.02 -0.10 0.25 -0.04 2.70 2.78 1pk8A1 ALA 310 H -0.14 0.32 0.20 -0.55 8.40 8.23 1pk8A1 ALA 310 HA -0.08 0.03 0.70 -0.75 4.34 4.24 1pk8A1 ALA 310 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 1pk8A1 LYS 311 H -0.05 0.58 0.25 -0.55 8.42 8.65 1pk8A1 LYS 311 HA 0.09 0.04 0.50 -0.75 4.32 4.20 1pk8A1 LYS 311 HB2 0.07 0.00 -0.01 -0.04 1.87 1.90 1pk8A1 LYS 311 HB3 -0.04 0.03 0.01 -0.04 1.79 1.75 1pk8A1 LYS 311 HG2 0.26 -0.02 0.01 -0.04 1.46 1.67 1pk8A1 LYS 311 HG3 0.13 -0.02 0.07 -0.04 1.46 1.60 1pk8A1 LYS 311 HD2 0.30 -0.01 -0.04 -0.04 1.69 1.90 1pk8A1 LYS 311 HD3 0.17 -0.03 0.00 -0.04 1.68 1.79 1pk8A1 LYS 311 HE2 0.11 -0.02 0.10 -0.04 2.99 3.14 1pk8A1 LYS 311 HE3 0.16 0.10 0.04 -0.04 2.99 3.25 1pk8A1 TYR 312 H -0.14 0.33 0.15 -0.55 8.29 8.08 1pk8A1 TYR 312 HA 0.07 0.10 0.46 -0.75 4.56 4.44 1pk8A1 TYR 312 HB2 0.06 0.07 0.09 -0.04 3.06 3.24 1pk8A1 TYR 312 HB3 0.06 0.19 -0.04 -0.04 2.98 3.15 1pk8A1 TYR 312 HD2 0.06 0.08 -0.42 -0.04 7.15 6.83 1pk8A1 TYR 312 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.58 1pk8A1 ASP 313 H 0.25 0.54 0.41 -0.55 8.40 9.05 1pk8A1 ASP 313 HA 0.14 0.10 1.19 -0.75 4.63 5.31 1pk8A1 ASP 313 HB2 0.11 0.10 0.14 -0.04 2.71 3.01 1pk8A1 ASP 313 HB3 0.09 -0.04 0.06 -0.04 2.70 2.77 1pk8A1 VAL 314 H 0.18 0.73 0.45 -0.55 8.24 9.04 1pk8A1 VAL 314 HA 0.15 0.34 1.17 -0.75 4.13 5.03 1pk8A1 VAL 314 HB 0.27 -0.01 -0.12 -0.04 2.12 2.21 1pk8A1 VAL 314 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.11 1pk8A1 VAL 314 HG23 -0.19 0.02 -0.14 -0.04 0.95 0.60 1pk8A1 ARG 315 H 0.08 0.49 0.35 -0.55 8.46 8.83 1pk8A1 ARG 315 HA 0.09 0.40 1.10 -0.75 4.34 5.18 1pk8A1 ARG 315 HB2 0.10 -0.03 -0.17 -0.04 1.90 1.76 1pk8A1 ARG 315 HB3 0.14 -0.07 0.03 -0.04 1.80 1.86 1pk8A1 ARG 315 HG2 0.11 0.03 -0.28 -0.04 1.67 1.49 1pk8A1 ARG 315 HG3 0.10 -0.00 -0.23 -0.04 1.67 1.50 1pk8A1 ARG 315 HD2 0.09 -0.01 -0.19 -0.04 3.22 3.07 1pk8A1 ARG 315 HD3 0.08 -0.03 -0.16 -0.04 3.22 3.07 1pk8A1 VAL 316 H 0.11 0.62 0.34 -0.55 8.24 8.76 1pk8A1 VAL 316 HA 0.01 0.22 1.09 -0.75 4.13 4.70 1pk8A1 VAL 316 HB 0.20 -0.05 0.23 -0.04 2.12 2.46 1pk8A1 VAL 316 HG13 0.13 0.04 -0.15 -0.04 0.97 0.96 1pk8A1 VAL 316 HG23 -0.25 -0.01 -0.03 -0.04 0.95 0.62 1pk8A1 GLN 317 H 0.08 0.69 0.41 -0.55 8.47 9.11 1pk8A1 GLN 317 HA 0.08 0.26 1.23 -0.75 4.36 5.18 1pk8A1 GLN 317 HB2 0.06 0.06 -0.00 -0.04 2.15 2.23 1pk8A1 GLN 317 HB3 0.10 -0.06 -0.10 -0.04 2.02 1.92 1pk8A1 GLN 317 HG2 0.09 0.14 0.13 -0.04 2.40 2.72 1pk8A1 GLN 317 HG3 0.05 -0.01 -0.14 -0.04 2.39 2.25 1pk8A1 GLN 317 HE21 0.13 -0.05 -0.11 -0.04 6.97 6.90 1pk8A1 GLN 317 HE22 0.07 0.03 -0.16 -0.04 7.69 7.59 1pk8A1 LYS 318 H 0.01 0.76 0.33 -0.55 8.42 8.97 1pk8A1 LYS 318 HA -0.26 0.29 0.87 -0.75 4.32 4.46 1pk8A1 LYS 318 HB2 -0.16 -0.06 -0.21 -0.04 1.87 1.40 1pk8A1 LYS 318 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 1pk8A1 LYS 318 HG2 -0.16 0.03 -0.28 -0.04 1.46 1.01 1pk8A1 LYS 318 HG3 -0.58 0.01 -0.23 -0.04 1.46 0.62 1pk8A1 LYS 318 HD2 -0.12 -0.10 -0.18 -0.04 1.69 1.24 1pk8A1 LYS 318 HD3 -0.01 0.02 -0.12 -0.04 1.68 1.53 1pk8A1 LYS 318 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.91 1pk8A1 LYS 318 HE3 -0.15 0.15 -0.01 -0.04 2.99 2.94 1pk8A1 ILE 319 H -0.13 0.62 0.12 -0.55 8.25 8.31 1pk8A1 ILE 319 HA -0.03 0.20 0.97 -0.75 4.18 4.56 1pk8A1 ILE 319 HB -0.02 -0.05 0.15 -0.04 1.89 1.93 1pk8A1 ILE 319 HG12 0.01 0.05 -0.09 -0.04 1.49 1.41 1pk8A1 ILE 319 HG13 -0.00 -0.05 -0.20 -0.04 1.21 0.91 1pk8A1 ILE 319 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 1pk8A1 ILE 319 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 1pk8A1 GLY 320 H -0.04 0.66 0.22 -0.55 8.43 8.72 1pk8A1 GLY 320 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1pk8A1 GLY 320 HA3 -0.03 -0.03 0.49 -0.51 4.01 3.93 1pk8A1 GLN 321 H -0.03 0.11 0.21 -0.55 8.47 8.21 1pk8A1 GLN 321 HA -0.09 0.24 0.83 -0.75 4.36 4.58 1pk8A1 GLN 321 HB2 0.02 -0.02 0.09 -0.04 2.15 2.21 1pk8A1 GLN 321 HB3 0.08 -0.02 0.18 -0.04 2.02 2.22 1pk8A1 GLN 321 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.22 1pk8A1 GLN 321 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 1pk8A1 GLN 321 HE21 0.03 0.03 -0.10 -0.04 6.97 6.89 1pk8A1 GLN 321 HE22 0.01 -0.06 -0.23 -0.04 7.69 7.37 1pk8A1 ASN 322 H -0.12 0.63 -0.15 -0.55 8.53 8.35 1pk8A1 ASN 322 HA 0.06 0.12 0.91 -0.75 4.76 5.09 1pk8A1 ASN 322 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.85 1pk8A1 ASN 322 HB3 -0.04 0.07 0.17 -0.04 2.79 2.95 1pk8A1 ASN 322 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1pk8A1 ASN 322 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1pk8A1 TYR 323 H 0.25 0.17 0.17 -0.55 8.29 8.33 1pk8A1 TYR 323 HA 0.01 0.44 1.10 -0.75 4.56 5.36 1pk8A1 TYR 323 HB2 -0.01 -0.07 0.04 -0.04 3.06 2.97 1pk8A1 TYR 323 HB3 0.00 -0.02 0.01 -0.04 2.98 2.93 1pk8A1 TYR 323 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.02 1pk8A1 TYR 323 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 1pk8A1 LYS 324 H 0.08 0.52 0.33 -0.55 8.42 8.79 1pk8A1 LYS 324 HA -0.07 0.13 0.71 -0.75 4.32 4.34 1pk8A1 LYS 324 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.79 1pk8A1 LYS 324 HB3 -0.25 -0.01 -0.02 -0.04 1.79 1.47 1pk8A1 LYS 324 HG2 -0.13 0.09 0.05 -0.04 1.46 1.43 1pk8A1 LYS 324 HG3 -0.03 0.00 -0.43 -0.04 1.46 0.96 1pk8A1 LYS 324 HD2 0.11 -0.02 -0.11 -0.04 1.69 1.63 1pk8A1 LYS 324 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.49 1pk8A1 LYS 324 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.81 1pk8A1 LYS 324 HE3 -0.29 0.03 -0.04 -0.04 2.99 2.66 1pk8A1 ALA 325 H -0.23 0.32 0.23 -0.55 8.40 8.18 1pk8A1 ALA 325 HA -0.08 0.36 1.11 -0.75 4.34 4.98 1pk8A1 ALA 325 HB3 -0.10 0.03 -0.09 -0.04 1.41 1.21 1pk8A1 TYR 326 H 0.06 0.50 0.34 -0.55 8.29 8.64 1pk8A1 TYR 326 HA 0.00 0.16 1.07 -0.75 4.56 5.04 1pk8A1 TYR 326 HB2 0.02 0.02 0.02 -0.04 3.06 3.08 1pk8A1 TYR 326 HB3 0.02 0.04 -0.12 -0.04 2.98 2.88 1pk8A1 TYR 326 HD2 0.03 0.04 -0.24 -0.04 7.15 6.94 1pk8A1 TYR 326 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 1pk8A1 MET 327 H 0.11 0.68 0.35 -0.55 8.47 9.07 1pk8A1 MET 327 HA 0.07 0.23 0.97 -0.75 4.52 5.04 1pk8A1 MET 327 HB2 -0.17 -0.04 -0.00 -0.04 2.15 1.90 1pk8A1 MET 327 HB3 -0.10 0.03 0.18 -0.04 2.03 2.11 1pk8A1 MET 327 HG2 -0.22 0.02 -0.21 -0.04 2.63 2.18 1pk8A1 MET 327 HG3 -0.89 0.00 -0.06 -0.04 2.56 1.57 1pk8A1 MET 327 HE3 -0.38 -0.01 -0.09 -0.04 2.10 1.58 1pk8A1 ARG 328 H 0.14 0.76 0.40 -0.55 8.46 9.20 1pk8A1 ARG 328 HA 0.05 0.35 1.18 -0.75 4.34 5.16 1pk8A1 ARG 328 HB2 0.06 -0.06 -0.18 -0.04 1.90 1.68 1pk8A1 ARG 328 HB3 0.08 -0.07 0.02 -0.04 1.80 1.79 1pk8A1 ARG 328 HG2 0.04 -0.02 -0.32 -0.04 1.67 1.33 1pk8A1 ARG 328 HG3 0.02 0.04 -0.13 -0.04 1.67 1.57 1pk8A1 ARG 328 HD2 0.00 0.17 -0.16 -0.04 3.22 3.19 1pk8A1 ARG 328 HD3 0.01 -0.07 -0.17 -0.04 3.22 2.94 1pk8A1 THR 329 H 0.05 0.71 0.37 -0.55 8.28 8.85 1pk8A1 THR 329 HA 0.11 0.14 1.02 -0.75 4.39 4.91 1pk8A1 THR 329 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1pk8A1 THR 329 HG23 0.08 0.06 0.01 -0.04 1.22 1.33 1pk8A1 SER 330 H 0.08 0.19 0.19 -0.55 8.46 8.37 1pk8A1 SER 330 HA 0.03 0.18 0.78 -0.75 4.49 4.72 1pk8A1 SER 330 HB2 0.04 0.08 0.03 -0.04 3.95 4.06 1pk8A1 SER 330 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 1pk8A1 VAL 331 H 0.02 0.48 0.21 -0.55 8.24 8.40 1pk8A1 VAL 331 HA 0.04 0.18 0.76 -0.75 4.13 4.36 1pk8A1 VAL 331 HB 0.02 0.01 0.14 -0.04 2.12 2.26 1pk8A1 VAL 331 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 1pk8A1 VAL 331 HG23 0.01 0.01 -0.22 -0.04 0.95 0.72 1pk8A1 SER 332 H 0.03 -0.03 0.03 -0.55 8.46 7.95 1pk8A1 SER 332 HA 0.02 0.23 0.76 -0.75 4.49 4.75 1pk8A1 SER 332 HB2 0.01 0.01 0.18 -0.04 3.95 4.12 1pk8A1 SER 332 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 1pk8A1 GLY 333 H 0.05 0.05 -0.03 -0.55 8.43 7.96 1pk8A1 GLY 333 HA2 0.08 0.04 0.23 -0.51 4.01 3.85 1pk8A1 GLY 333 HA3 0.06 0.11 0.40 -0.51 4.01 4.07 1pk8A1 ASN 334 H 0.05 -0.02 -0.26 -0.55 8.53 7.76 1pk8A1 ASN 334 HA 0.05 0.14 0.74 -0.75 4.76 4.93 1pk8A1 ASN 334 HB2 -0.02 -0.08 0.02 -0.04 2.88 2.76 1pk8A1 ASN 334 HB3 -0.11 0.11 -0.05 -0.04 2.79 2.70 1pk8A1 ASN 334 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.87 1pk8A1 ASN 334 HD22 -0.01 -0.14 0.00 -0.04 7.74 7.55 1pk8A1 TRP 335 H 0.30 0.20 0.09 -0.55 7.97 8.01 1pk8A1 TRP 335 HA 0.13 0.10 0.36 -0.75 4.62 4.45 1pk8A1 TRP 335 HB2 0.37 0.02 0.04 -0.04 3.23 3.61 1pk8A1 TRP 335 HB3 0.20 0.03 0.06 -0.04 3.23 3.48 1pk8A1 TRP 335 HD1 0.04 0.05 0.08 -0.04 7.22 7.35 1pk8A1 TRP 335 HE1 0.02 0.02 0.04 -0.04 10.20 10.23 1pk8A1 TRP 335 HE3 0.21 0.00 -0.22 -0.04 7.59 7.54 1pk8A1 TRP 335 HZ2 0.04 0.01 -0.14 -0.04 7.44 7.30 1pk8A1 TRP 335 HZ3 0.11 0.01 -0.16 -0.04 7.13 7.05 1pk8A1 TRP 335 HH2 0.07 0.03 -0.34 -0.04 7.19 6.91 1pk8A1 LYS 336 H -0.68 0.06 -0.30 -0.55 8.42 6.95 1pk8A1 LYS 336 HA -0.37 0.10 0.55 -0.75 4.32 3.84 1pk8A1 LYS 336 HB2 -0.55 0.04 0.14 -0.04 1.87 1.46 1pk8A1 LYS 336 HB3 -0.39 -0.06 -0.02 -0.04 1.79 1.28 1pk8A1 LYS 336 HG2 -1.22 0.02 -0.07 -0.04 1.46 0.15 1pk8A1 LYS 336 HG3 -2.44 -0.05 -0.05 -0.04 1.46 -1.12 1pk8A1 LYS 336 HD2 -0.45 -0.01 0.02 -0.04 1.69 1.21 1pk8A1 LYS 336 HD3 -0.36 -0.03 -0.01 -0.04 1.68 1.24 1pk8A1 LYS 336 HE2 -0.29 -0.06 -0.04 -0.04 2.99 2.55 1pk8A1 LYS 336 HE3 -0.38 -0.09 -0.02 -0.04 2.99 2.47 1pk8A1 THR 337 H -0.03 0.26 0.02 -0.55 8.28 7.99 1pk8A1 THR 337 HA -0.02 0.16 0.23 -0.75 4.39 4.01 1pk8A1 THR 337 HB 0.04 -0.03 -0.14 -0.04 4.32 4.14 1pk8A1 THR 337 HG23 0.07 0.05 -0.02 -0.04 1.22 1.28 1pk8A1 ASN 338 H -0.08 0.02 -0.65 -0.55 8.53 7.27 1pk8A1 ASN 338 HA -0.02 0.19 0.60 -0.75 4.76 4.77 1pk8A1 ASN 338 HB2 -0.01 0.01 0.03 -0.04 2.88 2.86 1pk8A1 ASN 338 HB3 -0.01 -0.03 -0.11 -0.04 2.79 2.59 1pk8A1 ASN 338 HD21 -0.04 -0.07 -0.51 -0.04 7.03 6.37 1pk8A1 ASN 338 HD22 -0.00 -0.02 -0.11 -0.04 7.74 7.56 1pk8A1 THR 339 H -0.09 0.41 -0.43 -0.55 8.28 7.62 1pk8A1 THR 339 HA -0.06 0.12 0.84 -0.75 4.39 4.54 1pk8A1 THR 339 HB -0.18 0.06 0.16 -0.04 4.32 4.31 1pk8A1 THR 339 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.01 1pk8A1 GLY 340 H -0.03 0.14 -0.01 -0.55 8.43 7.98 1pk8A1 GLY 340 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 1pk8A1 GLY 340 HA3 -0.02 0.19 0.78 -0.51 4.01 4.44 1pk8A1 SER 341 H -0.00 0.09 0.10 -0.55 8.46 8.10 1pk8A1 SER 341 HA -0.01 0.09 0.46 -0.75 4.49 4.28 1pk8A1 SER 341 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 1pk8A1 SER 341 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 1pk8A1 ALA 342 H -0.00 0.27 0.24 -0.55 8.40 8.36 1pk8A1 ALA 342 HA 0.01 -0.06 0.69 -0.75 4.34 4.22 1pk8A1 ALA 342 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32 1pk8A1 MET 343 H 0.02 0.86 0.36 -0.55 8.47 9.17 1pk8A1 MET 343 HA 0.00 0.14 1.02 -0.75 4.52 4.93 1pk8A1 MET 343 HB2 0.02 -0.00 0.12 -0.04 2.15 2.24 1pk8A1 MET 343 HB3 0.01 0.04 -0.03 -0.04 2.03 2.01 1pk8A1 MET 343 HG2 0.01 -0.05 -0.18 -0.04 2.63 2.37 1pk8A1 MET 343 HG3 0.01 0.01 -0.05 -0.04 2.56 2.50 1pk8A1 MET 343 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1pk8A1 LEU 344 H 0.00 0.18 0.23 -0.55 8.37 8.23 1pk8A1 LEU 344 HA 0.03 0.38 1.11 -0.75 4.35 5.11 1pk8A1 LEU 344 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.69 1pk8A1 LEU 344 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1pk8A1 LEU 344 HG -0.05 0.04 -0.13 -0.04 1.64 1.46 1pk8A1 LEU 344 HD13 -0.25 -0.00 -0.02 -0.04 0.93 0.62 1pk8A1 LEU 344 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1pk8A1 GLU 345 H 0.08 0.64 0.31 -0.55 8.60 9.09 1pk8A1 GLU 345 HA 0.07 0.11 0.87 -0.75 4.29 4.58 1pk8A1 GLU 345 HB2 0.00 0.03 -0.14 -0.04 2.09 1.94 1pk8A1 GLU 345 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 1pk8A1 GLU 345 HG2 -0.04 -0.03 -0.07 -0.04 2.34 2.17 1pk8A1 GLU 345 HG3 -0.00 0.18 -0.23 -0.04 2.34 2.24 1pk8A1 GLN 346 H 0.14 0.12 0.16 -0.55 8.47 8.34 1pk8A1 GLN 346 HA -0.13 0.11 0.78 -0.75 4.36 4.36 1pk8A1 GLN 346 HB2 0.15 -0.12 0.14 -0.04 2.15 2.28 1pk8A1 GLN 346 HB3 0.06 -0.02 0.16 -0.04 2.02 2.18 1pk8A1 GLN 346 HG2 -0.16 0.09 -0.18 -0.04 2.40 2.11 1pk8A1 GLN 346 HG3 -0.58 0.09 0.16 -0.04 2.39 2.02 1pk8A1 GLN 346 HE21 -0.30 0.00 0.02 -0.04 6.97 6.65 1pk8A1 GLN 346 HE22 -0.27 -0.00 0.08 -0.04 7.69 7.45 1pk8A1 ILE 347 H -0.16 0.63 0.34 -0.55 8.25 8.51 1pk8A1 ILE 347 HA -0.04 0.18 0.94 -0.75 4.18 4.51 1pk8A1 ILE 347 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1pk8A1 ILE 347 HG12 -0.04 -0.03 -0.29 -0.04 1.49 1.09 1pk8A1 ILE 347 HG13 0.04 0.03 -0.30 -0.04 1.21 0.94 1pk8A1 ILE 347 HG23 -0.06 0.03 -0.22 -0.04 0.93 0.63 1pk8A1 ILE 347 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.72 1pk8A1 ALA 348 H -0.02 0.11 0.12 -0.55 8.40 8.06 1pk8A1 ALA 348 HA -0.04 0.05 0.47 -0.75 4.34 4.07 1pk8A1 ALA 348 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1pk8A1 MET 349 H -0.04 0.12 0.18 -0.55 8.47 8.19 1pk8A1 MET 349 HA 0.09 0.03 0.49 -0.75 4.52 4.38 1pk8A1 MET 349 HB2 -0.05 0.01 0.11 -0.04 2.15 2.17 1pk8A1 MET 349 HB3 -0.08 0.05 -0.06 -0.04 2.03 1.90 1pk8A1 MET 349 HG2 -0.00 -0.01 -0.09 -0.04 2.63 2.48 1pk8A1 MET 349 HG3 0.03 0.08 -0.15 -0.04 2.56 2.48 1pk8A1 MET 349 HE3 -0.03 0.02 -0.12 -0.04 2.10 1.94 1pk8A1 SER 350 H -0.08 0.08 0.19 -0.55 8.46 8.11 1pk8A1 SER 350 HA -0.17 0.28 0.82 -0.75 4.49 4.67 1pk8A1 SER 350 HB2 -0.31 0.01 0.15 -0.04 3.95 3.76 1pk8A1 SER 350 HB3 -0.40 0.18 -0.06 -0.04 3.93 3.61 1pk8A1 ASP 351 H -0.17 0.24 0.15 -0.55 8.40 8.08 1pk8A1 ASP 351 HA -0.14 0.13 0.45 -0.75 4.63 4.32 1pk8A1 ASP 351 HB2 -0.11 -0.01 0.12 -0.04 2.71 2.67 1pk8A1 ASP 351 HB3 -0.08 0.08 0.01 -0.04 2.70 2.66 1pk8A1 ARG 352 H -0.27 0.02 -0.15 -0.55 8.46 7.50 1pk8A1 ARG 352 HA -0.21 0.19 0.42 -0.75 4.34 3.99 1pk8A1 ARG 352 HB2 -0.25 0.04 0.09 -0.04 1.90 1.74 1pk8A1 ARG 352 HB3 -0.57 -0.13 0.09 -0.04 1.80 1.14 1pk8A1 ARG 352 HG2 -0.85 -0.01 -0.23 -0.04 1.67 0.54 1pk8A1 ARG 352 HG3 -0.11 0.14 0.02 -0.04 1.67 1.68 1pk8A1 ARG 352 HD2 -0.12 0.02 0.01 -0.04 3.22 3.08 1pk8A1 ARG 352 HD3 -0.39 -0.07 -0.02 -0.04 3.22 2.69 1pk8A1 TYR 353 H -0.56 -0.00 -0.15 -0.55 8.29 7.03 1pk8A1 TYR 353 HA -1.13 0.10 0.36 -0.75 4.56 3.13 1pk8A1 TYR 353 HB2 -0.25 -0.16 0.14 -0.04 3.06 2.75 1pk8A1 TYR 353 HB3 -0.17 0.04 -0.01 -0.04 2.98 2.80 1pk8A1 TYR 353 HD2 -0.94 0.03 -0.04 -0.04 7.15 6.15 1pk8A1 TYR 353 HE2 -0.15 0.05 -0.10 -0.04 6.85 6.61 1pk8A1 LYS 354 H -0.13 0.45 -0.31 -0.55 8.42 7.87 1pk8A1 LYS 354 HA 0.03 0.02 0.30 -0.75 4.32 3.91 1pk8A1 LYS 354 HB2 -0.23 0.02 0.06 -0.04 1.87 1.68 1pk8A1 LYS 354 HB3 -0.13 0.09 0.09 -0.04 1.79 1.80 1pk8A1 LYS 354 HG2 -0.12 0.01 -0.17 -0.04 1.46 1.14 1pk8A1 LYS 354 HG3 -0.71 -0.01 -0.02 -0.04 1.46 0.68 1pk8A1 LYS 354 HD2 -0.37 -0.03 -0.07 -0.04 1.69 1.18 1pk8A1 LYS 354 HD3 -0.18 -0.00 -0.06 -0.04 1.68 1.40 1pk8A1 LYS 354 HE2 -0.71 0.02 -0.05 -0.04 2.99 2.21 1pk8A1 LYS 354 HE3 -0.21 -0.01 -0.04 -0.04 2.99 2.69 1pk8A1 LEU 355 H -0.04 0.50 -0.20 -0.55 8.37 8.09 1pk8A1 LEU 355 HA 0.11 0.00 0.43 -0.75 4.35 4.14 1pk8A1 LEU 355 HB2 0.05 -0.00 0.14 -0.04 1.64 1.78 1pk8A1 LEU 355 HB3 0.11 0.17 0.19 -0.04 1.64 2.08 1pk8A1 LEU 355 HG 0.29 0.03 -0.18 -0.04 1.64 1.73 1pk8A1 LEU 355 HD13 0.08 -0.03 0.03 -0.04 0.93 0.98 1pk8A1 LEU 355 HD23 0.13 0.01 0.01 -0.04 0.89 1.00 1pk8A1 TRP 356 H 0.23 0.39 -0.20 -0.55 7.97 7.84 1pk8A1 TRP 356 HA 0.33 0.06 0.35 -0.75 4.62 4.61 1pk8A1 TRP 356 HB2 0.13 0.15 0.20 -0.04 3.23 3.67 1pk8A1 TRP 356 HB3 0.08 -0.08 -0.04 -0.04 3.23 3.14 1pk8A1 TRP 356 HD1 0.18 0.03 0.05 -0.04 7.22 7.44 1pk8A1 TRP 356 HE1 0.03 0.15 -0.10 -0.04 10.20 10.25 1pk8A1 TRP 356 HE3 0.01 -0.01 -0.06 -0.04 7.59 7.49 1pk8A1 TRP 356 HZ2 0.06 0.05 -0.11 -0.04 7.44 7.40 1pk8A1 TRP 356 HZ3 -0.01 -0.03 -0.15 -0.04 7.13 6.90 1pk8A1 TRP 356 HH2 0.21 -0.03 -0.13 -0.04 7.19 7.20 1pk8A1 VAL 357 H 0.36 0.42 -0.09 -0.55 8.24 8.39 1pk8A1 VAL 357 HA 0.24 0.01 0.35 -0.75 4.13 3.97 1pk8A1 VAL 357 HB 0.25 -0.04 -0.03 -0.04 2.12 2.26 1pk8A1 VAL 357 HG13 0.34 0.04 -0.19 -0.04 0.97 1.12 1pk8A1 VAL 357 HG23 0.13 -0.02 -0.21 -0.04 0.95 0.80 1pk8A1 ASP 358 H 0.24 0.47 -0.31 -0.55 8.40 8.25 1pk8A1 ASP 358 HA 0.16 0.06 0.43 -0.75 4.63 4.54 1pk8A1 ASP 358 HB2 0.15 0.08 0.18 -0.04 2.71 3.08 1pk8A1 ASP 358 HB3 0.11 -0.04 -0.06 -0.04 2.70 2.66 1pk8A1 THR 359 H 0.17 0.68 -0.05 -0.55 8.28 8.53 1pk8A1 THR 359 HA 0.02 0.02 0.36 -0.75 4.39 4.04 1pk8A1 THR 359 HB -0.11 -0.07 0.01 -0.04 4.32 4.11 1pk8A1 THR 359 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1pk8A1 CYS 360 H 0.17 0.50 -0.19 -0.55 8.50 8.44 1pk8A1 CYS 360 HA 0.01 0.02 0.45 -0.75 4.58 4.31 1pk8A1 CYS 360 HB2 0.18 0.07 0.04 -0.04 2.97 3.22 1pk8A1 CYS 360 HB3 0.14 -0.07 -0.05 -0.04 2.97 2.95 1pk8A1 SER 361 H 0.11 0.47 -0.41 -0.55 8.46 8.08 1pk8A1 SER 361 HA 0.10 -0.03 0.38 -0.75 4.49 4.18 1pk8A1 SER 361 HB2 0.05 0.04 0.15 -0.04 3.95 4.16 1pk8A1 SER 361 HB3 0.08 0.20 0.15 -0.04 3.93 4.32 1pk8A1 GLU 362 H 0.03 0.31 -0.70 -0.55 8.60 7.69 1pk8A1 GLU 362 HA 0.04 0.12 0.74 -0.75 4.29 4.43 1pk8A1 GLU 362 HB2 -0.02 0.13 0.02 -0.04 2.09 2.18 1pk8A1 GLU 362 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 1pk8A1 GLU 362 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.22 1pk8A1 GLU 362 HG3 0.03 0.28 -0.03 -0.04 2.34 2.58 1pk8A1 ILE 363 H -0.02 0.39 -0.15 -0.55 8.25 7.93 1pk8A1 ILE 363 HA -0.16 0.04 0.38 -0.75 4.18 3.69 1pk8A1 ILE 363 HB -0.76 -0.08 0.09 -0.04 1.89 1.10 1pk8A1 ILE 363 HG12 0.04 0.37 0.08 -0.04 1.49 1.94 1pk8A1 ILE 363 HG13 0.07 -0.06 -0.32 -0.04 1.21 0.86 1pk8A1 ILE 363 HG23 -0.22 0.02 0.05 -0.04 0.93 0.75 1pk8A1 ILE 363 HD13 -0.16 -0.03 -0.03 -0.04 0.88 0.62 1pk8A1 PHE 364 H -0.27 0.13 0.14 -0.55 8.34 7.78 1pk8A1 PHE 364 HA 0.17 0.03 0.30 -0.75 4.62 4.36 1pk8A1 PHE 364 HB2 0.20 0.12 -0.22 -0.04 3.15 3.21 1pk8A1 PHE 364 HB3 0.16 -0.03 0.07 -0.04 3.06 3.21 1pk8A1 PHE 364 HD2 0.21 0.01 -0.07 -0.04 7.28 7.39 1pk8A1 PHE 364 HE2 -0.24 -0.00 -0.05 -0.04 7.38 7.04 1pk8A1 PHE 364 HZ -0.61 0.08 -0.11 -0.04 7.32 6.64 1pk8A1 GLY 365 H 0.13 0.13 -0.24 -0.55 8.43 7.91 1pk8A1 GLY 365 HA2 0.09 -0.02 0.30 -0.51 4.01 3.87 1pk8A1 GLY 365 HA3 0.16 0.06 0.57 -0.51 4.01 4.28 1pk8A1 GLY 366 H 0.15 0.49 -0.65 -0.55 8.43 7.88 1pk8A1 GLY 366 HA2 0.07 0.18 0.40 -0.51 4.01 4.15 1pk8A1 GLY 366 HA3 0.07 0.14 0.89 -0.51 4.01 4.60 1pk8A1 LEU 367 H 0.08 0.84 0.24 -0.55 8.37 8.98 1pk8A1 LEU 367 HA 0.06 -0.03 0.89 -0.75 4.35 4.52 1pk8A1 LEU 367 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 1pk8A1 LEU 367 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.54 1pk8A1 LEU 367 HG 0.16 0.11 -0.14 -0.04 1.64 1.73 1pk8A1 LEU 367 HD13 0.25 -0.02 -0.13 -0.04 0.93 0.99 1pk8A1 LEU 367 HD23 0.24 -0.01 -0.21 -0.04 0.89 0.87 1pk8A1 ASP 368 H 0.03 0.03 0.20 -0.55 8.40 8.11 1pk8A1 ASP 368 HA 0.02 0.16 0.53 -0.75 4.63 4.58 1pk8A1 ASP 368 HB2 0.03 -0.11 0.18 -0.04 2.71 2.76 1pk8A1 ASP 368 HB3 0.02 -0.01 0.06 -0.04 2.70 2.74 1pk8A1 ILE 369 H -0.01 0.03 -0.02 -0.55 8.25 7.71 1pk8A1 ILE 369 HA -0.01 0.32 1.01 -0.75 4.18 4.74 1pk8A1 ILE 369 HB -0.02 -0.15 0.10 -0.04 1.89 1.78 1pk8A1 ILE 369 HG12 0.00 0.03 -0.02 -0.04 1.49 1.47 1pk8A1 ILE 369 HG13 0.00 -0.12 -0.30 -0.04 1.21 0.76 1pk8A1 ILE 369 HG23 0.01 0.04 -0.20 -0.04 0.93 0.73 1pk8A1 ILE 369 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1pk8A1 CYS 370 H 0.01 0.58 0.26 -0.55 8.50 8.80 1pk8A1 CYS 370 HA 0.03 0.23 0.56 -0.75 4.58 4.64 1pk8A1 CYS 370 HB2 0.10 0.08 0.16 -0.04 2.97 3.28 1pk8A1 CYS 370 HB3 0.04 -0.05 -0.35 -0.04 2.97 2.56 1pk8A1 ALA 371 H 0.12 0.45 0.36 -0.55 8.40 8.79 1pk8A1 ALA 371 HA 0.11 0.29 0.88 -0.75 4.34 4.88 1pk8A1 ALA 371 HB3 0.10 -0.03 -0.17 -0.04 1.41 1.27 1pk8A1 VAL 372 H 0.15 0.62 0.37 -0.55 8.24 8.83 1pk8A1 VAL 372 HA 0.10 0.28 1.19 -0.75 4.13 4.95 1pk8A1 VAL 372 HB 0.26 -0.08 0.14 -0.04 2.12 2.40 1pk8A1 VAL 372 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.66 1pk8A1 VAL 372 HG23 0.20 0.01 -0.26 -0.04 0.95 0.87 1pk8A1 GLU 373 H 0.05 0.80 0.41 -0.55 8.60 9.32 1pk8A1 GLU 373 HA 0.08 0.31 1.12 -0.75 4.29 5.05 1pk8A1 GLU 373 HB2 0.07 -0.07 0.12 -0.04 2.09 2.16 1pk8A1 GLU 373 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 1pk8A1 GLU 373 HG2 0.09 0.02 -0.11 -0.04 2.34 2.29 1pk8A1 GLU 373 HG3 0.10 -0.02 -0.20 -0.04 2.34 2.18 1pk8A1 ALA 374 H 0.09 0.68 0.43 -0.55 8.40 9.05 1pk8A1 ALA 374 HA -0.06 0.22 1.01 -0.75 4.34 4.75 1pk8A1 ALA 374 HB3 -0.07 -0.02 -0.18 -0.04 1.41 1.10 1pk8A1 LEU 375 H 0.04 0.79 0.38 -0.55 8.37 9.03 1pk8A1 LEU 375 HA 0.06 0.09 0.99 -0.75 4.35 4.74 1pk8A1 LEU 375 HB2 -0.01 0.01 0.13 -0.04 1.64 1.74 1pk8A1 LEU 375 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 1pk8A1 LEU 375 HG 0.02 0.01 -0.04 -0.04 1.64 1.60 1pk8A1 LEU 375 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.84 1pk8A1 LEU 375 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1pk8A1 HIS 376 H -0.03 0.68 0.38 -0.55 8.41 8.90 1pk8A1 HIS 376 HA -0.03 0.19 0.90 -0.75 4.63 4.93 1pk8A1 HIS 376 HB2 -0.28 -0.06 -0.07 -0.04 3.26 2.80 1pk8A1 HIS 376 HB3 -1.14 -0.02 0.17 -0.04 3.20 2.16 1pk8A1 HIS 376 HD2 -0.28 -0.05 -0.16 -0.04 6.97 6.43 1pk8A1 HIS 376 HE1 0.09 0.02 -0.09 -0.04 7.75 7.73 1pk8A1 GLY 377 H -0.16 0.97 0.21 -0.55 8.43 8.91 1pk8A1 GLY 377 HA2 -0.09 0.08 0.31 -0.51 4.01 3.80 1pk8A1 GLY 377 HA3 -0.05 -0.01 0.33 -0.51 4.01 3.77 1pk8A1 LYS 378 H -0.04 0.50 0.32 -0.55 8.42 8.65 1pk8A1 LYS 378 HA 0.04 0.11 0.57 -0.75 4.32 4.29 1pk8A1 LYS 378 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 1pk8A1 LYS 378 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1pk8A1 LYS 378 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.46 1pk8A1 LYS 378 HG3 0.02 0.02 -0.18 -0.04 1.46 1.27 1pk8A1 LYS 378 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 1pk8A1 LYS 378 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1pk8A1 LYS 378 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 1pk8A1 LYS 378 HE3 0.05 0.11 -0.39 -0.04 2.99 2.72 1pk8A1 ASP 379 H -0.03 0.02 -0.17 -0.55 8.40 7.68 1pk8A1 ASP 379 HA 0.01 0.19 0.56 -0.75 4.63 4.63 1pk8A1 ASP 379 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 1pk8A1 ASP 379 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1pk8A1 GLY 380 H -0.07 0.33 -0.82 -0.55 8.43 7.32 1pk8A1 GLY 380 HA2 -0.03 0.05 0.20 -0.51 4.01 3.72 1pk8A1 GLY 380 HA3 -0.01 0.13 0.51 -0.51 4.01 4.13 1pk8A1 ARG 381 H -0.12 -0.06 -0.39 -0.55 8.46 7.33 1pk8A1 ARG 381 HA -0.15 0.18 0.70 -0.75 4.34 4.32 1pk8A1 ARG 381 HB2 -0.01 -0.14 0.02 -0.04 1.90 1.73 1pk8A1 ARG 381 HB3 -0.34 0.14 -0.10 -0.04 1.80 1.46 1pk8A1 ARG 381 HG2 -0.09 0.05 -0.03 -0.04 1.67 1.56 1pk8A1 ARG 381 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.50 1pk8A1 ARG 381 HD2 -0.10 0.06 -0.03 -0.04 3.22 3.11 1pk8A1 ARG 381 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1pk8A1 ASP 382 H -0.16 0.18 0.21 -0.55 8.40 8.07 1pk8A1 ASP 382 HA -0.05 0.24 0.96 -0.75 4.63 5.02 1pk8A1 ASP 382 HB2 0.12 0.03 0.09 -0.04 2.71 2.92 1pk8A1 ASP 382 HB3 0.16 -0.03 -0.05 -0.04 2.70 2.74 1pk8A1 HIS 383 H 0.04 0.44 0.25 -0.55 8.41 8.59 1pk8A1 HIS 383 HA -0.17 0.44 0.84 -0.75 4.63 4.99 1pk8A1 HIS 383 HB2 -0.08 -0.14 0.15 -0.04 3.26 3.14 1pk8A1 HIS 383 HB3 -0.09 0.01 0.01 -0.04 3.20 3.08 1pk8A1 HIS 383 HD2 -0.08 -0.03 -0.04 -0.04 6.97 6.78 1pk8A1 HIS 383 HE1 -0.11 -0.11 -0.16 -0.04 7.75 7.33 1pk8A1 ILE 384 H -0.36 0.73 0.17 -0.55 8.25 8.24 1pk8A1 ILE 384 HA -0.31 0.10 0.73 -0.75 4.18 3.94 1pk8A1 ILE 384 HB -0.63 -0.04 -0.06 -0.04 1.89 1.12 1pk8A1 ILE 384 HG12 -1.29 -0.03 -0.14 -0.04 1.49 -0.01 1pk8A1 ILE 384 HG13 -1.06 0.07 -0.20 -0.04 1.21 -0.02 1pk8A1 ILE 384 HG23 -0.43 0.01 -0.12 -0.04 0.93 0.35 1pk8A1 ILE 384 HD13 -2.04 0.01 -0.19 -0.04 0.88 -1.39 1pk8A1 ILE 385 H -0.05 0.63 0.44 -0.55 8.25 8.72 1pk8A1 ILE 385 HA 0.18 0.23 1.08 -0.75 4.18 4.93 1pk8A1 ILE 385 HB 0.10 -0.01 0.06 -0.04 1.89 2.00 1pk8A1 ILE 385 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 1pk8A1 ILE 385 HG13 0.08 0.02 -0.24 -0.04 1.21 1.03 1pk8A1 ILE 385 HG23 0.04 0.03 -0.19 -0.04 0.93 0.77 1pk8A1 ILE 385 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 1pk8A1 GLU 386 H 0.00 0.25 0.27 -0.55 8.60 8.57 1pk8A1 GLU 386 HA 0.13 0.07 0.39 -0.75 4.29 4.12 1pk8A1 GLU 386 HB2 0.15 0.32 0.00 -0.04 2.09 2.53 1pk8A1 GLU 386 HB3 0.11 -0.12 -0.20 -0.04 1.99 1.74 1pk8A1 GLU 386 HG2 0.17 -0.01 -0.44 -0.04 2.34 2.02 1pk8A1 GLU 386 HG3 0.17 0.01 0.10 -0.04 2.34 2.58 1pk8A1 VAL 387 H 0.13 0.27 0.18 -0.55 8.24 8.27 1pk8A1 VAL 387 HA 0.15 0.36 1.16 -0.75 4.13 5.05 1pk8A1 VAL 387 HB 0.11 -0.04 -0.00 -0.04 2.12 2.14 1pk8A1 VAL 387 HG13 0.13 -0.01 0.00 -0.04 0.97 1.04 1pk8A1 VAL 387 HG23 0.23 0.04 -0.10 -0.04 0.95 1.08 1pk8A1 VAL 388 H 0.20 0.53 0.33 -0.55 8.24 8.76 1pk8A1 VAL 388 HA 0.46 0.17 0.97 -0.75 4.13 4.99 1pk8A1 VAL 388 HB 0.18 -0.02 -0.01 -0.04 2.12 2.23 1pk8A1 VAL 388 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 1pk8A1 VAL 388 HG23 0.13 0.02 -0.06 -0.04 0.95 1.00 1pk8A1 GLY 389 H 0.01 0.06 0.09 -0.55 8.43 8.04 1pk8A1 GLY 389 HA2 -0.30 0.30 0.72 -0.51 4.01 4.22 1pk8A1 GLY 389 HA3 -0.66 -0.03 0.40 -0.51 4.01 3.21 1pk8A1 SER 390 H -0.18 0.09 0.18 -0.55 8.46 8.01 1pk8A1 SER 390 HA -0.04 0.12 0.38 -0.75 4.49 4.20 1pk8A1 SER 390 HB2 -0.04 0.15 0.17 -0.04 3.95 4.19 1pk8A1 SER 390 HB3 -0.05 -0.14 0.25 -0.04 3.93 3.95 1pk8A1 SER 391 H -0.01 -0.08 -0.66 -0.55 8.46 7.17 1pk8A1 SER 391 HA -0.05 0.30 0.76 -0.75 4.49 4.74 1pk8A1 SER 391 HB2 -0.24 -0.00 -0.42 -0.04 3.95 3.24 1pk8A1 SER 391 HB3 0.01 0.08 -0.52 -0.04 3.93 3.45 1pk8A1 MET 392 H 0.02 0.35 -0.35 -0.55 8.47 7.94 1pk8A1 MET 392 HA 0.09 -0.02 0.33 -0.75 4.52 4.17 1pk8A1 MET 392 HB2 0.07 0.02 -0.13 -0.04 2.15 2.07 1pk8A1 MET 392 HB3 0.08 -0.05 -0.10 -0.04 2.03 1.91 1pk8A1 MET 392 HG2 0.03 0.19 -0.14 -0.04 2.63 2.66 1pk8A1 MET 392 HG3 0.04 -0.04 -0.26 -0.04 2.56 2.26 1pk8A1 MET 392 HE3 0.05 -0.02 -0.20 -0.04 2.10 1.89 1pk8A1 PRO 393 HA -0.01 0.05 0.45 -0.51 4.44 4.42 1pk8A1 PRO 393 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 1pk8A1 PRO 393 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1pk8A1 PRO 393 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.96 1pk8A1 PRO 393 HG3 0.04 -0.01 0.01 -0.04 2.03 2.03 1pk8A1 PRO 393 HD2 0.08 0.02 0.13 -0.04 3.68 3.86 1pk8A1 PRO 393 HD3 0.09 0.13 0.17 -0.04 3.65 3.99 1pk8A1 LEU 394 H -0.01 0.09 0.12 -0.55 8.37 8.02 1pk8A1 LEU 394 HA 0.01 0.09 0.53 -0.75 4.35 4.23 1pk8A1 LEU 394 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 1pk8A1 LEU 394 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 1pk8A1 LEU 394 HG 0.04 0.06 -0.01 -0.04 1.64 1.69 1pk8A1 LEU 394 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 1pk8A1 LEU 394 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1pk8A1 ILE 395 H -0.06 0.17 0.07 -0.55 8.25 7.88 1pk8A1 ILE 395 HA -0.13 0.25 0.84 -0.75 4.18 4.38 1pk8A1 ILE 395 HB -0.25 -0.09 0.02 -0.04 1.89 1.53 1pk8A1 ILE 395 HG12 -0.09 0.05 -0.09 -0.04 1.49 1.32 1pk8A1 ILE 395 HG13 -0.68 -0.06 -0.35 -0.04 1.21 0.07 1pk8A1 ILE 395 HG23 -0.06 0.06 -0.40 -0.04 0.93 0.49 1pk8A1 ILE 395 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 1pk8A1 GLY 396 H -0.27 0.16 0.09 -0.55 8.43 7.86 1pk8A1 GLY 396 HA2 -0.27 0.08 0.30 -0.51 4.01 3.62 1pk8A1 GLY 396 HA3 -0.65 0.07 0.47 -0.51 4.01 3.39 1pk8A1 ASP 397 H 0.07 0.17 0.13 -0.55 8.40 8.23 1pk8A1 ASP 397 HA -0.07 0.20 0.75 -0.75 4.63 4.75 1pk8A1 ASP 397 HB2 -0.13 0.05 0.20 -0.04 2.71 2.79 1pk8A1 ASP 397 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 1pk8A1 HIS 398 H 0.13 0.24 -0.28 -0.55 8.41 7.96 1pk8A1 HIS 398 HA 0.05 0.24 0.89 -0.75 4.63 5.05 1pk8A1 HIS 398 HB2 0.19 0.06 0.03 -0.04 3.26 3.50 1pk8A1 HIS 398 HB3 0.08 -0.03 0.16 -0.04 3.20 3.37 1pk8A1 HIS 398 HD2 0.16 -0.06 -0.06 -0.04 6.97 6.96 1pk8A1 HIS 398 HE1 0.02 0.04 -0.00 -0.04 7.75 7.76 1pk8A1 GLN 399 H 0.02 0.25 -0.25 -0.55 8.47 7.94 1pk8A1 GLN 399 HA 0.03 0.09 0.33 -0.75 4.36 4.05 1pk8A1 GLN 399 HB2 -0.02 0.01 -0.04 -0.04 2.15 2.06 1pk8A1 GLN 399 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.88 1pk8A1 GLN 399 HG2 -0.04 -0.05 -0.37 -0.04 2.40 1.90 1pk8A1 GLN 399 HG3 -0.04 0.11 -0.33 -0.04 2.39 2.09 1pk8A1 GLN 399 HE21 -0.08 -0.01 -0.05 -0.04 6.97 6.79 1pk8A1 GLN 399 HE22 -0.09 0.14 -0.17 -0.04 7.69 7.52 1pk8A1 ASP 400 H 0.02 0.14 -0.23 -0.55 8.40 7.78 1pk8A1 ASP 400 HA -0.01 0.11 0.41 -0.75 4.63 4.39 1pk8A1 ASP 400 HB2 0.05 0.03 0.03 -0.04 2.71 2.78 1pk8A1 ASP 400 HB3 0.05 0.01 -0.01 -0.04 2.70 2.70 1pk8A1 GLU 401 H 0.09 0.08 -0.39 -0.55 8.60 7.82 1pk8A1 GLU 401 HA 0.07 0.11 0.45 -0.75 4.29 4.16 1pk8A1 GLU 401 HB2 0.15 -0.01 0.08 -0.04 2.09 2.26 1pk8A1 GLU 401 HB3 0.15 0.13 0.12 -0.04 1.99 2.35 1pk8A1 GLU 401 HG2 0.04 -0.01 -0.21 -0.04 2.34 2.12 1pk8A1 GLU 401 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 1pk8A1 ASP 402 H 0.06 0.53 -0.08 -0.55 8.40 8.36 1pk8A1 ASP 402 HA 0.04 0.05 0.37 -0.75 4.63 4.33 1pk8A1 ASP 402 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 1pk8A1 ASP 402 HB3 0.05 0.01 -0.06 -0.04 2.70 2.66 1pk8A1 LYS 403 H -0.08 0.49 -0.25 -0.55 8.42 8.03 1pk8A1 LYS 403 HA 0.06 0.04 0.37 -0.75 4.32 4.04 1pk8A1 LYS 403 HB2 -0.60 0.12 0.08 -0.04 1.87 1.44 1pk8A1 LYS 403 HB3 -1.22 -0.03 -0.04 -0.04 1.79 0.46 1pk8A1 LYS 403 HG2 -0.51 -0.03 -0.03 -0.04 1.46 0.84 1pk8A1 LYS 403 HG3 -0.24 0.20 0.06 -0.04 1.46 1.44 1pk8A1 LYS 403 HD2 -0.56 -0.01 -0.07 -0.04 1.69 1.01 1pk8A1 LYS 403 HD3 -1.10 -0.05 -0.09 -0.04 1.68 0.40 1pk8A1 LYS 403 HE2 -0.25 -0.01 -0.09 -0.04 2.99 2.59 1pk8A1 LYS 403 HE3 -0.16 -0.03 -0.22 -0.04 2.99 2.54 1pk8A1 GLN 404 H -0.01 0.36 -0.34 -0.55 8.47 7.93 1pk8A1 GLN 404 HA 0.04 0.08 0.48 -0.75 4.36 4.21 1pk8A1 GLN 404 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 1pk8A1 GLN 404 HB3 0.03 -0.03 0.02 -0.04 2.02 2.01 1pk8A1 GLN 404 HG2 0.13 0.04 0.05 -0.04 2.40 2.58 1pk8A1 GLN 404 HG3 0.24 0.05 0.06 -0.04 2.39 2.70 1pk8A1 GLN 404 HE21 0.04 -0.05 -0.07 -0.04 6.97 6.84 1pk8A1 GLN 404 HE22 0.15 0.02 -0.07 -0.04 7.69 7.75 1pk8A1 LEU 405 H 0.02 0.48 -0.18 -0.55 8.37 8.14 1pk8A1 LEU 405 HA 0.00 0.02 0.45 -0.75 4.35 4.07 1pk8A1 LEU 405 HB2 0.02 0.12 0.20 -0.04 1.64 1.94 1pk8A1 LEU 405 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1pk8A1 LEU 405 HG 0.02 0.12 0.00 -0.04 1.64 1.74 1pk8A1 LEU 405 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 1pk8A1 LEU 405 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1pk8A1 ILE 406 H 0.05 0.52 -0.25 -0.55 8.25 8.02 1pk8A1 ILE 406 HA 0.02 -0.00 0.39 -0.75 4.18 3.84 1pk8A1 ILE 406 HB 0.23 0.12 0.12 -0.04 1.89 2.33 1pk8A1 ILE 406 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.42 1pk8A1 ILE 406 HG13 0.07 0.09 -0.00 -0.04 1.21 1.32 1pk8A1 ILE 406 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1pk8A1 ILE 406 HD13 0.15 -0.02 -0.12 -0.04 0.88 0.85 1pk8A1 VAL 407 H -0.02 0.43 -0.25 -0.55 8.24 7.85 1pk8A1 VAL 407 HA -0.37 -0.00 0.36 -0.75 4.13 3.37 1pk8A1 VAL 407 HB -0.17 0.11 0.17 -0.04 2.12 2.20 1pk8A1 VAL 407 HG13 -0.40 0.03 -0.17 -0.04 0.97 0.39 1pk8A1 VAL 407 HG23 -0.77 0.05 -0.12 -0.04 0.95 0.07 1pk8A1 GLU 408 H -0.04 0.53 -0.16 -0.55 8.60 8.38 1pk8A1 GLU 408 HA -0.02 0.02 0.34 -0.75 4.29 3.87 1pk8A1 GLU 408 HB2 -0.01 0.11 0.16 -0.04 2.09 2.30 1pk8A1 GLU 408 HB3 -0.01 0.11 0.13 -0.04 1.99 2.17 1pk8A1 GLU 408 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.18 1pk8A1 GLU 408 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1pk8A1 LEU 409 H -0.01 0.50 -0.25 -0.55 8.37 8.07 1pk8A1 LEU 409 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1pk8A1 LEU 409 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 1pk8A1 LEU 409 HB3 0.01 0.10 0.15 -0.04 1.64 1.85 1pk8A1 LEU 409 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1pk8A1 LEU 409 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1pk8A1 LEU 409 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.76 1pk8A1 VAL 410 H 0.02 0.68 -0.09 -0.55 8.24 8.31 1pk8A1 VAL 410 HA -0.09 -0.00 0.36 -0.75 4.13 3.65 1pk8A1 VAL 410 HB 0.23 0.10 0.13 -0.04 2.12 2.54 1pk8A1 VAL 410 HG13 -0.22 -0.01 -0.27 -0.04 0.97 0.43 1pk8A1 VAL 410 HG23 0.05 0.00 -0.01 -0.04 0.95 0.94 1pk8A1 VAL 411 H 0.05 0.88 -0.09 -0.55 8.24 8.53 1pk8A1 VAL 411 HA -0.05 -0.01 0.29 -0.75 4.13 3.60 1pk8A1 VAL 411 HB 0.00 0.09 0.09 -0.04 2.12 2.26 1pk8A1 VAL 411 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 1pk8A1 VAL 411 HG23 0.16 0.02 -0.06 -0.04 0.95 1.03 1pk8A1 ASN 412 H -0.04 0.56 -0.24 -0.55 8.53 8.27 1pk8A1 ASN 412 HA -0.06 -0.03 0.44 -0.75 4.76 4.36 1pk8A1 ASN 412 HB2 -0.02 0.13 0.18 -0.04 2.88 3.14 1pk8A1 ASN 412 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.69 1pk8A1 ASN 412 HD21 -0.01 -0.10 -0.03 -0.04 7.03 6.86 1pk8A1 ASN 412 HD22 -0.01 -0.06 -0.05 -0.04 7.74 7.58 1pk8A1 LYS 413 H -0.08 0.52 -0.15 -0.55 8.42 8.16 1pk8A1 LYS 413 HA 0.02 0.01 0.47 -0.75 4.32 4.07 1pk8A1 LYS 413 HB2 -0.11 0.06 0.13 -0.04 1.87 1.90 1pk8A1 LYS 413 HB3 0.21 -0.02 -0.03 -0.04 1.79 1.91 1pk8A1 LYS 413 HG2 0.02 0.09 0.05 -0.04 1.46 1.58 1pk8A1 LYS 413 HG3 0.10 -0.10 -0.03 -0.04 1.46 1.38 1pk8A1 LYS 413 HD2 0.13 0.02 0.04 -0.04 1.69 1.83 1pk8A1 LYS 413 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1pk8A1 LYS 413 HE2 0.04 -0.02 0.00 -0.04 2.99 2.98 1pk8A1 LYS 413 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95 1pk8A1 MET 414 H -0.34 0.65 -0.17 -0.55 8.47 8.06 1pk8A1 MET 414 HA -0.20 0.06 0.30 -0.75 4.52 3.93 1pk8A1 MET 414 HB2 -0.26 0.09 0.07 -0.04 2.15 2.01 1pk8A1 MET 414 HB3 -0.19 -0.07 -0.11 -0.04 2.03 1.61 1pk8A1 MET 414 HG2 -1.08 -0.02 -0.13 -0.04 2.63 1.36 1pk8A1 MET 414 HG3 -1.11 0.15 -0.11 -0.04 2.56 1.44 1pk8A1 MET 414 HE3 -0.08 0.00 -0.26 -0.04 2.10 1.73 1pk8A1 THR 415 H -0.14 0.49 -0.23 -0.55 8.28 7.86 1pk8A1 THR 415 HA -0.25 -0.05 0.36 -0.75 4.39 3.69 1pk8A1 THR 415 HB -0.12 0.20 0.13 -0.04 4.32 4.49 1pk8A1 THR 415 HG23 -0.50 -0.04 -0.01 -0.04 1.22 0.63 1pk8A1 GLN 416 H -0.02 0.34 -0.48 -0.55 8.47 7.76 1pk8A1 GLN 416 HA 0.05 -0.01 0.55 -0.75 4.36 4.18 1pk8A1 GLN 416 HB2 0.05 0.17 0.26 -0.04 2.15 2.58 1pk8A1 GLN 416 HB3 0.05 -0.08 0.16 -0.04 2.02 2.11 1pk8A1 GLN 416 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 1pk8A1 GLN 416 HG3 0.01 0.21 0.09 -0.04 2.39 2.66 1pk8A1 GLN 416 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 1pk8A1 GLN 416 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1pk8A1 ALA 417 H 0.07 0.46 -0.07 -0.55 8.40 8.31 1pk8A1 ALA 417 HA 0.07 -0.04 0.17 -0.75 4.34 3.78 1pk8A1 ALA 417 HB3 0.10 0.13 0.14 -0.04 1.41 1.74