============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 23 0.900 73.500 -32.785 61.357 -99.200 -91.000 PHE 27 1.000 63.604 -28.128 63.300 -99.200 -91.000 TYR 31 0.840 58.143 -27.342 66.529 -99.200 -91.000 TYR 32 0.840 57.719 -31.071 69.701 -99.200 -91.000 PHE 35 1.000 55.632 -25.405 71.202 -99.200 -91.000 HIS 43 0.900 61.418 -33.286 72.295 -99.200 -91.000 TYR 60 0.840 63.366 -34.795 59.256 -99.200 -91.000 PHE 69 1.000 61.671 -23.156 66.176 -99.200 -91.000 TRP 75 1.040 65.276 -12.359 59.332 -99.200 -91.000 TRP6 75 1.020 63.106 -11.421 59.371 -99.200 -91.000 TRP 87 1.040 63.095 -13.240 66.164 -99.200 -91.000 TRP6 87 1.020 61.458 -14.866 66.670 -99.200 -91.000 PHE 93 1.000 53.125 -16.488 50.498 -99.200 -91.000 PHE 105 1.000 56.095 -16.638 35.885 -99.200 -91.000 HIS 107 0.900 54.206 -22.311 44.616 -99.200 -91.000 HIS 111 0.900 58.457 -14.204 48.298 -99.200 -91.000 TYR 114 0.840 52.282 -11.445 52.128 -99.200 -91.000 PHE 128 1.000 59.959 -22.405 44.920 -99.200 -91.000 HIS 136 0.900 66.192 -36.249 40.815 -99.200 -91.000 PHE 138 1.000 61.850 -28.496 42.660 -99.200 -91.000 TRP 141 1.040 70.084 -21.832 37.589 -99.200 -91.000 TRP6 141 1.020 71.547 -22.450 35.832 -99.200 -91.000 TYR 148 0.840 66.322 -1.758 37.482 -99.200 -91.000 TYR 151 0.840 71.836 -5.091 28.623 -99.200 -91.000 PHE 162 1.000 70.937 -14.231 36.162 -99.200 -91.000 TRP 171 1.040 65.638 -11.637 28.758 -99.200 -91.000 TRP6 171 1.020 67.184 -9.928 29.267 -99.200 -91.000 TYR 175 0.840 70.802 -4.849 23.218 -99.200 -91.000 PHE 178 1.000 66.994 2.875 35.349 -99.200 -91.000 PHE 195 1.000 59.352 -19.892 33.664 -99.200 -91.000 TRP 209 1.040 66.493 19.922 41.299 -99.200 -91.000 TRP6 209 1.020 65.886 20.587 43.484 -99.200 -91.000 TRP 215 1.040 67.393 0.195 43.011 -99.200 -91.000 TRP6 215 1.020 69.106 -0.116 41.415 -99.200 -91.000 TYR 216 0.840 65.812 -3.756 42.258 -99.200 -91.000 PHE 233 1.000 63.499 -27.291 53.177 -99.200 -91.000 PHE 238 1.000 66.384 -14.260 52.330 -99.200 -91.000 TRP 241 1.040 61.784 -2.870 55.703 -99.200 -91.000 TRP6 241 1.020 60.111 -4.138 56.784 -99.200 -91.000 TYR 242 0.840 65.741 -1.447 48.292 -99.200 -91.000 HIS 250 0.900 61.059 13.975 48.372 -99.200 -91.000 PHE 252 1.000 62.840 3.277 47.834 -99.200 -91.000 HIS 262 0.900 65.770 6.962 63.301 -99.200 -91.000 HIS 263 0.900 56.182 5.062 60.599 -99.200 -91.000 PHE 269 1.000 61.721 -4.384 69.358 -99.200 -91.000 HIS 272 0.900 60.100 -9.813 67.017 -99.200 -91.000 TYR 277 0.840 50.261 -13.943 71.089 -99.200 -91.000 PHE 282 1.000 74.186 -19.620 59.040 -99.200 -91.000 TYR 283 0.840 67.217 -18.180 55.835 -99.200 -91.000 TYR 284 0.840 74.919 -23.348 55.898 -99.200 -91.000 TYR 285 0.840 76.158 -15.711 51.610 -99.200 -91.000 TRP 290 1.040 76.904 -18.991 36.342 -99.200 -91.000 TRP6 290 1.020 75.480 -17.681 37.698 -99.200 -91.000 HIS 293 0.900 72.074 -27.754 34.991 -99.200 -91.000 TRP 295 1.040 74.383 -26.328 30.927 -99.200 -91.000 TRP6 295 1.020 72.492 -24.924 30.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ortA1 MET 114 HA 0.00 -0.09 0.19 -0.75 4.52 3.87 2ortA1 MET 114 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 2ortA1 MET 114 HB3 0.01 -0.02 -0.00 -0.04 2.03 1.98 2ortA1 MET 114 HG2 0.00 -0.01 0.03 -0.04 2.63 2.62 2ortA1 MET 114 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 2ortA1 MET 114 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2ortA1 ASN 115 H 0.00 0.06 -0.02 -0.55 8.53 8.03 2ortA1 ASN 115 HA 0.00 0.22 0.84 -0.75 4.76 5.07 2ortA1 ASN 115 HB2 -0.00 0.01 0.14 -0.04 2.88 3.00 2ortA1 ASN 115 HB3 0.00 0.01 -0.05 -0.04 2.79 2.71 2ortA1 ASN 115 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.98 2ortA1 ASN 115 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.71 2ortA1 PRO 116 HA 0.00 0.04 0.53 -0.51 4.44 4.50 2ortA1 PRO 116 HB2 0.01 0.03 -0.09 -0.04 2.28 2.20 2ortA1 PRO 116 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2ortA1 PRO 116 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2ortA1 PRO 116 HG3 0.01 0.00 0.00 -0.04 2.03 2.00 2ortA1 PRO 116 HD2 0.01 0.17 -0.11 -0.04 3.68 3.71 2ortA1 PRO 116 HD3 0.00 -0.07 -0.46 -0.04 3.65 3.08 2ortA1 LYS 117 H -0.01 0.11 0.16 -0.55 8.42 8.13 2ortA1 LYS 117 HA 0.00 0.18 0.89 -0.75 4.32 4.64 2ortA1 LYS 117 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 2ortA1 LYS 117 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 2ortA1 LYS 117 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.30 2ortA1 LYS 117 HG3 -0.04 0.11 -0.38 -0.04 1.46 1.11 2ortA1 LYS 117 HD2 -0.09 0.02 0.00 -0.04 1.69 1.58 2ortA1 LYS 117 HD3 -0.16 -0.00 0.04 -0.04 1.68 1.52 2ortA1 LYS 117 HE2 -0.55 -0.04 0.01 -0.04 2.99 2.37 2ortA1 LYS 117 HE3 -0.55 0.09 -0.04 -0.04 2.99 2.45 2ortA1 SER 118 H 0.03 0.13 0.13 -0.55 8.46 8.20 2ortA1 SER 118 HA 0.06 0.03 0.58 -0.75 4.49 4.40 2ortA1 SER 118 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 2ortA1 SER 118 HB3 0.04 0.09 0.16 -0.04 3.93 4.18 2ortA1 LEU 119 H 0.14 0.11 0.19 -0.55 8.37 8.26 2ortA1 LEU 119 HA 0.27 0.23 0.71 -0.75 4.35 4.80 2ortA1 LEU 119 HB2 0.27 -0.05 0.10 -0.04 1.64 1.92 2ortA1 LEU 119 HB3 0.43 -0.01 0.21 -0.04 1.64 2.24 2ortA1 LEU 119 HG 0.13 0.06 0.05 -0.04 1.64 1.84 2ortA1 LEU 119 HD13 0.19 -0.01 0.05 -0.04 0.93 1.11 2ortA1 LEU 119 HD23 0.19 0.03 -0.01 -0.04 0.89 1.06 2ortA1 THR 120 H 0.18 0.01 -0.25 -0.55 8.28 7.67 2ortA1 THR 120 HA 0.26 0.30 0.89 -0.75 4.39 5.09 2ortA1 THR 120 HB 0.06 -0.06 -0.03 -0.04 4.32 4.25 2ortA1 THR 120 HG23 0.03 0.00 -0.42 -0.04 1.22 0.79 2ortA1 ARG 121 H 0.06 0.70 0.18 -0.55 8.46 8.85 2ortA1 ARG 121 HA -0.18 0.08 0.81 -0.75 4.34 4.31 2ortA1 ARG 121 HB2 -0.85 0.00 -0.11 -0.04 1.90 0.91 2ortA1 ARG 121 HB3 -0.17 0.02 0.08 -0.04 1.80 1.69 2ortA1 ARG 121 HG2 -0.29 -0.06 -0.12 -0.04 1.67 1.16 2ortA1 ARG 121 HG3 -0.17 0.15 -0.24 -0.04 1.67 1.38 2ortA1 ARG 121 HD2 -0.20 -0.01 -0.08 -0.04 3.22 2.89 2ortA1 ARG 121 HD3 -0.23 -0.04 0.04 -0.04 3.22 2.95 2ortA1 GLY 122 H -0.09 0.10 0.03 -0.55 8.43 7.92 2ortA1 GLY 122 HA2 -0.06 0.01 0.35 -0.51 4.01 3.81 2ortA1 GLY 122 HA3 -0.06 0.03 0.30 -0.51 4.01 3.77 2ortA1 PRO 123 HA -0.05 0.07 0.57 -0.51 4.44 4.51 2ortA1 PRO 123 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 2ortA1 PRO 123 HB3 -0.05 0.09 0.12 -0.04 2.02 2.14 2ortA1 PRO 123 HG2 -0.08 0.04 0.03 -0.04 2.03 1.99 2ortA1 PRO 123 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 2ortA1 PRO 123 HD2 -0.06 0.08 0.17 -0.04 3.68 3.83 2ortA1 PRO 123 HD3 -0.08 0.04 0.18 -0.04 3.65 3.75 2ortA1 ARG 124 H -0.03 0.19 0.23 -0.55 8.46 8.29 2ortA1 ARG 124 HA -0.03 0.14 0.73 -0.75 4.34 4.43 2ortA1 ARG 124 HB2 -0.02 -0.05 -0.04 -0.04 1.90 1.74 2ortA1 ARG 124 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 2ortA1 ARG 124 HG2 -0.04 0.02 -0.05 -0.04 1.67 1.56 2ortA1 ARG 124 HG3 -0.05 0.01 -0.29 -0.04 1.67 1.30 2ortA1 ARG 124 HD2 -0.04 -0.03 -0.10 -0.04 3.22 3.01 2ortA1 ARG 124 HD3 -0.03 0.08 -0.06 -0.04 3.22 3.17 2ortA1 ASP 125 H -0.02 0.10 0.14 -0.55 8.40 8.08 2ortA1 ASP 125 HA -0.02 0.21 0.81 -0.75 4.63 4.88 2ortA1 ASP 125 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 2ortA1 ASP 125 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.64 2ortA1 LYS 126 H -0.01 0.08 0.13 -0.55 8.42 8.07 2ortA1 LYS 126 HA 0.01 0.10 0.65 -0.75 4.32 4.33 2ortA1 LYS 126 HB2 0.00 0.05 0.11 -0.04 1.87 2.00 2ortA1 LYS 126 HB3 0.00 0.02 -0.04 -0.04 1.79 1.74 2ortA1 LYS 126 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2ortA1 LYS 126 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2ortA1 LYS 126 HD2 -0.00 0.05 -0.13 -0.04 1.69 1.57 2ortA1 LYS 126 HD3 -0.01 -0.24 -0.09 -0.04 1.68 1.30 2ortA1 LYS 126 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2ortA1 LYS 126 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2ortA1 PRO 127 HA -0.00 0.23 0.51 -0.51 4.44 4.67 2ortA1 PRO 127 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 2ortA1 PRO 127 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 2ortA1 PRO 127 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2ortA1 PRO 127 HG3 0.01 -0.05 -0.00 -0.04 2.03 1.96 2ortA1 PRO 127 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2ortA1 PRO 127 HD3 0.02 0.10 0.24 -0.04 3.65 3.96 2ortA1 THR 128 H -0.01 0.15 0.18 -0.55 8.28 8.06 2ortA1 THR 128 HA 0.00 0.08 0.52 -0.75 4.39 4.24 2ortA1 THR 128 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 2ortA1 THR 128 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 2ortA1 PRO 129 HA 0.02 0.10 0.52 -0.51 4.44 4.57 2ortA1 PRO 129 HB2 0.02 -0.15 0.05 -0.04 2.28 2.15 2ortA1 PRO 129 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 2ortA1 PRO 129 HG2 0.03 -0.08 0.12 -0.04 2.03 2.06 2ortA1 PRO 129 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2ortA1 PRO 129 HD2 0.01 0.08 0.24 -0.04 3.68 3.98 2ortA1 PRO 129 HD3 0.01 0.25 0.23 -0.04 3.65 4.09 2ortA1 LEU 130 H 0.02 0.20 0.22 -0.55 8.37 8.27 2ortA1 LEU 130 HA 0.04 0.14 0.34 -0.75 4.35 4.12 2ortA1 LEU 130 HB2 0.02 -0.04 0.09 -0.04 1.64 1.65 2ortA1 LEU 130 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 2ortA1 LEU 130 HG 0.02 -0.04 0.15 -0.04 1.64 1.73 2ortA1 LEU 130 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2ortA1 LEU 130 HD23 0.03 0.01 0.05 -0.04 0.89 0.95 2ortA1 GLU 131 H 0.02 0.08 -0.21 -0.55 8.60 7.94 2ortA1 GLU 131 HA 0.00 0.08 0.38 -0.75 4.29 4.00 2ortA1 GLU 131 HB2 0.00 0.04 0.04 -0.04 2.09 2.14 2ortA1 GLU 131 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2ortA1 GLU 131 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 2ortA1 GLU 131 HG3 0.01 0.04 -0.07 -0.04 2.34 2.28 2ortA1 GLU 132 H 0.03 0.27 -0.48 -0.55 8.60 7.88 2ortA1 GLU 132 HA 0.03 0.11 0.70 -0.75 4.29 4.38 2ortA1 GLU 132 HB2 0.05 -0.09 0.05 -0.04 2.09 2.06 2ortA1 GLU 132 HB3 0.07 0.16 0.09 -0.04 1.99 2.26 2ortA1 GLU 132 HG2 0.23 -0.00 -0.14 -0.04 2.34 2.39 2ortA1 GLU 132 HG3 0.12 -0.02 0.03 -0.04 2.34 2.43 2ortA1 LEU 133 H 0.07 0.49 0.00 -0.55 8.37 8.39 2ortA1 LEU 133 HA 0.19 0.03 0.29 -0.75 4.35 4.11 2ortA1 LEU 133 HB2 0.08 0.07 -0.04 -0.04 1.64 1.71 2ortA1 LEU 133 HB3 0.08 -0.01 0.06 -0.04 1.64 1.73 2ortA1 LEU 133 HG 0.18 -0.08 -0.19 -0.04 1.64 1.50 2ortA1 LEU 133 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.01 2ortA1 LEU 133 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 2ortA1 LEU 134 H 0.04 0.61 -0.10 -0.55 8.37 8.37 2ortA1 LEU 134 HA -0.01 -0.02 0.19 -0.75 4.35 3.76 2ortA1 LEU 134 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 2ortA1 LEU 134 HB3 -0.00 0.08 0.06 -0.04 1.64 1.74 2ortA1 LEU 134 HG -0.02 -0.03 -0.18 -0.04 1.64 1.37 2ortA1 LEU 134 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 2ortA1 LEU 134 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2ortA1 PRO 135 HA -0.03 0.00 0.43 -0.51 4.44 4.33 2ortA1 PRO 135 HB2 -0.27 0.08 -0.02 -0.04 2.28 2.04 2ortA1 PRO 135 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 2ortA1 PRO 135 HG2 -0.08 0.17 0.09 -0.04 2.03 2.16 2ortA1 PRO 135 HG3 -0.05 -0.05 0.04 -0.04 2.03 1.94 2ortA1 PRO 135 HD2 -0.02 0.27 -0.64 -0.04 3.68 3.25 2ortA1 PRO 135 HD3 -0.01 0.05 -0.04 -0.04 3.65 3.60 2ortA1 HIS 136 H -0.03 0.39 -0.34 -0.55 8.41 7.89 2ortA1 HIS 136 HA 0.07 0.02 0.41 -0.75 4.63 4.38 2ortA1 HIS 136 HB2 0.07 0.26 -0.04 -0.04 3.26 3.50 2ortA1 HIS 136 HB3 0.08 -0.23 -0.37 -0.04 3.20 2.63 2ortA1 HIS 136 HD2 0.05 -0.04 -0.06 -0.04 6.97 6.87 2ortA1 HIS 136 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2ortA1 ALA 137 H 0.15 0.73 -0.02 -0.55 8.40 8.71 2ortA1 ALA 137 HA 0.26 -0.01 0.51 -0.75 4.34 4.35 2ortA1 ALA 137 HB3 -0.21 0.02 0.05 -0.04 1.41 1.24 2ortA1 ILE 138 H 0.04 0.69 -0.14 -0.55 8.25 8.29 2ortA1 ILE 138 HA 0.06 -0.05 0.31 -0.75 4.18 3.75 2ortA1 ILE 138 HB 0.02 0.15 0.14 -0.04 1.89 2.17 2ortA1 ILE 138 HG12 0.00 -0.08 0.03 -0.04 1.49 1.40 2ortA1 ILE 138 HG13 -0.01 0.21 0.06 -0.04 1.21 1.43 2ortA1 ILE 138 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2ortA1 ILE 138 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2ortA1 GLU 139 H 0.10 0.50 -0.26 -0.55 8.60 8.40 2ortA1 GLU 139 HA 0.09 -0.00 0.39 -0.75 4.29 4.01 2ortA1 GLU 139 HB2 0.07 0.12 0.14 -0.04 2.09 2.38 2ortA1 GLU 139 HB3 0.16 0.06 0.14 -0.04 1.99 2.31 2ortA1 GLU 139 HG2 0.12 -0.00 -0.09 -0.04 2.34 2.32 2ortA1 GLU 139 HG3 0.08 -0.05 0.06 -0.04 2.34 2.38 2ortA1 PHE 140 H 0.31 0.55 -0.11 -0.55 8.34 8.54 2ortA1 PHE 140 HA 0.13 0.07 0.46 -0.75 4.62 4.54 2ortA1 PHE 140 HB2 0.14 -0.12 0.12 -0.04 3.15 3.25 2ortA1 PHE 140 HB3 0.16 0.17 0.20 -0.04 3.06 3.54 2ortA1 PHE 140 HD2 0.18 0.06 -0.06 -0.04 7.28 7.42 2ortA1 PHE 140 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.41 2ortA1 PHE 140 HZ 0.07 0.14 -0.03 -0.04 7.32 7.47 2ortA1 ILE 141 H 0.17 0.66 -0.04 -0.55 8.25 8.49 2ortA1 ILE 141 HA -0.16 -0.06 0.38 -0.75 4.18 3.60 2ortA1 ILE 141 HB 0.13 0.17 0.12 -0.04 1.89 2.27 2ortA1 ILE 141 HG12 0.15 0.45 0.04 -0.04 1.49 2.09 2ortA1 ILE 141 HG13 0.08 -0.05 -0.09 -0.04 1.21 1.11 2ortA1 ILE 141 HG23 0.24 -0.04 -0.10 -0.04 0.93 0.99 2ortA1 ILE 141 HD13 0.17 -0.04 -0.04 -0.04 0.88 0.94 2ortA1 ASN 142 H 0.08 0.52 -0.33 -0.55 8.53 8.25 2ortA1 ASN 142 HA -0.13 -0.05 0.35 -0.75 4.76 4.18 2ortA1 ASN 142 HB2 0.16 -0.01 0.09 -0.04 2.88 3.08 2ortA1 ASN 142 HB3 0.08 0.24 0.17 -0.04 2.79 3.24 2ortA1 ASN 142 HD21 0.14 -0.01 -0.03 -0.04 7.03 7.10 2ortA1 ASN 142 HD22 0.40 -0.05 0.02 -0.04 7.74 8.07 2ortA1 GLN 143 H 0.01 0.50 -0.06 -0.55 8.47 8.38 2ortA1 GLN 143 HA 0.02 0.01 0.39 -0.75 4.36 4.02 2ortA1 GLN 143 HB2 0.12 0.05 0.14 -0.04 2.15 2.42 2ortA1 GLN 143 HB3 0.14 0.05 0.19 -0.04 2.02 2.35 2ortA1 GLN 143 HG2 0.37 -0.03 -0.20 -0.04 2.40 2.50 2ortA1 GLN 143 HG3 0.12 -0.03 -0.02 -0.04 2.39 2.42 2ortA1 GLN 143 HE21 0.00 0.19 0.12 -0.04 6.97 7.24 2ortA1 GLN 143 HE22 0.01 -0.06 -0.13 -0.04 7.69 7.47 2ortA1 TYR 144 H -0.30 0.73 -0.13 -0.55 8.29 8.04 2ortA1 TYR 144 HA -1.39 0.04 0.42 -0.75 4.56 2.88 2ortA1 TYR 144 HB2 -1.05 -0.01 0.06 -0.04 3.06 2.02 2ortA1 TYR 144 HB3 -0.69 0.10 0.19 -0.04 2.98 2.55 2ortA1 TYR 144 HD2 -1.18 0.05 -0.02 -0.04 7.15 5.96 2ortA1 TYR 144 HE2 -0.40 0.01 -0.13 -0.04 6.85 6.29 2ortA1 TYR 145 H -0.23 0.73 0.05 -0.55 8.29 8.28 2ortA1 TYR 145 HA -0.17 -0.01 0.36 -0.75 4.56 3.99 2ortA1 TYR 145 HB2 -0.82 0.15 0.11 -0.04 3.06 2.46 2ortA1 TYR 145 HB3 -0.30 -0.01 -0.00 -0.04 2.98 2.63 2ortA1 TYR 145 HD2 -0.16 0.13 0.03 -0.04 7.15 7.11 2ortA1 TYR 145 HE2 -0.00 -0.05 -0.05 -0.04 6.85 6.71 2ortA1 GLY 146 H -0.17 0.61 -0.39 -0.55 8.43 7.93 2ortA1 GLY 146 HA2 -0.01 0.03 0.54 -0.51 4.01 4.06 2ortA1 GLY 146 HA3 -0.05 0.08 0.32 -0.51 4.01 3.86 2ortA1 SER 147 H -0.43 0.55 -0.42 -0.55 8.46 7.61 2ortA1 SER 147 HA -0.19 0.05 0.49 -0.75 4.49 4.08 2ortA1 SER 147 HB2 -0.29 -0.07 0.18 -0.04 3.95 3.74 2ortA1 SER 147 HB3 -0.41 0.09 0.17 -0.04 3.93 3.75 2ortA1 PHE 148 H -0.12 0.35 -0.80 -0.55 8.34 7.22 2ortA1 PHE 148 HA -0.08 0.15 0.82 -0.75 4.62 4.75 2ortA1 PHE 148 HB2 -0.09 0.30 -0.00 -0.04 3.15 3.31 2ortA1 PHE 148 HB3 -0.06 -0.19 0.09 -0.04 3.06 2.85 2ortA1 PHE 148 HD2 -0.26 0.03 0.01 -0.04 7.28 7.01 2ortA1 PHE 148 HE2 -0.76 -0.05 -0.09 -0.04 7.38 6.44 2ortA1 PHE 148 HZ -0.32 -0.07 -0.07 -0.04 7.32 6.82 2ortA1 LYS 149 H -0.01 0.51 -0.16 -0.55 8.42 8.20 2ortA1 LYS 149 HA 0.02 0.11 0.40 -0.75 4.32 4.09 2ortA1 LYS 149 HB2 0.04 0.07 -0.40 -0.04 1.87 1.54 2ortA1 LYS 149 HB3 0.03 -0.13 0.23 -0.04 1.79 1.87 2ortA1 LYS 149 HG2 -0.00 0.11 -0.00 -0.04 1.46 1.52 2ortA1 LYS 149 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 2ortA1 LYS 149 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2ortA1 LYS 149 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2ortA1 LYS 149 HE2 0.01 0.05 0.02 -0.04 2.99 3.02 2ortA1 LYS 149 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2ortA1 GLU 150 H 0.04 0.12 0.32 -0.55 8.60 8.54 2ortA1 GLU 150 HA 0.03 0.15 0.60 -0.75 4.29 4.32 2ortA1 GLU 150 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2ortA1 GLU 150 HB3 0.02 -0.00 0.12 -0.04 1.99 2.09 2ortA1 GLU 150 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2ortA1 GLU 150 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 2ortA1 ALA 151 H 0.06 0.45 0.07 -0.55 8.40 8.43 2ortA1 ALA 151 HA 0.00 -0.01 0.57 -0.75 4.34 4.16 2ortA1 ALA 151 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2ortA1 LYS 152 H -0.03 0.08 0.21 -0.55 8.42 8.13 2ortA1 LYS 152 HA -0.06 -0.08 0.36 -0.75 4.32 3.78 2ortA1 LYS 152 HB2 -0.02 0.47 -0.23 -0.04 1.87 2.05 2ortA1 LYS 152 HB3 -0.02 -0.12 0.16 -0.04 1.79 1.77 2ortA1 LYS 152 HG2 -0.16 -0.06 0.01 -0.04 1.46 1.20 2ortA1 LYS 152 HG3 -0.21 -0.01 -0.23 -0.04 1.46 0.97 2ortA1 LYS 152 HD2 -1.37 0.13 -0.08 -0.04 1.69 0.33 2ortA1 LYS 152 HD3 -0.41 -0.06 -0.03 -0.04 1.68 1.14 2ortA1 LYS 152 HE2 -0.29 -0.05 -0.01 -0.04 2.99 2.59 2ortA1 LYS 152 HE3 -0.45 0.03 -0.02 -0.04 2.99 2.50 2ortA1 ILE 153 H -0.01 0.18 -0.06 -0.55 8.25 7.81 2ortA1 ILE 153 HA 0.01 0.19 0.35 -0.75 4.18 3.98 2ortA1 ILE 153 HB -0.03 -0.08 0.09 -0.04 1.89 1.83 2ortA1 ILE 153 HG12 0.01 0.08 0.00 -0.04 1.49 1.54 2ortA1 ILE 153 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 2ortA1 ILE 153 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.77 2ortA1 ILE 153 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 2ortA1 GLU 154 H -0.05 0.04 -0.22 -0.55 8.60 7.82 2ortA1 GLU 154 HA -0.08 0.13 0.39 -0.75 4.29 3.97 2ortA1 GLU 154 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 2ortA1 GLU 154 HB3 -0.05 0.05 -0.00 -0.04 1.99 1.95 2ortA1 GLU 154 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 2ortA1 GLU 154 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 2ortA1 GLU 155 H -0.09 0.07 -0.13 -0.55 8.60 7.90 2ortA1 GLU 155 HA -0.08 0.05 0.48 -0.75 4.29 4.00 2ortA1 GLU 155 HB2 -0.08 0.11 0.12 -0.04 2.09 2.20 2ortA1 GLU 155 HB3 0.03 0.03 -0.00 -0.04 1.99 2.01 2ortA1 GLU 155 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2ortA1 GLU 155 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2ortA1 HIS 156 H -0.29 0.48 -0.33 -0.55 8.41 7.73 2ortA1 HIS 156 HA -1.55 0.03 0.36 -0.75 4.63 2.72 2ortA1 HIS 156 HB2 -0.45 0.12 0.08 -0.04 3.26 2.97 2ortA1 HIS 156 HB3 -0.25 0.15 0.19 -0.04 3.20 3.24 2ortA1 HIS 156 HD2 -0.02 0.06 -0.07 -0.04 6.97 6.89 2ortA1 HIS 156 HE1 0.02 0.00 -0.14 -0.04 7.75 7.59 2ortA1 LEU 157 H -0.18 0.52 -0.00 -0.55 8.37 8.16 2ortA1 LEU 157 HA -0.18 0.04 0.43 -0.75 4.35 3.88 2ortA1 LEU 157 HB2 -0.11 0.05 0.16 -0.04 1.64 1.69 2ortA1 LEU 157 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 2ortA1 LEU 157 HG -0.23 0.13 0.12 -0.04 1.64 1.61 2ortA1 LEU 157 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 2ortA1 LEU 157 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.65 2ortA1 ALA 158 H -0.10 0.60 -0.21 -0.55 8.40 8.15 2ortA1 ALA 158 HA -0.04 -0.00 0.42 -0.75 4.34 3.97 2ortA1 ALA 158 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 2ortA1 ARG 159 H -0.07 0.68 -0.17 -0.55 8.46 8.34 2ortA1 ARG 159 HA 0.06 -0.03 0.50 -0.75 4.34 4.11 2ortA1 ARG 159 HB2 0.15 0.01 0.14 -0.04 1.90 2.16 2ortA1 ARG 159 HB3 0.07 0.18 0.18 -0.04 1.80 2.20 2ortA1 ARG 159 HG2 0.39 -0.01 0.00 -0.04 1.67 2.01 2ortA1 ARG 159 HG3 0.17 -0.01 -0.14 -0.04 1.67 1.65 2ortA1 ARG 159 HD2 0.11 -0.06 0.11 -0.04 3.22 3.34 2ortA1 ARG 159 HD3 0.17 -0.01 0.04 -0.04 3.22 3.38 2ortA1 LEU 160 H 0.01 0.57 -0.10 -0.55 8.37 8.30 2ortA1 LEU 160 HA 0.03 -0.00 0.39 -0.75 4.35 4.02 2ortA1 LEU 160 HB2 -0.04 0.16 0.22 -0.04 1.64 1.94 2ortA1 LEU 160 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 2ortA1 LEU 160 HG 0.16 0.15 -0.01 -0.04 1.64 1.90 2ortA1 LEU 160 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 2ortA1 LEU 160 HD23 0.10 -0.01 0.02 -0.04 0.89 0.97 2ortA1 GLU 161 H -0.02 0.53 -0.20 -0.55 8.60 8.36 2ortA1 GLU 161 HA -0.02 0.02 0.39 -0.75 4.29 3.93 2ortA1 GLU 161 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2ortA1 GLU 161 HB3 -0.02 0.13 0.16 -0.04 1.99 2.23 2ortA1 GLU 161 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 2ortA1 GLU 161 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.29 2ortA1 ALA 162 H 0.01 0.51 -0.08 -0.55 8.40 8.29 2ortA1 ALA 162 HA 0.01 0.02 0.48 -0.75 4.34 4.11 2ortA1 ALA 162 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2ortA1 VAL 163 H 0.01 0.67 -0.09 -0.55 8.24 8.27 2ortA1 VAL 163 HA 0.01 0.01 0.45 -0.75 4.13 3.84 2ortA1 VAL 163 HB -0.08 0.12 0.13 -0.04 2.12 2.24 2ortA1 VAL 163 HG13 -0.60 -0.02 -0.16 -0.04 0.97 0.15 2ortA1 VAL 163 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 2ortA1 THR 164 H -0.04 0.59 -0.11 -0.55 8.28 8.18 2ortA1 THR 164 HA -0.05 0.01 0.38 -0.75 4.39 3.97 2ortA1 THR 164 HB -0.02 0.10 0.15 -0.04 4.32 4.51 2ortA1 THR 164 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.05 2ortA1 LYS 165 H -0.00 0.49 -0.24 -0.55 8.42 8.11 2ortA1 LYS 165 HA 0.00 0.01 0.43 -0.75 4.32 4.00 2ortA1 LYS 165 HB2 0.01 0.11 0.17 -0.04 1.87 2.13 2ortA1 LYS 165 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 2ortA1 LYS 165 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2ortA1 LYS 165 HG3 -0.00 0.27 0.14 -0.04 1.46 1.82 2ortA1 LYS 165 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 2ortA1 LYS 165 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2ortA1 LYS 165 HE2 0.00 0.00 -0.39 -0.04 2.99 2.56 2ortA1 LYS 165 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2ortA1 GLU 166 H 0.02 0.52 -0.15 -0.55 8.60 8.45 2ortA1 GLU 166 HA 0.04 -0.02 0.45 -0.75 4.29 4.01 2ortA1 GLU 166 HB2 0.07 0.03 0.19 -0.04 2.09 2.33 2ortA1 GLU 166 HB3 0.09 0.11 0.26 -0.04 1.99 2.41 2ortA1 GLU 166 HG2 0.12 0.31 0.05 -0.04 2.34 2.78 2ortA1 GLU 166 HG3 0.07 -0.06 0.10 -0.04 2.34 2.40 2ortA1 ILE 167 H 0.02 0.56 -0.14 -0.55 8.25 8.14 2ortA1 ILE 167 HA 0.08 0.13 0.40 -0.75 4.18 4.04 2ortA1 ILE 167 HB -0.00 0.11 0.10 -0.04 1.89 2.05 2ortA1 ILE 167 HG12 0.16 -0.10 -0.33 -0.04 1.49 1.18 2ortA1 ILE 167 HG13 -0.03 0.23 -0.04 -0.04 1.21 1.32 2ortA1 ILE 167 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 2ortA1 ILE 167 HD13 -0.18 -0.03 -0.17 -0.04 0.88 0.46 2ortA1 GLU 168 H 0.01 0.52 -0.12 -0.55 8.60 8.47 2ortA1 GLU 168 HA 0.01 0.00 0.44 -0.75 4.29 4.00 2ortA1 GLU 168 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 2ortA1 GLU 168 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 2ortA1 GLU 168 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 2ortA1 GLU 168 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 2ortA1 THR 169 H 0.02 0.42 -0.29 -0.55 8.28 7.88 2ortA1 THR 169 HA 0.01 0.05 0.57 -0.75 4.39 4.26 2ortA1 THR 169 HB 0.03 0.07 0.20 -0.04 4.32 4.57 2ortA1 THR 169 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 2ortA1 THR 170 H 0.03 0.53 0.08 -0.55 8.28 8.38 2ortA1 THR 170 HA 0.02 0.16 0.80 -0.75 4.39 4.62 2ortA1 THR 170 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 2ortA1 THR 170 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 2ortA1 GLY 171 H 0.03 0.49 0.06 -0.55 8.43 8.46 2ortA1 GLY 171 HA2 0.03 0.03 0.41 -0.51 4.01 3.97 2ortA1 GLY 171 HA3 0.02 0.06 0.66 -0.51 4.01 4.24 2ortA1 THR 172 H 0.06 0.15 -0.25 -0.55 8.28 7.70 2ortA1 THR 172 HA 0.13 0.12 0.50 -0.75 4.39 4.39 2ortA1 THR 172 HB 0.02 0.12 -0.16 -0.04 4.32 4.26 2ortA1 THR 172 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 2ortA1 TYR 173 H 0.03 0.31 0.15 -0.55 8.29 8.23 2ortA1 TYR 173 HA 0.02 0.09 0.33 -0.75 4.56 4.25 2ortA1 TYR 173 HB2 0.04 -0.03 0.13 -0.04 3.06 3.16 2ortA1 TYR 173 HB3 0.04 0.12 -0.17 -0.04 2.98 2.92 2ortA1 TYR 173 HD2 0.05 0.01 -0.20 -0.04 7.15 6.97 2ortA1 TYR 173 HE2 0.10 0.05 -0.09 -0.04 6.85 6.87 2ortA1 GLN 174 H 0.12 0.16 0.11 -0.55 8.47 8.32 2ortA1 GLN 174 HA -0.12 0.18 0.92 -0.75 4.36 4.59 2ortA1 GLN 174 HB2 0.04 -0.04 0.05 -0.04 2.15 2.15 2ortA1 GLN 174 HB3 0.01 0.09 -0.01 -0.04 2.02 2.06 2ortA1 GLN 174 HG2 0.00 -0.05 -0.22 -0.04 2.40 2.09 2ortA1 GLN 174 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 2ortA1 GLN 174 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.90 2ortA1 GLN 174 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 2ortA1 LEU 175 H -0.04 0.16 0.09 -0.55 8.37 8.03 2ortA1 LEU 175 HA 0.12 0.07 0.59 -0.75 4.35 4.37 2ortA1 LEU 175 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 2ortA1 LEU 175 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 2ortA1 LEU 175 HG -0.09 0.01 -0.04 -0.04 1.64 1.48 2ortA1 LEU 175 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.73 2ortA1 LEU 175 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 2ortA1 THR 176 H 0.05 0.11 0.14 -0.55 8.28 8.02 2ortA1 THR 176 HA 0.03 0.19 0.62 -0.75 4.39 4.46 2ortA1 THR 176 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 2ortA1 THR 176 HG23 0.06 0.05 0.07 -0.04 1.22 1.36 2ortA1 LEU 177 H 0.01 0.19 0.15 -0.55 8.37 8.18 2ortA1 LEU 177 HA -0.02 0.14 0.37 -0.75 4.35 4.08 2ortA1 LEU 177 HB2 0.00 0.01 0.18 -0.04 1.64 1.79 2ortA1 LEU 177 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 2ortA1 LEU 177 HG -0.02 0.02 0.05 -0.04 1.64 1.64 2ortA1 LEU 177 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 2ortA1 LEU 177 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 2ortA1 ASP 178 H 0.02 0.07 -0.10 -0.55 8.40 7.85 2ortA1 ASP 178 HA 0.07 0.15 0.39 -0.75 4.63 4.49 2ortA1 ASP 178 HB2 0.09 -0.00 0.09 -0.04 2.71 2.84 2ortA1 ASP 178 HB3 0.12 -0.02 -0.00 -0.04 2.70 2.76 2ortA1 GLU 179 H -0.11 -0.03 -0.37 -0.55 8.60 7.55 2ortA1 GLU 179 HA -0.44 0.12 0.43 -0.75 4.29 3.65 2ortA1 GLU 179 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 2ortA1 GLU 179 HB3 0.16 0.07 -0.07 -0.04 1.99 2.11 2ortA1 GLU 179 HG2 -1.20 0.09 0.00 -0.04 2.34 1.19 2ortA1 GLU 179 HG3 -0.86 -0.06 -0.00 -0.04 2.34 1.38 2ortA1 LEU 180 H -0.01 0.45 -0.32 -0.55 8.37 7.95 2ortA1 LEU 180 HA -0.07 0.04 0.38 -0.75 4.35 3.95 2ortA1 LEU 180 HB2 -0.09 -0.00 -0.00 -0.04 1.64 1.51 2ortA1 LEU 180 HB3 -0.07 0.11 0.10 -0.04 1.64 1.74 2ortA1 LEU 180 HG -0.17 0.01 -0.29 -0.04 1.64 1.16 2ortA1 LEU 180 HD13 -0.43 -0.00 -0.04 -0.04 0.93 0.41 2ortA1 LEU 180 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.58 2ortA1 ILE 181 H 0.03 0.47 -0.14 -0.55 8.25 8.06 2ortA1 ILE 181 HA -0.00 0.03 0.30 -0.75 4.18 3.75 2ortA1 ILE 181 HB 0.10 0.03 0.18 -0.04 1.89 2.15 2ortA1 ILE 181 HG12 -0.04 -0.02 0.02 -0.04 1.49 1.41 2ortA1 ILE 181 HG13 -0.01 0.17 0.07 -0.04 1.21 1.39 2ortA1 ILE 181 HG23 0.09 0.02 -0.10 -0.04 0.93 0.89 2ortA1 ILE 181 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2ortA1 PHE 182 H 0.27 0.52 -0.12 -0.55 8.34 8.46 2ortA1 PHE 182 HA 0.10 0.04 0.39 -0.75 4.62 4.40 2ortA1 PHE 182 HB2 0.20 0.01 0.12 -0.04 3.15 3.44 2ortA1 PHE 182 HB3 0.14 0.07 0.14 -0.04 3.06 3.38 2ortA1 PHE 182 HD2 0.17 0.00 -0.04 -0.04 7.28 7.37 2ortA1 PHE 182 HE2 -0.05 -0.00 -0.09 -0.04 7.38 7.20 2ortA1 PHE 182 HZ -0.09 0.08 -0.17 -0.04 7.32 7.11 2ortA1 ALA 183 H 0.18 0.45 -0.34 -0.55 8.40 8.14 2ortA1 ALA 183 HA -0.13 0.00 0.34 -0.75 4.34 3.80 2ortA1 ALA 183 HB3 -0.14 0.01 0.06 -0.04 1.41 1.30 2ortA1 THR 184 H -0.07 0.60 -0.11 -0.55 8.28 8.16 2ortA1 THR 184 HA -0.10 -0.02 0.27 -0.75 4.39 3.79 2ortA1 THR 184 HB 0.02 -0.03 -0.06 -0.04 4.32 4.21 2ortA1 THR 184 HG23 -0.11 0.04 -0.05 -0.04 1.22 1.05 2ortA1 LYS 185 H -0.01 0.45 -0.28 -0.55 8.42 8.02 2ortA1 LYS 185 HA 0.30 0.08 0.49 -0.75 4.32 4.44 2ortA1 LYS 185 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2ortA1 LYS 185 HB3 0.37 -0.02 -0.04 -0.04 1.79 2.06 2ortA1 LYS 185 HG2 0.40 0.19 0.04 -0.04 1.46 2.05 2ortA1 LYS 185 HG3 0.19 -0.03 -0.02 -0.04 1.46 1.56 2ortA1 LYS 185 HD2 0.26 -0.08 -0.10 -0.04 1.69 1.73 2ortA1 LYS 185 HD3 0.45 -0.02 0.01 -0.04 1.68 2.08 2ortA1 LYS 185 HE2 0.18 0.09 0.06 -0.04 2.99 3.28 2ortA1 LYS 185 HE3 0.13 -0.10 -0.01 -0.04 2.99 2.97 2ortA1 MET 186 H -0.38 0.59 -0.02 -0.55 8.47 8.11 2ortA1 MET 186 HA -0.55 0.03 0.54 -0.75 4.52 3.78 2ortA1 MET 186 HB2 -0.46 0.03 0.15 -0.04 2.15 1.84 2ortA1 MET 186 HB3 -0.37 0.01 0.03 -0.04 2.03 1.65 2ortA1 MET 186 HG2 -1.30 0.17 0.07 -0.04 2.63 1.52 2ortA1 MET 186 HG3 -1.32 -0.06 -0.03 -0.04 2.56 1.10 2ortA1 MET 186 HE3 -1.04 -0.02 -0.11 -0.04 2.10 0.88 2ortA1 ALA 187 H -0.26 0.66 -0.18 -0.55 8.40 8.08 2ortA1 ALA 187 HA -0.29 0.25 0.10 -0.75 4.34 3.64 2ortA1 ALA 187 HB3 -0.90 -0.02 -0.15 -0.04 1.41 0.30 2ortA1 TRP 188 H 0.14 0.36 -0.45 -0.55 7.97 7.47 2ortA1 TRP 188 HA -0.05 -0.05 0.36 -0.75 4.62 4.13 2ortA1 TRP 188 HB2 -0.03 0.08 0.08 -0.04 3.23 3.32 2ortA1 TRP 188 HB3 -0.03 0.19 0.15 -0.04 3.23 3.51 2ortA1 TRP 188 HD1 -0.17 -0.03 0.05 -0.04 7.22 7.03 2ortA1 TRP 188 HE1 -0.17 -0.21 -0.23 -0.04 10.20 9.55 2ortA1 TRP 188 HE3 0.05 0.12 -0.06 -0.04 7.59 7.65 2ortA1 TRP 188 HZ2 -0.26 -0.19 -0.22 -0.04 7.44 6.73 2ortA1 TRP 188 HZ3 -0.02 0.11 -0.43 -0.04 7.13 6.75 2ortA1 TRP 188 HH2 -0.19 0.03 -0.06 -0.04 7.19 6.93 2ortA1 ARG 189 H -0.14 0.63 -0.01 -0.55 8.46 8.38 2ortA1 ARG 189 HA -0.32 0.03 0.45 -0.75 4.34 3.75 2ortA1 ARG 189 HB2 -0.94 0.04 0.17 -0.04 1.90 1.13 2ortA1 ARG 189 HB3 -0.49 0.10 0.16 -0.04 1.80 1.52 2ortA1 ARG 189 HG2 -0.34 -0.02 -0.08 -0.04 1.67 1.19 2ortA1 ARG 189 HG3 -0.45 0.01 0.08 -0.04 1.67 1.26 2ortA1 ARG 189 HD2 -1.68 -0.02 0.01 -0.04 3.22 1.49 2ortA1 ARG 189 HD3 -0.91 -0.01 0.02 -0.04 3.22 2.28 2ortA1 ASN 190 H -0.15 0.44 -0.57 -0.55 8.53 7.71 2ortA1 ASN 190 HA -0.06 0.03 0.48 -0.75 4.76 4.45 2ortA1 ASN 190 HB2 -0.09 0.12 0.13 -0.04 2.88 3.00 2ortA1 ASN 190 HB3 0.14 -0.16 0.15 -0.04 2.79 2.88 2ortA1 ASN 190 HD21 -0.06 -0.09 -0.20 -0.04 7.03 6.64 2ortA1 ASN 190 HD22 -0.01 0.54 -0.15 -0.04 7.74 8.08 2ortA1 ALA 191 H -0.03 0.56 -0.44 -0.55 8.40 7.94 2ortA1 ALA 191 HA -0.19 0.09 0.76 -0.75 4.34 4.24 2ortA1 ALA 191 HB3 0.01 -0.01 0.16 -0.04 1.41 1.52 2ortA1 PRO 192 HA 0.02 0.12 0.24 -0.51 4.44 4.30 2ortA1 PRO 192 HB2 0.06 -0.06 0.06 -0.04 2.28 2.31 2ortA1 PRO 192 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 2ortA1 PRO 192 HG2 0.16 -0.02 0.13 -0.04 2.03 2.26 2ortA1 PRO 192 HG3 0.12 0.12 0.13 -0.04 2.03 2.36 2ortA1 PRO 192 HD2 -0.00 -0.04 0.26 -0.04 3.68 3.86 2ortA1 PRO 192 HD3 0.00 0.56 0.57 -0.04 3.65 4.74 2ortA1 ARG 193 H 0.03 0.09 -0.14 -0.55 8.46 7.88 2ortA1 ARG 193 HA 0.03 0.18 0.59 -0.75 4.34 4.39 2ortA1 ARG 193 HB2 0.06 -0.00 0.02 -0.04 1.90 1.94 2ortA1 ARG 193 HB3 0.05 -0.04 0.09 -0.04 1.80 1.86 2ortA1 ARG 193 HG2 0.05 0.04 -0.05 -0.04 1.67 1.66 2ortA1 ARG 193 HG3 0.07 0.00 -0.01 -0.04 1.67 1.70 2ortA1 ARG 193 HD2 0.07 -0.02 0.01 -0.04 3.22 3.23 2ortA1 ARG 193 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2ortA1 CYS 194 H 0.03 0.36 -0.35 -0.55 8.50 8.00 2ortA1 CYS 194 HA 0.06 -0.00 0.51 -0.75 4.58 4.39 2ortA1 CYS 194 HB2 0.08 -0.02 0.05 -0.04 2.97 3.04 2ortA1 CYS 194 HB3 0.15 0.23 0.15 -0.04 2.97 3.46 2ortA1 ILE 195 H 0.04 0.17 0.26 -0.55 8.25 8.17 2ortA1 ILE 195 HA 0.00 0.16 0.48 -0.75 4.18 4.06 2ortA1 ILE 195 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 2ortA1 ILE 195 HG12 0.02 -0.03 0.07 -0.04 1.49 1.51 2ortA1 ILE 195 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 2ortA1 ILE 195 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2ortA1 ILE 195 HD13 0.02 0.00 0.08 -0.04 0.88 0.94 2ortA1 GLY 196 H 0.08 0.06 -0.15 -0.55 8.43 7.88 2ortA1 GLY 196 HA2 -0.02 0.07 0.30 -0.51 4.01 3.86 2ortA1 GLY 196 HA3 0.15 0.05 0.25 -0.51 4.01 3.94 2ortA1 ARG 197 H -0.07 0.33 -0.68 -0.55 8.46 7.49 2ortA1 ARG 197 HA -1.82 0.03 0.02 -0.75 4.34 1.82 2ortA1 ARG 197 HB2 -0.50 0.02 -0.11 -0.04 1.90 1.27 2ortA1 ARG 197 HB3 -0.20 -0.05 0.01 -0.04 1.80 1.52 2ortA1 ARG 197 HG2 -0.09 0.35 0.04 -0.04 1.67 1.93 2ortA1 ARG 197 HG3 -0.15 -0.11 -0.33 -0.04 1.67 1.03 2ortA1 ARG 197 HD2 -0.13 0.19 0.08 -0.04 3.22 3.31 2ortA1 ARG 197 HD3 -0.04 0.28 0.05 -0.04 3.22 3.46 2ortA1 ILE 198 H -0.19 0.26 -0.46 -0.55 8.25 7.30 2ortA1 ILE 198 HA -0.07 0.07 0.51 -0.75 4.18 3.94 2ortA1 ILE 198 HB -0.06 -0.00 0.03 -0.04 1.89 1.82 2ortA1 ILE 198 HG12 -0.06 0.18 0.09 -0.04 1.49 1.65 2ortA1 ILE 198 HG13 -0.05 -0.07 0.05 -0.04 1.21 1.11 2ortA1 ILE 198 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.92 2ortA1 ILE 198 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 2ortA1 GLN 199 H -0.39 0.43 -0.23 -0.55 8.47 7.73 2ortA1 GLN 199 HA -1.37 0.18 0.88 -0.75 4.36 3.29 2ortA1 GLN 199 HB2 -0.14 -0.03 0.16 -0.04 2.15 2.09 2ortA1 GLN 199 HB3 -0.11 -0.03 -0.12 -0.04 2.02 1.73 2ortA1 GLN 199 HG2 0.08 -0.08 -0.03 -0.04 2.40 2.33 2ortA1 GLN 199 HG3 -0.18 0.23 0.11 -0.04 2.39 2.52 2ortA1 GLN 199 HE21 0.16 -0.03 0.03 -0.04 6.97 7.09 2ortA1 GLN 199 HE22 0.02 0.18 0.09 -0.04 7.69 7.94 2ortA1 TRP 200 H -0.95 0.39 -0.43 -0.55 7.97 6.44 2ortA1 TRP 200 HA -1.82 0.05 0.08 -0.75 4.62 2.18 2ortA1 TRP 200 HB2 -0.36 0.00 0.09 -0.04 3.23 2.92 2ortA1 TRP 200 HB3 -0.88 0.19 0.07 -0.04 3.23 2.57 2ortA1 TRP 200 HD1 -0.35 0.27 0.10 -0.04 7.22 7.20 2ortA1 TRP 200 HE1 -0.01 -0.03 0.02 -0.04 10.20 10.14 2ortA1 TRP 200 HE3 -0.01 -0.03 -0.47 -0.04 7.59 7.04 2ortA1 TRP 200 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.37 2ortA1 TRP 200 HZ3 0.01 -0.04 -0.06 -0.04 7.13 7.00 2ortA1 TRP 200 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 2ortA1 SER 201 H -0.52 0.07 -0.43 -0.55 8.46 7.03 2ortA1 SER 201 HA 0.04 0.11 0.61 -0.75 4.49 4.50 2ortA1 SER 201 HB2 -0.34 -0.02 0.14 -0.04 3.95 3.69 2ortA1 SER 201 HB3 -1.19 0.01 0.08 -0.04 3.93 2.79 2ortA1 ASN 202 H -0.01 0.41 -0.20 -0.55 8.53 8.19 2ortA1 ASN 202 HA 0.10 0.06 0.61 -0.75 4.76 4.77 2ortA1 ASN 202 HB2 0.19 0.14 0.24 -0.04 2.88 3.41 2ortA1 ASN 202 HB3 0.20 -0.06 0.13 -0.04 2.79 3.02 2ortA1 ASN 202 HD21 0.06 0.20 0.18 -0.04 7.03 7.42 2ortA1 ASN 202 HD22 0.14 -0.04 0.11 -0.04 7.74 7.90 2ortA1 LEU 203 H 0.15 0.46 -0.07 -0.55 8.37 8.36 2ortA1 LEU 203 HA 0.10 0.15 0.61 -0.75 4.35 4.46 2ortA1 LEU 203 HB2 0.42 0.09 -0.33 -0.04 1.64 1.77 2ortA1 LEU 203 HB3 0.22 -0.00 -0.10 -0.04 1.64 1.72 2ortA1 LEU 203 HG -0.02 -0.06 -0.50 -0.04 1.64 1.02 2ortA1 LEU 203 HD13 -0.26 0.00 -0.29 -0.04 0.93 0.34 2ortA1 LEU 203 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 2ortA1 GLN 204 H 0.02 0.62 0.19 -0.55 8.47 8.76 2ortA1 GLN 204 HA -0.16 0.09 0.86 -0.75 4.36 4.40 2ortA1 GLN 204 HB2 -0.00 0.03 0.05 -0.04 2.15 2.18 2ortA1 GLN 204 HB3 -0.17 0.04 0.13 -0.04 2.02 1.98 2ortA1 GLN 204 HG2 -1.16 -0.01 -0.08 -0.04 2.40 1.11 2ortA1 GLN 204 HG3 -1.21 -0.02 -0.28 -0.04 2.39 0.83 2ortA1 GLN 204 HE21 -0.11 -0.03 0.02 -0.04 6.97 6.81 2ortA1 GLN 204 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.61 2ortA1 VAL 205 H -0.29 0.17 0.16 -0.55 8.24 7.73 2ortA1 VAL 205 HA -0.22 0.29 1.02 -0.75 4.13 4.47 2ortA1 VAL 205 HB -0.15 -0.06 0.09 -0.04 2.12 1.95 2ortA1 VAL 205 HG13 -0.13 -0.03 -0.27 -0.04 0.97 0.50 2ortA1 VAL 205 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.72 2ortA1 PHE 206 H -0.10 0.78 0.37 -0.55 8.34 8.84 2ortA1 PHE 206 HA -0.15 0.12 0.94 -0.75 4.62 4.78 2ortA1 PHE 206 HB2 -0.17 0.01 0.16 -0.04 3.15 3.11 2ortA1 PHE 206 HB3 -0.13 -0.03 -0.05 -0.04 3.06 2.81 2ortA1 PHE 206 HD2 -0.23 0.01 -0.10 -0.04 7.28 6.92 2ortA1 PHE 206 HE2 -0.36 0.02 -0.11 -0.04 7.38 6.88 2ortA1 PHE 206 HZ -0.84 0.02 -0.10 -0.04 7.32 6.35 2ortA1 ASP 207 H -0.02 0.20 0.09 -0.55 8.40 8.12 2ortA1 ASP 207 HA -0.15 0.15 0.72 -0.75 4.63 4.61 2ortA1 ASP 207 HB2 -0.08 0.04 0.04 -0.04 2.71 2.67 2ortA1 ASP 207 HB3 -0.05 0.01 0.21 -0.04 2.70 2.84 2ortA1 ALA 208 H -0.33 0.63 0.23 -0.55 8.40 8.39 2ortA1 ALA 208 HA -0.32 0.13 0.85 -0.75 4.34 4.25 2ortA1 ALA 208 HB3 -1.09 0.01 -0.07 -0.04 1.41 0.21 2ortA1 ARG 209 H -0.12 0.10 -0.22 -0.55 8.46 7.67 2ortA1 ARG 209 HA -0.09 0.10 0.16 -0.75 4.34 3.76 2ortA1 ARG 209 HB2 -0.03 -0.04 -0.01 -0.04 1.90 1.77 2ortA1 ARG 209 HB3 0.00 -0.00 0.05 -0.04 1.80 1.81 2ortA1 ARG 209 HG2 0.13 0.15 -0.19 -0.04 1.67 1.72 2ortA1 ARG 209 HG3 -0.08 0.02 -0.07 -0.04 1.67 1.50 2ortA1 ARG 209 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.23 2ortA1 ARG 209 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2ortA1 ASN 210 H -0.05 0.04 -0.51 -0.55 8.53 7.46 2ortA1 ASN 210 HA -0.00 0.22 0.74 -0.75 4.76 4.96 2ortA1 ASN 210 HB2 0.03 0.01 0.11 -0.04 2.88 2.98 2ortA1 ASN 210 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 2ortA1 ASN 210 HD21 0.06 0.00 -0.04 -0.04 7.03 7.01 2ortA1 ASN 210 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 2ortA1 CYS 211 H -0.06 0.39 -0.32 -0.55 8.50 7.96 2ortA1 CYS 211 HA 0.15 -0.06 0.42 -0.75 4.58 4.34 2ortA1 CYS 211 HB2 0.04 0.16 0.16 -0.04 2.97 3.28 2ortA1 CYS 211 HB3 -0.04 0.05 0.07 -0.04 2.97 3.01 2ortA1 SER 212 H 0.18 -0.13 0.23 -0.55 8.46 8.20 2ortA1 SER 212 HA 0.42 0.28 0.89 -0.75 4.49 5.33 2ortA1 SER 212 HB2 0.13 0.00 0.07 -0.04 3.95 4.11 2ortA1 SER 212 HB3 0.13 0.14 -0.12 -0.04 3.93 4.04 2ortA1 THR 213 H 0.18 -0.05 0.22 -0.55 8.28 8.07 2ortA1 THR 213 HA 0.08 0.41 1.11 -0.75 4.39 5.23 2ortA1 THR 213 HB 0.07 -0.03 0.16 -0.04 4.32 4.48 2ortA1 THR 213 HG23 0.07 0.05 -0.10 -0.04 1.22 1.20 2ortA1 ALA 214 H 0.06 0.28 0.15 -0.55 8.40 8.34 2ortA1 ALA 214 HA 0.02 0.12 0.39 -0.75 4.34 4.12 2ortA1 ALA 214 HB3 0.16 0.05 0.05 -0.04 1.41 1.63 2ortA1 GLN 215 H 0.11 0.11 -0.07 -0.55 8.47 8.07 2ortA1 GLN 215 HA -0.09 0.15 0.43 -0.75 4.36 4.09 2ortA1 GLN 215 HB2 0.08 -0.06 0.04 -0.04 2.15 2.17 2ortA1 GLN 215 HB3 0.07 0.07 -0.02 -0.04 2.02 2.10 2ortA1 GLN 215 HG2 0.19 -0.05 0.05 -0.04 2.40 2.55 2ortA1 GLN 215 HG3 0.09 0.04 0.03 -0.04 2.39 2.51 2ortA1 GLN 215 HE21 0.10 0.05 0.00 -0.04 6.97 7.08 2ortA1 GLN 215 HE22 0.11 0.01 -0.00 -0.04 7.69 7.77 2ortA1 GLU 216 H 0.08 0.02 -0.34 -0.55 8.60 7.81 2ortA1 GLU 216 HA 0.03 0.10 0.48 -0.75 4.29 4.15 2ortA1 GLU 216 HB2 0.16 0.02 0.19 -0.04 2.09 2.43 2ortA1 GLU 216 HB3 0.18 0.06 0.04 -0.04 1.99 2.23 2ortA1 GLU 216 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 2ortA1 GLU 216 HG3 0.08 -0.06 0.04 -0.04 2.34 2.35 2ortA1 MET 217 H 0.11 0.50 -0.07 -0.55 8.47 8.46 2ortA1 MET 217 HA 0.36 0.03 0.37 -0.75 4.52 4.53 2ortA1 MET 217 HB2 -0.08 0.12 0.13 -0.04 2.15 2.28 2ortA1 MET 217 HB3 -0.22 0.01 -0.09 -0.04 2.03 1.69 2ortA1 MET 217 HG2 -0.57 0.01 -0.04 -0.04 2.63 1.99 2ortA1 MET 217 HG3 0.10 0.07 -0.09 -0.04 2.56 2.60 2ortA1 MET 217 HE3 -0.45 0.03 -0.15 -0.04 2.10 1.49 2ortA1 PHE 218 H -0.09 0.49 -0.36 -0.55 8.34 7.82 2ortA1 PHE 218 HA -0.25 0.02 0.31 -0.75 4.62 3.94 2ortA1 PHE 218 HB2 -1.31 0.01 0.06 -0.04 3.15 1.87 2ortA1 PHE 218 HB3 -0.52 0.17 0.17 -0.04 3.06 2.84 2ortA1 PHE 218 HD2 -0.19 0.01 -0.07 -0.04 7.28 6.99 2ortA1 PHE 218 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2ortA1 PHE 218 HZ 0.03 0.03 0.04 -0.04 7.32 7.37 2ortA1 GLN 219 H -0.00 0.40 -0.16 -0.55 8.47 8.17 2ortA1 GLN 219 HA -0.28 0.02 0.45 -0.75 4.36 3.80 2ortA1 GLN 219 HB2 -0.14 0.10 0.17 -0.04 2.15 2.23 2ortA1 GLN 219 HB3 -0.17 -0.04 0.02 -0.04 2.02 1.80 2ortA1 GLN 219 HG2 0.08 0.17 0.08 -0.04 2.40 2.70 2ortA1 GLN 219 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 2ortA1 GLN 219 HE21 0.23 0.00 -0.02 -0.04 6.97 7.14 2ortA1 GLN 219 HE22 0.28 0.01 -0.02 -0.04 7.69 7.93 2ortA1 HIS 220 H 0.00 0.54 -0.17 -0.55 8.41 8.24 2ortA1 HIS 220 HA -0.12 0.00 0.43 -0.75 4.63 4.19 2ortA1 HIS 220 HB2 0.25 0.15 0.14 -0.04 3.26 3.76 2ortA1 HIS 220 HB3 -0.08 -0.03 -0.07 -0.04 3.20 2.98 2ortA1 HIS 220 HD2 0.20 -0.03 -0.27 -0.04 6.97 6.82 2ortA1 HIS 220 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 2ortA1 ILE 221 H 0.01 0.55 -0.18 -0.55 8.25 8.08 2ortA1 ILE 221 HA -0.01 0.02 0.36 -0.75 4.18 3.79 2ortA1 ILE 221 HB -0.15 0.09 0.11 -0.04 1.89 1.90 2ortA1 ILE 221 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.46 2ortA1 ILE 221 HG13 0.25 0.07 0.00 -0.04 1.21 1.48 2ortA1 ILE 221 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2ortA1 ILE 221 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 2ortA1 CYS 222 H -0.39 0.61 -0.09 -0.55 8.50 8.08 2ortA1 CYS 222 HA -0.23 0.01 0.47 -0.75 4.58 4.08 2ortA1 CYS 222 HB2 -0.34 0.11 0.19 -0.04 2.97 2.89 2ortA1 CYS 222 HB3 -0.22 -0.05 -0.00 -0.04 2.97 2.66 2ortA1 ARG 223 H -0.19 0.56 -0.20 -0.55 8.46 8.07 2ortA1 ARG 223 HA -0.14 -0.02 0.36 -0.75 4.34 3.78 2ortA1 ARG 223 HB2 -0.20 0.03 0.12 -0.04 1.90 1.81 2ortA1 ARG 223 HB3 -0.28 0.19 0.16 -0.04 1.80 1.83 2ortA1 ARG 223 HG2 -0.59 -0.00 -0.16 -0.04 1.67 0.87 2ortA1 ARG 223 HG3 -0.19 -0.04 0.01 -0.04 1.67 1.41 2ortA1 ARG 223 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.96 2ortA1 ARG 223 HD3 -0.40 -0.01 -0.05 -0.04 3.22 2.72 2ortA1 HIS 224 H -0.12 0.54 -0.19 -0.55 8.41 8.10 2ortA1 HIS 224 HA -0.27 -0.01 0.32 -0.75 4.63 3.92 2ortA1 HIS 224 HB2 -0.18 0.02 0.02 -0.04 3.26 3.08 2ortA1 HIS 224 HB3 -0.10 0.10 0.11 -0.04 3.20 3.27 2ortA1 HIS 224 HD2 0.03 -0.03 -0.50 -0.04 6.97 6.42 2ortA1 HIS 224 HE1 0.03 0.17 -0.34 -0.04 7.75 7.55 2ortA1 ILE 225 H 0.00 0.73 -0.06 -0.55 8.25 8.37 2ortA1 ILE 225 HA 0.09 -0.02 0.28 -0.75 4.18 3.78 2ortA1 ILE 225 HB -0.06 0.07 0.13 -0.04 1.89 1.99 2ortA1 ILE 225 HG12 -0.08 -0.08 -0.04 -0.04 1.49 1.25 2ortA1 ILE 225 HG13 -0.10 0.18 0.04 -0.04 1.21 1.29 2ortA1 ILE 225 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2ortA1 ILE 225 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.59 2ortA1 LEU 226 H -0.02 0.59 -0.24 -0.55 8.37 8.16 2ortA1 LEU 226 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 2ortA1 LEU 226 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 2ortA1 LEU 226 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2ortA1 LEU 226 HG -0.03 0.01 0.03 -0.04 1.64 1.60 2ortA1 LEU 226 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2ortA1 LEU 226 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2ortA1 TYR 227 H 0.10 0.60 -0.02 -0.55 8.29 8.42 2ortA1 TYR 227 HA 0.03 -0.02 0.39 -0.75 4.56 4.21 2ortA1 TYR 227 HB2 0.06 -0.06 0.08 -0.04 3.06 3.10 2ortA1 TYR 227 HB3 0.01 0.08 0.13 -0.04 2.98 3.16 2ortA1 TYR 227 HD2 0.11 -0.00 -0.13 -0.04 7.15 7.08 2ortA1 TYR 227 HE2 0.03 0.04 -0.15 -0.04 6.85 6.73 2ortA1 ALA 228 H 0.18 0.62 -0.10 -0.55 8.40 8.55 2ortA1 ALA 228 HA -0.07 0.07 0.29 -0.75 4.34 3.89 2ortA1 ALA 228 HB3 0.17 -0.02 0.02 -0.04 1.41 1.54 2ortA1 THR 229 H 0.03 0.48 -0.25 -0.55 8.28 7.99 2ortA1 THR 229 HA 0.04 -0.00 0.43 -0.75 4.39 4.10 2ortA1 THR 229 HB 0.01 0.10 0.20 -0.04 4.32 4.60 2ortA1 THR 229 HG23 0.01 -0.08 -0.09 -0.04 1.22 1.02 2ortA1 ASN 230 H -0.03 0.58 -0.05 -0.55 8.53 8.48 2ortA1 ASN 230 HA -0.05 -0.00 0.31 -0.75 4.76 4.26 2ortA1 ASN 230 HB2 -0.19 0.32 -0.12 -0.04 2.88 2.85 2ortA1 ASN 230 HB3 -0.08 0.20 -0.36 -0.04 2.79 2.51 2ortA1 ASN 230 HD21 -0.06 -0.14 0.04 -0.04 7.03 6.83 2ortA1 ASN 230 HD22 -0.08 0.40 0.09 -0.04 7.74 8.11 2ortA1 ASN 231 H -0.01 0.07 -0.27 -0.55 8.53 7.77 2ortA1 ASN 231 HA -0.01 -0.02 0.24 -0.75 4.76 4.21 2ortA1 ASN 231 HB2 -0.02 0.14 -0.16 -0.04 2.88 2.80 2ortA1 ASN 231 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.91 2ortA1 ASN 231 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 2ortA1 ASN 231 HD22 -0.01 0.06 -0.16 -0.04 7.74 7.58 2ortA1 GLY 232 H -0.00 0.54 -0.45 -0.55 8.43 7.97 2ortA1 GLY 232 HA2 0.01 -0.16 0.35 -0.51 4.01 3.71 2ortA1 GLY 232 HA3 -0.01 0.31 0.84 -0.51 4.01 4.63 2ortA1 ASN 233 H -0.03 0.52 -0.20 -0.55 8.53 8.27 2ortA1 ASN 233 HA -0.06 -0.02 0.68 -0.75 4.76 4.60 2ortA1 ASN 233 HB2 -0.04 -0.02 0.10 -0.04 2.88 2.88 2ortA1 ASN 233 HB3 -0.05 0.10 0.23 -0.04 2.79 3.03 2ortA1 ASN 233 HD21 -0.04 -0.07 -0.01 -0.04 7.03 6.87 2ortA1 ASN 233 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.69 2ortA1 ILE 234 H -0.03 0.05 0.12 -0.55 8.25 7.85 2ortA1 ILE 234 HA 0.04 0.34 0.07 -0.75 4.18 3.89 2ortA1 ILE 234 HB 0.20 -0.16 0.07 -0.04 1.89 1.96 2ortA1 ILE 234 HG12 0.09 -0.01 0.15 -0.04 1.49 1.68 2ortA1 ILE 234 HG13 0.20 0.02 0.09 -0.04 1.21 1.47 2ortA1 ILE 234 HG23 0.28 0.02 -0.20 -0.04 0.93 0.99 2ortA1 ILE 234 HD13 0.09 0.02 -0.04 -0.04 0.88 0.90 2ortA1 ARG 235 H 0.03 0.67 0.27 -0.55 8.46 8.88 2ortA1 ARG 235 HA 0.25 0.08 0.92 -0.75 4.34 4.83 2ortA1 ARG 235 HB2 -0.37 0.03 -0.00 -0.04 1.90 1.51 2ortA1 ARG 235 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.68 2ortA1 ARG 235 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 2ortA1 ARG 235 HG3 -0.13 0.24 -0.17 -0.04 1.67 1.57 2ortA1 ARG 235 HD2 -0.15 -0.08 -0.05 -0.04 3.22 2.90 2ortA1 ARG 235 HD3 -0.11 -0.06 -0.04 -0.04 3.22 2.97 2ortA1 SER 236 H 0.25 0.12 0.09 -0.55 8.46 8.38 2ortA1 SER 236 HA 0.01 0.17 0.63 -0.75 4.49 4.55 2ortA1 SER 236 HB2 0.06 0.17 0.23 -0.04 3.95 4.37 2ortA1 SER 236 HB3 -0.28 0.01 0.13 -0.04 3.93 3.75 2ortA1 ALA 237 H 0.02 0.28 0.37 -0.55 8.40 8.52 2ortA1 ALA 237 HA -0.05 0.19 0.78 -0.75 4.34 4.51 2ortA1 ALA 237 HB3 -0.04 -0.00 -0.11 -0.04 1.41 1.21 2ortA1 ILE 238 H -0.08 0.63 0.38 -0.55 8.25 8.63 2ortA1 ILE 238 HA 0.23 0.31 1.00 -0.75 4.18 4.97 2ortA1 ILE 238 HB -0.06 -0.00 -0.10 -0.04 1.89 1.69 2ortA1 ILE 238 HG12 0.00 -0.11 -0.37 -0.04 1.49 0.97 2ortA1 ILE 238 HG13 0.11 0.30 -0.21 -0.04 1.21 1.37 2ortA1 ILE 238 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2ortA1 ILE 238 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.71 2ortA1 THR 239 H 0.17 0.73 0.17 -0.55 8.28 8.80 2ortA1 THR 239 HA -0.02 0.15 1.02 -0.75 4.39 4.79 2ortA1 THR 239 HB 0.03 0.03 0.07 -0.04 4.32 4.41 2ortA1 THR 239 HG23 -0.62 -0.03 -0.26 -0.04 1.22 0.28 2ortA1 VAL 240 H -0.24 0.55 0.25 -0.55 8.24 8.25 2ortA1 VAL 240 HA -0.15 0.25 0.92 -0.75 4.13 4.40 2ortA1 VAL 240 HB -0.26 -0.16 0.16 -0.04 2.12 1.82 2ortA1 VAL 240 HG13 -0.52 0.04 -0.11 -0.04 0.97 0.35 2ortA1 VAL 240 HG23 -0.21 0.02 -0.16 -0.04 0.95 0.56 2ortA1 PHE 241 H 0.07 0.63 0.25 -0.55 8.34 8.73 2ortA1 PHE 241 HA -0.21 0.12 0.49 -0.75 4.62 4.26 2ortA1 PHE 241 HB2 -0.03 0.16 0.10 -0.04 3.15 3.34 2ortA1 PHE 241 HB3 -0.34 -0.00 0.13 -0.04 3.06 2.81 2ortA1 PHE 241 HD2 -0.11 0.09 -0.13 -0.04 7.28 7.09 2ortA1 PHE 241 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.21 2ortA1 PHE 241 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2ortA1 PRO 242 HA -0.02 -0.04 0.48 -0.51 4.44 4.34 2ortA1 PRO 242 HB2 -0.36 -0.04 0.07 -0.04 2.28 1.91 2ortA1 PRO 242 HB3 -0.13 0.08 0.16 -0.04 2.02 2.09 2ortA1 PRO 242 HG2 -0.98 0.16 0.09 -0.04 2.03 1.25 2ortA1 PRO 242 HG3 -0.27 0.09 0.01 -0.04 2.03 1.82 2ortA1 PRO 242 HD2 -1.20 0.01 0.18 -0.04 3.68 2.63 2ortA1 PRO 242 HD3 -0.22 0.23 0.27 -0.04 3.65 3.90 2ortA1 GLN 243 H -0.07 0.03 0.21 -0.55 8.47 8.09 2ortA1 GLN 243 HA -0.45 0.12 0.64 -0.75 4.36 3.92 2ortA1 GLN 243 HB2 -0.77 0.06 0.14 -0.04 2.15 1.54 2ortA1 GLN 243 HB3 -1.09 -0.07 0.11 -0.04 2.02 0.93 2ortA1 GLN 243 HG2 -0.16 -0.11 0.10 -0.04 2.40 2.19 2ortA1 GLN 243 HG3 -0.22 0.18 -0.15 -0.04 2.39 2.15 2ortA1 GLN 243 HE21 -0.23 0.39 0.15 -0.04 6.97 7.24 2ortA1 GLN 243 HE22 -0.18 0.01 0.03 -0.04 7.69 7.52 2ortA1 ARG 244 H -0.22 0.70 0.42 -0.55 8.46 8.81 2ortA1 ARG 244 HA 0.02 -0.10 0.45 -0.75 4.34 3.95 2ortA1 ARG 244 HB2 -0.04 0.03 0.12 -0.04 1.90 1.97 2ortA1 ARG 244 HB3 -0.11 0.02 0.19 -0.04 1.80 1.86 2ortA1 ARG 244 HG2 -0.03 0.13 -0.43 -0.04 1.67 1.30 2ortA1 ARG 244 HG3 0.00 -0.26 -0.08 -0.04 1.67 1.29 2ortA1 ARG 244 HD2 -0.06 0.04 -0.06 -0.04 3.22 3.10 2ortA1 ARG 244 HD3 -0.03 0.01 -0.12 -0.04 3.22 3.03 2ortA1 SER 245 H 0.04 -0.08 0.09 -0.55 8.46 7.96 2ortA1 SER 245 HA -0.03 0.27 0.87 -0.75 4.49 4.85 2ortA1 SER 245 HB2 -0.01 0.07 0.09 -0.04 3.95 4.06 2ortA1 SER 245 HB3 -0.01 0.13 0.06 -0.04 3.93 4.08 2ortA1 ASP 246 H 0.08 0.08 0.12 -0.55 8.40 8.12 2ortA1 ASP 246 HA 0.02 0.24 0.48 -0.75 4.63 4.61 2ortA1 ASP 246 HB2 0.05 0.12 0.01 -0.04 2.71 2.85 2ortA1 ASP 246 HB3 0.05 0.06 0.03 -0.04 2.70 2.80 2ortA1 GLY 247 H 0.06 -0.12 -0.16 -0.55 8.43 7.66 2ortA1 GLY 247 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 2ortA1 GLY 247 HA3 -0.00 0.31 0.47 -0.51 4.01 4.28 2ortA1 LYS 248 H 0.07 -0.04 -0.30 -0.55 8.42 7.59 2ortA1 LYS 248 HA -0.09 0.29 0.87 -0.75 4.32 4.64 2ortA1 LYS 248 HB2 -0.10 -0.07 -0.03 -0.04 1.87 1.63 2ortA1 LYS 248 HB3 -0.22 0.05 0.14 -0.04 1.79 1.72 2ortA1 LYS 248 HG2 -0.06 0.05 -0.00 -0.04 1.46 1.41 2ortA1 LYS 248 HG3 -0.02 0.03 -0.28 -0.04 1.46 1.15 2ortA1 LYS 248 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2ortA1 LYS 248 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 2ortA1 LYS 248 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 2ortA1 LYS 248 HE3 -0.01 0.33 0.11 -0.04 2.99 3.38 2ortA1 HIS 249 H 0.09 -0.15 -0.18 -0.55 8.41 7.62 2ortA1 HIS 249 HA -0.05 0.53 0.34 -0.75 4.63 4.69 2ortA1 HIS 249 HB2 0.03 -0.19 0.03 -0.04 3.26 3.09 2ortA1 HIS 249 HB3 0.00 0.02 0.13 -0.04 3.20 3.31 2ortA1 HIS 249 HD2 -0.02 0.11 0.09 -0.04 6.97 7.11 2ortA1 HIS 249 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 2ortA1 ASP 250 H 0.01 0.19 -0.35 -0.55 8.40 7.70 2ortA1 ASP 250 HA 0.14 0.01 0.19 -0.75 4.63 4.21 2ortA1 ASP 250 HB2 0.02 0.03 -0.09 -0.04 2.71 2.63 2ortA1 ASP 250 HB3 0.06 0.19 -0.23 -0.04 2.70 2.67 2ortA1 PHE 251 H 0.45 0.21 0.13 -0.55 8.34 8.57 2ortA1 PHE 251 HA -0.01 0.24 0.81 -0.75 4.62 4.91 2ortA1 PHE 251 HB2 0.04 0.07 0.12 -0.04 3.15 3.35 2ortA1 PHE 251 HB3 -0.14 0.01 0.04 -0.04 3.06 2.94 2ortA1 PHE 251 HD2 -0.06 0.03 0.00 -0.04 7.28 7.22 2ortA1 PHE 251 HE2 0.04 -0.04 -0.18 -0.04 7.38 7.15 2ortA1 PHE 251 HZ 0.05 0.09 0.01 -0.04 7.32 7.43 2ortA1 ARG 252 H 0.08 0.50 0.20 -0.55 8.46 8.68 2ortA1 ARG 252 HA 0.11 0.26 0.53 -0.75 4.34 4.49 2ortA1 ARG 252 HB2 0.31 -0.10 -0.12 -0.04 1.90 1.94 2ortA1 ARG 252 HB3 0.09 0.14 -0.06 -0.04 1.80 1.93 2ortA1 ARG 252 HG2 0.08 -0.15 -0.94 -0.04 1.67 0.62 2ortA1 ARG 252 HG3 0.04 -0.03 -0.22 -0.04 1.67 1.41 2ortA1 ARG 252 HD2 0.06 0.21 -0.03 -0.04 3.22 3.42 2ortA1 ARG 252 HD3 0.00 -0.10 -0.11 -0.04 3.22 2.97 2ortA1 LEU 253 H 0.09 0.34 0.19 -0.55 8.37 8.44 2ortA1 LEU 253 HA 0.15 0.10 0.94 -0.75 4.35 4.79 2ortA1 LEU 253 HB2 0.04 0.35 0.18 -0.04 1.64 2.17 2ortA1 LEU 253 HB3 0.05 -0.12 0.00 -0.04 1.64 1.53 2ortA1 LEU 253 HG -0.02 -0.06 0.00 -0.04 1.64 1.52 2ortA1 LEU 253 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2ortA1 LEU 253 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2ortA1 TRP 254 H 0.44 0.62 0.27 -0.55 7.97 8.74 2ortA1 TRP 254 HA 0.17 0.13 0.51 -0.75 4.62 4.67 2ortA1 TRP 254 HB2 0.26 0.03 0.09 -0.04 3.23 3.57 2ortA1 TRP 254 HB3 0.55 -0.07 0.02 -0.04 3.23 3.69 2ortA1 TRP 254 HD1 0.02 -0.07 -0.46 -0.04 7.22 6.67 2ortA1 TRP 254 HE1 -0.16 0.04 -0.17 -0.04 10.20 9.87 2ortA1 TRP 254 HE3 0.35 -0.02 -0.08 -0.04 7.59 7.80 2ortA1 TRP 254 HZ2 -0.83 0.07 -0.14 -0.04 7.44 6.50 2ortA1 TRP 254 HZ3 0.47 0.02 -0.05 -0.04 7.13 7.52 2ortA1 TRP 254 HH2 -0.49 0.04 -0.09 -0.04 7.19 6.61 2ortA1 ASN 255 H 0.18 -0.02 -0.05 -0.55 8.53 8.09 2ortA1 ASN 255 HA -0.87 0.01 0.50 -0.75 4.76 3.65 2ortA1 ASN 255 HB2 -0.10 -0.03 -0.19 -0.04 2.88 2.52 2ortA1 ASN 255 HB3 -0.26 0.17 0.07 -0.04 2.79 2.73 2ortA1 ASN 255 HD21 0.11 0.59 0.21 -0.04 7.03 7.90 2ortA1 ASN 255 HD22 -0.06 -0.01 -0.02 -0.04 7.74 7.61 2ortA1 SER 256 H -0.37 0.06 0.16 -0.55 8.46 7.77 2ortA1 SER 256 HA -0.09 0.19 0.74 -0.75 4.49 4.58 2ortA1 SER 256 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.92 2ortA1 SER 256 HB3 -0.05 0.05 0.10 -0.04 3.93 3.99 2ortA1 GLN 257 H -0.20 0.09 0.06 -0.55 8.47 7.88 2ortA1 GLN 257 HA -0.18 0.28 0.89 -0.75 4.36 4.60 2ortA1 GLN 257 HB2 -0.16 -0.02 -0.11 -0.04 2.15 1.82 2ortA1 GLN 257 HB3 -0.16 -0.03 0.16 -0.04 2.02 1.95 2ortA1 GLN 257 HG2 -0.08 0.05 -0.11 -0.04 2.40 2.22 2ortA1 GLN 257 HG3 -0.06 -0.13 -0.34 -0.04 2.39 1.82 2ortA1 GLN 257 HE21 0.21 -0.02 -0.02 -0.04 6.97 7.10 2ortA1 GLN 257 HE22 0.07 -0.02 -0.07 -0.04 7.69 7.63 2ortA1 LEU 258 H -0.20 0.42 0.14 -0.55 8.37 8.18 2ortA1 LEU 258 HA -0.15 0.03 0.34 -0.75 4.35 3.82 2ortA1 LEU 258 HB2 -0.19 -0.01 0.07 -0.04 1.64 1.46 2ortA1 LEU 258 HB3 -0.16 0.01 -0.06 -0.04 1.64 1.39 2ortA1 LEU 258 HG -0.25 0.04 -0.16 -0.04 1.64 1.23 2ortA1 LEU 258 HD13 -0.35 0.01 -0.13 -0.04 0.93 0.42 2ortA1 LEU 258 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 2ortA1 ILE 259 H -0.28 0.12 -0.03 -0.55 8.25 7.51 2ortA1 ILE 259 HA -0.34 0.24 0.89 -0.75 4.18 4.21 2ortA1 ILE 259 HB -0.52 0.08 0.12 -0.04 1.89 1.53 2ortA1 ILE 259 HG12 -0.19 0.08 -0.16 -0.04 1.49 1.18 2ortA1 ILE 259 HG13 -0.19 -0.11 -0.28 -0.04 1.21 0.58 2ortA1 ILE 259 HG23 -0.68 -0.02 -0.14 -0.04 0.93 0.04 2ortA1 ILE 259 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.73 2ortA1 ARG 260 H -0.43 0.39 0.13 -0.55 8.46 8.00 2ortA1 ARG 260 HA -0.67 0.06 0.59 -0.75 4.34 3.57 2ortA1 ARG 260 HB2 -0.24 0.02 -0.34 -0.04 1.90 1.30 2ortA1 ARG 260 HB3 -0.19 0.01 -0.10 -0.04 1.80 1.49 2ortA1 ARG 260 HG2 -0.05 -0.05 -0.05 -0.04 1.67 1.48 2ortA1 ARG 260 HG3 -0.02 0.09 0.04 -0.04 1.67 1.75 2ortA1 ARG 260 HD2 0.12 0.02 0.11 -0.04 3.22 3.43 2ortA1 ARG 260 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2ortA1 TYR 261 H -0.19 0.10 0.12 -0.55 8.29 7.77 2ortA1 TYR 261 HA -0.01 0.26 0.67 -0.75 4.56 4.73 2ortA1 TYR 261 HB2 0.07 -0.07 0.12 -0.04 3.06 3.14 2ortA1 TYR 261 HB3 0.10 0.09 0.05 -0.04 2.98 3.18 2ortA1 TYR 261 HD2 -0.15 0.02 -0.33 -0.04 7.15 6.64 2ortA1 TYR 261 HE2 -0.26 0.05 -0.06 -0.04 6.85 6.53 2ortA1 ALA 262 H 0.20 0.60 0.27 -0.55 8.40 8.92 2ortA1 ALA 262 HA -0.04 0.02 0.39 -0.75 4.34 3.96 2ortA1 ALA 262 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2ortA1 GLY 263 H -0.21 0.18 0.05 -0.55 8.43 7.90 2ortA1 GLY 263 HA2 -0.05 0.21 0.73 -0.51 4.01 4.40 2ortA1 GLY 263 HA3 -0.03 0.04 0.15 -0.51 4.01 3.66 2ortA1 TYR 264 H 0.14 0.68 0.14 -0.55 8.29 8.70 2ortA1 TYR 264 HA 0.10 0.25 0.80 -0.75 4.56 4.95 2ortA1 TYR 264 HB2 0.10 0.01 0.10 -0.04 3.06 3.23 2ortA1 TYR 264 HB3 0.14 0.02 0.05 -0.04 2.98 3.15 2ortA1 TYR 264 HD2 0.13 0.12 -0.11 -0.04 7.15 7.25 2ortA1 TYR 264 HE2 0.04 -0.00 -0.16 -0.04 6.85 6.69 2ortA1 THR 270 HA 0.03 -0.08 0.29 -0.75 4.39 3.88 2ortA1 THR 270 HB 0.03 -0.05 0.14 -0.04 4.32 4.39 2ortA1 THR 270 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 2ortA1 ILE 271 H 0.04 0.07 0.26 -0.55 8.25 8.07 2ortA1 ILE 271 HA 0.08 0.41 1.09 -0.75 4.18 5.01 2ortA1 ILE 271 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 2ortA1 ILE 271 HG12 0.06 -0.07 -0.04 -0.04 1.49 1.39 2ortA1 ILE 271 HG13 0.06 0.12 -0.34 -0.04 1.21 1.01 2ortA1 ILE 271 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 2ortA1 ILE 271 HD13 0.04 -0.04 -0.00 -0.04 0.88 0.83 2ortA1 ARG 272 H 0.15 0.43 0.15 -0.55 8.46 8.63 2ortA1 ARG 272 HA 0.07 0.06 0.54 -0.75 4.34 4.26 2ortA1 ARG 272 HB2 0.10 0.06 -0.10 -0.04 1.90 1.92 2ortA1 ARG 272 HB3 0.29 -0.08 0.12 -0.04 1.80 2.08 2ortA1 ARG 272 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 2ortA1 ARG 272 HG3 0.11 0.11 -0.23 -0.04 1.67 1.62 2ortA1 ARG 272 HD2 0.01 -0.10 0.09 -0.04 3.22 3.18 2ortA1 ARG 272 HD3 0.02 0.07 0.10 -0.04 3.22 3.37 2ortA1 GLY 273 H 0.03 0.13 0.15 -0.55 8.43 8.20 2ortA1 GLY 273 HA2 -0.01 0.24 0.48 -0.51 4.01 4.22 2ortA1 GLY 273 HA3 0.12 0.34 0.94 -0.51 4.01 4.90 2ortA1 ASP 274 H 0.14 0.86 0.08 -0.55 8.40 8.93 2ortA1 ASP 274 HA 0.24 0.06 0.68 -0.75 4.63 4.86 2ortA1 ASP 274 HB2 0.31 -0.03 0.09 -0.04 2.71 3.04 2ortA1 ASP 274 HB3 0.15 0.27 0.04 -0.04 2.70 3.12 2ortA1 ALA 275 H 0.13 0.28 0.18 -0.55 8.40 8.44 2ortA1 ALA 275 HA 0.07 0.07 0.17 -0.75 4.34 3.90 2ortA1 ALA 275 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 2ortA1 ALA 276 H 0.12 0.06 -0.54 -0.55 8.40 7.49 2ortA1 ALA 276 HA 0.08 0.17 0.52 -0.75 4.34 4.35 2ortA1 ALA 276 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 2ortA1 THR 277 H 0.07 0.57 -0.27 -0.55 8.28 8.11 2ortA1 THR 277 HA 0.09 0.19 0.99 -0.75 4.39 4.91 2ortA1 THR 277 HB 0.10 -0.11 0.15 -0.04 4.32 4.42 2ortA1 THR 277 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2ortA1 LEU 278 H 0.05 0.28 -0.17 -0.55 8.37 7.98 2ortA1 LEU 278 HA -0.02 0.34 0.33 -0.75 4.35 4.24 2ortA1 LEU 278 HB2 0.04 -0.03 0.03 -0.04 1.64 1.65 2ortA1 LEU 278 HB3 0.04 0.03 -0.05 -0.04 1.64 1.61 2ortA1 LEU 278 HG 0.05 0.06 0.08 -0.04 1.64 1.78 2ortA1 LEU 278 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 2ortA1 LEU 278 HD23 0.05 -0.06 -0.31 -0.04 0.89 0.53 2ortA1 GLU 279 H 0.05 0.10 -0.38 -0.55 8.60 7.82 2ortA1 GLU 279 HA -0.02 0.11 0.40 -0.75 4.29 4.02 2ortA1 GLU 279 HB2 0.07 0.03 0.05 -0.04 2.09 2.19 2ortA1 GLU 279 HB3 0.08 -0.02 0.06 -0.04 1.99 2.06 2ortA1 GLU 279 HG2 -0.12 -0.00 -0.19 -0.04 2.34 1.99 2ortA1 GLU 279 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2ortA1 PHE 280 H 0.08 0.08 -0.08 -0.55 8.34 7.87 2ortA1 PHE 280 HA -0.48 0.05 0.35 -0.75 4.62 3.79 2ortA1 PHE 280 HB2 -0.14 0.00 0.14 -0.04 3.15 3.11 2ortA1 PHE 280 HB3 -0.12 0.03 0.15 -0.04 3.06 3.08 2ortA1 PHE 280 HD2 -0.38 0.00 -0.07 -0.04 7.28 6.79 2ortA1 PHE 280 HE2 0.03 0.08 -0.16 -0.04 7.38 7.28 2ortA1 PHE 280 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.11 2ortA1 THR 281 H -0.02 0.87 -0.03 -0.55 8.28 8.55 2ortA1 THR 281 HA -0.24 -0.02 0.44 -0.75 4.39 3.82 2ortA1 THR 281 HB -0.12 0.33 0.20 -0.04 4.32 4.69 2ortA1 THR 281 HG23 -0.17 -0.01 -0.10 -0.04 1.22 0.90 2ortA1 GLN 282 H -0.09 0.46 -0.24 -0.55 8.47 8.06 2ortA1 GLN 282 HA 0.01 -0.00 0.42 -0.75 4.36 4.03 2ortA1 GLN 282 HB2 -0.01 0.08 0.20 -0.04 2.15 2.38 2ortA1 GLN 282 HB3 -0.07 0.16 0.22 -0.04 2.02 2.28 2ortA1 GLN 282 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 2ortA1 GLN 282 HG3 -0.04 -0.02 -0.12 -0.04 2.39 2.17 2ortA1 GLN 282 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 2ortA1 GLN 282 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2ortA1 LEU 283 H -0.27 0.45 -0.14 -0.55 8.37 7.86 2ortA1 LEU 283 HA -0.16 0.01 0.42 -0.75 4.35 3.86 2ortA1 LEU 283 HB2 -0.45 -0.03 0.08 -0.04 1.64 1.19 2ortA1 LEU 283 HB3 -0.63 0.16 0.19 -0.04 1.64 1.32 2ortA1 LEU 283 HG -0.24 0.01 -0.37 -0.04 1.64 1.00 2ortA1 LEU 283 HD13 0.10 -0.01 -0.00 -0.04 0.93 0.98 2ortA1 LEU 283 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.67 2ortA1 CYS 284 H -0.45 0.55 -0.11 -0.55 8.50 7.94 2ortA1 CYS 284 HA -0.26 0.00 0.36 -0.75 4.58 3.93 2ortA1 CYS 284 HB2 -0.24 0.16 0.17 -0.04 2.97 3.01 2ortA1 CYS 284 HB3 -0.37 -0.08 -0.04 -0.04 2.97 2.44 2ortA1 ILE 285 H 0.10 0.56 -0.08 -0.55 8.25 8.29 2ortA1 ILE 285 HA 0.16 0.25 0.50 -0.75 4.18 4.33 2ortA1 ILE 285 HB 0.06 0.16 0.22 -0.04 1.89 2.28 2ortA1 ILE 285 HG12 0.10 0.03 0.06 -0.04 1.49 1.64 2ortA1 ILE 285 HG13 0.33 0.11 0.10 -0.04 1.21 1.71 2ortA1 ILE 285 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2ortA1 ILE 285 HD13 0.19 -0.04 -0.02 -0.04 0.88 0.97 2ortA1 ASP 286 H -0.04 0.59 -0.11 -0.55 8.40 8.30 2ortA1 ASP 286 HA -0.05 -0.03 0.36 -0.75 4.63 4.16 2ortA1 ASP 286 HB2 -0.09 0.14 0.14 -0.04 2.71 2.86 2ortA1 ASP 286 HB3 -0.11 -0.08 0.08 -0.04 2.70 2.55 2ortA1 LEU 287 H -0.04 0.36 -0.63 -0.55 8.37 7.51 2ortA1 LEU 287 HA -0.08 0.08 0.67 -0.75 4.35 4.27 2ortA1 LEU 287 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 2ortA1 LEU 287 HB3 -0.07 -0.10 0.08 -0.04 1.64 1.52 2ortA1 LEU 287 HG -0.05 0.31 -0.03 -0.04 1.64 1.82 2ortA1 LEU 287 HD13 -0.10 -0.05 -0.15 -0.04 0.93 0.59 2ortA1 LEU 287 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 2ortA1 GLY 288 H 0.00 0.59 -0.14 -0.55 8.43 8.34 2ortA1 GLY 288 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.71 2ortA1 GLY 288 HA3 -0.02 0.11 0.82 -0.51 4.01 4.41 2ortA1 TRP 289 H 0.17 0.45 0.04 -0.55 7.97 8.08 2ortA1 TRP 289 HA -0.09 -0.01 0.44 -0.75 4.62 4.21 2ortA1 TRP 289 HB2 -0.11 -0.00 -0.09 -0.04 3.23 2.99 2ortA1 TRP 289 HB3 -0.10 -0.06 -0.43 -0.04 3.23 2.60 2ortA1 TRP 289 HD1 -0.06 -0.03 -0.05 -0.04 7.22 7.04 2ortA1 TRP 289 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 2ortA1 TRP 289 HE3 -0.08 -0.01 -0.18 -0.04 7.59 7.28 2ortA1 TRP 289 HZ2 0.02 0.03 -0.12 -0.04 7.44 7.33 2ortA1 TRP 289 HZ3 -0.04 -0.00 -0.06 -0.04 7.13 6.99 2ortA1 TRP 289 HH2 0.07 -0.03 -0.10 -0.04 7.19 7.08 2ortA1 LYS 290 H -0.40 0.09 0.14 -0.55 8.42 7.70 2ortA1 LYS 290 HA -0.36 0.21 0.69 -0.75 4.32 4.11 2ortA1 LYS 290 HB2 -0.21 0.06 0.06 -0.04 1.87 1.74 2ortA1 LYS 290 HB3 -0.33 -0.07 0.17 -0.04 1.79 1.52 2ortA1 LYS 290 HG2 -0.35 -0.09 -0.35 -0.04 1.46 0.63 2ortA1 LYS 290 HG3 -0.25 0.08 -0.12 -0.04 1.46 1.12 2ortA1 LYS 290 HD2 -0.13 0.02 -0.02 -0.04 1.69 1.52 2ortA1 LYS 290 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 2ortA1 LYS 290 HE2 -0.13 -0.04 -0.09 -0.04 2.99 2.68 2ortA1 LYS 290 HE3 -0.11 0.04 -0.08 -0.04 2.99 2.80 2ortA1 PRO 291 HA -1.45 0.07 0.47 -0.51 4.44 3.01 2ortA1 PRO 291 HB2 -0.72 0.02 -0.05 -0.04 2.28 1.49 2ortA1 PRO 291 HB3 -0.22 0.02 -0.00 -0.04 2.02 1.77 2ortA1 PRO 291 HG2 -0.40 -0.03 0.11 -0.04 2.03 1.67 2ortA1 PRO 291 HG3 -0.10 0.04 0.07 -0.04 2.03 1.99 2ortA1 PRO 291 HD2 -0.30 0.03 0.20 -0.04 3.68 3.58 2ortA1 PRO 291 HD3 -0.31 0.53 0.28 -0.04 3.65 4.11 2ortA1 ARG 292 H -0.59 0.24 0.20 -0.55 8.46 7.76 2ortA1 ARG 292 HA -0.31 0.07 0.63 -0.75 4.34 3.98 2ortA1 ARG 292 HB2 -0.07 -0.05 0.04 -0.04 1.90 1.77 2ortA1 ARG 292 HB3 -0.09 -0.04 0.07 -0.04 1.80 1.70 2ortA1 ARG 292 HG2 -0.11 0.00 0.05 -0.04 1.67 1.57 2ortA1 ARG 292 HG3 -0.28 0.11 0.10 -0.04 1.67 1.56 2ortA1 ARG 292 HD2 0.04 -0.05 0.05 -0.04 3.22 3.22 2ortA1 ARG 292 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2ortA1 TYR 293 H -0.07 0.12 0.03 -0.55 8.29 7.81 2ortA1 TYR 293 HA -0.78 0.25 0.58 -0.75 4.56 3.86 2ortA1 TYR 293 HB2 -0.22 -0.04 0.07 -0.04 3.06 2.83 2ortA1 TYR 293 HB3 -0.39 0.02 0.14 -0.04 2.98 2.71 2ortA1 TYR 293 HD2 -0.44 -0.06 -0.01 -0.04 7.15 6.59 2ortA1 TYR 293 HE2 -0.12 -0.05 -0.01 -0.04 6.85 6.63 2ortA1 GLY 294 H -0.01 0.03 -0.44 -0.55 8.43 7.46 2ortA1 GLY 294 HA2 0.00 0.14 0.40 -0.51 4.01 4.04 2ortA1 GLY 294 HA3 0.04 -0.04 0.24 -0.51 4.01 3.73 2ortA1 ARG 295 H -0.11 0.13 0.12 -0.55 8.46 8.05 2ortA1 ARG 295 HA -0.07 0.22 0.76 -0.75 4.34 4.50 2ortA1 ARG 295 HB2 -0.22 0.04 0.07 -0.04 1.90 1.75 2ortA1 ARG 295 HB3 -0.86 0.06 0.04 -0.04 1.80 1.00 2ortA1 ARG 295 HG2 -0.28 -0.06 0.24 -0.04 1.67 1.52 2ortA1 ARG 295 HG3 -0.13 -0.04 0.13 -0.04 1.67 1.59 2ortA1 ARG 295 HD2 -0.69 0.01 0.01 -0.04 3.22 2.50 2ortA1 ARG 295 HD3 -0.13 0.00 0.05 -0.04 3.22 3.10 2ortA1 PHE 296 H -0.06 0.01 -0.10 -0.55 8.34 7.64 2ortA1 PHE 296 HA -0.72 0.22 0.81 -0.75 4.62 4.17 2ortA1 PHE 296 HB2 -0.16 -0.00 0.10 -0.04 3.15 3.04 2ortA1 PHE 296 HB3 -0.68 0.02 0.08 -0.04 3.06 2.43 2ortA1 PHE 296 HD2 -0.62 -0.03 -0.01 -0.04 7.28 6.58 2ortA1 PHE 296 HE2 0.12 0.19 0.10 -0.04 7.38 7.75 2ortA1 PHE 296 HZ 0.07 -0.03 0.10 -0.04 7.32 7.43 2ortA1 ASP 297 H 0.19 0.22 -0.33 -0.55 8.40 7.94 2ortA1 ASP 297 HA 0.25 0.13 0.69 -0.75 4.63 4.94 2ortA1 ASP 297 HB2 0.41 -0.05 0.03 -0.04 2.71 3.07 2ortA1 ASP 297 HB3 0.43 0.11 -0.07 -0.04 2.70 3.13 2ortA1 VAL 298 H 0.24 0.18 0.11 -0.55 8.24 8.23 2ortA1 VAL 298 HA 0.07 0.09 0.52 -0.75 4.13 4.06 2ortA1 VAL 298 HB 0.09 -0.02 0.14 -0.04 2.12 2.29 2ortA1 VAL 298 HG13 -0.10 0.06 -0.06 -0.04 0.97 0.83 2ortA1 VAL 298 HG23 0.09 -0.00 -0.03 -0.04 0.95 0.96 2ortA1 LEU 299 H -0.08 0.48 0.35 -0.55 8.37 8.58 2ortA1 LEU 299 HA -0.59 0.01 0.40 -0.75 4.35 3.42 2ortA1 LEU 299 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.53 2ortA1 LEU 299 HB3 -0.17 0.08 0.02 -0.04 1.64 1.53 2ortA1 LEU 299 HG -0.07 0.00 -0.17 -0.04 1.64 1.36 2ortA1 LEU 299 HD13 0.10 -0.03 -0.20 -0.04 0.93 0.76 2ortA1 LEU 299 HD23 -0.42 -0.02 -0.01 -0.04 0.89 0.40 2ortA1 PRO 300 HA -0.08 0.03 0.60 -0.51 4.44 4.48 2ortA1 PRO 300 HB2 -0.18 0.02 -0.24 -0.04 2.28 1.84 2ortA1 PRO 300 HB3 -0.23 -0.04 -0.11 -0.04 2.02 1.60 2ortA1 PRO 300 HG2 -0.57 0.01 -0.13 -0.04 2.03 1.30 2ortA1 PRO 300 HG3 -1.35 0.02 -0.07 -0.04 2.03 0.59 2ortA1 PRO 300 HD2 -1.06 0.04 0.15 -0.04 3.68 2.77 2ortA1 PRO 300 HD3 -2.12 0.15 0.13 -0.04 3.65 1.77 2ortA1 LEU 301 H 0.09 0.61 0.28 -0.55 8.37 8.80 2ortA1 LEU 301 HA 0.06 0.09 0.72 -0.75 4.35 4.47 2ortA1 LEU 301 HB2 0.25 -0.00 0.17 -0.04 1.64 2.01 2ortA1 LEU 301 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.64 2ortA1 LEU 301 HG 0.06 0.04 0.04 -0.04 1.64 1.74 2ortA1 LEU 301 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.93 2ortA1 LEU 301 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2ortA1 VAL 302 H 0.16 0.12 0.13 -0.55 8.24 8.09 2ortA1 VAL 302 HA -0.03 0.36 0.95 -0.75 4.13 4.66 2ortA1 VAL 302 HB 0.34 -0.13 0.11 -0.04 2.12 2.40 2ortA1 VAL 302 HG13 -0.36 0.01 -0.24 -0.04 0.97 0.34 2ortA1 VAL 302 HG23 -0.12 0.04 -0.23 -0.04 0.95 0.60 2ortA1 LEU 303 H -0.00 0.67 0.26 -0.55 8.37 8.76 2ortA1 LEU 303 HA -0.01 0.22 0.86 -0.75 4.35 4.67 2ortA1 LEU 303 HB2 0.19 -0.04 0.07 -0.04 1.64 1.82 2ortA1 LEU 303 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.52 2ortA1 LEU 303 HG 0.19 0.00 -0.38 -0.04 1.64 1.41 2ortA1 LEU 303 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.55 2ortA1 LEU 303 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 2ortA1 GLN 304 H -0.03 0.73 0.35 -0.55 8.47 8.97 2ortA1 GLN 304 HA -0.21 0.18 0.78 -0.75 4.36 4.36 2ortA1 GLN 304 HB2 -0.20 -0.01 -0.11 -0.04 2.15 1.79 2ortA1 GLN 304 HB3 0.15 -0.00 0.12 -0.04 2.02 2.25 2ortA1 GLN 304 HG2 -0.11 -0.09 -0.44 -0.04 2.40 1.72 2ortA1 GLN 304 HG3 -0.14 0.52 -0.23 -0.04 2.39 2.50 2ortA1 GLN 304 HE21 0.06 -0.05 -0.18 -0.04 6.97 6.75 2ortA1 GLN 304 HE22 -0.02 0.08 -0.18 -0.04 7.69 7.53 2ortA1 ALA 305 H -0.18 0.27 0.07 -0.55 8.40 8.01 2ortA1 ALA 305 HA -0.80 0.16 0.89 -0.75 4.34 3.84 2ortA1 ALA 305 HB3 -0.13 0.02 -0.20 -0.04 1.41 1.06 2ortA1 ASP 306 H -2.24 0.18 -0.05 -0.55 8.40 5.74 2ortA1 ASP 306 HA -0.32 0.30 0.28 -0.75 4.63 4.13 2ortA1 ASP 306 HB2 -0.21 0.04 -0.12 -0.04 2.71 2.38 2ortA1 ASP 306 HB3 -0.12 0.06 -0.09 -0.04 2.70 2.51 2ortA1 GLY 307 H -0.26 0.32 -0.80 -0.55 8.43 7.14 2ortA1 GLY 307 HA2 -0.06 -0.01 0.08 -0.51 4.01 3.50 2ortA1 GLY 307 HA3 -0.13 0.23 0.48 -0.51 4.01 4.08 2ortA1 GLN 308 H -0.14 0.48 -0.29 -0.55 8.47 7.98 2ortA1 GLN 308 HA -0.03 0.02 0.40 -0.75 4.36 4.00 2ortA1 GLN 308 HB2 -0.10 0.21 0.17 -0.04 2.15 2.39 2ortA1 GLN 308 HB3 -0.08 0.12 0.06 -0.04 2.02 2.08 2ortA1 GLN 308 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.32 2ortA1 GLN 308 HG3 -0.02 -0.05 0.11 -0.04 2.39 2.39 2ortA1 GLN 308 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 2ortA1 GLN 308 HE22 -0.01 -0.09 0.03 -0.04 7.69 7.57 2ortA1 ASP 309 H -0.01 0.02 0.16 -0.55 8.40 8.02 2ortA1 ASP 309 HA -0.38 0.09 0.50 -0.75 4.63 4.08 2ortA1 ASP 309 HB2 0.04 -0.05 0.10 -0.04 2.71 2.75 2ortA1 ASP 309 HB3 0.08 0.14 0.07 -0.04 2.70 2.95 2ortA1 PRO 310 HA -0.41 0.23 0.34 -0.51 4.44 4.09 2ortA1 PRO 310 HB2 -0.80 -0.04 -0.25 -0.04 2.28 1.15 2ortA1 PRO 310 HB3 -1.59 -0.01 -0.24 -0.04 2.02 0.14 2ortA1 PRO 310 HG2 -0.61 0.04 -0.05 -0.04 2.03 1.36 2ortA1 PRO 310 HG3 -2.65 0.01 -0.07 -0.04 2.03 -0.72 2ortA1 PRO 310 HD2 -0.78 0.06 0.16 -0.04 3.68 3.08 2ortA1 PRO 310 HD3 -1.28 0.16 0.11 -0.04 3.65 2.60 2ortA1 GLU 311 H -0.15 0.51 0.35 -0.55 8.60 8.76 2ortA1 GLU 311 HA -0.21 0.22 0.85 -0.75 4.29 4.40 2ortA1 GLU 311 HB2 0.03 -0.09 0.07 -0.04 2.09 2.06 2ortA1 GLU 311 HB3 -0.42 0.01 0.06 -0.04 1.99 1.59 2ortA1 GLU 311 HG2 -0.11 0.07 -0.03 -0.04 2.34 2.23 2ortA1 GLU 311 HG3 -0.09 0.14 -0.30 -0.04 2.34 2.04 2ortA1 VAL 312 H -0.36 0.20 0.14 -0.55 8.24 7.66 2ortA1 VAL 312 HA -0.17 0.26 0.83 -0.75 4.13 4.30 2ortA1 VAL 312 HB -0.16 0.01 0.06 -0.04 2.12 1.98 2ortA1 VAL 312 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 2ortA1 VAL 312 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.64 2ortA1 PHE 313 H 0.06 0.73 0.26 -0.55 8.34 8.84 2ortA1 PHE 313 HA -0.17 0.14 0.98 -0.75 4.62 4.81 2ortA1 PHE 313 HB2 0.04 -0.04 0.13 -0.04 3.15 3.24 2ortA1 PHE 313 HB3 -0.54 0.08 -0.03 -0.04 3.06 2.52 2ortA1 PHE 313 HD2 -0.40 0.09 -0.09 -0.04 7.28 6.84 2ortA1 PHE 313 HE2 -0.14 -0.03 -0.10 -0.04 7.38 7.07 2ortA1 PHE 313 HZ -0.07 -0.16 -0.27 -0.04 7.32 6.78 2ortA1 GLU 314 H 0.03 0.14 0.09 -0.55 8.60 8.32 2ortA1 GLU 314 HA 0.11 0.04 0.55 -0.75 4.29 4.24 2ortA1 GLU 314 HB2 0.09 -0.03 0.03 -0.04 2.09 2.14 2ortA1 GLU 314 HB3 0.14 0.09 -0.02 -0.04 1.99 2.15 2ortA1 GLU 314 HG2 0.11 -0.04 0.06 -0.04 2.34 2.43 2ortA1 GLU 314 HG3 0.10 0.00 0.04 -0.04 2.34 2.43 2ortA1 ILE 315 H 0.10 0.18 0.16 -0.55 8.25 8.14 2ortA1 ILE 315 HA 0.24 0.14 0.70 -0.75 4.18 4.50 2ortA1 ILE 315 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 2ortA1 ILE 315 HG12 0.05 -0.02 -0.00 -0.04 1.49 1.48 2ortA1 ILE 315 HG13 0.07 -0.06 0.10 -0.04 1.21 1.27 2ortA1 ILE 315 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.68 2ortA1 ILE 315 HD13 -0.07 0.03 -0.01 -0.04 0.88 0.79 2ortA1 PRO 316 HA 0.09 0.11 0.43 -0.51 4.44 4.56 2ortA1 PRO 316 HB2 0.05 -0.06 0.10 -0.04 2.28 2.33 2ortA1 PRO 316 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 2ortA1 PRO 316 HG2 0.12 0.02 0.07 -0.04 2.03 2.21 2ortA1 PRO 316 HG3 0.22 0.06 0.07 -0.04 2.03 2.33 2ortA1 PRO 316 HD2 0.08 0.06 0.18 -0.04 3.68 3.97 2ortA1 PRO 316 HD3 0.43 0.34 0.26 -0.04 3.65 4.64 2ortA1 PRO 317 HA 0.05 0.10 0.31 -0.51 4.44 4.39 2ortA1 PRO 317 HB2 0.04 0.00 0.04 -0.04 2.28 2.33 2ortA1 PRO 317 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2ortA1 PRO 317 HG2 0.05 0.01 0.09 -0.04 2.03 2.15 2ortA1 PRO 317 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 2ortA1 PRO 317 HD2 0.05 0.04 0.19 -0.04 3.68 3.93 2ortA1 PRO 317 HD3 0.08 0.19 0.22 -0.04 3.65 4.09 2ortA1 ASP 318 H 0.03 0.06 -0.37 -0.55 8.40 7.57 2ortA1 ASP 318 HA 0.02 0.11 0.35 -0.75 4.63 4.36 2ortA1 ASP 318 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 2ortA1 ASP 318 HB3 0.02 -0.01 0.04 -0.04 2.70 2.70 2ortA1 LEU 319 H 0.02 0.63 -0.33 -0.55 8.37 8.14 2ortA1 LEU 319 HA -0.00 0.08 0.52 -0.75 4.35 4.19 2ortA1 LEU 319 HB2 -0.01 0.19 -0.01 -0.04 1.64 1.76 2ortA1 LEU 319 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 2ortA1 LEU 319 HG -0.00 -0.08 -0.02 -0.04 1.64 1.50 2ortA1 LEU 319 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2ortA1 LEU 319 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2ortA1 VAL 320 H 0.01 0.43 -0.42 -0.55 8.24 7.71 2ortA1 VAL 320 HA -0.01 0.09 0.71 -0.75 4.13 4.17 2ortA1 VAL 320 HB 0.02 0.10 0.13 -0.04 2.12 2.33 2ortA1 VAL 320 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 2ortA1 VAL 320 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 2ortA1 LEU 321 H 0.02 0.18 0.13 -0.55 8.37 8.15 2ortA1 LEU 321 HA 0.00 0.14 0.60 -0.75 4.35 4.33 2ortA1 LEU 321 HB2 0.01 0.05 0.03 -0.04 1.64 1.69 2ortA1 LEU 321 HB3 0.03 -0.12 0.12 -0.04 1.64 1.64 2ortA1 LEU 321 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 2ortA1 LEU 321 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 2ortA1 LEU 321 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.49 2ortA1 GLU 322 H -0.01 0.26 0.18 -0.55 8.60 8.48 2ortA1 GLU 322 HA 0.02 0.14 1.00 -0.75 4.29 4.70 2ortA1 GLU 322 HB2 -0.01 -0.00 -0.02 -0.04 2.09 2.01 2ortA1 GLU 322 HB3 0.00 -0.02 -0.17 -0.04 1.99 1.75 2ortA1 GLU 322 HG2 0.11 -0.06 -0.36 -0.04 2.34 1.99 2ortA1 GLU 322 HG3 0.05 0.11 -0.47 -0.04 2.34 1.99 2ortA1 VAL 323 H -0.10 0.60 0.23 -0.55 8.24 8.42 2ortA1 VAL 323 HA -0.20 0.17 0.79 -0.75 4.13 4.14 2ortA1 VAL 323 HB -0.48 -0.06 0.04 -0.04 2.12 1.59 2ortA1 VAL 323 HG13 -0.36 0.01 -0.39 -0.04 0.97 0.20 2ortA1 VAL 323 HG23 -1.11 0.01 -0.10 -0.04 0.95 -0.29 2ortA1 THR 324 H -0.11 0.24 0.12 -0.55 8.28 7.97 2ortA1 THR 324 HA -0.07 0.10 0.83 -0.75 4.39 4.50 2ortA1 THR 324 HB -0.06 -0.01 -0.00 -0.04 4.32 4.20 2ortA1 THR 324 HG23 -0.06 0.00 0.05 -0.04 1.22 1.16 2ortA1 MET 325 H -0.04 0.52 0.25 -0.55 8.47 8.66 2ortA1 MET 325 HA -0.04 -0.01 0.20 -0.75 4.52 3.92 2ortA1 MET 325 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 2ortA1 MET 325 HB3 -0.02 -0.03 -0.06 -0.04 2.03 1.89 2ortA1 MET 325 HG2 0.02 0.08 -0.28 -0.04 2.63 2.40 2ortA1 MET 325 HG3 0.02 -0.07 -0.14 -0.04 2.56 2.32 2ortA1 MET 325 HE3 0.11 -0.03 -0.13 -0.04 2.10 2.00 2ortA1 GLU 326 H -0.04 0.18 0.14 -0.55 8.60 8.34 2ortA1 GLU 326 HA -0.12 0.22 0.50 -0.75 4.29 4.14 2ortA1 GLU 326 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 2ortA1 GLU 326 HB3 -0.06 0.02 0.17 -0.04 1.99 2.08 2ortA1 GLU 326 HG2 -0.05 0.08 -0.04 -0.04 2.34 2.29 2ortA1 GLU 326 HG3 -0.06 0.09 -0.60 -0.04 2.34 1.73 2ortA1 TRP 332 HA 0.01 0.00 0.07 -0.75 4.62 3.95 2ortA1 TRP 332 HB2 0.01 -0.00 0.06 -0.04 3.23 3.25 2ortA1 TRP 332 HB3 0.01 -0.01 0.05 -0.04 3.23 3.24 2ortA1 TRP 332 HD1 0.01 0.01 0.05 -0.04 7.22 7.25 2ortA1 TRP 332 HE1 0.01 0.00 0.03 -0.04 10.20 10.19 2ortA1 TRP 332 HE3 0.00 0.00 -0.00 -0.04 7.59 7.55 2ortA1 TRP 332 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.41 2ortA1 TRP 332 HZ3 -0.02 -0.00 -0.02 -0.04 7.13 7.05 2ortA1 TRP 332 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.11 2ortA1 GLU 335 HA 0.04 -0.00 0.23 -0.75 4.29 3.80 2ortA1 GLU 335 HB2 0.07 0.02 -0.20 -0.04 2.09 1.94 2ortA1 GLU 335 HB3 0.08 0.01 0.44 -0.04 1.99 2.48 2ortA1 GLU 335 HG2 0.05 -0.00 -0.06 -0.04 2.34 2.28 2ortA1 GLU 335 HG3 0.05 -0.01 0.04 -0.04 2.34 2.37 2ortA1 LEU 336 H 0.05 0.24 0.10 -0.55 8.37 8.22 2ortA1 LEU 336 HA 0.06 0.07 0.37 -0.75 4.35 4.10 2ortA1 LEU 336 HB2 0.06 -0.07 0.01 -0.04 1.64 1.60 2ortA1 LEU 336 HB3 0.07 -0.00 0.07 -0.04 1.64 1.74 2ortA1 LEU 336 HG 0.06 0.06 0.02 -0.04 1.64 1.74 2ortA1 LEU 336 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2ortA1 LEU 336 HD23 0.06 0.00 -0.02 -0.04 0.89 0.90 2ortA1 GLY 337 H 0.05 0.10 -0.49 -0.55 8.43 7.55 2ortA1 GLY 337 HA2 0.05 0.03 0.20 -0.51 4.01 3.77 2ortA1 GLY 337 HA3 0.10 0.09 0.46 -0.51 4.01 4.16 2ortA1 LEU 338 H 0.05 0.06 -0.05 -0.55 8.37 7.89 2ortA1 LEU 338 HA 0.25 0.16 0.69 -0.75 4.35 4.69 2ortA1 LEU 338 HB2 0.05 -0.03 0.06 -0.04 1.64 1.67 2ortA1 LEU 338 HB3 0.12 0.02 -0.01 -0.04 1.64 1.74 2ortA1 LEU 338 HG 0.08 -0.10 -0.14 -0.04 1.64 1.44 2ortA1 LEU 338 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 2ortA1 LEU 338 HD23 0.19 0.04 -0.20 -0.04 0.89 0.88 2ortA1 LYS 339 H -0.42 0.29 0.23 -0.55 8.42 7.97 2ortA1 LYS 339 HA -0.05 0.18 0.67 -0.75 4.32 4.37 2ortA1 LYS 339 HB2 -0.15 0.02 -0.08 -0.04 1.87 1.62 2ortA1 LYS 339 HB3 -0.20 0.03 -0.18 -0.04 1.79 1.40 2ortA1 LYS 339 HG2 -1.09 0.02 -0.13 -0.04 1.46 0.22 2ortA1 LYS 339 HG3 -0.90 -0.03 -0.25 -0.04 1.46 0.24 2ortA1 LYS 339 HD2 -0.15 0.01 -0.17 -0.04 1.69 1.35 2ortA1 LYS 339 HD3 -0.19 0.01 -0.15 -0.04 1.68 1.32 2ortA1 LYS 339 HE2 -0.18 -0.03 -0.06 -0.04 2.99 2.67 2ortA1 LYS 339 HE3 -0.21 -0.01 -0.09 -0.04 2.99 2.64 2ortA1 TRP 340 H 0.10 0.55 0.24 -0.55 7.97 8.31 2ortA1 TRP 340 HA 0.28 0.07 0.58 -0.75 4.62 4.80 2ortA1 TRP 340 HB2 0.02 -0.00 -0.30 -0.04 3.23 2.91 2ortA1 TRP 340 HB3 -0.00 0.02 -0.07 -0.04 3.23 3.13 2ortA1 TRP 340 HD1 -0.35 0.17 -0.06 -0.04 7.22 6.93 2ortA1 TRP 340 HE1 -0.41 -0.00 -0.01 -0.04 10.20 9.74 2ortA1 TRP 340 HE3 0.35 0.25 0.18 -0.04 7.59 8.33 2ortA1 TRP 340 HZ2 0.08 -0.01 0.02 -0.04 7.44 7.50 2ortA1 TRP 340 HZ3 0.40 0.03 0.03 -0.04 7.13 7.54 2ortA1 TRP 340 HH2 0.25 -0.05 0.03 -0.04 7.19 7.39 2ortA1 TYR 341 H -1.11 0.10 0.10 -0.55 8.29 6.82 2ortA1 TYR 341 HA -0.04 0.23 0.68 -0.75 4.56 4.67 2ortA1 TYR 341 HB2 -0.15 0.01 0.01 -0.04 3.06 2.89 2ortA1 TYR 341 HB3 -0.33 0.00 -0.03 -0.04 2.98 2.58 2ortA1 TYR 341 HD2 -0.87 0.01 -0.21 -0.04 7.15 6.04 2ortA1 TYR 341 HE2 -0.67 -0.08 -0.02 -0.04 6.85 6.04 2ortA1 ALA 342 H 0.16 0.64 0.29 -0.55 8.40 8.94 2ortA1 ALA 342 HA 0.53 0.06 0.41 -0.75 4.34 4.58 2ortA1 ALA 342 HB3 0.10 0.00 0.02 -0.04 1.41 1.49 2ortA1 LEU 343 H 0.23 0.04 -0.09 -0.55 8.37 8.00 2ortA1 LEU 343 HA 0.07 0.32 0.70 -0.75 4.35 4.68 2ortA1 LEU 343 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 2ortA1 LEU 343 HB3 0.03 -0.09 0.13 -0.04 1.64 1.68 2ortA1 LEU 343 HG -0.01 -0.09 -0.45 -0.04 1.64 1.04 2ortA1 LEU 343 HD13 0.07 0.05 -0.17 -0.04 0.93 0.85 2ortA1 LEU 343 HD23 0.02 0.00 -0.08 -0.04 0.89 0.78 2ortA1 PRO 344 HA 0.05 0.06 0.71 -0.51 4.44 4.76 2ortA1 PRO 344 HB2 -0.14 -0.02 -0.04 -0.04 2.28 2.04 2ortA1 PRO 344 HB3 -0.37 0.01 -0.02 -0.04 2.02 1.59 2ortA1 PRO 344 HG2 -0.24 -0.04 -0.22 -0.04 2.03 1.48 2ortA1 PRO 344 HG3 -0.95 -0.07 -0.17 -0.04 2.03 0.80 2ortA1 PRO 344 HD2 -0.09 0.32 0.22 -0.04 3.68 4.09 2ortA1 PRO 344 HD3 -0.41 0.46 0.22 -0.04 3.65 3.88 2ortA1 ALA 345 H -0.09 0.17 0.18 -0.55 8.40 8.11 2ortA1 ALA 345 HA -0.20 0.27 1.21 -0.75 4.34 4.87 2ortA1 ALA 345 HB3 -0.19 -0.02 -0.12 -0.04 1.41 1.05 2ortA1 VAL 346 H -0.60 0.38 0.30 -0.55 8.24 7.77 2ortA1 VAL 346 HA -0.31 0.13 0.73 -0.75 4.13 3.92 2ortA1 VAL 346 HB -2.00 0.04 0.19 -0.04 2.12 0.31 2ortA1 VAL 346 HG13 -0.31 -0.02 -0.06 -0.04 0.97 0.54 2ortA1 VAL 346 HG23 -0.19 0.00 0.00 -0.04 0.95 0.73 2ortA1 ALA 347 H -0.22 0.75 0.27 -0.55 8.40 8.66 2ortA1 ALA 347 HA -0.21 0.10 0.65 -0.75 4.34 4.12 2ortA1 ALA 347 HB3 -0.13 -0.03 -0.44 -0.04 1.41 0.78 2ortA1 ASN 348 H -0.15 0.00 0.02 -0.55 8.53 7.85 2ortA1 ASN 348 HA -0.02 0.31 0.70 -0.75 4.76 5.00 2ortA1 ASN 348 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2ortA1 ASN 348 HB3 -0.05 0.33 0.04 -0.04 2.79 3.07 2ortA1 ASN 348 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 2ortA1 ASN 348 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 2ortA1 MET 349 H -0.07 0.00 -0.12 -0.55 8.47 7.74 2ortA1 MET 349 HA 0.03 0.20 0.90 -0.75 4.52 4.90 2ortA1 MET 349 HB2 0.08 -0.03 -0.06 -0.04 2.15 2.10 2ortA1 MET 349 HB3 0.04 0.12 0.04 -0.04 2.03 2.19 2ortA1 MET 349 HG2 -0.11 0.02 -0.10 -0.04 2.63 2.41 2ortA1 MET 349 HG3 -0.07 -0.18 -0.10 -0.04 2.56 2.17 2ortA1 MET 349 HE3 -0.76 -0.02 -0.39 -0.04 2.10 0.90 2ortA1 LEU 350 H 0.13 0.59 0.27 -0.55 8.37 8.82 2ortA1 LEU 350 HA 0.15 0.34 0.82 -0.75 4.35 4.91 2ortA1 LEU 350 HB2 0.08 0.07 -0.15 -0.04 1.64 1.60 2ortA1 LEU 350 HB3 0.15 -0.03 0.02 -0.04 1.64 1.74 2ortA1 LEU 350 HG 0.09 -0.09 -0.50 -0.04 1.64 1.10 2ortA1 LEU 350 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2ortA1 LEU 350 HD23 0.08 -0.03 -0.48 -0.04 0.89 0.41 2ortA1 LEU 351 H 0.23 0.51 0.18 -0.55 8.37 8.74 2ortA1 LEU 351 HA 0.03 0.25 0.96 -0.75 4.35 4.83 2ortA1 LEU 351 HB2 0.17 0.04 -0.02 -0.04 1.64 1.79 2ortA1 LEU 351 HB3 0.15 -0.04 0.12 -0.04 1.64 1.83 2ortA1 LEU 351 HG -0.02 -0.06 -0.48 -0.04 1.64 1.04 2ortA1 LEU 351 HD13 -0.48 0.03 -0.15 -0.04 0.93 0.28 2ortA1 LEU 351 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 2ortA1 GLU 352 H 0.07 0.73 0.36 -0.55 8.60 9.21 2ortA1 GLU 352 HA 0.07 0.36 1.04 -0.75 4.29 5.00 2ortA1 GLU 352 HB2 0.24 0.02 -0.02 -0.04 2.09 2.29 2ortA1 GLU 352 HB3 0.30 -0.00 0.13 -0.04 1.99 2.38 2ortA1 GLU 352 HG2 -0.03 0.11 -0.08 -0.04 2.34 2.30 2ortA1 GLU 352 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.22 2ortA1 VAL 353 H -0.02 0.66 0.15 -0.55 8.24 8.48 2ortA1 VAL 353 HA -0.13 0.04 0.52 -0.75 4.13 3.80 2ortA1 VAL 353 HB -0.24 0.13 -0.04 -0.04 2.12 1.93 2ortA1 VAL 353 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 2ortA1 VAL 353 HG23 -0.96 -0.01 -0.19 -0.04 0.95 -0.24 2ortA1 GLY 354 H -0.04 0.22 0.05 -0.55 8.43 8.11 2ortA1 GLY 354 HA2 0.21 0.22 0.14 -0.51 4.01 4.07 2ortA1 GLY 354 HA3 0.14 0.03 0.27 -0.51 4.01 3.95 2ortA1 GLY 355 H -0.04 0.05 -0.45 -0.55 8.43 7.44 2ortA1 GLY 355 HA2 -0.20 0.02 0.20 -0.51 4.01 3.52 2ortA1 GLY 355 HA3 0.06 0.12 0.43 -0.51 4.01 4.11 2ortA1 LEU 356 H -0.04 0.50 -0.47 -0.55 8.37 7.81 2ortA1 LEU 356 HA -0.15 0.15 0.79 -0.75 4.35 4.38 2ortA1 LEU 356 HB2 -0.12 0.04 0.05 -0.04 1.64 1.57 2ortA1 LEU 356 HB3 -0.42 -0.02 0.05 -0.04 1.64 1.21 2ortA1 LEU 356 HG -0.19 0.08 -0.07 -0.04 1.64 1.42 2ortA1 LEU 356 HD13 -0.56 -0.02 -0.04 -0.04 0.93 0.26 2ortA1 LEU 356 HD23 -0.24 -0.01 -0.00 -0.04 0.89 0.60 2ortA1 GLU 357 H -0.28 0.23 0.22 -0.55 8.60 8.21 2ortA1 GLU 357 HA -0.05 0.32 1.02 -0.75 4.29 4.82 2ortA1 GLU 357 HB2 -0.12 -0.07 0.10 -0.04 2.09 1.97 2ortA1 GLU 357 HB3 -0.06 0.04 -0.08 -0.04 1.99 1.85 2ortA1 GLU 357 HG2 -0.10 0.03 -0.22 -0.04 2.34 2.01 2ortA1 GLU 357 HG3 -0.11 -0.00 -0.43 -0.04 2.34 1.76 2ortA1 PHE 358 H 0.18 0.76 0.18 -0.55 8.34 8.90 2ortA1 PHE 358 HA 0.02 0.16 0.93 -0.75 4.62 4.98 2ortA1 PHE 358 HB2 0.02 -0.07 0.22 -0.04 3.15 3.28 2ortA1 PHE 358 HB3 0.03 0.09 0.02 -0.04 3.06 3.17 2ortA1 PHE 358 HD2 -0.06 0.31 -0.14 -0.04 7.28 7.35 2ortA1 PHE 358 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.08 2ortA1 PHE 358 HZ -0.14 -0.08 -0.05 -0.04 7.32 7.01 2ortA1 PRO 359 HA 0.09 0.06 0.33 -0.51 4.44 4.41 2ortA1 PRO 359 HB2 0.09 0.27 0.02 -0.04 2.28 2.61 2ortA1 PRO 359 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2ortA1 PRO 359 HG2 0.05 -0.08 0.04 -0.04 2.03 2.00 2ortA1 PRO 359 HG3 0.01 0.01 -0.05 -0.04 2.03 1.97 2ortA1 PRO 359 HD2 0.10 0.21 0.19 -0.04 3.68 4.14 2ortA1 PRO 359 HD3 -0.03 0.19 0.01 -0.04 3.65 3.77 2ortA1 ALA 360 H 0.21 0.07 -0.49 -0.55 8.40 7.65 2ortA1 ALA 360 HA 0.15 0.19 0.82 -0.75 4.34 4.75 2ortA1 ALA 360 HB3 0.18 -0.01 -0.24 -0.04 1.41 1.30 2ortA1 CYS 361 H 0.14 0.26 -0.08 -0.55 8.50 8.27 2ortA1 CYS 361 HA 0.11 0.35 0.86 -0.75 4.58 5.14 2ortA1 CYS 361 HB2 0.10 -0.04 0.01 -0.04 2.97 3.00 2ortA1 CYS 361 HB3 0.13 -0.00 -0.19 -0.04 2.97 2.87 2ortA1 PRO 362 HA -0.22 0.24 0.58 -0.51 4.44 4.53 2ortA1 PRO 362 HB2 -0.28 -0.01 -0.07 -0.04 2.28 1.88 2ortA1 PRO 362 HB3 -0.12 -0.01 0.11 -0.04 2.02 1.97 2ortA1 PRO 362 HG2 0.01 -0.06 0.06 -0.04 2.03 2.00 2ortA1 PRO 362 HG3 0.15 -0.03 0.01 -0.04 2.03 2.12 2ortA1 PRO 362 HD2 0.18 0.37 0.15 -0.04 3.68 4.35 2ortA1 PRO 362 HD3 0.26 0.03 0.04 -0.04 3.65 3.94 2ortA1 PHE 363 H -0.67 0.54 0.40 -0.55 8.34 8.05 2ortA1 PHE 363 HA 0.06 0.28 0.94 -0.75 4.62 5.14 2ortA1 PHE 363 HB2 -0.34 0.05 0.12 -0.04 3.15 2.94 2ortA1 PHE 363 HB3 -0.26 0.03 -0.06 -0.04 3.06 2.73 2ortA1 PHE 363 HD2 -0.42 0.12 -0.25 -0.04 7.28 6.69 2ortA1 PHE 363 HE2 -0.43 -0.04 -0.09 -0.04 7.38 6.78 2ortA1 PHE 363 HZ -0.35 -0.03 -0.05 -0.04 7.32 6.85 2ortA1 ASN 364 H 0.12 0.50 0.41 -0.55 8.53 9.01 2ortA1 ASN 364 HA -0.06 0.06 1.02 -0.75 4.76 5.02 2ortA1 ASN 364 HB2 -0.01 0.17 -0.03 -0.04 2.88 2.98 2ortA1 ASN 364 HB3 0.02 -0.13 -0.22 -0.04 2.79 2.42 2ortA1 ASN 364 HD21 0.12 0.36 -0.12 -0.04 7.03 7.35 2ortA1 ASN 364 HD22 0.07 0.41 -0.18 -0.04 7.74 8.00 2ortA1 GLY 365 H -0.10 0.29 0.15 -0.55 8.43 8.23 2ortA1 GLY 365 HA2 -0.30 0.18 0.63 -0.51 4.01 4.01 2ortA1 GLY 365 HA3 -0.36 -0.06 0.45 -0.51 4.01 3.53 2ortA1 TRP 366 H -0.66 0.18 0.16 -0.55 7.97 7.10 2ortA1 TRP 366 HA -0.12 0.22 0.61 -0.75 4.62 4.58 2ortA1 TRP 366 HB2 0.05 0.12 0.03 -0.04 3.23 3.39 2ortA1 TRP 366 HB3 0.02 0.10 -0.06 -0.04 3.23 3.25 2ortA1 TRP 366 HD1 0.04 0.25 -0.38 -0.04 7.22 7.09 2ortA1 TRP 366 HE1 0.03 -0.06 -0.17 -0.04 10.20 9.96 2ortA1 TRP 366 HE3 0.03 0.07 -0.38 -0.04 7.59 7.27 2ortA1 TRP 366 HZ2 0.05 -0.02 -0.06 -0.04 7.44 7.37 2ortA1 TRP 366 HZ3 0.05 0.01 -0.01 -0.04 7.13 7.13 2ortA1 TRP 366 HH2 0.06 0.01 0.02 -0.04 7.19 7.24 2ortA1 TYR 367 H 0.24 0.30 0.18 -0.55 8.29 8.46 2ortA1 TYR 367 HA 0.09 0.04 0.40 -0.75 4.56 4.33 2ortA1 TYR 367 HB2 -0.12 0.11 0.11 -0.04 3.06 3.11 2ortA1 TYR 367 HB3 -0.11 -0.20 0.03 -0.04 2.98 2.66 2ortA1 TYR 367 HD2 0.13 0.00 0.06 -0.04 7.15 7.31 2ortA1 TYR 367 HE2 0.30 0.07 0.01 -0.04 6.85 7.18 2ortA1 MET 368 H 0.18 0.10 0.21 -0.55 8.47 8.42 2ortA1 MET 368 HA 0.14 0.13 0.82 -0.75 4.52 4.86 2ortA1 MET 368 HB2 0.06 -0.05 0.18 -0.04 2.15 2.29 2ortA1 MET 368 HB3 0.04 0.08 0.03 -0.04 2.03 2.13 2ortA1 MET 368 HG2 0.07 -0.01 0.08 -0.04 2.63 2.73 2ortA1 MET 368 HG3 0.05 0.02 0.08 -0.04 2.56 2.67 2ortA1 MET 368 HE3 0.02 0.01 0.06 -0.04 2.10 2.16 2ortA1 GLY 369 H 0.00 0.00 0.01 -0.55 8.43 7.90 2ortA1 GLY 369 HA2 -0.20 0.05 0.09 -0.51 4.01 3.45 2ortA1 GLY 369 HA3 -0.08 0.28 0.66 -0.51 4.01 4.36 2ortA1 ASN 413 HA 0.05 0.01 0.16 -0.75 4.76 4.23 2ortA1 ASN 413 HB2 0.03 -0.00 0.05 -0.04 2.88 2.91 2ortA1 ASN 413 HB3 0.04 0.02 0.06 -0.04 2.79 2.86 2ortA1 ASN 413 HD21 0.00 0.02 0.07 -0.04 7.03 7.08 2ortA1 ASN 413 HD22 0.01 -0.05 0.14 -0.04 7.74 7.80 2ortA1 VAL 414 H 0.00 0.26 0.18 -0.55 8.24 8.13 2ortA1 VAL 414 HA -0.02 0.11 0.75 -0.75 4.13 4.21 2ortA1 VAL 414 HB -0.01 0.05 0.46 -0.04 2.12 2.58 2ortA1 VAL 414 HG13 -0.04 -0.07 0.25 -0.04 0.97 1.08 2ortA1 VAL 414 HG23 -0.03 0.04 -3.25 -0.04 0.95 -2.33 2ortA1 ALA 415 H -0.01 0.39 0.17 -0.55 8.40 8.41 2ortA1 ALA 415 HA 0.03 0.12 0.56 -0.75 4.34 4.30 2ortA1 ALA 415 HB3 -0.03 0.13 0.10 -0.04 1.41 1.58 2ortA1 VAL 416 H -0.00 0.04 -0.44 -0.55 8.24 7.28 2ortA1 VAL 416 HA 0.12 0.14 0.41 -0.75 4.13 4.05 2ortA1 VAL 416 HB -0.07 -0.07 0.13 -0.04 2.12 2.07 2ortA1 VAL 416 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 2ortA1 VAL 416 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 2ortA1 LEU 417 H -0.00 0.17 -0.02 -0.55 8.37 7.98 2ortA1 LEU 417 HA 0.01 0.06 0.34 -0.75 4.35 4.00 2ortA1 LEU 417 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 2ortA1 LEU 417 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 2ortA1 LEU 417 HG -0.00 0.05 0.02 -0.04 1.64 1.67 2ortA1 LEU 417 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 2ortA1 LEU 417 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.84 2ortA1 HIS 418 H 0.13 0.08 -0.67 -0.55 8.41 7.41 2ortA1 HIS 418 HA 0.01 0.08 0.46 -0.75 4.63 4.42 2ortA1 HIS 418 HB2 -0.02 -0.01 0.04 -0.04 3.26 3.23 2ortA1 HIS 418 HB3 -0.03 0.09 0.11 -0.04 3.20 3.33 2ortA1 HIS 418 HD2 -0.11 0.16 0.01 -0.04 6.97 6.99 2ortA1 HIS 418 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2ortA1 SER 419 H 0.05 0.66 0.08 -0.55 8.46 8.71 2ortA1 SER 419 HA -0.26 0.04 0.39 -0.75 4.49 3.90 2ortA1 SER 419 HB2 0.06 -0.03 0.09 -0.04 3.95 4.02 2ortA1 SER 419 HB3 -0.09 0.07 -0.15 -0.04 3.93 3.72 2ortA1 PHE 420 H 0.27 0.67 -0.11 -0.55 8.34 8.62 2ortA1 PHE 420 HA -0.02 0.05 0.44 -0.75 4.62 4.33 2ortA1 PHE 420 HB2 -0.01 0.03 0.03 -0.04 3.15 3.16 2ortA1 PHE 420 HB3 0.01 0.18 -0.10 -0.04 3.06 3.11 2ortA1 PHE 420 HD2 0.03 0.13 -0.12 -0.04 7.28 7.28 2ortA1 PHE 420 HE2 0.15 0.04 -0.05 -0.04 7.38 7.48 2ortA1 PHE 420 HZ 0.04 0.09 -0.13 -0.04 7.32 7.28 2ortA1 GLN 421 H 0.10 0.39 -0.16 -0.55 8.47 8.25 2ortA1 GLN 421 HA 0.05 0.05 0.43 -0.75 4.36 4.14 2ortA1 GLN 421 HB2 0.04 0.12 0.23 -0.04 2.15 2.50 2ortA1 GLN 421 HB3 0.03 -0.06 0.06 -0.04 2.02 2.00 2ortA1 GLN 421 HG2 0.05 -0.09 0.07 -0.04 2.40 2.39 2ortA1 GLN 421 HG3 0.07 0.01 0.14 -0.04 2.39 2.57 2ortA1 GLN 421 HE21 0.05 -0.05 0.02 -0.04 6.97 6.94 2ortA1 GLN 421 HE22 0.04 -0.08 0.04 -0.04 7.69 7.65 2ortA1 LYS 422 H -0.13 0.57 -0.20 -0.55 8.42 8.11 2ortA1 LYS 422 HA -0.07 0.04 0.47 -0.75 4.32 4.00 2ortA1 LYS 422 HB2 -0.47 0.06 0.13 -0.04 1.87 1.56 2ortA1 LYS 422 HB3 -0.32 0.03 0.06 -0.04 1.79 1.52 2ortA1 LYS 422 HG2 -0.16 -0.06 0.01 -0.04 1.46 1.21 2ortA1 LYS 422 HG3 -0.11 0.01 0.01 -0.04 1.46 1.32 2ortA1 LYS 422 HD2 -0.04 0.06 0.16 -0.04 1.69 1.82 2ortA1 LYS 422 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2ortA1 LYS 422 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 2ortA1 LYS 422 HE3 -0.02 0.01 0.05 -0.04 2.99 3.00 2ortA1 GLN 423 H -0.10 0.34 -0.30 -0.55 8.47 7.87 2ortA1 GLN 423 HA -0.07 0.12 0.81 -0.75 4.36 4.46 2ortA1 GLN 423 HB2 -0.16 0.10 0.15 -0.04 2.15 2.20 2ortA1 GLN 423 HB3 -0.11 -0.04 0.15 -0.04 2.02 1.98 2ortA1 GLN 423 HG2 -0.09 -0.04 0.07 -0.04 2.40 2.30 2ortA1 GLN 423 HG3 -0.12 -0.05 -0.08 -0.04 2.39 2.10 2ortA1 GLN 423 HE21 -0.12 0.37 0.09 -0.04 6.97 7.27 2ortA1 GLN 423 HE22 -0.14 -0.08 0.08 -0.04 7.69 7.51 2ortA1 ASN 424 H -0.03 0.14 -0.63 -0.55 8.53 7.46 2ortA1 ASN 424 HA -0.00 -0.01 0.28 -0.75 4.76 4.28 2ortA1 ASN 424 HB2 -0.03 0.09 -0.37 -0.04 2.88 2.53 2ortA1 ASN 424 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 2ortA1 ASN 424 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 2ortA1 ASN 424 HD22 -0.03 0.03 -0.19 -0.04 7.74 7.51 2ortA1 VAL 425 H 0.01 0.53 -0.06 -0.55 8.24 8.17 2ortA1 VAL 425 HA 0.03 0.38 1.03 -0.75 4.13 4.81 2ortA1 VAL 425 HB -0.03 -0.15 0.09 -0.04 2.12 1.99 2ortA1 VAL 425 HG13 0.23 0.02 -0.02 -0.04 0.97 1.16 2ortA1 VAL 425 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.66 2ortA1 THR 426 H 0.02 0.51 0.30 -0.55 8.28 8.57 2ortA1 THR 426 HA -0.11 -0.05 0.31 -0.75 4.39 3.79 2ortA1 THR 426 HB -0.16 -0.02 0.19 -0.04 4.32 4.29 2ortA1 THR 426 HG23 -1.09 -0.01 -0.09 -0.04 1.22 -0.02 2ortA1 ILE 427 H -0.10 0.14 0.26 -0.55 8.25 8.00 2ortA1 ILE 427 HA 0.14 0.20 0.42 -0.75 4.18 4.19 2ortA1 ILE 427 HB -0.01 -0.00 -0.18 -0.04 1.89 1.66 2ortA1 ILE 427 HG12 0.02 0.06 0.02 -0.04 1.49 1.54 2ortA1 ILE 427 HG13 -0.01 -0.15 -0.22 -0.04 1.21 0.79 2ortA1 ILE 427 HG23 -0.15 0.02 -0.21 -0.04 0.93 0.56 2ortA1 ILE 427 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.75 2ortA1 MET 428 H 0.22 0.55 0.15 -0.55 8.47 8.84 2ortA1 MET 428 HA 0.18 0.07 0.54 -0.75 4.52 4.56 2ortA1 MET 428 HB2 0.48 0.08 0.09 -0.04 2.15 2.76 2ortA1 MET 428 HB3 0.17 -0.03 0.35 -0.04 2.03 2.48 2ortA1 MET 428 HG2 0.17 -0.03 0.02 -0.04 2.63 2.74 2ortA1 MET 428 HG3 0.11 -0.03 0.06 -0.04 2.56 2.66 2ortA1 MET 428 HE3 0.22 0.01 -0.06 -0.04 2.10 2.23 2ortA1 ASP 429 H -0.02 0.38 -0.20 -0.55 8.40 8.02 2ortA1 ASP 429 HA -0.10 0.21 0.71 -0.75 4.63 4.70 2ortA1 ASP 429 HB2 0.03 -0.10 0.20 -0.04 2.71 2.80 2ortA1 ASP 429 HB3 0.00 0.09 0.08 -0.04 2.70 2.83 2ortA1 HIS 430 H -0.02 0.18 0.17 -0.55 8.41 8.19 2ortA1 HIS 430 HA 0.04 0.15 0.33 -0.75 4.63 4.39 2ortA1 HIS 430 HB2 0.04 -0.03 0.16 -0.04 3.26 3.39 2ortA1 HIS 430 HB3 0.03 0.05 0.03 -0.04 3.20 3.27 2ortA1 HIS 430 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2ortA1 HIS 430 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 2ortA1 HIS 431 H 0.20 0.08 -0.09 -0.55 8.41 8.06 2ortA1 HIS 431 HA 0.05 0.10 0.44 -0.75 4.63 4.46 2ortA1 HIS 431 HB2 0.03 0.03 0.10 -0.04 3.26 3.39 2ortA1 HIS 431 HB3 0.01 -0.05 0.11 -0.04 3.20 3.23 2ortA1 HIS 431 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 2ortA1 HIS 431 HE1 -0.04 0.07 -0.04 -0.04 7.75 7.69 2ortA1 THR 432 H -0.05 0.06 -0.16 -0.55 8.28 7.58 2ortA1 THR 432 HA -0.39 0.06 0.43 -0.75 4.39 3.73 2ortA1 THR 432 HB -0.11 0.02 0.24 -0.04 4.32 4.44 2ortA1 THR 432 HG23 -0.50 0.01 -0.12 -0.04 1.22 0.58 2ortA1 ALA 433 H 0.02 0.62 -0.22 -0.55 8.40 8.27 2ortA1 ALA 433 HA 0.13 0.03 0.42 -0.75 4.34 4.17 2ortA1 ALA 433 HB3 0.05 0.04 0.05 -0.04 1.41 1.52 2ortA1 SER 434 H 0.05 0.60 -0.09 -0.55 8.46 8.48 2ortA1 SER 434 HA 0.09 0.03 0.34 -0.75 4.49 4.20 2ortA1 SER 434 HB2 0.08 0.02 0.14 -0.04 3.95 4.14 2ortA1 SER 434 HB3 0.07 0.03 0.17 -0.04 3.93 4.17 2ortA1 GLU 435 H -0.06 0.67 0.02 -0.55 8.60 8.68 2ortA1 GLU 435 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 2ortA1 GLU 435 HB2 -0.23 0.01 0.13 -0.04 2.09 1.95 2ortA1 GLU 435 HB3 -0.23 0.04 0.17 -0.04 1.99 1.93 2ortA1 GLU 435 HG2 -0.07 0.03 -0.17 -0.04 2.34 2.09 2ortA1 GLU 435 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 2ortA1 SER 436 H 0.03 0.68 -0.06 -0.55 8.46 8.56 2ortA1 SER 436 HA 0.09 0.01 0.41 -0.75 4.49 4.25 2ortA1 SER 436 HB2 0.36 -0.01 0.09 -0.04 3.95 4.35 2ortA1 SER 436 HB3 0.26 0.00 0.14 -0.04 3.93 4.29 2ortA1 PHE 437 H 0.22 0.52 -0.15 -0.55 8.34 8.37 2ortA1 PHE 437 HA -0.01 0.03 0.52 -0.75 4.62 4.40 2ortA1 PHE 437 HB2 -0.01 0.03 0.11 -0.04 3.15 3.25 2ortA1 PHE 437 HB3 0.01 0.08 0.12 -0.04 3.06 3.23 2ortA1 PHE 437 HD2 -0.05 0.01 -0.13 -0.04 7.28 7.07 2ortA1 PHE 437 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2ortA1 PHE 437 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2ortA1 MET 438 H 0.12 0.57 -0.20 -0.55 8.47 8.41 2ortA1 MET 438 HA -0.03 -0.02 0.42 -0.75 4.52 4.15 2ortA1 MET 438 HB2 0.07 0.02 0.12 -0.04 2.15 2.32 2ortA1 MET 438 HB3 0.02 0.16 0.27 -0.04 2.03 2.44 2ortA1 MET 438 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.53 2ortA1 MET 438 HG3 -0.02 -0.01 -0.22 -0.04 2.56 2.28 2ortA1 MET 438 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.08 2ortA1 LYS 439 H -0.01 0.69 0.01 -0.55 8.42 8.56 2ortA1 LYS 439 HA -0.06 -0.02 0.42 -0.75 4.32 3.90 2ortA1 LYS 439 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 2ortA1 LYS 439 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 2ortA1 LYS 439 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2ortA1 LYS 439 HG3 -0.00 0.13 0.08 -0.04 1.46 1.62 2ortA1 LYS 439 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2ortA1 LYS 439 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2ortA1 LYS 439 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2ortA1 LYS 439 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2ortA1 HIS 440 H -0.05 0.69 -0.10 -0.55 8.41 8.40 2ortA1 HIS 440 HA -0.31 -0.03 0.41 -0.75 4.63 3.94 2ortA1 HIS 440 HB2 -0.30 -0.03 0.17 -0.04 3.26 3.06 2ortA1 HIS 440 HB3 -0.46 0.12 0.26 -0.04 3.20 3.07 2ortA1 HIS 440 HD2 -0.76 0.00 -0.04 -0.04 6.97 6.14 2ortA1 HIS 440 HE1 -2.97 0.02 -0.03 -0.04 7.75 4.73 2ortA1 MET 441 H -0.40 0.59 -0.24 -0.55 8.47 7.87 2ortA1 MET 441 HA -0.58 0.02 0.26 -0.75 4.52 3.47 2ortA1 MET 441 HB2 -0.58 0.19 0.17 -0.04 2.15 1.90 2ortA1 MET 441 HB3 -0.24 -0.02 0.02 -0.04 2.03 1.75 2ortA1 MET 441 HG2 -0.17 -0.07 0.01 -0.04 2.63 2.35 2ortA1 MET 441 HG3 -0.20 -0.04 0.02 -0.04 2.56 2.30 2ortA1 MET 441 HE3 -0.13 -0.01 0.01 -0.04 2.10 1.92 2ortA1 GLN 442 H -0.23 0.42 -0.22 -0.55 8.47 7.90 2ortA1 GLN 442 HA -0.18 0.03 0.57 -0.75 4.36 4.02 2ortA1 GLN 442 HB2 -0.11 0.13 0.14 -0.04 2.15 2.27 2ortA1 GLN 442 HB3 -0.07 -0.10 0.07 -0.04 2.02 1.88 2ortA1 GLN 442 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.26 2ortA1 GLN 442 HG3 -0.09 0.22 0.05 -0.04 2.39 2.53 2ortA1 GLN 442 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.84 2ortA1 GLN 442 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2ortA1 ASN 443 H -0.33 0.44 -0.33 -0.55 8.53 7.76 2ortA1 ASN 443 HA -0.33 -0.04 0.56 -0.75 4.76 4.19 2ortA1 ASN 443 HB2 -0.47 0.28 0.23 -0.04 2.88 2.88 2ortA1 ASN 443 HB3 -0.29 -0.10 0.21 -0.04 2.79 2.56 2ortA1 ASN 443 HD21 -0.05 -0.07 -0.11 -0.04 7.03 6.76 2ortA1 ASN 443 HD22 -0.15 -0.03 -0.11 -0.04 7.74 7.41 2ortA1 GLU 444 H -0.68 0.78 -0.60 -0.55 8.60 7.56 2ortA1 GLU 444 HA -0.53 -0.01 0.45 -0.75 4.29 3.44 2ortA1 GLU 444 HB2 -0.36 0.11 -0.10 -0.04 2.09 1.70 2ortA1 GLU 444 HB3 -0.31 0.17 0.02 -0.04 1.99 1.83 2ortA1 GLU 444 HG2 -0.15 -0.06 -0.17 -0.04 2.34 1.92 2ortA1 GLU 444 HG3 -0.16 -0.06 0.07 -0.04 2.34 2.16 2ortA1 TYR 445 H -0.16 0.21 0.04 -0.55 8.29 7.82 2ortA1 TYR 445 HA -0.04 0.27 0.77 -0.75 4.56 4.82 2ortA1 TYR 445 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.04 2ortA1 TYR 445 HB3 -0.02 -0.01 0.04 -0.04 2.98 2.95 2ortA1 TYR 445 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 2ortA1 TYR 445 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.75 2ortA1 VAL 478 HA -0.11 -0.09 0.19 -0.75 4.13 3.37 2ortA1 VAL 478 HB 0.01 -0.05 -0.02 -0.04 2.12 2.01 2ortA1 VAL 478 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.63 2ortA1 VAL 478 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2ortA1 LEU 479 H -0.27 0.09 0.07 -0.55 8.37 7.72 2ortA1 LEU 479 HA -0.03 0.13 0.87 -0.75 4.35 4.56 2ortA1 LEU 479 HB2 -0.19 -0.04 0.12 -0.04 1.64 1.50 2ortA1 LEU 479 HB3 0.06 0.11 -0.00 -0.04 1.64 1.77 2ortA1 LEU 479 HG -0.06 -0.06 -0.04 -0.04 1.64 1.44 2ortA1 LEU 479 HD13 0.08 0.01 0.06 -0.04 0.93 1.04 2ortA1 LEU 479 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2ortA1 SER 480 H 0.01 0.32 0.12 -0.55 8.46 8.36 2ortA1 SER 480 HA 0.04 0.03 0.31 -0.75 4.49 4.13 2ortA1 SER 480 HB2 0.04 0.08 -0.30 -0.04 3.95 3.74 2ortA1 SER 480 HB3 0.08 -0.00 -0.05 -0.04 3.93 3.92 2ortA1 PRO 481 HA -0.03 0.10 0.40 -0.51 4.44 4.40 2ortA1 PRO 481 HB2 -0.23 0.05 -0.01 -0.04 2.28 2.06 2ortA1 PRO 481 HB3 -0.19 0.12 0.18 -0.04 2.02 2.09 2ortA1 PRO 481 HG2 -0.09 0.02 0.13 -0.04 2.03 2.04 2ortA1 PRO 481 HG3 -0.10 -0.13 0.11 -0.04 2.03 1.87 2ortA1 PRO 481 HD2 -0.09 0.10 0.28 -0.04 3.68 3.93 2ortA1 PRO 481 HD3 0.14 0.10 0.11 -0.04 3.65 3.96 2ortA1 PHE 482 H -0.10 0.44 0.30 -0.55 8.34 8.42 2ortA1 PHE 482 HA -0.33 0.18 0.76 -0.75 4.62 4.48 2ortA1 PHE 482 HB2 -0.21 0.18 -0.48 -0.04 3.15 2.61 2ortA1 PHE 482 HB3 -0.39 -0.10 -0.09 -0.04 3.06 2.44 2ortA1 PHE 482 HD2 -0.90 -0.02 -0.23 -0.04 7.28 6.09 2ortA1 PHE 482 HE2 -0.26 0.03 0.09 -0.04 7.38 7.19 2ortA1 PHE 482 HZ -0.12 -0.10 0.08 -0.04 7.32 7.14 2ortA1 TYR 483 H -0.90 0.25 0.11 -0.55 8.29 7.20 2ortA1 TYR 483 HA -0.11 0.27 0.94 -0.75 4.56 4.91 2ortA1 TYR 483 HB2 -0.48 -0.02 0.11 -0.04 3.06 2.64 2ortA1 TYR 483 HB3 -0.21 -0.01 -0.06 -0.04 2.98 2.66 2ortA1 TYR 483 HD2 -0.22 0.07 -0.23 -0.04 7.15 6.73 2ortA1 TYR 483 HE2 -0.19 0.01 -0.21 -0.04 6.85 6.42 2ortA1 TYR 484 H 0.23 0.73 0.35 -0.55 8.29 9.05 2ortA1 TYR 484 HA 0.09 0.21 0.92 -0.75 4.56 5.03 2ortA1 TYR 484 HB2 0.07 -0.03 0.08 -0.04 3.06 3.14 2ortA1 TYR 484 HB3 0.09 0.06 0.02 -0.04 2.98 3.11 2ortA1 TYR 484 HD2 0.12 0.01 -0.35 -0.04 7.15 6.89 2ortA1 TYR 484 HE2 -0.01 0.05 -0.08 -0.04 6.85 6.76 2ortA1 TYR 485 H 0.21 0.58 0.37 -0.55 8.29 8.90 2ortA1 TYR 485 HA 0.07 0.08 0.77 -0.75 4.56 4.72 2ortA1 TYR 485 HB2 0.08 -0.03 0.02 -0.04 3.06 3.09 2ortA1 TYR 485 HB3 0.02 0.02 0.10 -0.04 2.98 3.09 2ortA1 TYR 485 HD2 0.06 0.04 0.04 -0.04 7.15 7.24 2ortA1 TYR 485 HE2 0.04 -0.02 0.01 -0.04 6.85 6.83 2ortA1 GLN 486 H 0.11 0.20 0.19 -0.55 8.47 8.43 2ortA1 GLN 486 HA 0.02 0.21 0.82 -0.75 4.36 4.66 2ortA1 GLN 486 HB2 -0.04 0.07 0.01 -0.04 2.15 2.15 2ortA1 GLN 486 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.99 2ortA1 GLN 486 HG2 0.03 0.11 -0.10 -0.04 2.40 2.39 2ortA1 GLN 486 HG3 0.05 -0.05 -0.27 -0.04 2.39 2.08 2ortA1 GLN 486 HE21 0.04 0.45 0.02 -0.04 6.97 7.43 2ortA1 GLN 486 HE22 0.03 0.09 -0.44 -0.04 7.69 7.33 2ortA1 ILE 487 H -0.09 0.18 0.05 -0.55 8.25 7.84 2ortA1 ILE 487 HA -0.15 0.05 0.70 -0.75 4.18 4.02 2ortA1 ILE 487 HB -0.16 0.02 0.02 -0.04 1.89 1.74 2ortA1 ILE 487 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.30 2ortA1 ILE 487 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.09 2ortA1 ILE 487 HG23 -0.20 0.03 -0.12 -0.04 0.93 0.61 2ortA1 ILE 487 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 2ortA1 GLU 488 H -0.37 0.09 0.12 -0.55 8.60 7.89 2ortA1 GLU 488 HA -0.71 0.19 0.36 -0.75 4.29 3.37 2ortA1 GLU 488 HB2 -0.92 -0.04 0.14 -0.04 2.09 1.23 2ortA1 GLU 488 HB3 -2.70 -0.05 0.03 -0.04 1.99 -0.77 2ortA1 GLU 488 HG2 -0.63 0.05 0.06 -0.04 2.34 1.78 2ortA1 GLU 488 HG3 -0.39 0.05 0.11 -0.04 2.34 2.07 2ortA1 PRO 489 HA -0.52 0.12 0.18 -0.51 4.44 3.72 2ortA1 PRO 489 HB2 -1.51 0.01 -0.06 -0.04 2.28 0.68 2ortA1 PRO 489 HB3 -0.57 0.11 0.04 -0.04 2.02 1.55 2ortA1 PRO 489 HG2 -1.56 -0.05 0.04 -0.04 2.03 0.42 2ortA1 PRO 489 HG3 -0.73 0.16 -0.02 -0.04 2.03 1.39 2ortA1 PRO 489 HD2 -0.89 0.06 0.20 -0.04 3.68 3.00 2ortA1 PRO 489 HD3 -0.51 0.26 0.19 -0.04 3.65 3.55 2ortA1 TRP 490 H -0.79 0.13 -0.22 -0.55 7.97 6.54 2ortA1 TRP 490 HA -0.30 0.13 0.55 -0.75 4.62 4.24 2ortA1 TRP 490 HB2 0.27 0.04 0.05 -0.04 3.23 3.55 2ortA1 TRP 490 HB3 0.12 0.01 0.04 -0.04 3.23 3.36 2ortA1 TRP 490 HD1 0.07 0.04 -0.26 -0.04 7.22 7.03 2ortA1 TRP 490 HE1 0.05 -0.01 -0.07 -0.04 10.20 10.13 2ortA1 TRP 490 HE3 -0.10 -0.01 0.01 -0.04 7.59 7.45 2ortA1 TRP 490 HZ2 0.06 -0.03 -0.01 -0.04 7.44 7.42 2ortA1 TRP 490 HZ3 0.12 0.41 0.10 -0.04 7.13 7.72 2ortA1 TRP 490 HH2 0.03 -0.01 0.03 -0.04 7.19 7.20 2ortA1 LYS 491 H -0.66 0.42 -0.32 -0.55 8.42 7.31 2ortA1 LYS 491 HA 0.04 0.11 0.65 -0.75 4.32 4.37 2ortA1 LYS 491 HB2 -0.34 0.19 0.03 -0.04 1.87 1.71 2ortA1 LYS 491 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.64 2ortA1 LYS 491 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 2ortA1 LYS 491 HG3 -0.69 -0.08 -0.04 -0.04 1.46 0.60 2ortA1 LYS 491 HD2 -0.23 -0.04 0.02 -0.04 1.69 1.40 2ortA1 LYS 491 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 2ortA1 LYS 491 HE2 0.13 0.01 -0.02 -0.04 2.99 3.07 2ortA1 LYS 491 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2ortA1 THR 492 H -0.20 0.20 -0.33 -0.55 8.28 7.40 2ortA1 THR 492 HA -0.05 0.22 0.93 -0.75 4.39 4.73 2ortA1 THR 492 HB -0.08 -0.03 0.03 -0.04 4.32 4.20 2ortA1 THR 492 HG23 -0.14 -0.01 -0.22 -0.04 1.22 0.81 2ortA1 HIS 493 H -0.00 0.20 -0.01 -0.55 8.41 8.06 2ortA1 HIS 493 HA -0.12 0.04 0.35 -0.75 4.63 4.14 2ortA1 HIS 493 HB2 -0.11 0.08 0.04 -0.04 3.26 3.22 2ortA1 HIS 493 HB3 -0.13 -0.06 0.07 -0.04 3.20 3.04 2ortA1 HIS 493 HD2 -2.55 -0.07 -0.22 -0.04 6.97 4.08 2ortA1 HIS 493 HE1 -0.18 0.26 -0.25 -0.04 7.75 7.54 2ortA1 ILE 494 H -0.48 0.19 0.14 -0.55 8.25 7.54 2ortA1 ILE 494 HA -0.13 0.11 0.76 -0.75 4.18 4.17 2ortA1 ILE 494 HB -0.22 -0.00 0.17 -0.04 1.89 1.80 2ortA1 ILE 494 HG12 -0.06 0.02 -0.05 -0.04 1.49 1.35 2ortA1 ILE 494 HG13 -0.13 0.09 0.05 -0.04 1.21 1.18 2ortA1 ILE 494 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.72 2ortA1 ILE 494 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.78 2ortA1 TRP 495 H 0.18 0.19 0.06 -0.55 7.97 7.85 2ortA1 TRP 495 HA -0.01 0.06 0.36 -0.75 4.62 4.27 2ortA1 TRP 495 HB2 0.03 -0.01 0.07 -0.04 3.23 3.28 2ortA1 TRP 495 HB3 0.06 -0.09 -0.25 -0.04 3.23 2.91 2ortA1 TRP 495 HD1 0.10 0.04 0.05 -0.04 7.22 7.37 2ortA1 TRP 495 HE1 0.31 0.07 0.01 -0.04 10.20 10.55 2ortA1 TRP 495 HE3 0.11 0.10 0.02 -0.04 7.59 7.77 2ortA1 TRP 495 HZ2 0.47 -0.03 -0.02 -0.04 7.44 7.82 2ortA1 TRP 495 HZ3 -0.07 0.07 0.04 -0.04 7.13 7.13 2ortA1 TRP 495 HH2 -0.11 -0.00 -0.03 -0.04 7.19 7.00 2ortA1 GLN 496 H 0.11 0.19 0.20 -0.55 8.47 8.43 2ortA1 GLN 496 HA 0.06 0.16 0.76 -0.75 4.36 4.59 2ortA1 GLN 496 HB2 0.04 -0.03 0.18 -0.04 2.15 2.30 2ortA1 GLN 496 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 2ortA1 GLN 496 HG2 0.09 -0.07 0.17 -0.04 2.40 2.54 2ortA1 GLN 496 HG3 0.03 -0.05 0.08 -0.04 2.39 2.42 2ortA1 GLN 496 HE21 -0.00 0.26 0.08 -0.04 6.97 7.27 2ortA1 GLN 496 HE22 0.06 -0.27 0.06 -0.04 7.69 7.50 2ortA1 ASN 497 H 0.33 0.02 -0.41 -0.55 8.53 7.92 2ortA1 ASN 497 HA 0.09 0.02 0.27 -0.75 4.76 4.39 2ortA1 ASN 497 HB2 0.10 0.05 -0.30 -0.04 2.88 2.68 2ortA1 ASN 497 HB3 0.12 -0.01 0.07 -0.04 2.79 2.93 2ortA1 ASN 497 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 2ortA1 ASN 497 HD22 0.04 -0.04 0.03 -0.04 7.74 7.72 2ortA1 GLU 498 H 0.03 0.13 -0.03 -0.55 8.60 8.18 2ortA1 GLU 498 HA -0.25 0.30 0.76 -0.75 4.29 4.34 2ortA1 GLU 498 HB2 -0.35 0.06 0.06 -0.04 2.09 1.82 2ortA1 GLU 498 HB3 -0.34 0.01 -0.05 -0.04 1.99 1.58 2ortA1 GLU 498 HG2 -0.05 0.04 0.00 -0.04 2.34 2.29 2ortA1 GLU 498 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27