============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 23 0.900 74.039 -32.547 62.304 -99.200 -91.000 PHE 27 1.000 64.122 -27.774 64.148 -99.200 -91.000 TYR 31 0.840 58.671 -26.889 67.413 -99.200 -91.000 TYR 32 0.840 58.144 -30.779 70.734 -99.200 -91.000 PHE 35 1.000 56.499 -25.170 73.072 -99.200 -91.000 HIS 43 0.900 61.927 -33.076 73.290 -99.200 -91.000 TYR 60 0.840 63.872 -34.587 60.222 -99.200 -91.000 PHE 69 1.000 62.038 -22.835 66.949 -99.200 -91.000 TRP 75 1.040 65.618 -12.219 59.975 -99.200 -91.000 TRP6 75 1.020 63.442 -11.294 59.972 -99.200 -91.000 TRP 87 1.040 63.334 -12.875 66.692 -99.200 -91.000 TRP6 87 1.020 61.734 -14.536 67.197 -99.200 -91.000 PHE 93 1.000 53.501 -16.475 51.106 -99.200 -91.000 PHE 105 1.000 56.340 -16.785 36.442 -99.200 -91.000 HIS 107 0.900 54.454 -22.359 45.333 -99.200 -91.000 HIS 111 0.900 58.820 -14.133 48.832 -99.200 -91.000 TYR 114 0.840 52.549 -11.327 52.647 -99.200 -91.000 PHE 128 1.000 60.293 -22.352 45.679 -99.200 -91.000 HIS 136 0.900 66.367 -36.380 41.852 -99.200 -91.000 PHE 138 1.000 62.129 -28.559 43.454 -99.200 -91.000 TRP 141 1.040 70.490 -21.981 38.238 -99.200 -91.000 TRP6 141 1.020 71.882 -22.601 36.430 -99.200 -91.000 TYR 148 0.840 67.167 -2.084 37.972 -99.200 -91.000 TYR 151 0.840 72.448 -5.410 29.185 -99.200 -91.000 PHE 167 1.000 71.216 -14.821 36.661 -99.200 -91.000 TRP 176 1.040 66.098 -11.773 29.437 -99.200 -91.000 TRP6 176 1.020 67.736 -10.121 29.841 -99.200 -91.000 TYR 180 0.840 72.290 -5.033 24.123 -99.200 -91.000 PHE 183 1.000 67.843 2.772 35.829 -99.200 -91.000 PHE 200 1.000 59.474 -20.127 34.282 -99.200 -91.000 TYR 214 0.840 69.743 20.286 43.134 -99.200 -91.000 TRP 216 1.040 66.569 21.694 35.500 -99.200 -91.000 TRP6 216 1.020 65.536 21.980 33.396 -99.200 -91.000 PHE 217 1.000 66.287 15.484 41.539 -99.200 -91.000 TRP 224 1.040 67.764 0.119 43.758 -99.200 -91.000 TRP6 224 1.020 69.650 -0.241 42.382 -99.200 -91.000 TYR 225 0.840 66.533 -3.708 42.668 -99.200 -91.000 PHE 242 1.000 63.815 -27.218 53.944 -99.200 -91.000 PHE 247 1.000 66.777 -14.178 52.978 -99.200 -91.000 TRP 250 1.040 61.983 -2.618 56.236 -99.200 -91.000 TRP6 250 1.020 60.251 -3.847 57.273 -99.200 -91.000 TYR 251 0.840 66.905 -1.861 48.896 -99.200 -91.000 HIS 265 0.900 60.847 14.082 47.681 -99.200 -91.000 PHE 267 1.000 63.590 3.325 48.122 -99.200 -91.000 HIS 277 0.900 65.977 7.320 63.894 -99.200 -91.000 HIS 278 0.900 56.287 5.618 61.245 -99.200 -91.000 PHE 284 1.000 61.938 -3.990 69.939 -99.200 -91.000 HIS 287 0.900 60.328 -9.380 67.684 -99.200 -91.000 TYR 292 0.840 50.063 -12.973 69.900 -99.200 -91.000 PHE 297 1.000 74.508 -19.356 59.816 -99.200 -91.000 TYR 298 0.840 67.578 -18.080 56.530 -99.200 -91.000 TYR 299 0.840 75.293 -23.271 56.640 -99.200 -91.000 TYR 300 0.840 76.398 -15.590 51.883 -99.200 -91.000 TRP 305 1.040 77.278 -19.344 36.785 -99.200 -91.000 TRP6 305 1.020 75.869 -17.963 38.091 -99.200 -91.000 HIS 308 0.900 72.427 -28.002 35.768 -99.200 -91.000 TRP 310 1.040 74.692 -26.516 31.670 -99.200 -91.000 TRP6 310 1.020 72.793 -25.126 31.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oroA1 MET 114 HA 0.00 -0.08 0.18 -0.75 4.52 3.87 2oroA1 MET 114 HB2 0.01 -0.01 0.02 -0.04 2.15 2.12 2oroA1 MET 114 HB3 0.01 -0.01 -0.00 -0.04 2.03 1.98 2oroA1 MET 114 HG2 0.00 -0.01 0.03 -0.04 2.63 2.62 2oroA1 MET 114 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2oroA1 MET 114 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2oroA1 ASN 115 H 0.00 0.06 -0.01 -0.55 8.53 8.03 2oroA1 ASN 115 HA 0.00 0.22 0.79 -0.75 4.76 5.02 2oroA1 ASN 115 HB2 0.00 0.01 0.14 -0.04 2.88 2.98 2oroA1 ASN 115 HB3 0.00 0.02 -0.08 -0.04 2.79 2.68 2oroA1 ASN 115 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.97 2oroA1 ASN 115 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 2oroA1 PRO 116 HA -0.00 0.02 0.47 -0.51 4.44 4.42 2oroA1 PRO 116 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 2oroA1 PRO 116 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2oroA1 PRO 116 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2oroA1 PRO 116 HG3 0.01 -0.01 0.02 -0.04 2.03 2.01 2oroA1 PRO 116 HD2 0.01 0.15 -0.07 -0.04 3.68 3.72 2oroA1 PRO 116 HD3 0.01 -0.03 -0.40 -0.04 3.65 3.19 2oroA1 LYS 117 H -0.01 0.07 0.17 -0.55 8.42 8.10 2oroA1 LYS 117 HA 0.01 0.14 0.80 -0.75 4.32 4.52 2oroA1 LYS 117 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 2oroA1 LYS 117 HB3 -0.02 0.04 0.11 -0.04 1.79 1.87 2oroA1 LYS 117 HG2 -0.08 -0.07 0.08 -0.04 1.46 1.35 2oroA1 LYS 117 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.14 2oroA1 LYS 117 HD2 -0.06 0.08 -0.00 -0.04 1.69 1.66 2oroA1 LYS 117 HD3 -0.13 -0.03 0.05 -0.04 1.68 1.53 2oroA1 LYS 117 HE2 -0.43 -0.04 0.04 -0.04 2.99 2.51 2oroA1 LYS 117 HE3 -0.55 0.02 -0.04 -0.04 2.99 2.38 2oroA1 SER 118 H 0.03 0.12 0.14 -0.55 8.46 8.20 2oroA1 SER 118 HA 0.06 0.05 0.65 -0.75 4.49 4.50 2oroA1 SER 118 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 2oroA1 SER 118 HB3 0.04 0.08 0.15 -0.04 3.93 4.16 2oroA1 LEU 119 H 0.13 0.11 0.16 -0.55 8.37 8.23 2oroA1 LEU 119 HA 0.28 0.23 0.67 -0.75 4.35 4.77 2oroA1 LEU 119 HB2 0.23 -0.04 0.09 -0.04 1.64 1.88 2oroA1 LEU 119 HB3 0.39 -0.02 0.19 -0.04 1.64 2.17 2oroA1 LEU 119 HG 0.13 0.04 0.02 -0.04 1.64 1.79 2oroA1 LEU 119 HD13 0.19 -0.01 0.03 -0.04 0.93 1.11 2oroA1 LEU 119 HD23 0.19 0.03 -0.05 -0.04 0.89 1.02 2oroA1 THR 120 H 0.17 0.02 -0.25 -0.55 8.28 7.68 2oroA1 THR 120 HA 0.25 0.29 0.83 -0.75 4.39 5.01 2oroA1 THR 120 HB 0.06 -0.06 -0.04 -0.04 4.32 4.24 2oroA1 THR 120 HG23 0.02 -0.00 -0.42 -0.04 1.22 0.79 2oroA1 ARG 121 H 0.07 0.73 0.19 -0.55 8.46 8.89 2oroA1 ARG 121 HA -0.17 0.08 0.78 -0.75 4.34 4.28 2oroA1 ARG 121 HB2 -0.85 0.01 -0.10 -0.04 1.90 0.92 2oroA1 ARG 121 HB3 -0.17 0.01 0.08 -0.04 1.80 1.69 2oroA1 ARG 121 HG2 -0.25 -0.06 -0.11 -0.04 1.67 1.21 2oroA1 ARG 121 HG3 -0.15 0.17 -0.26 -0.04 1.67 1.39 2oroA1 ARG 121 HD2 -0.19 -0.01 -0.08 -0.04 3.22 2.89 2oroA1 ARG 121 HD3 -0.22 -0.04 0.01 -0.04 3.22 2.94 2oroA1 GLY 122 H -0.08 0.09 0.02 -0.55 8.43 7.91 2oroA1 GLY 122 HA2 -0.06 0.01 0.37 -0.51 4.01 3.83 2oroA1 GLY 122 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 2oroA1 PRO 123 HA -0.04 0.08 0.57 -0.51 4.44 4.53 2oroA1 PRO 123 HB2 -0.05 0.15 0.05 -0.04 2.28 2.39 2oroA1 PRO 123 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 2oroA1 PRO 123 HG2 -0.05 0.03 0.00 -0.04 2.03 1.97 2oroA1 PRO 123 HG3 -0.07 0.04 0.03 -0.04 2.03 1.99 2oroA1 PRO 123 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 2oroA1 PRO 123 HD3 -0.08 0.09 0.16 -0.04 3.65 3.78 2oroA1 ARG 124 H -0.03 0.17 0.22 -0.55 8.46 8.26 2oroA1 ARG 124 HA -0.03 0.15 0.73 -0.75 4.34 4.44 2oroA1 ARG 124 HB2 -0.02 -0.05 -0.10 -0.04 1.90 1.69 2oroA1 ARG 124 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 2oroA1 ARG 124 HG2 -0.04 0.03 -0.08 -0.04 1.67 1.54 2oroA1 ARG 124 HG3 -0.04 -0.01 -0.38 -0.04 1.67 1.19 2oroA1 ARG 124 HD2 -0.04 -0.05 -0.13 -0.04 3.22 2.95 2oroA1 ARG 124 HD3 -0.03 0.11 -0.08 -0.04 3.22 3.18 2oroA1 ASP 125 H -0.02 0.02 0.20 -0.55 8.40 8.05 2oroA1 ASP 125 HA -0.01 0.13 0.57 -0.75 4.63 4.57 2oroA1 ASP 125 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 2oroA1 ASP 125 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.65 2oroA1 LYS 126 H -0.01 -0.01 0.24 -0.55 8.42 8.09 2oroA1 LYS 126 HA 0.01 0.13 0.69 -0.75 4.32 4.40 2oroA1 LYS 126 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 2oroA1 LYS 126 HB3 0.00 -0.01 0.03 -0.04 1.79 1.76 2oroA1 LYS 126 HG2 -0.01 -0.13 0.03 -0.04 1.46 1.31 2oroA1 LYS 126 HG3 -0.00 0.10 -0.01 -0.04 1.46 1.50 2oroA1 LYS 126 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2oroA1 LYS 126 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 2oroA1 LYS 126 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 2oroA1 LYS 126 HE3 -0.00 0.11 0.03 -0.04 2.99 3.08 2oroA1 PRO 127 HA -0.00 0.22 0.52 -0.51 4.44 4.67 2oroA1 PRO 127 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.19 2oroA1 PRO 127 HB3 0.01 0.11 0.09 -0.04 2.02 2.18 2oroA1 PRO 127 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2oroA1 PRO 127 HG3 0.01 -0.02 -0.02 -0.04 2.03 1.96 2oroA1 PRO 127 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2oroA1 PRO 127 HD3 0.02 0.10 0.20 -0.04 3.65 3.93 2oroA1 THR 128 H -0.01 0.16 0.17 -0.55 8.28 8.06 2oroA1 THR 128 HA -0.00 0.11 0.62 -0.75 4.39 4.36 2oroA1 THR 128 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 2oroA1 THR 128 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2oroA1 PRO 129 HA 0.02 0.09 0.43 -0.51 4.44 4.46 2oroA1 PRO 129 HB2 0.02 -0.14 0.04 -0.04 2.28 2.16 2oroA1 PRO 129 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 2oroA1 PRO 129 HG2 0.02 -0.07 0.11 -0.04 2.03 2.06 2oroA1 PRO 129 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 2oroA1 PRO 129 HD2 0.01 0.07 0.24 -0.04 3.68 3.97 2oroA1 PRO 129 HD3 0.01 0.28 0.26 -0.04 3.65 4.15 2oroA1 LEU 130 H 0.02 0.20 0.20 -0.55 8.37 8.25 2oroA1 LEU 130 HA 0.04 0.13 0.31 -0.75 4.35 4.07 2oroA1 LEU 130 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 2oroA1 LEU 130 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 2oroA1 LEU 130 HG 0.02 -0.03 0.13 -0.04 1.64 1.71 2oroA1 LEU 130 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2oroA1 LEU 130 HD23 0.03 0.01 0.06 -0.04 0.89 0.96 2oroA1 GLU 131 H 0.02 0.07 -0.34 -0.55 8.60 7.81 2oroA1 GLU 131 HA 0.01 0.09 0.40 -0.75 4.29 4.03 2oroA1 GLU 131 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 2oroA1 GLU 131 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2oroA1 GLU 131 HG2 0.02 0.03 -0.14 -0.04 2.34 2.21 2oroA1 GLU 131 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 2oroA1 GLU 132 H 0.04 0.46 -0.32 -0.55 8.60 8.24 2oroA1 GLU 132 HA 0.06 0.14 0.79 -0.75 4.29 4.54 2oroA1 GLU 132 HB2 0.06 -0.06 0.03 -0.04 2.09 2.08 2oroA1 GLU 132 HB3 0.07 0.14 0.09 -0.04 1.99 2.24 2oroA1 GLU 132 HG2 0.18 0.01 -0.22 -0.04 2.34 2.27 2oroA1 GLU 132 HG3 0.23 -0.02 0.02 -0.04 2.34 2.53 2oroA1 LEU 133 H 0.07 0.38 -0.04 -0.55 8.37 8.24 2oroA1 LEU 133 HA 0.17 0.05 0.27 -0.75 4.35 4.08 2oroA1 LEU 133 HB2 0.08 0.08 -0.03 -0.04 1.64 1.73 2oroA1 LEU 133 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 2oroA1 LEU 133 HG 0.14 -0.07 -0.25 -0.04 1.64 1.42 2oroA1 LEU 133 HD13 0.22 0.01 -0.01 -0.04 0.93 1.10 2oroA1 LEU 133 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.94 2oroA1 LEU 134 H 0.04 0.55 -0.05 -0.55 8.37 8.37 2oroA1 LEU 134 HA -0.02 -0.02 0.26 -0.75 4.35 3.81 2oroA1 LEU 134 HB2 0.01 0.23 0.13 -0.04 1.64 1.97 2oroA1 LEU 134 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2oroA1 LEU 134 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 2oroA1 LEU 134 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2oroA1 LEU 134 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2oroA1 PRO 135 HA -0.03 -0.00 0.38 -0.51 4.44 4.28 2oroA1 PRO 135 HB2 -0.23 0.09 -0.02 -0.04 2.28 2.08 2oroA1 PRO 135 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.92 2oroA1 PRO 135 HG2 -0.06 0.21 0.07 -0.04 2.03 2.21 2oroA1 PRO 135 HG3 -0.04 -0.05 0.03 -0.04 2.03 1.93 2oroA1 PRO 135 HD2 0.01 0.22 -0.69 -0.04 3.68 3.18 2oroA1 PRO 135 HD3 -0.00 0.05 -0.05 -0.04 3.65 3.60 2oroA1 HIS 136 H 0.03 0.42 -0.35 -0.55 8.41 7.97 2oroA1 HIS 136 HA 0.07 0.04 0.43 -0.75 4.63 4.42 2oroA1 HIS 136 HB2 0.07 0.22 -0.01 -0.04 3.26 3.49 2oroA1 HIS 136 HB3 0.08 -0.22 -0.30 -0.04 3.20 2.72 2oroA1 HIS 136 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.90 2oroA1 HIS 136 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 2oroA1 ALA 137 H 0.14 0.77 -0.03 -0.55 8.40 8.73 2oroA1 ALA 137 HA 0.25 -0.01 0.51 -0.75 4.34 4.33 2oroA1 ALA 137 HB3 -0.24 0.02 0.06 -0.04 1.41 1.21 2oroA1 ILE 138 H 0.02 0.76 -0.07 -0.55 8.25 8.42 2oroA1 ILE 138 HA 0.05 -0.04 0.40 -0.75 4.18 3.83 2oroA1 ILE 138 HB 0.02 0.13 0.11 -0.04 1.89 2.11 2oroA1 ILE 138 HG12 0.00 -0.07 0.03 -0.04 1.49 1.41 2oroA1 ILE 138 HG13 -0.02 0.14 0.05 -0.04 1.21 1.34 2oroA1 ILE 138 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 2oroA1 ILE 138 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2oroA1 GLU 139 H 0.08 0.54 -0.23 -0.55 8.60 8.45 2oroA1 GLU 139 HA 0.08 -0.01 0.43 -0.75 4.29 4.04 2oroA1 GLU 139 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 2oroA1 GLU 139 HB3 0.12 0.12 0.18 -0.04 1.99 2.37 2oroA1 GLU 139 HG2 0.08 0.03 -0.01 -0.04 2.34 2.40 2oroA1 GLU 139 HG3 0.13 0.01 -0.20 -0.04 2.34 2.24 2oroA1 PHE 140 H 0.28 0.53 -0.16 -0.55 8.34 8.43 2oroA1 PHE 140 HA 0.12 0.09 0.49 -0.75 4.62 4.57 2oroA1 PHE 140 HB2 0.14 -0.10 0.13 -0.04 3.15 3.28 2oroA1 PHE 140 HB3 0.15 0.14 0.19 -0.04 3.06 3.50 2oroA1 PHE 140 HD2 0.16 0.06 -0.05 -0.04 7.28 7.42 2oroA1 PHE 140 HE2 0.17 -0.02 -0.08 -0.04 7.38 7.41 2oroA1 PHE 140 HZ 0.19 0.13 -0.01 -0.04 7.32 7.59 2oroA1 ILE 141 H 0.13 0.65 -0.02 -0.55 8.25 8.45 2oroA1 ILE 141 HA -0.21 -0.05 0.42 -0.75 4.18 3.60 2oroA1 ILE 141 HB 0.10 0.17 0.13 -0.04 1.89 2.25 2oroA1 ILE 141 HG12 0.11 0.56 0.10 -0.04 1.49 2.22 2oroA1 ILE 141 HG13 0.05 -0.07 -0.08 -0.04 1.21 1.08 2oroA1 ILE 141 HG23 0.19 -0.04 -0.09 -0.04 0.93 0.95 2oroA1 ILE 141 HD13 0.13 -0.04 -0.03 -0.04 0.88 0.90 2oroA1 ASN 142 H 0.05 0.51 -0.34 -0.55 8.53 8.21 2oroA1 ASN 142 HA -0.12 -0.04 0.43 -0.75 4.76 4.28 2oroA1 ASN 142 HB2 0.17 -0.03 0.07 -0.04 2.88 3.05 2oroA1 ASN 142 HB3 0.07 0.20 0.15 -0.04 2.79 3.18 2oroA1 ASN 142 HD21 0.05 -0.04 -0.09 -0.04 7.03 6.92 2oroA1 ASN 142 HD22 0.05 0.09 -0.09 -0.04 7.74 7.75 2oroA1 GLN 143 H -0.02 0.51 -0.08 -0.55 8.47 8.34 2oroA1 GLN 143 HA -0.01 0.02 0.43 -0.75 4.36 4.04 2oroA1 GLN 143 HB2 0.09 0.05 0.16 -0.04 2.15 2.41 2oroA1 GLN 143 HB3 0.08 0.07 0.22 -0.04 2.02 2.35 2oroA1 GLN 143 HG2 0.31 -0.03 -0.18 -0.04 2.40 2.46 2oroA1 GLN 143 HG3 0.09 -0.03 0.02 -0.04 2.39 2.43 2oroA1 GLN 143 HE21 -0.00 0.14 0.14 -0.04 6.97 7.20 2oroA1 GLN 143 HE22 0.02 -0.06 0.05 -0.04 7.69 7.66 2oroA1 TYR 144 H -0.32 0.63 -0.16 -0.55 8.29 7.90 2oroA1 TYR 144 HA -1.22 0.06 0.35 -0.75 4.56 3.00 2oroA1 TYR 144 HB2 -1.05 0.01 0.07 -0.04 3.06 2.05 2oroA1 TYR 144 HB3 -0.71 0.06 0.18 -0.04 2.98 2.47 2oroA1 TYR 144 HD2 -1.20 0.05 -0.04 -0.04 7.15 5.92 2oroA1 TYR 144 HE2 -0.45 0.04 -0.14 -0.04 6.85 6.26 2oroA1 TYR 145 H -0.20 0.59 -0.02 -0.55 8.29 8.12 2oroA1 TYR 145 HA -0.19 0.04 0.51 -0.75 4.56 4.16 2oroA1 TYR 145 HB2 -0.68 0.15 0.16 -0.04 3.06 2.64 2oroA1 TYR 145 HB3 -0.14 -0.01 0.08 -0.04 2.98 2.87 2oroA1 TYR 145 HD2 -0.06 0.16 0.08 -0.04 7.15 7.29 2oroA1 TYR 145 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.78 2oroA1 GLY 146 H -0.18 0.54 -0.39 -0.55 8.43 7.86 2oroA1 GLY 146 HA2 -0.02 -0.09 0.57 -0.51 4.01 3.96 2oroA1 GLY 146 HA3 -0.07 0.13 0.34 -0.51 4.01 3.90 2oroA1 SER 147 H -0.63 0.40 -0.67 -0.55 8.46 7.02 2oroA1 SER 147 HA -0.30 0.10 0.56 -0.75 4.49 4.10 2oroA1 SER 147 HB2 -1.28 0.20 0.17 -0.04 3.95 3.00 2oroA1 SER 147 HB3 -0.63 -0.08 0.22 -0.04 3.93 3.40 2oroA1 PHE 148 H -0.17 -0.03 -0.72 -0.55 8.34 6.87 2oroA1 PHE 148 HA -0.05 0.21 0.81 -0.75 4.62 4.83 2oroA1 PHE 148 HB2 -0.03 0.15 0.11 -0.04 3.15 3.35 2oroA1 PHE 148 HB3 -0.03 -0.17 0.14 -0.04 3.06 2.96 2oroA1 PHE 148 HD2 -0.06 0.15 0.09 -0.04 7.28 7.42 2oroA1 PHE 148 HE2 -0.34 -0.05 -0.02 -0.04 7.38 6.92 2oroA1 PHE 148 HZ -0.43 -0.07 -0.05 -0.04 7.32 6.73 2oroA1 LYS 149 H 0.05 0.13 0.08 -0.55 8.42 8.13 2oroA1 LYS 149 HA 0.03 0.08 0.37 -0.75 4.32 4.04 2oroA1 LYS 149 HB2 0.01 0.04 -0.36 -0.04 1.87 1.52 2oroA1 LYS 149 HB3 0.04 0.17 -0.08 -0.04 1.79 1.88 2oroA1 LYS 149 HG2 0.02 -0.05 0.10 -0.04 1.46 1.49 2oroA1 LYS 149 HG3 0.01 -0.00 0.11 -0.04 1.46 1.54 2oroA1 LYS 149 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 2oroA1 LYS 149 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 2oroA1 LYS 149 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2oroA1 LYS 149 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2oroA1 GLU 150 H 0.11 -0.15 -0.54 -0.55 8.60 7.47 2oroA1 GLU 150 HA 0.04 0.04 0.35 -0.75 4.29 3.97 2oroA1 GLU 150 HB2 0.03 0.26 -0.03 -0.04 2.09 2.31 2oroA1 GLU 150 HB3 0.03 0.02 -0.12 -0.04 1.99 1.88 2oroA1 GLU 150 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.19 2oroA1 GLU 150 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 2oroA1 ALA 151 H 0.10 0.06 -0.05 -0.55 8.40 7.97 2oroA1 ALA 151 HA -0.01 0.09 0.74 -0.75 4.34 4.40 2oroA1 ALA 151 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2oroA1 LYS 152 H -0.05 0.11 0.19 -0.55 8.42 8.12 2oroA1 LYS 152 HA -0.06 -0.08 0.40 -0.75 4.32 3.83 2oroA1 LYS 152 HB2 -0.01 0.39 0.07 -0.04 1.87 2.28 2oroA1 LYS 152 HB3 -0.00 -0.12 0.15 -0.04 1.79 1.77 2oroA1 LYS 152 HG2 -0.17 -0.01 -0.01 -0.04 1.46 1.22 2oroA1 LYS 152 HG3 -0.25 -0.10 -0.22 -0.04 1.46 0.85 2oroA1 LYS 152 HD2 -1.58 0.12 -0.13 -0.04 1.69 0.06 2oroA1 LYS 152 HD3 -0.61 -0.01 -0.04 -0.04 1.68 0.98 2oroA1 LYS 152 HE2 -0.48 -0.02 -0.03 -0.04 2.99 2.42 2oroA1 LYS 152 HE3 -1.06 0.09 -0.03 -0.04 2.99 1.95 2oroA1 ILE 153 H -0.02 0.12 0.11 -0.55 8.25 7.91 2oroA1 ILE 153 HA 0.01 0.25 0.66 -0.75 4.18 4.35 2oroA1 ILE 153 HB -0.03 -0.04 0.08 -0.04 1.89 1.86 2oroA1 ILE 153 HG12 0.02 0.08 -0.12 -0.04 1.49 1.42 2oroA1 ILE 153 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.96 2oroA1 ILE 153 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.80 2oroA1 ILE 153 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 2oroA1 GLU 154 H -0.05 0.06 0.08 -0.55 8.60 8.14 2oroA1 GLU 154 HA -0.06 0.16 0.51 -0.75 4.29 4.15 2oroA1 GLU 154 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 2oroA1 GLU 154 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 2oroA1 GLU 154 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 2oroA1 GLU 154 HG3 -0.04 0.02 0.07 -0.04 2.34 2.36 2oroA1 GLU 155 H -0.08 -0.01 -0.29 -0.55 8.60 7.67 2oroA1 GLU 155 HA -0.06 0.12 0.54 -0.75 4.29 4.13 2oroA1 GLU 155 HB2 -0.07 0.04 0.05 -0.04 2.09 2.07 2oroA1 GLU 155 HB3 0.05 0.07 -0.03 -0.04 1.99 2.04 2oroA1 GLU 155 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2oroA1 GLU 155 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.27 2oroA1 HIS 156 H -0.30 0.27 -0.32 -0.55 8.41 7.52 2oroA1 HIS 156 HA -1.41 0.06 0.41 -0.75 4.63 2.93 2oroA1 HIS 156 HB2 -0.41 0.24 0.21 -0.04 3.26 3.26 2oroA1 HIS 156 HB3 -0.23 0.07 0.18 -0.04 3.20 3.18 2oroA1 HIS 156 HD2 -0.00 0.03 -0.04 -0.04 6.97 6.92 2oroA1 HIS 156 HE1 0.02 0.01 -0.14 -0.04 7.75 7.60 2oroA1 LEU 157 H -0.13 0.48 -0.15 -0.55 8.37 8.01 2oroA1 LEU 157 HA -0.13 0.04 0.35 -0.75 4.35 3.85 2oroA1 LEU 157 HB2 -0.09 0.03 0.11 -0.04 1.64 1.64 2oroA1 LEU 157 HB3 -0.09 -0.01 0.00 -0.04 1.64 1.50 2oroA1 LEU 157 HG -0.21 0.12 0.10 -0.04 1.64 1.61 2oroA1 LEU 157 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 2oroA1 LEU 157 HD23 -0.19 -0.00 -0.01 -0.04 0.89 0.65 2oroA1 ALA 158 H -0.08 0.36 -0.39 -0.55 8.40 7.75 2oroA1 ALA 158 HA -0.02 0.01 0.45 -0.75 4.34 4.03 2oroA1 ALA 158 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2oroA1 ARG 159 H -0.04 0.61 -0.16 -0.55 8.46 8.31 2oroA1 ARG 159 HA 0.06 -0.01 0.47 -0.75 4.34 4.11 2oroA1 ARG 159 HB2 0.18 0.00 0.11 -0.04 1.90 2.15 2oroA1 ARG 159 HB3 0.14 0.15 0.16 -0.04 1.80 2.21 2oroA1 ARG 159 HG2 0.31 -0.00 0.00 -0.04 1.67 1.93 2oroA1 ARG 159 HG3 0.15 -0.01 -0.12 -0.04 1.67 1.64 2oroA1 ARG 159 HD2 0.10 -0.04 0.09 -0.04 3.22 3.33 2oroA1 ARG 159 HD3 0.14 -0.01 0.03 -0.04 3.22 3.34 2oroA1 LEU 160 H 0.05 0.62 -0.04 -0.55 8.37 8.45 2oroA1 LEU 160 HA 0.04 0.02 0.46 -0.75 4.35 4.11 2oroA1 LEU 160 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2oroA1 LEU 160 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2oroA1 LEU 160 HG 0.26 0.09 -0.02 -0.04 1.64 1.92 2oroA1 LEU 160 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 2oroA1 LEU 160 HD23 0.10 0.01 0.03 -0.04 0.89 0.98 2oroA1 GLU 161 H -0.01 0.50 -0.27 -0.55 8.60 8.27 2oroA1 GLU 161 HA -0.01 0.03 0.38 -0.75 4.29 3.93 2oroA1 GLU 161 HB2 -0.02 0.07 0.12 -0.04 2.09 2.21 2oroA1 GLU 161 HB3 -0.01 0.10 0.13 -0.04 1.99 2.18 2oroA1 GLU 161 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.19 2oroA1 GLU 161 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2oroA1 ALA 162 H 0.01 0.45 -0.08 -0.55 8.40 8.24 2oroA1 ALA 162 HA 0.01 0.04 0.49 -0.75 4.34 4.13 2oroA1 ALA 162 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2oroA1 VAL 163 H 0.01 0.65 -0.09 -0.55 8.24 8.26 2oroA1 VAL 163 HA 0.01 0.02 0.47 -0.75 4.13 3.88 2oroA1 VAL 163 HB -0.08 0.10 0.11 -0.04 2.12 2.21 2oroA1 VAL 163 HG13 -0.59 -0.02 -0.16 -0.04 0.97 0.17 2oroA1 VAL 163 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 2oroA1 THR 164 H -0.03 0.50 -0.20 -0.55 8.28 7.99 2oroA1 THR 164 HA -0.05 0.02 0.37 -0.75 4.39 3.97 2oroA1 THR 164 HB -0.02 0.09 0.11 -0.04 4.32 4.47 2oroA1 THR 164 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2oroA1 LYS 165 H -0.00 0.41 -0.27 -0.55 8.42 8.01 2oroA1 LYS 165 HA 0.00 0.04 0.53 -0.75 4.32 4.14 2oroA1 LYS 165 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 2oroA1 LYS 165 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 2oroA1 LYS 165 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.27 2oroA1 LYS 165 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2oroA1 LYS 165 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2oroA1 LYS 165 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2oroA1 LYS 165 HE2 0.01 0.08 0.03 -0.04 2.99 3.07 2oroA1 LYS 165 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2oroA1 GLU 166 H 0.02 0.52 -0.13 -0.55 8.60 8.46 2oroA1 GLU 166 HA 0.04 0.00 0.48 -0.75 4.29 4.06 2oroA1 GLU 166 HB2 0.06 0.04 0.18 -0.04 2.09 2.34 2oroA1 GLU 166 HB3 0.09 0.08 0.24 -0.04 1.99 2.35 2oroA1 GLU 166 HG2 0.11 0.25 0.02 -0.04 2.34 2.68 2oroA1 GLU 166 HG3 0.06 -0.05 0.10 -0.04 2.34 2.41 2oroA1 ILE 167 H 0.02 0.60 -0.11 -0.55 8.25 8.21 2oroA1 ILE 167 HA 0.08 0.17 0.41 -0.75 4.18 4.09 2oroA1 ILE 167 HB -0.01 0.06 0.10 -0.04 1.89 2.00 2oroA1 ILE 167 HG12 0.15 -0.09 -0.30 -0.04 1.49 1.22 2oroA1 ILE 167 HG13 -0.05 0.21 -0.05 -0.04 1.21 1.27 2oroA1 ILE 167 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 2oroA1 ILE 167 HD13 -0.19 -0.03 -0.17 -0.04 0.88 0.45 2oroA1 GLU 168 H 0.01 0.48 -0.19 -0.55 8.60 8.35 2oroA1 GLU 168 HA 0.01 0.01 0.35 -0.75 4.29 3.91 2oroA1 GLU 168 HB2 0.01 0.09 0.17 -0.04 2.09 2.31 2oroA1 GLU 168 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 2oroA1 GLU 168 HG2 0.00 -0.08 0.04 -0.04 2.34 2.26 2oroA1 GLU 168 HG3 0.00 0.15 0.12 -0.04 2.34 2.58 2oroA1 THR 169 H 0.02 0.25 -0.49 -0.55 8.28 7.51 2oroA1 THR 169 HA 0.01 0.15 0.92 -0.75 4.39 4.73 2oroA1 THR 169 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 2oroA1 THR 169 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2oroA1 THR 170 H 0.03 0.49 0.11 -0.55 8.28 8.36 2oroA1 THR 170 HA 0.02 0.19 1.03 -0.75 4.39 4.88 2oroA1 THR 170 HB 0.02 -0.07 0.11 -0.04 4.32 4.35 2oroA1 THR 170 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 2oroA1 GLY 171 H 0.03 0.55 0.15 -0.55 8.43 8.62 2oroA1 GLY 171 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 2oroA1 GLY 171 HA3 0.02 0.07 0.68 -0.51 4.01 4.28 2oroA1 THR 172 H 0.06 0.16 -0.24 -0.55 8.28 7.71 2oroA1 THR 172 HA 0.13 0.12 0.52 -0.75 4.39 4.40 2oroA1 THR 172 HB 0.01 0.11 -0.17 -0.04 4.32 4.23 2oroA1 THR 172 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.97 2oroA1 TYR 173 H 0.03 0.30 0.15 -0.55 8.29 8.22 2oroA1 TYR 173 HA 0.02 0.10 0.34 -0.75 4.56 4.27 2oroA1 TYR 173 HB2 0.04 -0.04 0.12 -0.04 3.06 3.14 2oroA1 TYR 173 HB3 0.03 0.10 -0.18 -0.04 2.98 2.90 2oroA1 TYR 173 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.96 2oroA1 TYR 173 HE2 0.10 0.05 -0.08 -0.04 6.85 6.87 2oroA1 GLN 174 H 0.12 0.17 0.11 -0.55 8.47 8.32 2oroA1 GLN 174 HA -0.12 0.17 0.91 -0.75 4.36 4.57 2oroA1 GLN 174 HB2 0.04 -0.04 0.05 -0.04 2.15 2.15 2oroA1 GLN 174 HB3 0.01 0.10 -0.03 -0.04 2.02 2.05 2oroA1 GLN 174 HG2 -0.01 -0.05 -0.23 -0.04 2.40 2.07 2oroA1 GLN 174 HG3 0.01 0.00 -0.06 -0.04 2.39 2.30 2oroA1 GLN 174 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.88 2oroA1 GLN 174 HE22 -0.04 -0.01 -0.12 -0.04 7.69 7.48 2oroA1 LEU 175 H -0.05 0.16 0.11 -0.55 8.37 8.05 2oroA1 LEU 175 HA 0.10 0.06 0.60 -0.75 4.35 4.36 2oroA1 LEU 175 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 2oroA1 LEU 175 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 2oroA1 LEU 175 HG -0.08 0.01 -0.01 -0.04 1.64 1.52 2oroA1 LEU 175 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 2oroA1 LEU 175 HD23 0.13 0.02 -0.14 -0.04 0.89 0.86 2oroA1 THR 176 H 0.02 0.10 0.14 -0.55 8.28 7.99 2oroA1 THR 176 HA 0.01 0.19 0.61 -0.75 4.39 4.45 2oroA1 THR 176 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 2oroA1 THR 176 HG23 0.03 0.05 0.07 -0.04 1.22 1.32 2oroA1 LEU 177 H 0.00 0.20 0.15 -0.55 8.37 8.17 2oroA1 LEU 177 HA -0.02 0.14 0.40 -0.75 4.35 4.11 2oroA1 LEU 177 HB2 -0.00 0.01 0.18 -0.04 1.64 1.78 2oroA1 LEU 177 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 2oroA1 LEU 177 HG -0.03 0.02 0.05 -0.04 1.64 1.64 2oroA1 LEU 177 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 2oroA1 LEU 177 HD23 -0.04 0.01 0.03 -0.04 0.89 0.84 2oroA1 ASP 178 H 0.02 0.07 -0.12 -0.55 8.40 7.82 2oroA1 ASP 178 HA 0.09 0.15 0.34 -0.75 4.63 4.46 2oroA1 ASP 178 HB2 0.12 -0.00 -0.04 -0.04 2.71 2.75 2oroA1 ASP 178 HB3 0.17 0.12 0.04 -0.04 2.70 2.99 2oroA1 GLU 179 H -0.08 -0.01 -0.36 -0.55 8.60 7.60 2oroA1 GLU 179 HA -0.19 0.15 0.50 -0.75 4.29 4.00 2oroA1 GLU 179 HB2 -0.06 -0.05 0.10 -0.04 2.09 2.03 2oroA1 GLU 179 HB3 0.19 0.07 -0.06 -0.04 1.99 2.15 2oroA1 GLU 179 HG2 -1.12 0.09 0.00 -0.04 2.34 1.27 2oroA1 GLU 179 HG3 -1.06 -0.05 -0.02 -0.04 2.34 1.18 2oroA1 LEU 180 H 0.01 0.44 -0.25 -0.55 8.37 8.02 2oroA1 LEU 180 HA -0.06 0.05 0.40 -0.75 4.35 3.99 2oroA1 LEU 180 HB2 -0.08 0.01 0.02 -0.04 1.64 1.54 2oroA1 LEU 180 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 2oroA1 LEU 180 HG -0.15 0.02 -0.32 -0.04 1.64 1.15 2oroA1 LEU 180 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.43 2oroA1 LEU 180 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 2oroA1 ILE 181 H 0.04 0.55 -0.07 -0.55 8.25 8.22 2oroA1 ILE 181 HA 0.01 0.03 0.36 -0.75 4.18 3.82 2oroA1 ILE 181 HB 0.11 0.03 0.12 -0.04 1.89 2.11 2oroA1 ILE 181 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 2oroA1 ILE 181 HG13 -0.00 0.17 0.11 -0.04 1.21 1.44 2oroA1 ILE 181 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 2oroA1 ILE 181 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2oroA1 PHE 182 H 0.30 0.43 -0.30 -0.55 8.34 8.22 2oroA1 PHE 182 HA 0.11 0.05 0.44 -0.75 4.62 4.47 2oroA1 PHE 182 HB2 0.26 0.03 0.15 -0.04 3.15 3.55 2oroA1 PHE 182 HB3 0.27 0.04 0.19 -0.04 3.06 3.52 2oroA1 PHE 182 HD2 0.21 -0.00 -0.02 -0.04 7.28 7.43 2oroA1 PHE 182 HE2 -0.07 0.00 -0.06 -0.04 7.38 7.22 2oroA1 PHE 182 HZ -0.13 0.08 -0.11 -0.04 7.32 7.12 2oroA1 ALA 183 H 0.18 0.46 -0.28 -0.55 8.40 8.21 2oroA1 ALA 183 HA -0.13 0.02 0.36 -0.75 4.34 3.84 2oroA1 ALA 183 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 2oroA1 THR 184 H -0.06 0.50 -0.16 -0.55 8.28 8.01 2oroA1 THR 184 HA -0.12 0.03 0.36 -0.75 4.39 3.91 2oroA1 THR 184 HB 0.03 -0.01 -0.07 -0.04 4.32 4.24 2oroA1 THR 184 HG23 -0.11 0.05 -0.09 -0.04 1.22 1.03 2oroA1 LYS 185 H -0.01 0.39 -0.26 -0.55 8.42 7.99 2oroA1 LYS 185 HA 0.32 0.11 0.52 -0.75 4.32 4.51 2oroA1 LYS 185 HB2 0.05 0.07 0.14 -0.04 1.87 2.08 2oroA1 LYS 185 HB3 0.35 -0.03 -0.05 -0.04 1.79 2.02 2oroA1 LYS 185 HG2 0.42 0.17 0.04 -0.04 1.46 2.04 2oroA1 LYS 185 HG3 0.20 -0.03 0.01 -0.04 1.46 1.60 2oroA1 LYS 185 HD2 0.29 -0.05 -0.04 -0.04 1.69 1.85 2oroA1 LYS 185 HD3 0.48 -0.04 0.03 -0.04 1.68 2.11 2oroA1 LYS 185 HE2 0.19 0.08 0.07 -0.04 2.99 3.30 2oroA1 LYS 185 HE3 0.14 -0.09 0.00 -0.04 2.99 3.01 2oroA1 MET 186 H -0.36 0.52 -0.08 -0.55 8.47 8.00 2oroA1 MET 186 HA -0.57 0.04 0.44 -0.75 4.52 3.68 2oroA1 MET 186 HB2 -0.47 0.02 0.15 -0.04 2.15 1.81 2oroA1 MET 186 HB3 -0.38 0.02 0.00 -0.04 2.03 1.63 2oroA1 MET 186 HG2 -1.29 0.19 0.10 -0.04 2.63 1.58 2oroA1 MET 186 HG3 -1.40 -0.06 0.01 -0.04 2.56 1.07 2oroA1 MET 186 HE3 -0.85 -0.02 -0.08 -0.04 2.10 1.11 2oroA1 ALA 187 H -0.29 0.58 -0.21 -0.55 8.40 7.94 2oroA1 ALA 187 HA -0.31 0.25 0.13 -0.75 4.34 3.65 2oroA1 ALA 187 HB3 -0.94 -0.02 -0.14 -0.04 1.41 0.27 2oroA1 TRP 188 H 0.08 0.30 -0.62 -0.55 7.97 7.18 2oroA1 TRP 188 HA -0.03 -0.04 0.33 -0.75 4.62 4.13 2oroA1 TRP 188 HB2 -0.03 0.10 0.10 -0.04 3.23 3.36 2oroA1 TRP 188 HB3 -0.05 0.23 0.16 -0.04 3.23 3.52 2oroA1 TRP 188 HD1 -0.15 -0.03 0.07 -0.04 7.22 7.07 2oroA1 TRP 188 HE1 -0.15 -0.20 -0.22 -0.04 10.20 9.59 2oroA1 TRP 188 HE3 0.05 0.10 -0.05 -0.04 7.59 7.65 2oroA1 TRP 188 HZ2 -0.22 -0.17 -0.27 -0.04 7.44 6.74 2oroA1 TRP 188 HZ3 -0.01 0.07 -0.43 -0.04 7.13 6.71 2oroA1 TRP 188 HH2 -0.18 0.05 -0.07 -0.04 7.19 6.96 2oroA1 ARG 189 H -0.21 0.51 -0.06 -0.55 8.46 8.14 2oroA1 ARG 189 HA -0.29 0.05 0.49 -0.75 4.34 3.84 2oroA1 ARG 189 HB2 -0.42 -0.05 0.07 -0.04 1.90 1.45 2oroA1 ARG 189 HB3 -0.77 0.01 0.09 -0.04 1.80 1.10 2oroA1 ARG 189 HG2 -0.74 0.20 0.16 -0.04 1.67 1.25 2oroA1 ARG 189 HG3 -0.47 0.11 -0.06 -0.04 1.67 1.21 2oroA1 ARG 189 HD2 -2.35 -0.03 -0.06 -0.04 3.22 0.73 2oroA1 ARG 189 HD3 -0.99 -0.05 -0.09 -0.04 3.22 2.05 2oroA1 ASN 190 H -0.14 0.31 -0.70 -0.55 8.53 7.46 2oroA1 ASN 190 HA -0.04 0.07 0.69 -0.75 4.76 4.73 2oroA1 ASN 190 HB2 -0.07 0.14 0.12 -0.04 2.88 3.02 2oroA1 ASN 190 HB3 0.18 -0.15 0.16 -0.04 2.79 2.94 2oroA1 ASN 190 HD21 -0.06 -0.08 -0.15 -0.04 7.03 6.70 2oroA1 ASN 190 HD22 -0.00 0.41 -0.12 -0.04 7.74 7.98 2oroA1 ALA 191 H -0.03 0.46 -0.48 -0.55 8.40 7.81 2oroA1 ALA 191 HA -0.14 0.10 0.75 -0.75 4.34 4.30 2oroA1 ALA 191 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 2oroA1 PRO 192 HA 0.03 0.12 0.18 -0.51 4.44 4.25 2oroA1 PRO 192 HB2 0.05 -0.02 -0.01 -0.04 2.28 2.26 2oroA1 PRO 192 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 2oroA1 PRO 192 HG2 0.09 -0.08 0.11 -0.04 2.03 2.11 2oroA1 PRO 192 HG3 0.14 0.05 0.11 -0.04 2.03 2.28 2oroA1 PRO 192 HD2 0.02 0.02 0.27 -0.04 3.68 3.95 2oroA1 PRO 192 HD3 0.17 0.45 0.33 -0.04 3.65 4.56 2oroA1 ARG 193 H 0.05 0.09 -0.18 -0.55 8.46 7.85 2oroA1 ARG 193 HA 0.04 0.11 0.40 -0.75 4.34 4.14 2oroA1 ARG 193 HB2 0.06 0.01 -0.01 -0.04 1.90 1.92 2oroA1 ARG 193 HB3 0.06 -0.04 0.07 -0.04 1.80 1.85 2oroA1 ARG 193 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 2oroA1 ARG 193 HG3 0.09 -0.00 0.01 -0.04 1.67 1.73 2oroA1 ARG 193 HD2 0.05 0.04 -0.01 -0.04 3.22 3.26 2oroA1 ARG 193 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2oroA1 CYS 194 H 0.05 0.47 -0.36 -0.55 8.50 8.10 2oroA1 CYS 194 HA 0.07 -0.01 0.45 -0.75 4.58 4.34 2oroA1 CYS 194 HB2 0.10 -0.01 0.06 -0.04 2.97 3.07 2oroA1 CYS 194 HB3 0.18 0.20 0.15 -0.04 2.97 3.45 2oroA1 ILE 195 H 0.06 0.15 0.26 -0.55 8.25 8.16 2oroA1 ILE 195 HA 0.02 0.18 0.46 -0.75 4.18 4.08 2oroA1 ILE 195 HB 0.04 -0.05 0.14 -0.04 1.89 1.99 2oroA1 ILE 195 HG12 0.02 0.05 0.02 -0.04 1.49 1.55 2oroA1 ILE 195 HG13 0.04 0.11 0.13 -0.04 1.21 1.45 2oroA1 ILE 195 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.91 2oroA1 ILE 195 HD13 0.03 -0.02 0.05 -0.04 0.88 0.90 2oroA1 GLY 196 H 0.10 0.07 -0.14 -0.55 8.43 7.91 2oroA1 GLY 196 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 2oroA1 GLY 196 HA3 0.13 0.06 0.25 -0.51 4.01 3.94 2oroA1 ARG 197 H -0.03 0.32 -0.61 -0.55 8.46 7.58 2oroA1 ARG 197 HA -1.75 0.05 0.04 -0.75 4.34 1.92 2oroA1 ARG 197 HB2 -0.55 -0.01 -0.13 -0.04 1.90 1.18 2oroA1 ARG 197 HB3 -0.15 -0.01 0.01 -0.04 1.80 1.61 2oroA1 ARG 197 HG2 -0.11 -0.06 -0.14 -0.04 1.67 1.32 2oroA1 ARG 197 HG3 -0.16 -0.07 -0.23 -0.04 1.67 1.17 2oroA1 ARG 197 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 2oroA1 ARG 197 HD3 -0.01 0.06 0.10 -0.04 3.22 3.33 2oroA1 ILE 198 H -0.17 0.18 -0.73 -0.55 8.25 6.98 2oroA1 ILE 198 HA -0.04 0.08 0.41 -0.75 4.18 3.87 2oroA1 ILE 198 HB -0.01 -0.00 0.01 -0.04 1.89 1.84 2oroA1 ILE 198 HG12 -0.04 0.27 0.06 -0.04 1.49 1.75 2oroA1 ILE 198 HG13 -0.02 -0.07 0.04 -0.04 1.21 1.13 2oroA1 ILE 198 HG23 0.12 -0.02 -0.00 -0.04 0.93 0.99 2oroA1 ILE 198 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2oroA1 GLN 199 H -0.36 0.45 -0.26 -0.55 8.47 7.75 2oroA1 GLN 199 HA -1.45 0.16 0.89 -0.75 4.36 3.20 2oroA1 GLN 199 HB2 -0.16 -0.00 0.14 -0.04 2.15 2.08 2oroA1 GLN 199 HB3 -0.10 -0.02 -0.09 -0.04 2.02 1.77 2oroA1 GLN 199 HG2 0.12 -0.08 -0.07 -0.04 2.40 2.32 2oroA1 GLN 199 HG3 -0.10 0.11 0.08 -0.04 2.39 2.44 2oroA1 GLN 199 HE21 0.12 -0.02 0.03 -0.04 6.97 7.06 2oroA1 GLN 199 HE22 -0.00 0.23 0.10 -0.04 7.69 7.97 2oroA1 TRP 200 H -1.21 0.32 -0.30 -0.55 7.97 6.23 2oroA1 TRP 200 HA -1.77 0.10 0.08 -0.75 4.62 2.29 2oroA1 TRP 200 HB2 -0.48 0.01 0.06 -0.04 3.23 2.77 2oroA1 TRP 200 HB3 -1.03 0.19 0.04 -0.04 3.23 2.39 2oroA1 TRP 200 HD1 -0.39 0.30 0.07 -0.04 7.22 7.16 2oroA1 TRP 200 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.11 2oroA1 TRP 200 HE3 -0.03 -0.02 -0.50 -0.04 7.59 7.00 2oroA1 TRP 200 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 2oroA1 TRP 200 HZ3 0.02 -0.03 -0.08 -0.04 7.13 7.01 2oroA1 TRP 200 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.11 2oroA1 SER 201 H -0.76 0.07 -0.30 -0.55 8.46 6.93 2oroA1 SER 201 HA 0.02 0.12 0.58 -0.75 4.49 4.45 2oroA1 SER 201 HB2 -0.29 -0.00 0.08 -0.04 3.95 3.70 2oroA1 SER 201 HB3 -1.07 -0.00 0.04 -0.04 3.93 2.85 2oroA1 ASN 202 H -0.06 0.25 -0.31 -0.55 8.53 7.87 2oroA1 ASN 202 HA 0.10 0.08 0.54 -0.75 4.76 4.72 2oroA1 ASN 202 HB2 0.16 0.17 0.22 -0.04 2.88 3.39 2oroA1 ASN 202 HB3 0.20 -0.05 0.14 -0.04 2.79 3.03 2oroA1 ASN 202 HD21 0.06 0.09 0.12 -0.04 7.03 7.25 2oroA1 ASN 202 HD22 0.15 -0.02 0.10 -0.04 7.74 7.93 2oroA1 LEU 203 H 0.16 0.51 -0.14 -0.55 8.37 8.35 2oroA1 LEU 203 HA 0.12 0.17 0.64 -0.75 4.35 4.53 2oroA1 LEU 203 HB2 0.44 0.08 -0.27 -0.04 1.64 1.85 2oroA1 LEU 203 HB3 0.24 -0.00 -0.09 -0.04 1.64 1.76 2oroA1 LEU 203 HG -0.02 -0.04 -0.51 -0.04 1.64 1.02 2oroA1 LEU 203 HD13 -0.27 -0.00 -0.31 -0.04 0.93 0.30 2oroA1 LEU 203 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 2oroA1 GLN 204 H 0.02 0.65 0.20 -0.55 8.47 8.80 2oroA1 GLN 204 HA -0.14 0.10 0.90 -0.75 4.36 4.46 2oroA1 GLN 204 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 2oroA1 GLN 204 HB3 -0.20 0.02 0.14 -0.04 2.02 1.93 2oroA1 GLN 204 HG2 -1.09 -0.01 -0.08 -0.04 2.40 1.18 2oroA1 GLN 204 HG3 -1.07 -0.00 -0.25 -0.04 2.39 1.03 2oroA1 GLN 204 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 2oroA1 GLN 204 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2oroA1 VAL 205 H -0.27 0.17 0.16 -0.55 8.24 7.75 2oroA1 VAL 205 HA -0.19 0.26 0.95 -0.75 4.13 4.39 2oroA1 VAL 205 HB -0.15 -0.06 0.09 -0.04 2.12 1.97 2oroA1 VAL 205 HG13 -0.12 -0.03 -0.23 -0.04 0.97 0.55 2oroA1 VAL 205 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.75 2oroA1 PHE 206 H -0.07 0.84 0.40 -0.55 8.34 8.96 2oroA1 PHE 206 HA -0.16 0.14 0.97 -0.75 4.62 4.81 2oroA1 PHE 206 HB2 -0.21 0.02 0.17 -0.04 3.15 3.09 2oroA1 PHE 206 HB3 -0.17 -0.03 -0.06 -0.04 3.06 2.76 2oroA1 PHE 206 HD2 -0.26 0.02 -0.12 -0.04 7.28 6.88 2oroA1 PHE 206 HE2 -0.41 0.01 -0.12 -0.04 7.38 6.82 2oroA1 PHE 206 HZ -0.73 0.02 -0.11 -0.04 7.32 6.46 2oroA1 ASP 207 H -0.05 0.21 0.08 -0.55 8.40 8.09 2oroA1 ASP 207 HA -0.15 0.13 0.62 -0.75 4.63 4.47 2oroA1 ASP 207 HB2 -0.08 0.04 0.06 -0.04 2.71 2.68 2oroA1 ASP 207 HB3 -0.05 0.01 0.21 -0.04 2.70 2.83 2oroA1 ALA 208 H -0.32 0.74 0.29 -0.55 8.40 8.56 2oroA1 ALA 208 HA -0.34 0.13 0.86 -0.75 4.34 4.24 2oroA1 ALA 208 HB3 -1.07 0.01 -0.09 -0.04 1.41 0.21 2oroA1 ARG 209 H -0.12 0.09 -0.20 -0.55 8.46 7.68 2oroA1 ARG 209 HA -0.08 0.10 0.17 -0.75 4.34 3.77 2oroA1 ARG 209 HB2 -0.03 -0.04 0.00 -0.04 1.90 1.79 2oroA1 ARG 209 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2oroA1 ARG 209 HG2 0.14 0.12 -0.20 -0.04 1.67 1.69 2oroA1 ARG 209 HG3 -0.07 0.04 -0.08 -0.04 1.67 1.52 2oroA1 ARG 209 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.24 2oroA1 ARG 209 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2oroA1 ASN 210 H -0.04 0.06 -0.41 -0.55 8.53 7.59 2oroA1 ASN 210 HA -0.00 0.23 0.79 -0.75 4.76 5.02 2oroA1 ASN 210 HB2 0.03 0.00 0.13 -0.04 2.88 3.00 2oroA1 ASN 210 HB3 0.01 -0.02 -0.00 -0.04 2.79 2.74 2oroA1 ASN 210 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 2oroA1 ASN 210 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.72 2oroA1 CYS 211 H -0.05 0.40 -0.36 -0.55 8.50 7.94 2oroA1 CYS 211 HA 0.17 -0.04 0.51 -0.75 4.58 4.47 2oroA1 CYS 211 HB2 0.09 0.11 0.14 -0.04 2.97 3.26 2oroA1 CYS 211 HB3 0.01 0.06 0.10 -0.04 2.97 3.10 2oroA1 SER 212 H 0.19 -0.08 0.22 -0.55 8.46 8.24 2oroA1 SER 212 HA 0.39 0.31 1.01 -0.75 4.49 5.44 2oroA1 SER 212 HB2 0.13 0.01 0.07 -0.04 3.95 4.13 2oroA1 SER 212 HB3 0.12 0.11 -0.11 -0.04 3.93 4.01 2oroA1 THR 213 H 0.19 -0.02 0.20 -0.55 8.28 8.11 2oroA1 THR 213 HA 0.07 0.39 1.05 -0.75 4.39 5.15 2oroA1 THR 213 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 2oroA1 THR 213 HG23 0.07 0.05 -0.13 -0.04 1.22 1.17 2oroA1 ALA 214 H 0.05 0.27 0.16 -0.55 8.40 8.34 2oroA1 ALA 214 HA 0.01 0.13 0.36 -0.75 4.34 4.09 2oroA1 ALA 214 HB3 0.15 0.06 0.07 -0.04 1.41 1.64 2oroA1 GLN 215 H 0.12 0.10 -0.05 -0.55 8.47 8.09 2oroA1 GLN 215 HA -0.05 0.15 0.44 -0.75 4.36 4.15 2oroA1 GLN 215 HB2 0.08 -0.08 0.06 -0.04 2.15 2.18 2oroA1 GLN 215 HB3 0.08 0.07 -0.03 -0.04 2.02 2.10 2oroA1 GLN 215 HG2 0.19 -0.04 0.06 -0.04 2.40 2.57 2oroA1 GLN 215 HG3 0.10 0.05 0.03 -0.04 2.39 2.52 2oroA1 GLN 215 HE21 0.12 0.05 0.01 -0.04 6.97 7.10 2oroA1 GLN 215 HE22 0.10 0.01 0.01 -0.04 7.69 7.77 2oroA1 GLU 216 H 0.08 0.02 -0.32 -0.55 8.60 7.83 2oroA1 GLU 216 HA 0.03 0.09 0.47 -0.75 4.29 4.12 2oroA1 GLU 216 HB2 0.17 0.00 0.18 -0.04 2.09 2.39 2oroA1 GLU 216 HB3 0.17 0.07 0.04 -0.04 1.99 2.22 2oroA1 GLU 216 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 2oroA1 GLU 216 HG3 0.08 -0.06 0.04 -0.04 2.34 2.35 2oroA1 MET 217 H 0.11 0.48 -0.10 -0.55 8.47 8.41 2oroA1 MET 217 HA 0.42 0.03 0.40 -0.75 4.52 4.61 2oroA1 MET 217 HB2 -0.06 0.11 0.14 -0.04 2.15 2.30 2oroA1 MET 217 HB3 -0.19 0.00 -0.10 -0.04 2.03 1.71 2oroA1 MET 217 HG2 -0.37 0.00 -0.04 -0.04 2.63 2.18 2oroA1 MET 217 HG3 0.14 0.08 -0.08 -0.04 2.56 2.66 2oroA1 MET 217 HE3 -0.50 0.03 -0.15 -0.04 2.10 1.43 2oroA1 PHE 218 H -0.10 0.55 -0.27 -0.55 8.34 7.97 2oroA1 PHE 218 HA -0.26 0.02 0.33 -0.75 4.62 3.95 2oroA1 PHE 218 HB2 -1.35 0.01 0.07 -0.04 3.15 1.84 2oroA1 PHE 218 HB3 -0.53 0.17 0.18 -0.04 3.06 2.84 2oroA1 PHE 218 HD2 -0.18 0.01 -0.06 -0.04 7.28 7.01 2oroA1 PHE 218 HE2 0.03 0.07 -0.04 -0.04 7.38 7.39 2oroA1 PHE 218 HZ 0.04 0.01 0.04 -0.04 7.32 7.37 2oroA1 GLN 219 H -0.00 0.39 -0.18 -0.55 8.47 8.13 2oroA1 GLN 219 HA -0.28 0.03 0.42 -0.75 4.36 3.77 2oroA1 GLN 219 HB2 -0.13 0.08 0.15 -0.04 2.15 2.20 2oroA1 GLN 219 HB3 -0.14 -0.03 0.01 -0.04 2.02 1.82 2oroA1 GLN 219 HG2 0.10 0.17 0.07 -0.04 2.40 2.70 2oroA1 GLN 219 HG3 0.00 -0.04 0.00 -0.04 2.39 2.31 2oroA1 GLN 219 HE21 0.25 0.00 -0.02 -0.04 6.97 7.16 2oroA1 GLN 219 HE22 0.25 0.00 -0.02 -0.04 7.69 7.88 2oroA1 HIS 220 H 0.01 0.55 -0.14 -0.55 8.41 8.28 2oroA1 HIS 220 HA -0.12 0.01 0.44 -0.75 4.63 4.20 2oroA1 HIS 220 HB2 0.22 0.16 0.15 -0.04 3.26 3.75 2oroA1 HIS 220 HB3 -0.09 -0.03 -0.08 -0.04 3.20 2.97 2oroA1 HIS 220 HD2 0.20 -0.04 -0.24 -0.04 6.97 6.84 2oroA1 HIS 220 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.66 2oroA1 ILE 221 H 0.01 0.54 -0.22 -0.55 8.25 8.03 2oroA1 ILE 221 HA -0.01 0.02 0.36 -0.75 4.18 3.80 2oroA1 ILE 221 HB -0.15 0.11 0.13 -0.04 1.89 1.95 2oroA1 ILE 221 HG12 0.10 -0.03 -0.04 -0.04 1.49 1.48 2oroA1 ILE 221 HG13 0.24 0.13 -0.00 -0.04 1.21 1.54 2oroA1 ILE 221 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.61 2oroA1 ILE 221 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 2oroA1 CYS 222 H -0.38 0.59 -0.08 -0.55 8.50 8.09 2oroA1 CYS 222 HA -0.22 0.01 0.46 -0.75 4.58 4.07 2oroA1 CYS 222 HB2 -0.35 0.12 0.17 -0.04 2.97 2.86 2oroA1 CYS 222 HB3 -0.22 -0.05 -0.00 -0.04 2.97 2.65 2oroA1 ARG 223 H -0.18 0.48 -0.29 -0.55 8.46 7.92 2oroA1 ARG 223 HA -0.11 0.00 0.41 -0.75 4.34 3.88 2oroA1 ARG 223 HB2 -0.16 -0.01 0.09 -0.04 1.90 1.78 2oroA1 ARG 223 HB3 -0.25 0.16 0.14 -0.04 1.80 1.81 2oroA1 ARG 223 HG2 -0.58 0.01 -0.28 -0.04 1.67 0.78 2oroA1 ARG 223 HG3 -0.15 -0.04 0.01 -0.04 1.67 1.45 2oroA1 ARG 223 HD2 -0.26 0.01 -0.05 -0.04 3.22 2.87 2oroA1 ARG 223 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 2oroA1 HIS 224 H -0.13 0.46 -0.21 -0.55 8.41 7.99 2oroA1 HIS 224 HA -0.31 0.01 0.33 -0.75 4.63 3.91 2oroA1 HIS 224 HB2 -0.23 0.04 0.03 -0.04 3.26 3.05 2oroA1 HIS 224 HB3 -0.12 0.13 0.11 -0.04 3.20 3.27 2oroA1 HIS 224 HD2 0.02 -0.04 -0.48 -0.04 6.97 6.43 2oroA1 HIS 224 HE1 0.00 0.19 -0.30 -0.04 7.75 7.59 2oroA1 ILE 225 H -0.01 0.62 -0.08 -0.55 8.25 8.23 2oroA1 ILE 225 HA 0.06 -0.00 0.31 -0.75 4.18 3.80 2oroA1 ILE 225 HB -0.06 0.06 0.13 -0.04 1.89 1.97 2oroA1 ILE 225 HG12 -0.10 -0.07 -0.05 -0.04 1.49 1.23 2oroA1 ILE 225 HG13 -0.12 0.06 0.02 -0.04 1.21 1.12 2oroA1 ILE 225 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2oroA1 ILE 225 HD13 -0.12 -0.02 -0.14 -0.04 0.88 0.56 2oroA1 LEU 226 H -0.02 0.55 -0.25 -0.55 8.37 8.10 2oroA1 LEU 226 HA 0.01 -0.02 0.39 -0.75 4.35 3.97 2oroA1 LEU 226 HB2 -0.02 0.20 0.23 -0.04 1.64 2.00 2oroA1 LEU 226 HB3 0.03 0.00 0.01 -0.04 1.64 1.64 2oroA1 LEU 226 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 2oroA1 LEU 226 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 2oroA1 LEU 226 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2oroA1 TYR 227 H 0.13 0.64 -0.03 -0.55 8.29 8.48 2oroA1 TYR 227 HA 0.05 -0.03 0.36 -0.75 4.56 4.18 2oroA1 TYR 227 HB2 0.08 -0.07 0.07 -0.04 3.06 3.10 2oroA1 TYR 227 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 2oroA1 TYR 227 HD2 0.12 0.01 -0.20 -0.04 7.15 7.04 2oroA1 TYR 227 HE2 0.06 0.02 -0.17 -0.04 6.85 6.72 2oroA1 ALA 228 H 0.21 0.65 -0.21 -0.55 8.40 8.51 2oroA1 ALA 228 HA 0.10 0.07 0.28 -0.75 4.34 4.04 2oroA1 ALA 228 HB3 0.24 -0.02 0.02 -0.04 1.41 1.60 2oroA1 THR 229 H 0.06 0.58 -0.14 -0.55 8.28 8.22 2oroA1 THR 229 HA 0.06 0.01 0.36 -0.75 4.39 4.07 2oroA1 THR 229 HB 0.02 0.06 0.16 -0.04 4.32 4.52 2oroA1 THR 229 HG23 0.02 -0.08 -0.08 -0.04 1.22 1.05 2oroA1 ASN 230 H -0.02 0.53 -0.06 -0.55 8.53 8.44 2oroA1 ASN 230 HA -0.04 -0.00 0.29 -0.75 4.76 4.25 2oroA1 ASN 230 HB2 -0.15 0.26 -0.18 -0.04 2.88 2.77 2oroA1 ASN 230 HB3 -0.05 0.25 -0.30 -0.04 2.79 2.64 2oroA1 ASN 230 HD21 -0.06 -0.14 0.04 -0.04 7.03 6.83 2oroA1 ASN 230 HD22 -0.07 0.35 0.07 -0.04 7.74 8.05 2oroA1 ASN 231 H -0.01 0.07 -0.30 -0.55 8.53 7.74 2oroA1 ASN 231 HA -0.01 -0.02 0.24 -0.75 4.76 4.22 2oroA1 ASN 231 HB2 -0.02 0.20 -0.12 -0.04 2.88 2.90 2oroA1 ASN 231 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.89 2oroA1 ASN 231 HD21 -0.01 -0.03 -0.09 -0.04 7.03 6.86 2oroA1 ASN 231 HD22 -0.02 0.10 -0.24 -0.04 7.74 7.54 2oroA1 GLY 232 H 0.01 0.54 -0.49 -0.55 8.43 7.94 2oroA1 GLY 232 HA2 0.02 -0.14 0.35 -0.51 4.01 3.74 2oroA1 GLY 232 HA3 -0.01 0.32 0.87 -0.51 4.01 4.68 2oroA1 ASN 233 H -0.02 0.47 -0.20 -0.55 8.53 8.24 2oroA1 ASN 233 HA -0.06 -0.04 0.65 -0.75 4.76 4.56 2oroA1 ASN 233 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 2oroA1 ASN 233 HB3 -0.04 0.08 0.24 -0.04 2.79 3.04 2oroA1 ASN 233 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 2oroA1 ASN 233 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2oroA1 ILE 234 H 0.00 0.13 0.11 -0.55 8.25 7.94 2oroA1 ILE 234 HA 0.09 0.31 0.13 -0.75 4.18 3.96 2oroA1 ILE 234 HB 0.35 -0.16 0.02 -0.04 1.89 2.06 2oroA1 ILE 234 HG12 0.11 0.05 0.20 -0.04 1.49 1.81 2oroA1 ILE 234 HG13 0.26 0.00 0.12 -0.04 1.21 1.56 2oroA1 ILE 234 HG23 0.31 0.03 -0.17 -0.04 0.93 1.05 2oroA1 ILE 234 HD13 0.12 0.01 -0.03 -0.04 0.88 0.95 2oroA1 ARG 235 H 0.09 0.70 0.29 -0.55 8.46 8.99 2oroA1 ARG 235 HA 0.29 0.07 0.78 -0.75 4.34 4.73 2oroA1 ARG 235 HB2 -0.24 0.05 0.00 -0.04 1.90 1.67 2oroA1 ARG 235 HB3 0.09 -0.05 -0.02 -0.04 1.80 1.78 2oroA1 ARG 235 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.58 2oroA1 ARG 235 HG3 -0.11 0.23 -0.20 -0.04 1.67 1.56 2oroA1 ARG 235 HD2 -0.19 -0.09 -0.04 -0.04 3.22 2.86 2oroA1 ARG 235 HD3 -0.13 -0.07 -0.03 -0.04 3.22 2.95 2oroA1 SER 236 H 0.24 0.14 0.09 -0.55 8.46 8.39 2oroA1 SER 236 HA 0.02 0.18 0.66 -0.75 4.49 4.60 2oroA1 SER 236 HB2 0.07 0.20 0.26 -0.04 3.95 4.43 2oroA1 SER 236 HB3 -0.25 0.01 0.14 -0.04 3.93 3.79 2oroA1 ALA 237 H 0.03 0.27 0.34 -0.55 8.40 8.50 2oroA1 ALA 237 HA -0.05 0.20 0.89 -0.75 4.34 4.63 2oroA1 ALA 237 HB3 -0.06 -0.00 -0.14 -0.04 1.41 1.16 2oroA1 ILE 238 H -0.09 0.69 0.39 -0.55 8.25 8.70 2oroA1 ILE 238 HA 0.20 0.30 0.86 -0.75 4.18 4.79 2oroA1 ILE 238 HB -0.06 0.01 -0.07 -0.04 1.89 1.73 2oroA1 ILE 238 HG12 0.01 -0.06 -0.36 -0.04 1.49 1.03 2oroA1 ILE 238 HG13 0.11 0.20 -0.27 -0.04 1.21 1.21 2oroA1 ILE 238 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2oroA1 ILE 238 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 2oroA1 THR 239 H 0.15 0.73 0.15 -0.55 8.28 8.76 2oroA1 THR 239 HA -0.04 0.15 1.08 -0.75 4.39 4.83 2oroA1 THR 239 HB 0.03 0.02 0.07 -0.04 4.32 4.39 2oroA1 THR 239 HG23 -0.67 -0.02 -0.27 -0.04 1.22 0.22 2oroA1 VAL 240 H -0.24 0.62 0.26 -0.55 8.24 8.33 2oroA1 VAL 240 HA -0.13 0.26 0.95 -0.75 4.13 4.46 2oroA1 VAL 240 HB -0.24 -0.16 0.15 -0.04 2.12 1.82 2oroA1 VAL 240 HG13 -0.47 0.04 -0.12 -0.04 0.97 0.37 2oroA1 VAL 240 HG23 -0.21 0.01 -0.17 -0.04 0.95 0.55 2oroA1 PHE 241 H 0.11 0.59 0.23 -0.55 8.34 8.71 2oroA1 PHE 241 HA -0.19 0.12 0.45 -0.75 4.62 4.25 2oroA1 PHE 241 HB2 -0.01 0.14 0.08 -0.04 3.15 3.32 2oroA1 PHE 241 HB3 -0.27 0.00 0.13 -0.04 3.06 2.87 2oroA1 PHE 241 HD2 -0.07 0.09 -0.13 -0.04 7.28 7.13 2oroA1 PHE 241 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.24 2oroA1 PHE 241 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 2oroA1 PRO 242 HA -0.02 -0.05 0.39 -0.51 4.44 4.25 2oroA1 PRO 242 HB2 -0.34 -0.02 0.06 -0.04 2.28 1.94 2oroA1 PRO 242 HB3 -0.16 0.08 0.18 -0.04 2.02 2.07 2oroA1 PRO 242 HG2 -1.17 0.12 0.12 -0.04 2.03 1.06 2oroA1 PRO 242 HG3 -0.31 0.08 0.08 -0.04 2.03 1.83 2oroA1 PRO 242 HD2 -1.25 0.01 0.17 -0.04 3.68 2.57 2oroA1 PRO 242 HD3 -0.26 0.16 0.27 -0.04 3.65 3.78 2oroA1 GLN 243 H -0.11 0.03 0.20 -0.55 8.47 8.04 2oroA1 GLN 243 HA -0.57 0.12 0.67 -0.75 4.36 3.83 2oroA1 GLN 243 HB2 -0.79 0.06 0.13 -0.04 2.15 1.51 2oroA1 GLN 243 HB3 -1.25 -0.07 0.11 -0.04 2.02 0.77 2oroA1 GLN 243 HG2 -0.19 -0.11 0.08 -0.04 2.40 2.14 2oroA1 GLN 243 HG3 -0.24 0.18 -0.16 -0.04 2.39 2.12 2oroA1 GLN 243 HE21 -0.23 0.36 0.12 -0.04 6.97 7.19 2oroA1 GLN 243 HE22 -0.18 0.01 0.03 -0.04 7.69 7.50 2oroA1 ARG 244 H -0.22 0.65 0.41 -0.55 8.46 8.75 2oroA1 ARG 244 HA 0.01 -0.11 0.48 -0.75 4.34 3.97 2oroA1 ARG 244 HB2 -0.04 0.04 0.12 -0.04 1.90 1.97 2oroA1 ARG 244 HB3 -0.11 0.02 0.19 -0.04 1.80 1.85 2oroA1 ARG 244 HG2 -0.03 0.12 -0.40 -0.04 1.67 1.31 2oroA1 ARG 244 HG3 0.00 -0.28 -0.12 -0.04 1.67 1.23 2oroA1 ARG 244 HD2 -0.05 0.05 -0.07 -0.04 3.22 3.11 2oroA1 ARG 244 HD3 -0.03 -0.00 -0.14 -0.04 3.22 3.01 2oroA1 SER 245 H 0.04 -0.06 0.09 -0.55 8.46 7.98 2oroA1 SER 245 HA -0.03 0.26 0.85 -0.75 4.49 4.81 2oroA1 SER 245 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 2oroA1 SER 245 HB3 -0.02 0.12 0.07 -0.04 3.93 4.06 2oroA1 ASP 246 H 0.09 0.06 0.09 -0.55 8.40 8.10 2oroA1 ASP 246 HA 0.02 0.28 0.57 -0.75 4.63 4.75 2oroA1 ASP 246 HB2 0.05 0.13 -0.02 -0.04 2.71 2.84 2oroA1 ASP 246 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2oroA1 GLY 247 H 0.06 -0.09 -0.19 -0.55 8.43 7.67 2oroA1 GLY 247 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2oroA1 GLY 247 HA3 -0.00 0.27 0.41 -0.51 4.01 4.17 2oroA1 LYS 248 H 0.06 -0.03 -0.35 -0.55 8.42 7.54 2oroA1 LYS 248 HA -0.09 0.30 0.88 -0.75 4.32 4.66 2oroA1 LYS 248 HB2 -0.12 -0.07 -0.02 -0.04 1.87 1.61 2oroA1 LYS 248 HB3 -0.26 0.05 0.13 -0.04 1.79 1.68 2oroA1 LYS 248 HG2 -0.07 0.07 0.01 -0.04 1.46 1.43 2oroA1 LYS 248 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.28 2oroA1 LYS 248 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 2oroA1 LYS 248 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.60 2oroA1 LYS 248 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 2oroA1 LYS 248 HE3 -0.00 0.28 0.10 -0.04 2.99 3.32 2oroA1 HIS 249 H 0.11 -0.16 -0.17 -0.55 8.41 7.65 2oroA1 HIS 249 HA -0.03 0.47 0.28 -0.75 4.63 4.60 2oroA1 HIS 249 HB2 0.05 -0.15 0.04 -0.04 3.26 3.16 2oroA1 HIS 249 HB3 0.04 0.02 0.11 -0.04 3.20 3.33 2oroA1 HIS 249 HD2 0.00 0.10 0.05 -0.04 6.97 7.08 2oroA1 HIS 249 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2oroA1 ASP 250 H 0.02 0.19 -0.41 -0.55 8.40 7.65 2oroA1 ASP 250 HA 0.15 0.01 0.28 -0.75 4.63 4.31 2oroA1 ASP 250 HB2 0.02 0.03 -0.08 -0.04 2.71 2.64 2oroA1 ASP 250 HB3 0.06 0.15 -0.25 -0.04 2.70 2.62 2oroA1 PHE 251 H 0.44 0.21 0.13 -0.55 8.34 8.57 2oroA1 PHE 251 HA -0.01 0.21 0.80 -0.75 4.62 4.86 2oroA1 PHE 251 HB2 0.05 0.07 0.12 -0.04 3.15 3.35 2oroA1 PHE 251 HB3 -0.13 0.02 0.02 -0.04 3.06 2.93 2oroA1 PHE 251 HD2 -0.05 0.03 0.00 -0.04 7.28 7.22 2oroA1 PHE 251 HE2 0.05 -0.04 -0.17 -0.04 7.38 7.17 2oroA1 PHE 251 HZ 0.06 0.09 0.00 -0.04 7.32 7.43 2oroA1 ARG 252 H 0.03 0.57 0.21 -0.55 8.46 8.72 2oroA1 ARG 252 HA 0.09 0.28 0.65 -0.75 4.34 4.60 2oroA1 ARG 252 HB2 0.30 -0.11 -0.13 -0.04 1.90 1.92 2oroA1 ARG 252 HB3 0.14 0.12 -0.12 -0.04 1.80 1.89 2oroA1 ARG 252 HG2 0.08 -0.15 -0.92 -0.04 1.67 0.63 2oroA1 ARG 252 HG3 0.06 -0.03 -0.24 -0.04 1.67 1.41 2oroA1 ARG 252 HD2 0.06 0.26 -0.04 -0.04 3.22 3.45 2oroA1 ARG 252 HD3 0.01 -0.11 -0.12 -0.04 3.22 2.97 2oroA1 LEU 253 H 0.07 0.36 0.19 -0.55 8.37 8.45 2oroA1 LEU 253 HA 0.12 0.11 0.95 -0.75 4.35 4.77 2oroA1 LEU 253 HB2 0.01 0.34 0.18 -0.04 1.64 2.13 2oroA1 LEU 253 HB3 0.02 -0.12 0.02 -0.04 1.64 1.52 2oroA1 LEU 253 HG -0.06 -0.05 -0.01 -0.04 1.64 1.48 2oroA1 LEU 253 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2oroA1 LEU 253 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2oroA1 TRP 254 H 0.43 0.65 0.25 -0.55 7.97 8.75 2oroA1 TRP 254 HA 0.13 0.12 0.52 -0.75 4.62 4.63 2oroA1 TRP 254 HB2 0.31 0.02 0.07 -0.04 3.23 3.59 2oroA1 TRP 254 HB3 0.63 -0.07 0.01 -0.04 3.23 3.76 2oroA1 TRP 254 HD1 0.01 -0.08 -0.46 -0.04 7.22 6.65 2oroA1 TRP 254 HE1 -0.17 0.04 -0.18 -0.04 10.20 9.86 2oroA1 TRP 254 HE3 0.37 -0.01 -0.09 -0.04 7.59 7.83 2oroA1 TRP 254 HZ2 -0.85 0.05 -0.16 -0.04 7.44 6.45 2oroA1 TRP 254 HZ3 0.48 0.02 -0.06 -0.04 7.13 7.53 2oroA1 TRP 254 HH2 -0.60 0.03 -0.10 -0.04 7.19 6.48 2oroA1 ASN 255 H 0.12 -0.01 -0.08 -0.55 8.53 8.01 2oroA1 ASN 255 HA -0.89 0.00 0.50 -0.75 4.76 3.62 2oroA1 ASN 255 HB2 -0.11 -0.05 -0.16 -0.04 2.88 2.53 2oroA1 ASN 255 HB3 -0.23 0.26 0.03 -0.04 2.79 2.81 2oroA1 ASN 255 HD21 0.05 0.54 0.14 -0.04 7.03 7.72 2oroA1 ASN 255 HD22 -0.13 0.03 0.01 -0.04 7.74 7.61 2oroA1 SER 256 H -0.35 0.06 0.16 -0.55 8.46 7.78 2oroA1 SER 256 HA -0.10 0.19 0.78 -0.75 4.49 4.60 2oroA1 SER 256 HB2 -0.05 -0.00 0.06 -0.04 3.95 3.92 2oroA1 SER 256 HB3 -0.06 0.04 0.09 -0.04 3.93 3.97 2oroA1 GLN 257 H -0.20 0.10 0.07 -0.55 8.47 7.89 2oroA1 GLN 257 HA -0.19 0.26 0.90 -0.75 4.36 4.57 2oroA1 GLN 257 HB2 -0.19 -0.04 -0.14 -0.04 2.15 1.73 2oroA1 GLN 257 HB3 -0.18 0.04 0.15 -0.04 2.02 1.99 2oroA1 GLN 257 HG2 -0.07 0.08 -0.03 -0.04 2.40 2.34 2oroA1 GLN 257 HG3 -0.07 -0.16 -0.42 -0.04 2.39 1.70 2oroA1 GLN 257 HE21 0.19 -0.03 -0.02 -0.04 6.97 7.08 2oroA1 GLN 257 HE22 0.07 -0.01 -0.07 -0.04 7.69 7.64 2oroA1 LEU 258 H -0.22 0.33 0.06 -0.55 8.37 7.99 2oroA1 LEU 258 HA -0.16 0.05 0.43 -0.75 4.35 3.92 2oroA1 LEU 258 HB2 -0.21 -0.02 0.06 -0.04 1.64 1.42 2oroA1 LEU 258 HB3 -0.18 0.02 -0.06 -0.04 1.64 1.38 2oroA1 LEU 258 HG -0.26 -0.00 -0.19 -0.04 1.64 1.15 2oroA1 LEU 258 HD13 -0.42 0.01 -0.15 -0.04 0.93 0.34 2oroA1 LEU 258 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.60 2oroA1 ILE 259 H -0.28 0.12 0.01 -0.55 8.25 7.55 2oroA1 ILE 259 HA -0.34 0.24 0.89 -0.75 4.18 4.21 2oroA1 ILE 259 HB -0.64 0.05 0.14 -0.04 1.89 1.40 2oroA1 ILE 259 HG12 -0.20 -0.10 -0.06 -0.04 1.49 1.10 2oroA1 ILE 259 HG13 -0.15 0.00 0.03 -0.04 1.21 1.05 2oroA1 ILE 259 HG23 -0.56 -0.01 -0.11 -0.04 0.93 0.20 2oroA1 ILE 259 HD13 -0.14 0.04 -0.15 -0.04 0.88 0.59 2oroA1 ARG 260 H -0.40 0.35 0.08 -0.55 8.46 7.94 2oroA1 ARG 260 HA -0.84 0.06 0.38 -0.75 4.34 3.19 2oroA1 ARG 260 HB2 -0.26 0.06 -0.18 -0.04 1.90 1.49 2oroA1 ARG 260 HB3 -0.20 -0.00 -0.07 -0.04 1.80 1.49 2oroA1 ARG 260 HG2 -0.03 0.19 -0.05 -0.04 1.67 1.74 2oroA1 ARG 260 HG3 -0.01 -0.05 0.12 -0.04 1.67 1.69 2oroA1 ARG 260 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 2oroA1 ARG 260 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2oroA1 TYR 261 H -0.20 0.09 0.10 -0.55 8.29 7.73 2oroA1 TYR 261 HA -0.01 0.31 0.61 -0.75 4.56 4.71 2oroA1 TYR 261 HB2 0.06 -0.08 0.07 -0.04 3.06 3.07 2oroA1 TYR 261 HB3 0.07 0.07 0.01 -0.04 2.98 3.09 2oroA1 TYR 261 HD2 -0.05 0.04 -0.37 -0.04 7.15 6.72 2oroA1 TYR 261 HE2 -0.33 0.05 -0.09 -0.04 6.85 6.43 2oroA1 ALA 262 H 0.18 0.56 0.24 -0.55 8.40 8.83 2oroA1 ALA 262 HA -0.09 0.05 0.53 -0.75 4.34 4.08 2oroA1 ALA 262 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 2oroA1 GLY 263 H -0.25 0.18 0.08 -0.55 8.43 7.89 2oroA1 GLY 263 HA2 -0.09 0.19 0.86 -0.51 4.01 4.46 2oroA1 GLY 263 HA3 -0.06 0.13 0.20 -0.51 4.01 3.77 2oroA1 TYR 264 H 0.10 0.85 0.21 -0.55 8.29 8.90 2oroA1 TYR 264 HA 0.06 0.16 0.95 -0.75 4.56 4.97 2oroA1 TYR 264 HB2 0.10 -0.04 0.05 -0.04 3.06 3.13 2oroA1 TYR 264 HB3 0.13 0.03 -0.05 -0.04 2.98 3.06 2oroA1 TYR 264 HD2 -0.01 0.11 -0.08 -0.04 7.15 7.12 2oroA1 TYR 264 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.60 2oroA1 GLN 265 H 0.15 0.19 0.13 -0.55 8.47 8.38 2oroA1 GLN 265 HA 0.09 0.41 1.07 -0.75 4.36 5.19 2oroA1 GLN 265 HB2 0.07 -0.06 0.05 -0.04 2.15 2.17 2oroA1 GLN 265 HB3 0.08 -0.03 0.14 -0.04 2.02 2.17 2oroA1 GLN 265 HG2 0.05 0.03 -0.16 -0.04 2.40 2.29 2oroA1 GLN 265 HG3 0.05 0.12 -0.15 -0.04 2.39 2.38 2oroA1 GLN 265 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2oroA1 GLN 265 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2oroA1 MET 266 H 0.08 0.50 0.12 -0.55 8.47 8.62 2oroA1 MET 266 HA 0.06 0.18 0.35 -0.75 4.52 4.37 2oroA1 MET 266 HB2 0.03 -0.27 0.09 -0.04 2.15 1.97 2oroA1 MET 266 HB3 0.02 0.09 0.07 -0.04 2.03 2.17 2oroA1 MET 266 HG2 0.07 0.04 -0.22 -0.04 2.63 2.48 2oroA1 MET 266 HG3 0.04 0.01 -0.09 -0.04 2.56 2.48 2oroA1 MET 266 HE3 0.17 0.06 -0.39 -0.04 2.10 1.91 2oroA1 PRO 267 HA 0.01 0.13 0.44 -0.51 4.44 4.52 2oroA1 PRO 267 HB2 -0.01 0.03 0.14 -0.04 2.28 2.40 2oroA1 PRO 267 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2oroA1 PRO 267 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2oroA1 PRO 267 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2oroA1 PRO 267 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2oroA1 PRO 267 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 2oroA1 ASP 268 H 0.02 -0.11 -1.29 -0.55 8.40 6.47 2oroA1 ASP 268 HA 0.01 0.23 0.80 -0.75 4.63 4.92 2oroA1 ASP 268 HB2 0.02 -0.09 -0.07 -0.04 2.71 2.53 2oroA1 ASP 268 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2oroA1 GLY 269 H 0.03 0.76 0.11 -0.55 8.43 8.78 2oroA1 GLY 269 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2oroA1 GLY 269 HA3 0.02 0.15 0.79 -0.51 4.01 4.47 2oroA1 THR 270 H 0.03 -0.13 -0.04 -0.55 8.28 7.59 2oroA1 THR 270 HA 0.03 0.18 0.47 -0.75 4.39 4.32 2oroA1 THR 270 HB 0.04 -0.12 0.01 -0.04 4.32 4.22 2oroA1 THR 270 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 2oroA1 ILE 271 H 0.04 0.19 0.15 -0.55 8.25 8.09 2oroA1 ILE 271 HA 0.08 0.31 1.10 -0.75 4.18 4.91 2oroA1 ILE 271 HB 0.06 -0.02 -0.10 -0.04 1.89 1.79 2oroA1 ILE 271 HG12 0.04 0.02 0.04 -0.04 1.49 1.56 2oroA1 ILE 271 HG13 0.04 -0.04 0.11 -0.04 1.21 1.28 2oroA1 ILE 271 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2oroA1 ILE 271 HD13 0.04 0.00 0.16 -0.04 0.88 1.04 2oroA1 ARG 272 H 0.13 1.07 0.29 -0.55 8.46 9.40 2oroA1 ARG 272 HA 0.06 0.14 0.95 -0.75 4.34 4.74 2oroA1 ARG 272 HB2 0.09 -0.08 -0.06 -0.04 1.90 1.82 2oroA1 ARG 272 HB3 0.23 -0.01 0.10 -0.04 1.80 2.08 2oroA1 ARG 272 HG2 0.14 0.16 -0.35 -0.04 1.67 1.58 2oroA1 ARG 272 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.56 2oroA1 ARG 272 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 2oroA1 ARG 272 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 2oroA1 GLY 273 H 0.02 0.20 0.20 -0.55 8.43 8.30 2oroA1 GLY 273 HA2 -0.03 0.15 0.46 -0.51 4.01 4.07 2oroA1 GLY 273 HA3 0.06 0.35 1.06 -0.51 4.01 4.97 2oroA1 ASP 274 H 0.08 0.63 -0.04 -0.55 8.40 8.53 2oroA1 ASP 274 HA 0.19 0.13 0.73 -0.75 4.63 4.93 2oroA1 ASP 274 HB2 0.23 0.05 -0.00 -0.04 2.71 2.95 2oroA1 ASP 274 HB3 0.10 0.03 -0.03 -0.04 2.70 2.76 2oroA1 ALA 275 H 0.11 0.29 0.13 -0.55 8.40 8.39 2oroA1 ALA 275 HA 0.06 0.07 0.22 -0.75 4.34 3.94 2oroA1 ALA 275 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 2oroA1 ALA 276 H 0.10 0.03 -0.64 -0.55 8.40 7.34 2oroA1 ALA 276 HA 0.07 0.22 0.66 -0.75 4.34 4.54 2oroA1 ALA 276 HB3 0.09 0.02 0.02 -0.04 1.41 1.51 2oroA1 THR 277 H 0.06 0.43 -0.21 -0.55 8.28 8.01 2oroA1 THR 277 HA 0.08 0.22 0.94 -0.75 4.39 4.88 2oroA1 THR 277 HB 0.07 -0.07 0.15 -0.04 4.32 4.43 2oroA1 THR 277 HG23 0.04 0.01 -0.12 -0.04 1.22 1.12 2oroA1 LEU 278 H 0.04 0.23 -0.24 -0.55 8.37 7.85 2oroA1 LEU 278 HA -0.03 0.25 0.32 -0.75 4.35 4.14 2oroA1 LEU 278 HB2 0.04 0.02 0.01 -0.04 1.64 1.67 2oroA1 LEU 278 HB3 0.03 0.03 -0.08 -0.04 1.64 1.57 2oroA1 LEU 278 HG 0.03 -0.02 -0.12 -0.04 1.64 1.50 2oroA1 LEU 278 HD13 0.05 0.03 -0.07 -0.04 0.93 0.90 2oroA1 LEU 278 HD23 0.03 0.09 -0.50 -0.04 0.89 0.48 2oroA1 GLU 279 H 0.04 0.11 -0.32 -0.55 8.60 7.88 2oroA1 GLU 279 HA -0.04 0.12 0.47 -0.75 4.29 4.08 2oroA1 GLU 279 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 2oroA1 GLU 279 HB3 0.11 -0.00 0.03 -0.04 1.99 2.08 2oroA1 GLU 279 HG2 -0.17 0.00 -0.17 -0.04 2.34 1.96 2oroA1 GLU 279 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 2oroA1 PHE 280 H 0.05 0.11 -0.11 -0.55 8.34 7.84 2oroA1 PHE 280 HA -0.60 0.08 0.47 -0.75 4.62 3.82 2oroA1 PHE 280 HB2 -0.15 0.00 0.12 -0.04 3.15 3.08 2oroA1 PHE 280 HB3 -0.14 0.05 0.13 -0.04 3.06 3.06 2oroA1 PHE 280 HD2 -0.35 -0.00 -0.08 -0.04 7.28 6.81 2oroA1 PHE 280 HE2 0.09 0.06 -0.15 -0.04 7.38 7.33 2oroA1 PHE 280 HZ 0.02 -0.07 -0.13 -0.04 7.32 7.10 2oroA1 THR 281 H -0.06 0.70 -0.04 -0.55 8.28 8.33 2oroA1 THR 281 HA -0.28 0.02 0.41 -0.75 4.39 3.78 2oroA1 THR 281 HB -0.13 0.24 0.17 -0.04 4.32 4.56 2oroA1 THR 281 HG23 -0.17 0.00 -0.08 -0.04 1.22 0.93 2oroA1 GLN 282 H -0.12 0.41 -0.20 -0.55 8.47 8.02 2oroA1 GLN 282 HA -0.01 0.03 0.45 -0.75 4.36 4.08 2oroA1 GLN 282 HB2 -0.03 0.07 0.18 -0.04 2.15 2.33 2oroA1 GLN 282 HB3 -0.10 0.13 0.15 -0.04 2.02 2.16 2oroA1 GLN 282 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 2oroA1 GLN 282 HG3 -0.06 -0.01 -0.14 -0.04 2.39 2.14 2oroA1 GLN 282 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2oroA1 GLN 282 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 2oroA1 LEU 283 H -0.31 0.35 -0.31 -0.55 8.37 7.56 2oroA1 LEU 283 HA -0.17 0.03 0.42 -0.75 4.35 3.88 2oroA1 LEU 283 HB2 -0.47 0.01 0.10 -0.04 1.64 1.24 2oroA1 LEU 283 HB3 -0.64 0.14 0.17 -0.04 1.64 1.27 2oroA1 LEU 283 HG -0.17 0.00 -0.23 -0.04 1.64 1.20 2oroA1 LEU 283 HD13 0.16 -0.01 0.02 -0.04 0.93 1.06 2oroA1 LEU 283 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 2oroA1 CYS 284 H -0.41 0.43 -0.26 -0.55 8.50 7.71 2oroA1 CYS 284 HA -0.25 0.03 0.45 -0.75 4.58 4.06 2oroA1 CYS 284 HB2 -0.27 0.19 0.18 -0.04 2.97 3.04 2oroA1 CYS 284 HB3 -0.31 -0.08 -0.03 -0.04 2.97 2.51 2oroA1 ILE 285 H 0.07 0.50 -0.04 -0.55 8.25 8.23 2oroA1 ILE 285 HA 0.14 0.30 0.50 -0.75 4.18 4.36 2oroA1 ILE 285 HB 0.03 0.11 0.20 -0.04 1.89 2.19 2oroA1 ILE 285 HG12 0.15 0.06 0.08 -0.04 1.49 1.73 2oroA1 ILE 285 HG13 0.24 0.22 0.14 -0.04 1.21 1.77 2oroA1 ILE 285 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2oroA1 ILE 285 HD13 0.11 -0.04 0.00 -0.04 0.88 0.92 2oroA1 ASP 286 H -0.05 0.62 -0.14 -0.55 8.40 8.28 2oroA1 ASP 286 HA -0.06 0.00 0.39 -0.75 4.63 4.20 2oroA1 ASP 286 HB2 -0.10 0.09 0.12 -0.04 2.71 2.78 2oroA1 ASP 286 HB3 -0.13 -0.06 0.07 -0.04 2.70 2.53 2oroA1 LEU 287 H -0.05 0.25 -0.75 -0.55 8.37 7.28 2oroA1 LEU 287 HA -0.08 0.11 0.78 -0.75 4.35 4.41 2oroA1 LEU 287 HB2 -0.08 0.06 0.15 -0.04 1.64 1.73 2oroA1 LEU 287 HB3 -0.07 -0.11 0.09 -0.04 1.64 1.51 2oroA1 LEU 287 HG -0.03 0.12 -0.06 -0.04 1.64 1.62 2oroA1 LEU 287 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 2oroA1 LEU 287 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2oroA1 GLY 288 H 0.01 0.43 -0.14 -0.55 8.43 8.18 2oroA1 GLY 288 HA2 -0.02 0.01 0.22 -0.51 4.01 3.70 2oroA1 GLY 288 HA3 -0.02 0.13 0.82 -0.51 4.01 4.43 2oroA1 TRP 289 H 0.17 0.51 0.04 -0.55 7.97 8.15 2oroA1 TRP 289 HA -0.07 -0.02 0.42 -0.75 4.62 4.19 2oroA1 TRP 289 HB2 -0.10 -0.01 -0.05 -0.04 3.23 3.03 2oroA1 TRP 289 HB3 -0.10 -0.07 -0.36 -0.04 3.23 2.66 2oroA1 TRP 289 HD1 -0.04 -0.04 -0.05 -0.04 7.22 7.04 2oroA1 TRP 289 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.11 2oroA1 TRP 289 HE3 -0.09 -0.02 -0.18 -0.04 7.59 7.27 2oroA1 TRP 289 HZ2 0.04 0.02 -0.13 -0.04 7.44 7.33 2oroA1 TRP 289 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.98 2oroA1 TRP 289 HH2 0.07 -0.07 -0.12 -0.04 7.19 7.02 2oroA1 LYS 290 H -0.35 0.08 0.17 -0.55 8.42 7.77 2oroA1 LYS 290 HA -0.28 0.16 0.49 -0.75 4.32 3.93 2oroA1 LYS 290 HB2 -0.33 -0.08 0.16 -0.04 1.87 1.58 2oroA1 LYS 290 HB3 -0.26 0.01 -0.05 -0.04 1.79 1.45 2oroA1 LYS 290 HG2 -0.13 0.06 0.00 -0.04 1.46 1.35 2oroA1 LYS 290 HG3 -0.13 0.05 0.10 -0.04 1.46 1.43 2oroA1 LYS 290 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.52 2oroA1 LYS 290 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.50 2oroA1 LYS 290 HE2 -0.07 0.03 0.00 -0.04 2.99 2.91 2oroA1 LYS 290 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 2oroA1 PRO 291 HA -1.05 0.01 0.52 -0.51 4.44 3.41 2oroA1 PRO 291 HB2 -0.86 0.05 0.04 -0.04 2.28 1.47 2oroA1 PRO 291 HB3 -0.19 -0.00 0.09 -0.04 2.02 1.88 2oroA1 PRO 291 HG2 -0.11 -0.03 0.14 -0.04 2.03 1.99 2oroA1 PRO 291 HG3 -0.08 0.02 0.10 -0.04 2.03 2.03 2oroA1 PRO 291 HD2 -0.19 0.01 0.21 -0.04 3.68 3.67 2oroA1 PRO 291 HD3 -0.20 0.43 0.34 -0.04 3.65 4.18 2oroA1 ARG 292 H -0.55 0.17 0.21 -0.55 8.46 7.74 2oroA1 ARG 292 HA -0.11 0.10 0.60 -0.75 4.34 4.19 2oroA1 ARG 292 HB2 -0.04 -0.06 0.02 -0.04 1.90 1.78 2oroA1 ARG 292 HB3 -0.04 -0.07 0.12 -0.04 1.80 1.78 2oroA1 ARG 292 HG2 -0.12 0.03 0.04 -0.04 1.67 1.57 2oroA1 ARG 292 HG3 -0.27 0.13 0.11 -0.04 1.67 1.60 2oroA1 ARG 292 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 2oroA1 ARG 292 HD3 -0.02 0.03 0.02 -0.04 3.22 3.22 2oroA1 TYR 293 H 0.00 0.10 0.01 -0.55 8.29 7.85 2oroA1 TYR 293 HA -0.95 0.29 0.86 -0.75 4.56 4.00 2oroA1 TYR 293 HB2 -0.22 -0.04 0.01 -0.04 3.06 2.77 2oroA1 TYR 293 HB3 -0.33 -0.01 0.15 -0.04 2.98 2.75 2oroA1 TYR 293 HD2 -0.33 -0.08 -0.17 -0.04 7.15 6.53 2oroA1 TYR 293 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.68 2oroA1 GLY 294 H 0.03 0.02 -0.13 -0.55 8.43 7.80 2oroA1 GLY 294 HA2 0.02 0.18 0.52 -0.51 4.01 4.23 2oroA1 GLY 294 HA3 0.06 -0.03 0.30 -0.51 4.01 3.83 2oroA1 ARG 295 H -0.12 0.19 0.13 -0.55 8.46 8.11 2oroA1 ARG 295 HA -0.06 0.23 0.75 -0.75 4.34 4.50 2oroA1 ARG 295 HB2 -0.45 0.02 0.20 -0.04 1.90 1.63 2oroA1 ARG 295 HB3 -0.18 0.01 0.07 -0.04 1.80 1.67 2oroA1 ARG 295 HG2 -0.37 -0.11 0.10 -0.04 1.67 1.25 2oroA1 ARG 295 HG3 -1.49 0.07 -0.07 -0.04 1.67 0.15 2oroA1 ARG 295 HD2 -0.18 -0.00 0.05 -0.04 3.22 3.04 2oroA1 ARG 295 HD3 -0.10 -0.03 0.04 -0.04 3.22 3.08 2oroA1 PHE 296 H -0.03 -0.02 -0.15 -0.55 8.34 7.58 2oroA1 PHE 296 HA -0.88 0.23 0.77 -0.75 4.62 3.99 2oroA1 PHE 296 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.02 2oroA1 PHE 296 HB3 -0.35 0.02 0.10 -0.04 3.06 2.79 2oroA1 PHE 296 HD2 -0.59 -0.04 0.00 -0.04 7.28 6.61 2oroA1 PHE 296 HE2 0.08 0.16 0.09 -0.04 7.38 7.67 2oroA1 PHE 296 HZ 0.07 -0.07 0.10 -0.04 7.32 7.38 2oroA1 ASP 297 H 0.18 0.17 -0.26 -0.55 8.40 7.95 2oroA1 ASP 297 HA 0.26 0.13 0.65 -0.75 4.63 4.92 2oroA1 ASP 297 HB2 0.40 -0.02 -0.00 -0.04 2.71 3.05 2oroA1 ASP 297 HB3 0.46 0.13 -0.09 -0.04 2.70 3.15 2oroA1 VAL 298 H 0.26 0.16 0.13 -0.55 8.24 8.24 2oroA1 VAL 298 HA 0.08 0.09 0.52 -0.75 4.13 4.06 2oroA1 VAL 298 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 2oroA1 VAL 298 HG13 -0.07 0.04 -0.10 -0.04 0.97 0.80 2oroA1 VAL 298 HG23 0.10 0.01 -0.08 -0.04 0.95 0.93 2oroA1 LEU 299 H -0.10 0.59 0.31 -0.55 8.37 8.61 2oroA1 LEU 299 HA -0.58 0.01 0.36 -0.75 4.35 3.38 2oroA1 LEU 299 HB2 -0.13 0.02 0.10 -0.04 1.64 1.59 2oroA1 LEU 299 HB3 -0.14 0.09 0.02 -0.04 1.64 1.57 2oroA1 LEU 299 HG -0.13 -0.04 -0.24 -0.04 1.64 1.19 2oroA1 LEU 299 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 2oroA1 LEU 299 HD23 -0.51 -0.02 -0.04 -0.04 0.89 0.28 2oroA1 PRO 300 HA -0.05 0.04 0.60 -0.51 4.44 4.51 2oroA1 PRO 300 HB2 -0.14 0.01 -0.18 -0.04 2.28 1.93 2oroA1 PRO 300 HB3 -0.16 -0.04 -0.08 -0.04 2.02 1.71 2oroA1 PRO 300 HG2 -0.54 0.01 -0.12 -0.04 2.03 1.35 2oroA1 PRO 300 HG3 -1.25 0.02 -0.05 -0.04 2.03 0.70 2oroA1 PRO 300 HD2 -1.08 0.04 0.15 -0.04 3.68 2.75 2oroA1 PRO 300 HD3 -2.13 0.15 0.12 -0.04 3.65 1.75 2oroA1 LEU 301 H 0.10 0.80 0.30 -0.55 8.37 9.02 2oroA1 LEU 301 HA 0.05 0.11 0.79 -0.75 4.35 4.55 2oroA1 LEU 301 HB2 0.25 0.01 0.17 -0.04 1.64 2.04 2oroA1 LEU 301 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.62 2oroA1 LEU 301 HG 0.06 0.05 -0.01 -0.04 1.64 1.70 2oroA1 LEU 301 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.91 2oroA1 LEU 301 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2oroA1 VAL 302 H 0.15 0.14 0.09 -0.55 8.24 8.07 2oroA1 VAL 302 HA -0.03 0.32 0.87 -0.75 4.13 4.54 2oroA1 VAL 302 HB 0.43 -0.14 0.10 -0.04 2.12 2.47 2oroA1 VAL 302 HG13 -0.29 0.01 -0.22 -0.04 0.97 0.43 2oroA1 VAL 302 HG23 -0.08 0.04 -0.27 -0.04 0.95 0.60 2oroA1 LEU 303 H -0.03 0.68 0.24 -0.55 8.37 8.72 2oroA1 LEU 303 HA -0.04 0.21 0.85 -0.75 4.35 4.61 2oroA1 LEU 303 HB2 0.14 -0.03 0.08 -0.04 1.64 1.79 2oroA1 LEU 303 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.48 2oroA1 LEU 303 HG 0.15 0.01 -0.37 -0.04 1.64 1.39 2oroA1 LEU 303 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 2oroA1 LEU 303 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 2oroA1 GLN 304 H -0.07 0.79 0.37 -0.55 8.47 9.01 2oroA1 GLN 304 HA -0.22 0.18 0.84 -0.75 4.36 4.41 2oroA1 GLN 304 HB2 -0.22 -0.00 -0.09 -0.04 2.15 1.79 2oroA1 GLN 304 HB3 0.10 -0.01 0.11 -0.04 2.02 2.18 2oroA1 GLN 304 HG2 -0.12 -0.06 -0.41 -0.04 2.40 1.77 2oroA1 GLN 304 HG3 -0.14 0.42 -0.20 -0.04 2.39 2.43 2oroA1 GLN 304 HE21 0.08 -0.03 -0.19 -0.04 6.97 6.79 2oroA1 GLN 304 HE22 -0.02 -0.10 -0.22 -0.04 7.69 7.32 2oroA1 ALA 305 H -0.21 0.27 0.11 -0.55 8.40 8.02 2oroA1 ALA 305 HA -0.97 0.17 0.91 -0.75 4.34 3.70 2oroA1 ALA 305 HB3 -0.20 0.01 -0.22 -0.04 1.41 0.96 2oroA1 ASP 306 H -2.08 0.19 -0.07 -0.55 8.40 5.89 2oroA1 ASP 306 HA -0.19 0.21 0.28 -0.75 4.63 4.17 2oroA1 ASP 306 HB2 -0.14 0.05 -0.11 -0.04 2.71 2.48 2oroA1 ASP 306 HB3 -0.11 0.08 -0.15 -0.04 2.70 2.48 2oroA1 GLY 307 H -0.24 0.40 -0.70 -0.55 8.43 7.34 2oroA1 GLY 307 HA2 -0.06 -0.03 0.06 -0.51 4.01 3.48 2oroA1 GLY 307 HA3 -0.13 0.31 0.43 -0.51 4.01 4.11 2oroA1 GLN 308 H -0.14 0.38 -0.28 -0.55 8.47 7.89 2oroA1 GLN 308 HA -0.01 0.11 0.54 -0.75 4.36 4.24 2oroA1 GLN 308 HB2 -0.09 0.01 0.09 -0.04 2.15 2.12 2oroA1 GLN 308 HB3 -0.04 -0.11 0.15 -0.04 2.02 1.98 2oroA1 GLN 308 HG2 -0.03 0.01 -0.04 -0.04 2.40 2.29 2oroA1 GLN 308 HG3 -0.07 0.16 -0.08 -0.04 2.39 2.36 2oroA1 GLN 308 HE21 0.00 -0.09 0.03 -0.04 6.97 6.87 2oroA1 GLN 308 HE22 -0.02 0.09 0.01 -0.04 7.69 7.72 2oroA1 ASP 309 H 0.01 0.01 0.16 -0.55 8.40 8.03 2oroA1 ASP 309 HA -0.45 0.08 0.38 -0.75 4.63 3.88 2oroA1 ASP 309 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 2oroA1 ASP 309 HB3 0.09 0.14 0.03 -0.04 2.70 2.93 2oroA1 PRO 310 HA -0.42 0.23 0.37 -0.51 4.44 4.11 2oroA1 PRO 310 HB2 -0.83 -0.03 -0.26 -0.04 2.28 1.11 2oroA1 PRO 310 HB3 -1.61 0.00 -0.24 -0.04 2.02 0.14 2oroA1 PRO 310 HG2 -0.69 0.04 -0.03 -0.04 2.03 1.31 2oroA1 PRO 310 HG3 -3.07 0.02 -0.07 -0.04 2.03 -1.13 2oroA1 PRO 310 HD2 -0.86 0.03 0.15 -0.04 3.68 2.96 2oroA1 PRO 310 HD3 -1.28 0.16 0.09 -0.04 3.65 2.58 2oroA1 GLU 311 H -0.14 0.53 0.35 -0.55 8.60 8.79 2oroA1 GLU 311 HA -0.19 0.22 0.92 -0.75 4.29 4.48 2oroA1 GLU 311 HB2 0.04 -0.08 0.10 -0.04 2.09 2.10 2oroA1 GLU 311 HB3 -0.39 0.03 0.07 -0.04 1.99 1.66 2oroA1 GLU 311 HG2 -0.11 0.04 0.01 -0.04 2.34 2.23 2oroA1 GLU 311 HG3 -0.09 0.13 -0.23 -0.04 2.34 2.10 2oroA1 VAL 312 H -0.30 0.19 0.15 -0.55 8.24 7.73 2oroA1 VAL 312 HA -0.11 0.28 0.78 -0.75 4.13 4.34 2oroA1 VAL 312 HB -0.14 -0.01 0.05 -0.04 2.12 1.98 2oroA1 VAL 312 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.66 2oroA1 VAL 312 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.70 2oroA1 PHE 313 H 0.10 0.70 0.29 -0.55 8.34 8.88 2oroA1 PHE 313 HA -0.17 0.12 0.90 -0.75 4.62 4.72 2oroA1 PHE 313 HB2 0.05 -0.04 0.13 -0.04 3.15 3.25 2oroA1 PHE 313 HB3 -0.51 0.09 0.01 -0.04 3.06 2.61 2oroA1 PHE 313 HD2 -0.45 0.08 -0.10 -0.04 7.28 6.77 2oroA1 PHE 313 HE2 -0.15 -0.04 -0.09 -0.04 7.38 7.06 2oroA1 PHE 313 HZ -0.07 -0.17 -0.25 -0.04 7.32 6.79 2oroA1 GLU 314 H 0.03 0.13 0.08 -0.55 8.60 8.30 2oroA1 GLU 314 HA 0.13 0.05 0.55 -0.75 4.29 4.26 2oroA1 GLU 314 HB2 0.09 -0.02 0.11 -0.04 2.09 2.24 2oroA1 GLU 314 HB3 0.11 -0.00 -0.10 -0.04 1.99 1.96 2oroA1 GLU 314 HG2 0.13 -0.02 -0.01 -0.04 2.34 2.40 2oroA1 GLU 314 HG3 0.16 0.09 -0.01 -0.04 2.34 2.53 2oroA1 ILE 315 H 0.12 0.19 0.12 -0.55 8.25 8.13 2oroA1 ILE 315 HA 0.23 0.16 0.75 -0.75 4.18 4.57 2oroA1 ILE 315 HB 0.04 -0.03 0.06 -0.04 1.89 1.93 2oroA1 ILE 315 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.47 2oroA1 ILE 315 HG13 0.05 -0.01 0.06 -0.04 1.21 1.26 2oroA1 ILE 315 HG23 -0.00 0.02 -0.22 -0.04 0.93 0.70 2oroA1 ILE 315 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 2oroA1 PRO 316 HA 0.09 0.09 0.42 -0.51 4.44 4.53 2oroA1 PRO 316 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 2oroA1 PRO 316 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 2oroA1 PRO 316 HG2 0.14 0.03 0.07 -0.04 2.03 2.22 2oroA1 PRO 316 HG3 0.24 0.05 0.06 -0.04 2.03 2.34 2oroA1 PRO 316 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 2oroA1 PRO 316 HD3 0.45 0.38 0.25 -0.04 3.65 4.69 2oroA1 PRO 317 HA 0.05 0.12 0.30 -0.51 4.44 4.39 2oroA1 PRO 317 HB2 0.04 0.04 0.00 -0.04 2.28 2.33 2oroA1 PRO 317 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 2oroA1 PRO 317 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 2oroA1 PRO 317 HG3 0.05 0.04 0.09 -0.04 2.03 2.18 2oroA1 PRO 317 HD2 0.06 0.04 0.21 -0.04 3.68 3.96 2oroA1 PRO 317 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 2oroA1 ASP 318 H 0.03 0.08 -0.26 -0.55 8.40 7.71 2oroA1 ASP 318 HA 0.02 0.12 0.44 -0.75 4.63 4.45 2oroA1 ASP 318 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 2oroA1 ASP 318 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 2oroA1 LEU 319 H 0.02 0.48 -0.42 -0.55 8.37 7.90 2oroA1 LEU 319 HA -0.00 0.11 0.53 -0.75 4.35 4.24 2oroA1 LEU 319 HB2 -0.00 0.28 0.02 -0.04 1.64 1.89 2oroA1 LEU 319 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2oroA1 LEU 319 HG -0.01 -0.09 -0.08 -0.04 1.64 1.43 2oroA1 LEU 319 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 2oroA1 LEU 319 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2oroA1 VAL 320 H 0.01 0.37 -0.41 -0.55 8.24 7.66 2oroA1 VAL 320 HA -0.01 0.09 0.70 -0.75 4.13 4.15 2oroA1 VAL 320 HB 0.02 0.10 0.15 -0.04 2.12 2.35 2oroA1 VAL 320 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 2oroA1 VAL 320 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.77 2oroA1 LEU 321 H 0.01 0.20 0.06 -0.55 8.37 8.10 2oroA1 LEU 321 HA 0.00 0.13 0.64 -0.75 4.35 4.37 2oroA1 LEU 321 HB2 0.01 0.04 -0.00 -0.04 1.64 1.64 2oroA1 LEU 321 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 2oroA1 LEU 321 HG -0.02 -0.06 -0.37 -0.04 1.64 1.14 2oroA1 LEU 321 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 2oroA1 LEU 321 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2oroA1 GLU 322 H -0.01 0.25 0.17 -0.55 8.60 8.46 2oroA1 GLU 322 HA 0.01 0.14 1.00 -0.75 4.29 4.69 2oroA1 GLU 322 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2oroA1 GLU 322 HB3 -0.02 -0.02 -0.19 -0.04 1.99 1.73 2oroA1 GLU 322 HG2 0.10 -0.06 -0.32 -0.04 2.34 2.02 2oroA1 GLU 322 HG3 0.05 0.06 -0.45 -0.04 2.34 1.96 2oroA1 VAL 323 H -0.09 0.65 0.21 -0.55 8.24 8.47 2oroA1 VAL 323 HA -0.18 0.15 0.73 -0.75 4.13 4.07 2oroA1 VAL 323 HB -0.39 -0.04 0.08 -0.04 2.12 1.74 2oroA1 VAL 323 HG13 -0.33 0.01 -0.37 -0.04 0.97 0.24 2oroA1 VAL 323 HG23 -1.01 0.01 -0.10 -0.04 0.95 -0.19 2oroA1 THR 324 H -0.10 0.25 0.09 -0.55 8.28 7.97 2oroA1 THR 324 HA -0.09 0.09 0.72 -0.75 4.39 4.36 2oroA1 THR 324 HB -0.08 0.05 -0.04 -0.04 4.32 4.21 2oroA1 THR 324 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 2oroA1 MET 325 H -0.05 0.70 0.30 -0.55 8.47 8.87 2oroA1 MET 325 HA 0.01 -0.02 0.17 -0.75 4.52 3.93 2oroA1 MET 325 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 2oroA1 MET 325 HB3 0.09 -0.05 -0.14 -0.04 2.03 1.88 2oroA1 MET 325 HG2 0.04 0.14 -0.28 -0.04 2.63 2.49 2oroA1 MET 325 HG3 0.09 -0.08 -0.22 -0.04 2.56 2.30 2oroA1 MET 325 HE3 0.18 -0.01 -0.14 -0.04 2.10 2.10 2oroA1 GLU 326 H 0.06 0.17 0.11 -0.55 8.60 8.39 2oroA1 GLU 326 HA -0.49 0.12 0.51 -0.75 4.29 3.67 2oroA1 GLU 326 HB2 0.08 0.05 0.04 -0.04 2.09 2.22 2oroA1 GLU 326 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 2oroA1 GLU 326 HG2 -0.16 -0.01 -0.06 -0.04 2.34 2.07 2oroA1 GLU 326 HG3 -0.09 0.14 -0.47 -0.04 2.34 1.89 2oroA1 TYR 330 HA 0.05 -0.04 0.20 -0.75 4.56 4.02 2oroA1 TYR 330 HB2 -0.64 0.04 -0.13 -0.04 3.06 2.30 2oroA1 TYR 330 HB3 -0.18 -0.27 0.00 -0.04 2.98 2.49 2oroA1 TYR 330 HD2 -0.09 -0.05 0.07 -0.04 7.15 7.04 2oroA1 TYR 330 HE2 -0.05 0.02 0.02 -0.04 6.85 6.79 2oroA1 GLU 331 H 0.46 -0.22 0.18 -0.55 8.60 8.47 2oroA1 GLU 331 HA 0.22 0.15 0.50 -0.75 4.29 4.40 2oroA1 GLU 331 HB2 -0.07 0.24 -0.10 -0.04 2.09 2.11 2oroA1 GLU 331 HB3 -0.40 -0.05 -0.05 -0.04 1.99 1.45 2oroA1 GLU 331 HG2 -0.42 -0.04 -0.09 -0.04 2.34 1.74 2oroA1 GLU 331 HG3 -0.16 0.03 0.13 -0.04 2.34 2.30 2oroA1 TRP 332 H 0.46 0.02 0.21 -0.55 7.97 8.11 2oroA1 TRP 332 HA 0.11 0.19 0.51 -0.75 4.62 4.67 2oroA1 TRP 332 HB2 0.18 0.02 0.08 -0.04 3.23 3.47 2oroA1 TRP 332 HB3 0.11 0.07 0.12 -0.04 3.23 3.49 2oroA1 TRP 332 HD1 0.09 -0.03 0.07 -0.04 7.22 7.31 2oroA1 TRP 332 HE1 0.02 0.04 -0.00 -0.04 10.20 10.22 2oroA1 TRP 332 HE3 0.05 -0.00 0.04 -0.04 7.59 7.64 2oroA1 TRP 332 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 2oroA1 TRP 332 HZ3 0.03 0.02 0.00 -0.04 7.13 7.14 2oroA1 TRP 332 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 2oroA1 PHE 333 H 0.96 0.02 -0.26 -0.55 8.34 8.51 2oroA1 PHE 333 HA 0.14 0.15 0.45 -0.75 4.62 4.61 2oroA1 PHE 333 HB2 0.04 0.09 0.04 -0.04 3.15 3.27 2oroA1 PHE 333 HB3 0.07 0.00 0.02 -0.04 3.06 3.12 2oroA1 PHE 333 HD2 0.08 -0.16 -0.18 -0.04 7.28 6.98 2oroA1 PHE 333 HE2 0.06 0.18 -0.41 -0.04 7.38 7.18 2oroA1 PHE 333 HZ 0.05 -0.02 0.36 -0.04 7.32 7.67 2oroA1 GLN 334 H -0.38 0.18 -0.32 -0.55 8.47 7.41 2oroA1 GLN 334 HA -0.28 0.24 0.67 -0.75 4.36 4.24 2oroA1 GLN 334 HB2 -0.20 0.07 0.10 -0.04 2.15 2.07 2oroA1 GLN 334 HB3 -0.48 -0.05 0.13 -0.04 2.02 1.57 2oroA1 GLN 334 HG2 -0.17 0.35 0.12 -0.04 2.40 2.66 2oroA1 GLN 334 HG3 -0.10 -0.00 -0.31 -0.04 2.39 1.94 2oroA1 GLN 334 HE21 -0.10 -0.02 -0.00 -0.04 6.97 6.80 2oroA1 GLN 334 HE22 -0.13 -0.00 -0.00 -0.04 7.69 7.51 2oroA1 GLU 335 H 0.06 0.17 -0.45 -0.55 8.60 7.83 2oroA1 GLU 335 HA 0.05 0.07 0.47 -0.75 4.29 4.12 2oroA1 GLU 335 HB2 0.18 -0.09 0.14 -0.04 2.09 2.28 2oroA1 GLU 335 HB3 0.24 0.43 0.21 -0.04 1.99 2.82 2oroA1 GLU 335 HG2 0.13 0.03 -0.11 -0.04 2.34 2.35 2oroA1 GLU 335 HG3 0.14 -0.03 0.06 -0.04 2.34 2.47 2oroA1 LEU 336 H 0.10 0.14 -0.45 -0.55 8.37 7.62 2oroA1 LEU 336 HA 0.10 0.02 0.43 -0.75 4.35 4.16 2oroA1 LEU 336 HB2 0.11 0.10 0.09 -0.04 1.64 1.90 2oroA1 LEU 336 HB3 0.12 -0.02 0.04 -0.04 1.64 1.73 2oroA1 LEU 336 HG 0.19 -0.11 0.20 -0.04 1.64 1.87 2oroA1 LEU 336 HD13 0.15 0.00 0.07 -0.04 0.93 1.11 2oroA1 LEU 336 HD23 0.12 -0.01 0.01 -0.04 0.89 0.96 2oroA1 GLY 337 H 0.03 0.27 -0.53 -0.55 8.43 7.66 2oroA1 GLY 337 HA2 0.02 0.08 0.25 -0.51 4.01 3.85 2oroA1 GLY 337 HA3 0.10 0.06 0.49 -0.51 4.01 4.14 2oroA1 LEU 338 H 0.04 0.10 0.01 -0.55 8.37 7.97 2oroA1 LEU 338 HA 0.24 0.11 0.52 -0.75 4.35 4.47 2oroA1 LEU 338 HB2 0.07 -0.01 0.10 -0.04 1.64 1.77 2oroA1 LEU 338 HB3 0.13 -0.01 -0.03 -0.04 1.64 1.69 2oroA1 LEU 338 HG 0.13 -0.03 -0.10 -0.04 1.64 1.60 2oroA1 LEU 338 HD13 0.13 0.00 -0.01 -0.04 0.93 1.02 2oroA1 LEU 338 HD23 0.21 0.02 -0.05 -0.04 0.89 1.03 2oroA1 LYS 339 H -0.10 0.27 0.23 -0.55 8.42 8.27 2oroA1 LYS 339 HA -0.11 0.22 0.89 -0.75 4.32 4.57 2oroA1 LYS 339 HB2 -0.50 0.07 -0.40 -0.04 1.87 1.00 2oroA1 LYS 339 HB3 -1.35 -0.03 -0.06 -0.04 1.79 0.31 2oroA1 LYS 339 HG2 -0.17 -0.03 -0.23 -0.04 1.46 0.98 2oroA1 LYS 339 HG3 -0.15 0.02 -0.25 -0.04 1.46 1.04 2oroA1 LYS 339 HD2 -0.10 0.00 -0.13 -0.04 1.69 1.42 2oroA1 LYS 339 HD3 -0.18 0.01 -0.13 -0.04 1.68 1.34 2oroA1 LYS 339 HE2 -0.48 0.02 -0.08 -0.04 2.99 2.41 2oroA1 LYS 339 HE3 -0.29 -0.02 -0.12 -0.04 2.99 2.52 2oroA1 TRP 340 H 0.09 0.51 0.20 -0.55 7.97 8.22 2oroA1 TRP 340 HA 0.20 0.08 0.55 -0.75 4.62 4.69 2oroA1 TRP 340 HB2 0.03 -0.00 -0.22 -0.04 3.23 3.00 2oroA1 TRP 340 HB3 0.03 0.02 -0.05 -0.04 3.23 3.19 2oroA1 TRP 340 HD1 -0.12 0.24 -0.04 -0.04 7.22 7.25 2oroA1 TRP 340 HE1 -0.39 -0.00 -0.01 -0.04 10.20 9.75 2oroA1 TRP 340 HE3 0.26 0.22 0.17 -0.04 7.59 8.20 2oroA1 TRP 340 HZ2 0.05 -0.01 0.01 -0.04 7.44 7.44 2oroA1 TRP 340 HZ3 0.30 0.02 0.04 -0.04 7.13 7.45 2oroA1 TRP 340 HH2 0.21 -0.05 0.02 -0.04 7.19 7.32 2oroA1 TYR 341 H -1.43 0.10 0.10 -0.55 8.29 6.51 2oroA1 TYR 341 HA -0.05 0.19 0.71 -0.75 4.56 4.66 2oroA1 TYR 341 HB2 -0.13 -0.01 0.01 -0.04 3.06 2.89 2oroA1 TYR 341 HB3 -0.30 0.01 -0.01 -0.04 2.98 2.64 2oroA1 TYR 341 HD2 -0.73 0.04 -0.18 -0.04 7.15 6.23 2oroA1 TYR 341 HE2 -0.66 -0.06 -0.01 -0.04 6.85 6.08 2oroA1 ALA 342 H 0.15 0.55 0.29 -0.55 8.40 8.85 2oroA1 ALA 342 HA 0.43 0.09 0.44 -0.75 4.34 4.55 2oroA1 ALA 342 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 2oroA1 LEU 343 H 0.22 0.03 -0.09 -0.55 8.37 7.98 2oroA1 LEU 343 HA 0.11 0.33 0.73 -0.75 4.35 4.77 2oroA1 LEU 343 HB2 0.07 0.01 0.01 -0.04 1.64 1.68 2oroA1 LEU 343 HB3 0.02 -0.10 0.14 -0.04 1.64 1.66 2oroA1 LEU 343 HG -0.01 -0.05 -0.39 -0.04 1.64 1.16 2oroA1 LEU 343 HD13 0.10 0.05 -0.14 -0.04 0.93 0.89 2oroA1 LEU 343 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2oroA1 PRO 344 HA -0.03 0.08 0.78 -0.51 4.44 4.77 2oroA1 PRO 344 HB2 -0.27 -0.02 -0.04 -0.04 2.28 1.91 2oroA1 PRO 344 HB3 -0.93 0.00 -0.02 -0.04 2.02 1.03 2oroA1 PRO 344 HG2 -0.22 -0.04 -0.27 -0.04 2.03 1.46 2oroA1 PRO 344 HG3 -0.80 -0.07 -0.25 -0.04 2.03 0.87 2oroA1 PRO 344 HD2 -0.01 0.34 0.27 -0.04 3.68 4.24 2oroA1 PRO 344 HD3 -0.15 0.36 0.13 -0.04 3.65 3.95 2oroA1 ALA 345 H -0.12 0.20 0.18 -0.55 8.40 8.12 2oroA1 ALA 345 HA -0.20 0.29 1.18 -0.75 4.34 4.86 2oroA1 ALA 345 HB3 -0.21 -0.03 -0.08 -0.04 1.41 1.05 2oroA1 VAL 346 H -0.62 0.48 0.30 -0.55 8.24 7.85 2oroA1 VAL 346 HA -0.31 0.17 0.88 -0.75 4.13 4.12 2oroA1 VAL 346 HB -1.79 0.03 0.18 -0.04 2.12 0.50 2oroA1 VAL 346 HG13 -0.32 -0.01 -0.07 -0.04 0.97 0.53 2oroA1 VAL 346 HG23 -0.16 0.00 -0.04 -0.04 0.95 0.71 2oroA1 ALA 347 H -0.23 0.71 0.17 -0.55 8.40 8.50 2oroA1 ALA 347 HA -0.23 0.10 0.62 -0.75 4.34 4.08 2oroA1 ALA 347 HB3 -0.14 -0.03 -0.43 -0.04 1.41 0.76 2oroA1 ASN 348 H -0.17 0.02 -0.01 -0.55 8.53 7.82 2oroA1 ASN 348 HA -0.04 0.33 0.72 -0.75 4.76 5.01 2oroA1 ASN 348 HB2 -0.05 -0.03 0.14 -0.04 2.88 2.90 2oroA1 ASN 348 HB3 -0.07 0.29 0.07 -0.04 2.79 3.04 2oroA1 ASN 348 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 2oroA1 ASN 348 HD22 -0.04 0.01 0.03 -0.04 7.74 7.71 2oroA1 MET 349 H -0.10 0.02 -0.16 -0.55 8.47 7.68 2oroA1 MET 349 HA 0.01 0.17 0.66 -0.75 4.52 4.61 2oroA1 MET 349 HB2 0.03 -0.03 -0.09 -0.04 2.15 2.02 2oroA1 MET 349 HB3 0.01 0.12 -0.03 -0.04 2.03 2.08 2oroA1 MET 349 HG2 -0.21 0.03 -0.11 -0.04 2.63 2.30 2oroA1 MET 349 HG3 -0.12 -0.19 -0.09 -0.04 2.56 2.13 2oroA1 MET 349 HE3 -0.73 0.00 -0.32 -0.04 2.10 1.00 2oroA1 LEU 350 H 0.11 0.58 0.23 -0.55 8.37 8.75 2oroA1 LEU 350 HA 0.15 0.34 0.84 -0.75 4.35 4.92 2oroA1 LEU 350 HB2 0.08 0.06 -0.11 -0.04 1.64 1.62 2oroA1 LEU 350 HB3 0.15 -0.03 0.04 -0.04 1.64 1.76 2oroA1 LEU 350 HG 0.10 -0.08 -0.48 -0.04 1.64 1.13 2oroA1 LEU 350 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2oroA1 LEU 350 HD23 0.10 -0.03 -0.45 -0.04 0.89 0.47 2oroA1 LEU 351 H 0.23 0.52 0.19 -0.55 8.37 8.77 2oroA1 LEU 351 HA 0.08 0.21 0.92 -0.75 4.35 4.81 2oroA1 LEU 351 HB2 0.25 0.04 -0.01 -0.04 1.64 1.88 2oroA1 LEU 351 HB3 0.15 -0.03 0.13 -0.04 1.64 1.86 2oroA1 LEU 351 HG -0.03 -0.06 -0.48 -0.04 1.64 1.04 2oroA1 LEU 351 HD13 -0.47 0.04 -0.17 -0.04 0.93 0.29 2oroA1 LEU 351 HD23 -0.27 -0.02 -0.16 -0.04 0.89 0.40 2oroA1 GLU 352 H 0.08 0.82 0.38 -0.55 8.60 9.33 2oroA1 GLU 352 HA 0.09 0.33 1.08 -0.75 4.29 5.03 2oroA1 GLU 352 HB2 0.27 0.01 -0.02 -0.04 2.09 2.32 2oroA1 GLU 352 HB3 0.32 -0.01 0.13 -0.04 1.99 2.39 2oroA1 GLU 352 HG2 -0.01 0.14 -0.09 -0.04 2.34 2.35 2oroA1 GLU 352 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 2oroA1 VAL 353 H -0.00 0.68 0.15 -0.55 8.24 8.51 2oroA1 VAL 353 HA -0.15 0.05 0.64 -0.75 4.13 3.92 2oroA1 VAL 353 HB -0.25 0.12 -0.12 -0.04 2.12 1.82 2oroA1 VAL 353 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 2oroA1 VAL 353 HG23 -0.99 -0.01 -0.18 -0.04 0.95 -0.27 2oroA1 GLY 354 H -0.03 0.22 0.05 -0.55 8.43 8.12 2oroA1 GLY 354 HA2 0.23 0.21 0.16 -0.51 4.01 4.10 2oroA1 GLY 354 HA3 0.17 0.03 0.27 -0.51 4.01 3.97 2oroA1 GLY 355 H -0.01 0.07 -0.37 -0.55 8.43 7.58 2oroA1 GLY 355 HA2 -0.16 0.02 0.21 -0.51 4.01 3.57 2oroA1 GLY 355 HA3 0.08 0.13 0.49 -0.51 4.01 4.19 2oroA1 LEU 356 H -0.02 0.46 -0.51 -0.55 8.37 7.76 2oroA1 LEU 356 HA -0.14 0.13 0.72 -0.75 4.35 4.31 2oroA1 LEU 356 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 2oroA1 LEU 356 HB3 -0.39 -0.02 0.03 -0.04 1.64 1.23 2oroA1 LEU 356 HG -0.24 0.07 -0.05 -0.04 1.64 1.38 2oroA1 LEU 356 HD13 -0.52 -0.01 -0.02 -0.04 0.93 0.35 2oroA1 LEU 356 HD23 -0.25 -0.01 0.03 -0.04 0.89 0.62 2oroA1 GLU 357 H -0.26 0.22 0.22 -0.55 8.60 8.23 2oroA1 GLU 357 HA -0.02 0.30 1.00 -0.75 4.29 4.82 2oroA1 GLU 357 HB2 -0.11 -0.07 0.10 -0.04 2.09 1.97 2oroA1 GLU 357 HB3 -0.05 0.04 -0.09 -0.04 1.99 1.85 2oroA1 GLU 357 HG2 -0.08 0.03 -0.18 -0.04 2.34 2.07 2oroA1 GLU 357 HG3 -0.10 -0.01 -0.42 -0.04 2.34 1.77 2oroA1 PHE 358 H 0.21 0.73 0.18 -0.55 8.34 8.91 2oroA1 PHE 358 HA 0.02 0.15 0.95 -0.75 4.62 4.99 2oroA1 PHE 358 HB2 0.03 -0.05 0.21 -0.04 3.15 3.29 2oroA1 PHE 358 HB3 0.03 0.11 0.01 -0.04 3.06 3.17 2oroA1 PHE 358 HD2 -0.05 0.32 -0.15 -0.04 7.28 7.37 2oroA1 PHE 358 HE2 -0.12 -0.04 -0.09 -0.04 7.38 7.09 2oroA1 PHE 358 HZ -0.13 -0.08 -0.04 -0.04 7.32 7.03 2oroA1 PRO 359 HA 0.09 0.07 0.37 -0.51 4.44 4.46 2oroA1 PRO 359 HB2 0.09 0.27 0.02 -0.04 2.28 2.61 2oroA1 PRO 359 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 2oroA1 PRO 359 HG2 0.05 -0.09 0.04 -0.04 2.03 1.99 2oroA1 PRO 359 HG3 0.01 0.02 -0.06 -0.04 2.03 1.97 2oroA1 PRO 359 HD2 0.09 0.21 0.21 -0.04 3.68 4.15 2oroA1 PRO 359 HD3 -0.03 0.19 -0.02 -0.04 3.65 3.74 2oroA1 ALA 360 H 0.21 0.09 -0.37 -0.55 8.40 7.78 2oroA1 ALA 360 HA 0.13 0.19 0.74 -0.75 4.34 4.64 2oroA1 ALA 360 HB3 0.15 -0.01 -0.21 -0.04 1.41 1.30 2oroA1 CYS 361 H 0.12 0.26 -0.11 -0.55 8.50 8.23 2oroA1 CYS 361 HA 0.13 0.37 0.74 -0.75 4.58 5.05 2oroA1 CYS 361 HB2 0.09 -0.05 0.02 -0.04 2.97 2.99 2oroA1 CYS 361 HB3 0.12 0.01 -0.10 -0.04 2.97 2.95 2oroA1 PRO 362 HA -0.24 0.27 0.62 -0.51 4.44 4.58 2oroA1 PRO 362 HB2 -0.24 -0.01 -0.08 -0.04 2.28 1.91 2oroA1 PRO 362 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.93 2oroA1 PRO 362 HG2 0.09 -0.05 0.07 -0.04 2.03 2.10 2oroA1 PRO 362 HG3 0.18 -0.02 0.01 -0.04 2.03 2.16 2oroA1 PRO 362 HD2 0.27 0.35 0.12 -0.04 3.68 4.37 2oroA1 PRO 362 HD3 0.23 0.04 0.05 -0.04 3.65 3.93 2oroA1 PHE 363 H -0.69 0.46 0.40 -0.55 8.34 7.96 2oroA1 PHE 363 HA 0.05 0.27 0.93 -0.75 4.62 5.12 2oroA1 PHE 363 HB2 -0.35 0.05 0.15 -0.04 3.15 2.97 2oroA1 PHE 363 HB3 -0.27 0.03 -0.02 -0.04 3.06 2.76 2oroA1 PHE 363 HD2 -0.44 0.12 -0.21 -0.04 7.28 6.71 2oroA1 PHE 363 HE2 -0.46 -0.03 -0.09 -0.04 7.38 6.76 2oroA1 PHE 363 HZ -0.36 -0.03 -0.05 -0.04 7.32 6.84 2oroA1 ASN 364 H 0.10 0.50 0.40 -0.55 8.53 8.99 2oroA1 ASN 364 HA -0.05 0.07 0.87 -0.75 4.76 4.90 2oroA1 ASN 364 HB2 -0.00 0.18 0.02 -0.04 2.88 3.03 2oroA1 ASN 364 HB3 0.00 -0.13 -0.18 -0.04 2.79 2.44 2oroA1 ASN 364 HD21 0.15 0.60 0.07 -0.04 7.03 7.81 2oroA1 ASN 364 HD22 0.09 0.32 -0.16 -0.04 7.74 7.95 2oroA1 GLY 365 H -0.10 0.34 0.17 -0.55 8.43 8.30 2oroA1 GLY 365 HA2 -0.28 0.16 0.55 -0.51 4.01 3.93 2oroA1 GLY 365 HA3 -0.35 -0.04 0.44 -0.51 4.01 3.55 2oroA1 TRP 366 H -0.77 0.13 0.13 -0.55 7.97 6.92 2oroA1 TRP 366 HA -0.02 0.25 0.70 -0.75 4.62 4.80 2oroA1 TRP 366 HB2 0.10 0.17 0.03 -0.04 3.23 3.49 2oroA1 TRP 366 HB3 0.07 0.08 -0.01 -0.04 3.23 3.33 2oroA1 TRP 366 HD1 0.07 0.18 -0.38 -0.04 7.22 7.05 2oroA1 TRP 366 HE1 0.07 -0.07 -0.19 -0.04 10.20 9.98 2oroA1 TRP 366 HE3 0.07 0.06 -0.37 -0.04 7.59 7.30 2oroA1 TRP 366 HZ2 0.09 -0.03 -0.06 -0.04 7.44 7.40 2oroA1 TRP 366 HZ3 0.08 0.05 -0.07 -0.04 7.13 7.15 2oroA1 TRP 366 HH2 0.09 0.01 0.01 -0.04 7.19 7.26 2oroA1 TYR 367 H 0.36 0.30 0.17 -0.55 8.29 8.57 2oroA1 TYR 367 HA 0.11 0.03 0.46 -0.75 4.56 4.41 2oroA1 TYR 367 HB2 -0.00 0.13 0.13 -0.04 3.06 3.27 2oroA1 TYR 367 HB3 -0.08 -0.11 -0.06 -0.04 2.98 2.68 2oroA1 TYR 367 HD2 0.20 0.01 0.05 -0.04 7.15 7.36 2oroA1 TYR 367 HE2 0.30 0.13 -0.09 -0.04 6.85 7.16 2oroA1 MET 368 H 0.23 0.10 0.19 -0.55 8.47 8.44 2oroA1 MET 368 HA 0.17 0.09 0.77 -0.75 4.52 4.80 2oroA1 MET 368 HB2 0.08 -0.06 0.21 -0.04 2.15 2.34 2oroA1 MET 368 HB3 0.06 0.09 0.03 -0.04 2.03 2.16 2oroA1 MET 368 HG2 0.09 0.01 0.08 -0.04 2.63 2.76 2oroA1 MET 368 HG3 0.07 0.01 0.09 -0.04 2.56 2.69 2oroA1 MET 368 HE3 0.04 0.02 0.03 -0.04 2.10 2.15 2oroA1 GLY 369 H 0.02 0.05 0.02 -0.55 8.43 7.97 2oroA1 GLY 369 HA2 -0.16 0.05 0.14 -0.51 4.01 3.54 2oroA1 GLY 369 HA3 -0.08 0.25 0.62 -0.51 4.01 4.28 2oroA1 ASN 384 HA 0.01 -0.02 0.15 -0.75 4.76 4.15 2oroA1 ASN 384 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 2oroA1 ASN 384 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 2oroA1 ASN 384 HD21 0.02 0.00 0.00 -0.04 7.03 7.02 2oroA1 ASN 384 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 2oroA1 ILE 385 H 0.02 0.27 0.03 -0.55 8.25 8.02 2oroA1 ILE 385 HA 0.02 0.08 0.78 -0.75 4.18 4.30 2oroA1 ILE 385 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 2oroA1 ILE 385 HG12 0.03 0.00 -0.08 -0.04 1.49 1.39 2oroA1 ILE 385 HG13 0.02 -0.03 -0.00 -0.04 1.21 1.16 2oroA1 ILE 385 HG23 0.03 0.02 0.12 -0.04 0.93 1.06 2oroA1 ILE 385 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 2oroA1 LEU 386 H 0.01 0.33 -0.21 -0.55 8.37 7.96 2oroA1 LEU 386 HA 0.02 0.04 0.20 -0.75 4.35 3.86 2oroA1 LEU 386 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2oroA1 LEU 386 HB3 0.01 -0.09 0.06 -0.04 1.64 1.58 2oroA1 LEU 386 HG -0.00 -0.02 -0.05 -0.04 1.64 1.52 2oroA1 LEU 386 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2oroA1 LEU 386 HD23 -0.01 0.00 -0.62 -0.04 0.89 0.22 2oroA1 GLU 387 H 0.01 0.02 -0.12 -0.55 8.60 7.97 2oroA1 GLU 387 HA 0.02 0.00 0.14 -0.75 4.29 3.70 2oroA1 GLU 387 HB2 0.02 -0.04 -0.26 -0.04 2.09 1.78 2oroA1 GLU 387 HB3 0.03 0.33 -0.38 -0.04 1.99 1.93 2oroA1 GLU 387 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 2oroA1 GLU 387 HG3 0.02 -0.06 0.01 -0.04 2.34 2.28 2oroA1 GLU 411 HA -0.04 0.01 0.17 -0.75 4.29 3.68 2oroA1 GLU 411 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 2oroA1 GLU 411 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 2oroA1 GLU 411 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 2oroA1 GLU 411 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 2oroA1 ILE 412 H -0.07 0.21 0.14 -0.55 8.25 7.98 2oroA1 ILE 412 HA -0.03 0.04 0.47 -0.75 4.18 3.91 2oroA1 ILE 412 HB -0.09 0.01 0.16 -0.04 1.89 1.93 2oroA1 ILE 412 HG12 -0.02 0.02 0.08 -0.04 1.49 1.52 2oroA1 ILE 412 HG13 -0.04 0.10 0.14 -0.04 1.21 1.36 2oroA1 ILE 412 HG23 -0.02 -0.15 0.03 -0.04 0.93 0.74 2oroA1 ILE 412 HD13 -0.01 0.01 0.05 -0.04 0.88 0.88 2oroA1 ASN 413 H -0.03 0.19 0.20 -0.55 8.53 8.34 2oroA1 ASN 413 HA -0.03 0.18 0.61 -0.75 4.76 4.77 2oroA1 ASN 413 HB2 -0.03 0.02 0.12 -0.04 2.88 2.95 2oroA1 ASN 413 HB3 -0.04 -0.06 0.22 -0.04 2.79 2.86 2oroA1 ASN 413 HD21 -0.04 0.06 0.04 -0.04 7.03 7.05 2oroA1 ASN 413 HD22 -0.04 -0.03 0.06 -0.04 7.74 7.69 2oroA1 VAL 414 H -0.03 0.13 -0.68 -0.55 8.24 7.11 2oroA1 VAL 414 HA 0.04 0.05 0.33 -0.75 4.13 3.80 2oroA1 VAL 414 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 2oroA1 VAL 414 HG13 -0.08 0.04 -0.06 -0.04 0.97 0.83 2oroA1 VAL 414 HG23 0.01 0.02 -0.06 -0.04 0.95 0.89 2oroA1 ALA 415 H 0.02 0.21 -0.27 -0.55 8.40 7.81 2oroA1 ALA 415 HA 0.28 0.27 0.39 -0.75 4.34 4.52 2oroA1 ALA 415 HB3 0.22 0.01 -0.01 -0.04 1.41 1.59 2oroA1 VAL 416 H 0.07 0.13 -0.19 -0.55 8.24 7.70 2oroA1 VAL 416 HA 0.17 0.10 0.44 -0.75 4.13 4.08 2oroA1 VAL 416 HB -0.01 0.05 0.14 -0.04 2.12 2.25 2oroA1 VAL 416 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 2oroA1 VAL 416 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2oroA1 LEU 417 H 0.06 0.64 0.01 -0.55 8.37 8.53 2oroA1 LEU 417 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2oroA1 LEU 417 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2oroA1 LEU 417 HB3 0.07 0.03 0.09 -0.04 1.64 1.79 2oroA1 LEU 417 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2oroA1 LEU 417 HD13 0.07 0.00 -0.23 -0.04 0.93 0.73 2oroA1 LEU 417 HD23 0.02 -0.01 0.06 -0.04 0.89 0.91 2oroA1 HIS 418 H 0.20 0.58 -0.27 -0.55 8.41 8.37 2oroA1 HIS 418 HA 0.06 0.01 0.44 -0.75 4.63 4.38 2oroA1 HIS 418 HB2 0.06 -0.06 0.09 -0.04 3.26 3.32 2oroA1 HIS 418 HB3 0.10 0.19 0.18 -0.04 3.20 3.63 2oroA1 HIS 418 HD2 0.11 -0.12 -0.05 -0.04 6.97 6.86 2oroA1 HIS 418 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2oroA1 SER 419 H 0.13 0.42 -0.23 -0.55 8.46 8.24 2oroA1 SER 419 HA -0.17 0.04 0.39 -0.75 4.49 3.99 2oroA1 SER 419 HB2 0.11 0.01 0.13 -0.04 3.95 4.16 2oroA1 SER 419 HB3 -0.04 0.04 -0.19 -0.04 3.93 3.71 2oroA1 PHE 420 H 0.29 0.60 -0.04 -0.55 8.34 8.64 2oroA1 PHE 420 HA 0.00 0.05 0.42 -0.75 4.62 4.34 2oroA1 PHE 420 HB2 0.00 0.09 0.14 -0.04 3.15 3.34 2oroA1 PHE 420 HB3 0.02 0.11 -0.07 -0.04 3.06 3.08 2oroA1 PHE 420 HD2 0.05 0.13 -0.05 -0.04 7.28 7.37 2oroA1 PHE 420 HE2 0.15 0.03 -0.03 -0.04 7.38 7.49 2oroA1 PHE 420 HZ 0.21 0.09 -0.10 -0.04 7.32 7.48 2oroA1 GLN 421 H 0.12 0.39 -0.08 -0.55 8.47 8.36 2oroA1 GLN 421 HA 0.03 0.07 0.35 -0.75 4.36 4.06 2oroA1 GLN 421 HB2 0.03 0.15 0.15 -0.04 2.15 2.43 2oroA1 GLN 421 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2oroA1 GLN 421 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 2oroA1 GLN 421 HG3 0.06 0.06 0.13 -0.04 2.39 2.59 2oroA1 GLN 421 HE21 0.03 -0.06 0.03 -0.04 6.97 6.92 2oroA1 GLN 421 HE22 0.01 -0.04 0.03 -0.04 7.69 7.65 2oroA1 LYS 422 H -0.12 0.43 -0.34 -0.55 8.42 7.84 2oroA1 LYS 422 HA -0.08 0.02 0.51 -0.75 4.32 4.02 2oroA1 LYS 422 HB2 -0.48 0.06 0.19 -0.04 1.87 1.61 2oroA1 LYS 422 HB3 -0.36 0.04 0.12 -0.04 1.79 1.55 2oroA1 LYS 422 HG2 -0.18 -0.07 0.01 -0.04 1.46 1.18 2oroA1 LYS 422 HG3 -0.10 0.00 -0.02 -0.04 1.46 1.30 2oroA1 LYS 422 HD2 -0.03 0.03 0.12 -0.04 1.69 1.77 2oroA1 LYS 422 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 2oroA1 LYS 422 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 2oroA1 LYS 422 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 2oroA1 GLN 423 H -0.09 0.40 -0.27 -0.55 8.47 7.95 2oroA1 GLN 423 HA -0.07 0.08 0.67 -0.75 4.36 4.28 2oroA1 GLN 423 HB2 -0.13 0.07 0.16 -0.04 2.15 2.20 2oroA1 GLN 423 HB3 -0.09 -0.06 0.17 -0.04 2.02 2.00 2oroA1 GLN 423 HG2 -0.09 -0.06 0.03 -0.04 2.40 2.23 2oroA1 GLN 423 HG3 -0.13 0.06 0.10 -0.04 2.39 2.37 2oroA1 GLN 423 HE21 -0.10 0.07 -0.05 -0.04 6.97 6.85 2oroA1 GLN 423 HE22 -0.11 -0.09 0.07 -0.04 7.69 7.52 2oroA1 ASN 424 H -0.04 0.19 -0.66 -0.55 8.53 7.46 2oroA1 ASN 424 HA -0.04 0.00 0.21 -0.75 4.76 4.19 2oroA1 ASN 424 HB2 -0.04 0.22 -0.26 -0.04 2.88 2.77 2oroA1 ASN 424 HB3 -0.03 -0.06 0.16 -0.04 2.79 2.82 2oroA1 ASN 424 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.86 2oroA1 ASN 424 HD22 -0.03 0.03 -0.11 -0.04 7.74 7.58 2oroA1 VAL 425 H 0.00 0.47 -0.15 -0.55 8.24 8.01 2oroA1 VAL 425 HA 0.03 0.29 1.03 -0.75 4.13 4.72 2oroA1 VAL 425 HB 0.07 -0.12 0.10 -0.04 2.12 2.12 2oroA1 VAL 425 HG13 0.21 0.02 -0.01 -0.04 0.97 1.14 2oroA1 VAL 425 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.67 2oroA1 THR 426 H 0.00 0.65 0.34 -0.55 8.28 8.73 2oroA1 THR 426 HA -0.13 -0.07 0.36 -0.75 4.39 3.80 2oroA1 THR 426 HB -0.15 -0.02 0.21 -0.04 4.32 4.32 2oroA1 THR 426 HG23 -1.14 -0.02 -0.08 -0.04 1.22 -0.06 2oroA1 ILE 427 H -0.11 0.10 0.27 -0.55 8.25 7.97 2oroA1 ILE 427 HA 0.18 0.22 0.45 -0.75 4.18 4.28 2oroA1 ILE 427 HB 0.02 0.05 -0.04 -0.04 1.89 1.88 2oroA1 ILE 427 HG12 0.01 0.04 0.00 -0.04 1.49 1.51 2oroA1 ILE 427 HG13 -0.00 -0.18 -0.26 -0.04 1.21 0.73 2oroA1 ILE 427 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2oroA1 ILE 427 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.73 2oroA1 MET 428 H 0.25 0.59 0.25 -0.55 8.47 9.01 2oroA1 MET 428 HA 0.23 0.06 0.63 -0.75 4.52 4.69 2oroA1 MET 428 HB2 0.50 0.06 0.06 -0.04 2.15 2.72 2oroA1 MET 428 HB3 0.19 -0.01 0.35 -0.04 2.03 2.51 2oroA1 MET 428 HG2 0.18 -0.03 0.01 -0.04 2.63 2.75 2oroA1 MET 428 HG3 0.13 -0.03 0.03 -0.04 2.56 2.65 2oroA1 MET 428 HE3 0.21 0.01 -0.06 -0.04 2.10 2.22 2oroA1 ASP 429 H 0.01 0.33 -0.10 -0.55 8.40 8.10 2oroA1 ASP 429 HA -0.08 0.23 0.77 -0.75 4.63 4.79 2oroA1 ASP 429 HB2 0.03 -0.13 0.21 -0.04 2.71 2.77 2oroA1 ASP 429 HB3 -0.00 0.11 0.08 -0.04 2.70 2.84 2oroA1 HIS 430 H -0.01 0.18 0.16 -0.55 8.41 8.20 2oroA1 HIS 430 HA 0.04 0.14 0.33 -0.75 4.63 4.39 2oroA1 HIS 430 HB2 0.04 -0.02 0.15 -0.04 3.26 3.39 2oroA1 HIS 430 HB3 0.03 0.05 0.03 -0.04 3.20 3.26 2oroA1 HIS 430 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 2oroA1 HIS 430 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2oroA1 HIS 431 H 0.20 0.07 -0.11 -0.55 8.41 8.03 2oroA1 HIS 431 HA 0.04 0.10 0.48 -0.75 4.63 4.50 2oroA1 HIS 431 HB2 0.03 0.00 0.12 -0.04 3.26 3.37 2oroA1 HIS 431 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.23 2oroA1 HIS 431 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2oroA1 HIS 431 HE1 -0.03 0.05 -0.03 -0.04 7.75 7.70 2oroA1 THR 432 H 0.11 0.07 -0.16 -0.55 8.28 7.75 2oroA1 THR 432 HA 0.00 0.07 0.34 -0.75 4.39 4.04 2oroA1 THR 432 HB 0.00 0.01 0.27 -0.04 4.32 4.56 2oroA1 THR 432 HG23 -0.45 0.01 -0.08 -0.04 1.22 0.66 2oroA1 ALA 433 H 0.08 0.53 -0.18 -0.55 8.40 8.29 2oroA1 ALA 433 HA 0.18 0.06 0.39 -0.75 4.34 4.21 2oroA1 ALA 433 HB3 0.08 0.02 0.03 -0.04 1.41 1.49 2oroA1 SER 434 H 0.05 0.50 -0.14 -0.55 8.46 8.33 2oroA1 SER 434 HA 0.08 0.06 0.53 -0.75 4.49 4.40 2oroA1 SER 434 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2oroA1 SER 434 HB3 -0.05 0.04 0.16 -0.04 3.93 4.04 2oroA1 GLU 435 H -0.08 0.69 0.05 -0.55 8.60 8.71 2oroA1 GLU 435 HA -0.05 -0.01 0.45 -0.75 4.29 3.93 2oroA1 GLU 435 HB2 -0.15 0.22 0.18 -0.04 2.09 2.30 2oroA1 GLU 435 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 2oroA1 GLU 435 HG2 -0.04 0.00 0.00 -0.04 2.34 2.26 2oroA1 GLU 435 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.27 2oroA1 SER 436 H 0.10 0.72 -0.15 -0.55 8.46 8.59 2oroA1 SER 436 HA 0.13 0.03 0.42 -0.75 4.49 4.32 2oroA1 SER 436 HB2 0.39 -0.01 0.08 -0.04 3.95 4.37 2oroA1 SER 436 HB3 0.34 0.01 0.12 -0.04 3.93 4.35 2oroA1 PHE 437 H 0.23 0.51 -0.11 -0.55 8.34 8.41 2oroA1 PHE 437 HA 0.02 0.04 0.53 -0.75 4.62 4.46 2oroA1 PHE 437 HB2 0.02 0.06 0.15 -0.04 3.15 3.34 2oroA1 PHE 437 HB3 0.01 0.04 0.17 -0.04 3.06 3.24 2oroA1 PHE 437 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 2oroA1 PHE 437 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2oroA1 PHE 437 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2oroA1 MET 438 H 0.12 0.63 -0.16 -0.55 8.47 8.51 2oroA1 MET 438 HA -0.05 -0.01 0.45 -0.75 4.52 4.17 2oroA1 MET 438 HB2 0.04 0.05 0.14 -0.04 2.15 2.33 2oroA1 MET 438 HB3 0.00 0.14 0.19 -0.04 2.03 2.32 2oroA1 MET 438 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 2oroA1 MET 438 HG3 -0.04 -0.01 -0.19 -0.04 2.56 2.28 2oroA1 MET 438 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2oroA1 LYS 439 H -0.01 0.58 -0.04 -0.55 8.42 8.40 2oroA1 LYS 439 HA -0.06 -0.01 0.41 -0.75 4.32 3.89 2oroA1 LYS 439 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 2oroA1 LYS 439 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2oroA1 LYS 439 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.39 2oroA1 LYS 439 HG3 0.02 0.24 0.11 -0.04 1.46 1.78 2oroA1 LYS 439 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 2oroA1 LYS 439 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 2oroA1 LYS 439 HE2 0.06 0.00 -0.11 -0.04 2.99 2.90 2oroA1 LYS 439 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 2oroA1 HIS 440 H -0.06 0.56 -0.25 -0.55 8.41 8.11 2oroA1 HIS 440 HA -0.33 -0.05 0.36 -0.75 4.63 3.85 2oroA1 HIS 440 HB2 -0.31 0.00 0.18 -0.04 3.26 3.10 2oroA1 HIS 440 HB3 -0.52 0.19 0.30 -0.04 3.20 3.12 2oroA1 HIS 440 HD2 -0.74 0.02 0.06 -0.04 6.97 6.26 2oroA1 HIS 440 HE1 -2.52 0.02 -0.03 -0.04 7.75 5.17 2oroA1 MET 441 H -0.46 0.65 -0.05 -0.55 8.47 8.06 2oroA1 MET 441 HA -0.65 -0.00 0.35 -0.75 4.52 3.47 2oroA1 MET 441 HB2 -0.59 0.16 0.18 -0.04 2.15 1.85 2oroA1 MET 441 HB3 -0.26 -0.01 0.03 -0.04 2.03 1.75 2oroA1 MET 441 HG2 -0.16 -0.06 0.03 -0.04 2.63 2.40 2oroA1 MET 441 HG3 -0.20 -0.01 0.06 -0.04 2.56 2.36 2oroA1 MET 441 HE3 -0.21 -0.01 0.07 -0.04 2.10 1.91 2oroA1 GLN 442 H -0.26 0.58 -0.18 -0.55 8.47 8.07 2oroA1 GLN 442 HA -0.21 0.03 0.47 -0.75 4.36 3.90 2oroA1 GLN 442 HB2 -0.15 0.14 0.12 -0.04 2.15 2.22 2oroA1 GLN 442 HB3 -0.12 -0.10 -0.01 -0.04 2.02 1.75 2oroA1 GLN 442 HG2 -0.08 -0.07 0.01 -0.04 2.40 2.22 2oroA1 GLN 442 HG3 -0.11 0.17 0.04 -0.04 2.39 2.44 2oroA1 GLN 442 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2oroA1 GLN 442 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2oroA1 ASN 443 H -0.39 0.45 -0.36 -0.55 8.53 7.68 2oroA1 ASN 443 HA -0.74 -0.05 0.36 -0.75 4.76 3.57 2oroA1 ASN 443 HB2 -0.44 0.34 0.17 -0.04 2.88 2.91 2oroA1 ASN 443 HB3 -0.35 -0.10 0.01 -0.04 2.79 2.31 2oroA1 ASN 443 HD21 -0.05 -0.06 -0.16 -0.04 7.03 6.72 2oroA1 ASN 443 HD22 -0.16 -0.10 -0.19 -0.04 7.74 7.25 2oroA1 GLU 444 H -0.47 0.34 -0.48 -0.55 8.60 7.45 2oroA1 GLU 444 HA -0.25 -0.03 0.70 -0.75 4.29 3.96 2oroA1 GLU 444 HB2 -0.29 -0.07 0.12 -0.04 2.09 1.81 2oroA1 GLU 444 HB3 -0.26 0.20 0.25 -0.04 1.99 2.14 2oroA1 GLU 444 HG2 -0.09 0.12 -0.08 -0.04 2.34 2.24 2oroA1 GLU 444 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.16 2oroA1 TYR 445 H -0.18 0.18 0.02 -0.55 8.29 7.76 2oroA1 TYR 445 HA -0.05 0.18 0.23 -0.75 4.56 4.17 2oroA1 TYR 445 HB2 -0.02 -0.05 0.10 -0.04 3.06 3.05 2oroA1 TYR 445 HB3 -0.02 -0.06 0.07 -0.04 2.98 2.93 2oroA1 TYR 445 HD2 -0.03 -0.06 0.05 -0.04 7.15 7.08 2oroA1 TYR 445 HE2 -0.03 -0.06 0.03 -0.04 6.85 6.75 2oroA1 VAL 478 HA -0.09 -0.10 0.21 -0.75 4.13 3.39 2oroA1 VAL 478 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 2oroA1 VAL 478 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.82 2oroA1 VAL 478 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 2oroA1 LEU 479 H -0.25 0.05 0.08 -0.55 8.37 7.70 2oroA1 LEU 479 HA -0.05 0.11 0.68 -0.75 4.35 4.33 2oroA1 LEU 479 HB2 -0.48 -0.05 0.10 -0.04 1.64 1.18 2oroA1 LEU 479 HB3 0.03 0.11 0.01 -0.04 1.64 1.74 2oroA1 LEU 479 HG -0.11 -0.07 0.02 -0.04 1.64 1.44 2oroA1 LEU 479 HD13 0.04 0.02 0.08 -0.04 0.93 1.02 2oroA1 LEU 479 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2oroA1 SER 480 H 0.01 0.29 0.12 -0.55 8.46 8.33 2oroA1 SER 480 HA 0.05 -0.04 0.25 -0.75 4.49 4.00 2oroA1 SER 480 HB2 0.06 0.14 -0.33 -0.04 3.95 3.78 2oroA1 SER 480 HB3 0.09 0.01 -0.08 -0.04 3.93 3.91 2oroA1 PRO 481 HA -0.03 0.11 0.44 -0.51 4.44 4.45 2oroA1 PRO 481 HB2 -0.24 0.05 0.03 -0.04 2.28 2.07 2oroA1 PRO 481 HB3 -0.20 0.13 0.21 -0.04 2.02 2.12 2oroA1 PRO 481 HG2 -0.11 0.00 0.16 -0.04 2.03 2.03 2oroA1 PRO 481 HG3 -0.13 -0.12 0.12 -0.04 2.03 1.86 2oroA1 PRO 481 HD2 -0.10 0.08 0.21 -0.04 3.68 3.82 2oroA1 PRO 481 HD3 0.15 0.11 0.30 -0.04 3.65 4.16 2oroA1 PHE 482 H -0.09 0.47 0.32 -0.55 8.34 8.49 2oroA1 PHE 482 HA -0.33 0.18 0.73 -0.75 4.62 4.45 2oroA1 PHE 482 HB2 -0.20 0.13 -0.51 -0.04 3.15 2.53 2oroA1 PHE 482 HB3 -0.46 -0.08 -0.10 -0.04 3.06 2.38 2oroA1 PHE 482 HD2 -0.86 -0.01 -0.19 -0.04 7.28 6.18 2oroA1 PHE 482 HE2 -0.22 0.09 0.08 -0.04 7.38 7.29 2oroA1 PHE 482 HZ -0.10 -0.09 0.07 -0.04 7.32 7.16 2oroA1 TYR 483 H -0.90 0.25 0.09 -0.55 8.29 7.18 2oroA1 TYR 483 HA -0.14 0.27 1.00 -0.75 4.56 4.94 2oroA1 TYR 483 HB2 -0.47 -0.02 0.11 -0.04 3.06 2.64 2oroA1 TYR 483 HB3 -0.21 0.00 -0.07 -0.04 2.98 2.66 2oroA1 TYR 483 HD2 -0.23 0.06 -0.21 -0.04 7.15 6.73 2oroA1 TYR 483 HE2 -0.21 0.01 -0.21 -0.04 6.85 6.39 2oroA1 TYR 484 H 0.23 0.70 0.30 -0.55 8.29 8.96 2oroA1 TYR 484 HA 0.09 0.18 0.82 -0.75 4.56 4.90 2oroA1 TYR 484 HB2 0.07 -0.03 0.08 -0.04 3.06 3.14 2oroA1 TYR 484 HB3 0.09 0.06 0.04 -0.04 2.98 3.13 2oroA1 TYR 484 HD2 0.12 0.01 -0.33 -0.04 7.15 6.91 2oroA1 TYR 484 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 2oroA1 TYR 485 H 0.22 0.60 0.38 -0.55 8.29 8.94 2oroA1 TYR 485 HA 0.06 0.09 0.81 -0.75 4.56 4.76 2oroA1 TYR 485 HB2 0.08 0.00 0.01 -0.04 3.06 3.11 2oroA1 TYR 485 HB3 0.02 0.02 0.09 -0.04 2.98 3.07 2oroA1 TYR 485 HD2 0.05 0.03 0.05 -0.04 7.15 7.22 2oroA1 TYR 485 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.81 2oroA1 GLN 486 H 0.14 0.18 0.16 -0.55 8.47 8.40 2oroA1 GLN 486 HA 0.02 0.20 0.80 -0.75 4.36 4.63 2oroA1 GLN 486 HB2 -0.04 0.08 0.00 -0.04 2.15 2.15 2oroA1 GLN 486 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 2oroA1 GLN 486 HG2 0.03 0.12 -0.11 -0.04 2.40 2.40 2oroA1 GLN 486 HG3 0.05 -0.04 -0.23 -0.04 2.39 2.13 2oroA1 GLN 486 HE21 0.03 0.30 0.02 -0.04 6.97 7.28 2oroA1 GLN 486 HE22 0.02 0.31 -0.24 -0.04 7.69 7.74 2oroA1 ILE 487 H -0.09 0.18 0.05 -0.55 8.25 7.84 2oroA1 ILE 487 HA -0.15 0.07 0.78 -0.75 4.18 4.13 2oroA1 ILE 487 HB -0.15 0.01 0.05 -0.04 1.89 1.76 2oroA1 ILE 487 HG12 -0.08 0.01 -0.06 -0.04 1.49 1.32 2oroA1 ILE 487 HG13 -0.07 -0.04 -0.10 -0.04 1.21 0.96 2oroA1 ILE 487 HG23 -0.20 0.04 -0.15 -0.04 0.93 0.57 2oroA1 ILE 487 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.74 2oroA1 GLU 488 H -0.35 0.10 0.11 -0.55 8.60 7.91 2oroA1 GLU 488 HA -0.69 0.18 0.38 -0.75 4.29 3.41 2oroA1 GLU 488 HB2 -0.81 -0.04 0.14 -0.04 2.09 1.34 2oroA1 GLU 488 HB3 -2.44 -0.06 0.01 -0.04 1.99 -0.54 2oroA1 GLU 488 HG2 -0.61 0.04 0.05 -0.04 2.34 1.77 2oroA1 GLU 488 HG3 -0.37 0.06 0.09 -0.04 2.34 2.08 2oroA1 PRO 489 HA -0.51 0.10 0.23 -0.51 4.44 3.75 2oroA1 PRO 489 HB2 -1.34 -0.00 -0.06 -0.04 2.28 0.84 2oroA1 PRO 489 HB3 -0.52 0.11 0.04 -0.04 2.02 1.60 2oroA1 PRO 489 HG2 -1.65 -0.04 0.03 -0.04 2.03 0.34 2oroA1 PRO 489 HG3 -0.70 0.15 -0.03 -0.04 2.03 1.42 2oroA1 PRO 489 HD2 -0.87 0.07 0.20 -0.04 3.68 3.03 2oroA1 PRO 489 HD3 -0.50 0.26 0.18 -0.04 3.65 3.55 2oroA1 TRP 490 H -0.98 0.14 -0.23 -0.55 7.97 6.35 2oroA1 TRP 490 HA -0.32 0.14 0.59 -0.75 4.62 4.28 2oroA1 TRP 490 HB2 0.25 0.04 0.08 -0.04 3.23 3.56 2oroA1 TRP 490 HB3 -0.03 0.01 0.03 -0.04 3.23 3.20 2oroA1 TRP 490 HD1 0.06 0.04 -0.25 -0.04 7.22 7.03 2oroA1 TRP 490 HE1 0.04 -0.01 -0.09 -0.04 10.20 10.09 2oroA1 TRP 490 HE3 -0.15 -0.01 -0.01 -0.04 7.59 7.38 2oroA1 TRP 490 HZ2 0.05 -0.03 -0.04 -0.04 7.44 7.38 2oroA1 TRP 490 HZ3 0.13 0.35 0.07 -0.04 7.13 7.64 2oroA1 TRP 490 HH2 0.04 -0.00 0.01 -0.04 7.19 7.19 2oroA1 LYS 491 H -0.61 0.42 -0.28 -0.55 8.42 7.39 2oroA1 LYS 491 HA 0.03 0.14 0.71 -0.75 4.32 4.45 2oroA1 LYS 491 HB2 -0.31 0.18 0.02 -0.04 1.87 1.71 2oroA1 LYS 491 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.64 2oroA1 LYS 491 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2oroA1 LYS 491 HG3 -0.53 -0.10 -0.10 -0.04 1.46 0.69 2oroA1 LYS 491 HD2 -0.32 -0.00 0.02 -0.04 1.69 1.34 2oroA1 LYS 491 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.52 2oroA1 LYS 491 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2oroA1 LYS 491 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.81 2oroA1 THR 492 H -0.20 0.14 -0.25 -0.55 8.28 7.42 2oroA1 THR 492 HA -0.06 0.21 0.84 -0.75 4.39 4.63 2oroA1 THR 492 HB -0.08 -0.01 0.02 -0.04 4.32 4.20 2oroA1 THR 492 HG23 -0.14 -0.01 -0.18 -0.04 1.22 0.85 2oroA1 HIS 493 H -0.03 0.25 0.01 -0.55 8.41 8.09 2oroA1 HIS 493 HA -0.12 0.03 0.36 -0.75 4.63 4.14 2oroA1 HIS 493 HB2 -0.13 0.09 0.06 -0.04 3.26 3.23 2oroA1 HIS 493 HB3 -0.18 -0.05 0.07 -0.04 3.20 2.99 2oroA1 HIS 493 HD2 -2.37 -0.07 -0.26 -0.04 6.97 4.23 2oroA1 HIS 493 HE1 -0.17 0.16 -0.31 -0.04 7.75 7.38 2oroA1 ILE 494 H -0.47 0.18 0.14 -0.55 8.25 7.55 2oroA1 ILE 494 HA -0.10 0.12 0.80 -0.75 4.18 4.24 2oroA1 ILE 494 HB -0.21 -0.01 0.18 -0.04 1.89 1.81 2oroA1 ILE 494 HG12 -0.04 -0.01 -0.02 -0.04 1.49 1.37 2oroA1 ILE 494 HG13 -0.10 0.12 -0.06 -0.04 1.21 1.12 2oroA1 ILE 494 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 2oroA1 ILE 494 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.79 2oroA1 TRP 495 H 0.23 0.19 0.04 -0.55 7.97 7.88 2oroA1 TRP 495 HA 0.05 -0.00 0.27 -0.75 4.62 4.19 2oroA1 TRP 495 HB2 0.05 0.02 0.09 -0.04 3.23 3.35 2oroA1 TRP 495 HB3 0.08 -0.12 -0.10 -0.04 3.23 3.04 2oroA1 TRP 495 HD1 0.13 0.06 0.04 -0.04 7.22 7.41 2oroA1 TRP 495 HE1 0.32 0.08 0.01 -0.04 10.20 10.57 2oroA1 TRP 495 HE3 0.11 -0.09 -0.08 -0.04 7.59 7.49 2oroA1 TRP 495 HZ2 0.50 -0.01 -0.02 -0.04 7.44 7.86 2oroA1 TRP 495 HZ3 -0.07 0.06 -0.01 -0.04 7.13 7.08 2oroA1 TRP 495 HH2 -0.11 0.02 -0.04 -0.04 7.19 7.03 2oroA1 GLN 496 H 0.18 0.07 0.18 -0.55 8.47 8.35 2oroA1 GLN 496 HA 0.05 0.14 0.50 -0.75 4.36 4.30 2oroA1 GLN 496 HB2 0.10 -0.12 0.21 -0.04 2.15 2.29 2oroA1 GLN 496 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2oroA1 GLN 496 HG2 -0.00 0.07 0.09 -0.04 2.40 2.52 2oroA1 GLN 496 HG3 0.02 0.05 0.17 -0.04 2.39 2.60 2oroA1 GLN 496 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 2oroA1 GLN 496 HE22 -0.01 0.03 0.04 -0.04 7.69 7.72 2oroA1 ASN 497 H 0.20 0.07 -0.08 -0.55 8.53 8.18 2oroA1 ASN 497 HA 0.08 0.20 0.63 -0.75 4.76 4.92 2oroA1 ASN 497 HB2 0.05 0.06 -0.08 -0.04 2.88 2.87 2oroA1 ASN 497 HB3 0.07 -0.05 0.14 -0.04 2.79 2.91 2oroA1 ASN 497 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 2oroA1 ASN 497 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 2oroA1 GLU 498 H 0.12 0.19 -0.18 -0.55 8.60 8.18 2oroA1 GLU 498 HA -0.09 0.09 0.21 -0.75 4.29 3.75 2oroA1 GLU 498 HB2 -0.25 0.06 0.05 -0.04 2.09 1.91 2oroA1 GLU 498 HB3 -0.23 0.01 0.04 -0.04 1.99 1.77 2oroA1 GLU 498 HG2 0.01 0.02 -0.00 -0.04 2.34 2.32 2oroA1 GLU 498 HG3 -0.04 0.00 -0.05 -0.04 2.34 2.22