REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l02_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKKIVGANA GKVWHALNEA DGISIPELAR KVNLSVESTA LAVGWLAREN DATA SEQUENCE KVVIERKNGL IEIYNEGHFD FSFGLEHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.058 0.000 1.302 2 D N 2.205 122.554 120.400 -0.085 0.000 2.126 2 D HA -0.402 4.178 4.640 -0.101 0.000 0.190 2 D C 1.364 177.538 176.300 -0.211 0.000 1.001 2 D CA 3.162 57.096 54.000 -0.110 0.000 0.841 2 D CB -0.898 39.863 40.800 -0.065 0.000 0.949 2 D HN 0.467 8.800 8.370 -0.060 0.000 0.446 3 K N -1.820 118.436 120.400 -0.240 0.000 2.211 3 K HA -0.253 3.613 4.320 -0.758 0.000 0.203 3 K C 2.530 178.813 176.600 -0.529 0.000 1.050 3 K CA 2.505 58.496 56.287 -0.493 0.000 0.945 3 K CB -0.249 32.087 32.500 -0.272 0.000 0.732 3 K HN 0.198 8.358 8.250 -0.149 0.000 0.451 4 K N -0.234 119.996 120.400 -0.284 0.000 2.025 4 K HA -0.225 3.971 4.320 -0.206 0.000 0.207 4 K C 2.433 178.897 176.600 -0.228 0.000 1.049 4 K CA 2.310 58.469 56.287 -0.213 0.000 0.933 4 K CB -0.369 32.058 32.500 -0.122 0.000 0.714 4 K HN -0.630 7.382 8.250 -0.208 0.113 0.438 5 I N -0.506 119.938 120.570 -0.209 0.000 2.113 5 I HA -0.423 3.669 4.170 -0.129 0.000 0.238 5 I C 1.895 177.880 176.117 -0.221 0.000 1.070 5 I CA 4.074 65.272 61.300 -0.170 0.000 1.332 5 I CB 0.061 37.986 38.000 -0.125 0.000 1.044 5 I HN -0.255 7.839 8.210 -0.193 0.000 0.402 6 V N -3.676 116.044 119.914 -0.322 0.000 2.626 6 V HA -0.366 3.640 4.120 -0.190 0.000 0.252 6 V C 1.866 177.622 176.094 -0.564 0.000 1.067 6 V CA 3.246 65.330 62.300 -0.361 0.000 1.081 6 V CB -0.608 31.008 31.823 -0.345 0.000 0.686 6 V HN 0.020 8.008 8.190 -0.337 0.000 0.468 7 G N -0.733 107.580 108.800 -0.812 0.000 2.402 7 G HA2 -0.358 3.102 3.960 -0.834 0.000 0.216 7 G HA3 -0.358 3.360 3.960 -0.506 -0.061 0.216 7 G C 0.386 175.183 174.900 -0.172 0.000 1.162 7 G CA 1.910 46.645 45.100 -0.608 0.000 0.777 7 G HN -0.313 7.487 8.290 -0.785 0.019 0.539 8 A N 1.551 124.279 122.820 -0.153 0.000 1.855 8 A HA -0.234 4.064 4.320 -0.037 0.000 0.215 8 A C 2.101 179.671 177.584 -0.023 0.000 1.191 8 A CA 2.884 54.882 52.037 -0.065 0.000 0.613 8 A CB -0.440 18.518 19.000 -0.069 0.000 0.829 8 A HN -0.447 7.576 8.150 -0.211 0.000 0.442 9 N N -2.189 116.487 118.700 -0.039 0.000 2.309 9 N HA -0.303 4.447 4.740 0.017 0.000 0.182 9 N C 1.887 177.439 175.510 0.070 0.000 1.018 9 N CA 2.436 55.490 53.050 0.008 0.000 0.876 9 N CB -0.393 38.088 38.487 -0.010 0.000 0.972 9 N HN -0.271 8.056 8.380 -0.088 0.000 0.434 10 A N 0.156 123.031 122.820 0.092 0.000 1.968 10 A HA -0.119 4.331 4.320 0.216 0.000 0.217 10 A C 1.543 179.272 177.584 0.241 0.000 1.169 10 A CA 2.665 54.830 52.037 0.213 0.000 0.638 10 A CB -0.570 18.655 19.000 0.376 0.000 0.812 10 A HN -0.046 8.089 8.150 0.021 0.027 0.446 11 G N -1.925 106.980 108.800 0.175 0.000 2.422 11 G HA2 -0.393 3.691 3.960 0.206 0.000 0.218 11 G HA3 -0.393 3.639 3.960 0.119 0.000 0.218 11 G C 1.129 176.169 174.900 0.234 0.000 1.146 11 G CA 1.726 46.937 45.100 0.184 0.000 0.769 11 G HN -0.417 7.946 8.290 0.122 0.000 0.547 12 K N 2.074 122.569 120.400 0.159 0.000 2.001 12 K HA -0.237 4.153 4.320 0.116 0.000 0.208 12 K C 1.913 178.630 176.600 0.196 0.000 1.048 12 K CA 3.179 59.550 56.287 0.140 0.000 0.932 12 K CB 0.122 32.665 32.500 0.071 0.000 0.715 12 K HN -0.705 7.616 8.250 0.118 0.000 0.437 13 V N -3.130 116.895 119.914 0.185 0.000 2.515 13 V HA -0.202 3.992 4.120 0.122 0.000 0.250 13 V C 1.418 177.632 176.094 0.199 0.000 1.058 13 V CA 3.095 65.493 62.300 0.164 0.000 1.064 13 V CB -0.941 30.967 31.823 0.141 0.000 0.675 13 V HN -0.429 7.864 8.190 0.173 0.000 0.461 14 W N 1.143 122.504 121.300 0.100 0.000 2.436 14 W HA -0.411 4.288 4.660 0.066 0.000 0.284 14 W C 0.857 177.429 176.519 0.088 0.000 1.225 14 W CA 4.982 62.380 57.345 0.088 0.000 1.271 14 W CB 0.366 29.884 29.460 0.096 0.000 1.114 14 W HN -0.064 8.367 8.180 0.418 0.000 0.559 15 H N 0.240 119.480 119.070 0.284 0.000 2.352 15 H HA -0.502 4.160 4.556 0.176 0.000 0.299 15 H C 1.863 177.175 175.328 -0.026 0.000 1.097 15 H CA 4.328 60.459 56.048 0.138 0.000 1.311 15 H CB 0.042 29.894 29.762 0.150 0.000 1.377 15 H HN -0.393 8.201 8.280 0.524 0.000 0.504 16 A N -2.202 120.633 122.820 0.025 0.000 1.969 16 A HA -0.243 4.029 4.320 -0.079 0.000 0.218 16 A C 2.091 179.573 177.584 -0.171 0.000 1.169 16 A CA 2.652 54.653 52.037 -0.061 0.000 0.635 16 A CB -0.677 18.333 19.000 0.017 0.000 0.810 16 A HN -0.544 7.703 8.150 0.163 0.000 0.445 17 L N -2.677 118.401 121.223 -0.242 0.000 2.156 17 L HA -0.386 3.959 4.340 -0.238 -0.148 0.208 17 L C 1.775 178.367 176.870 -0.464 0.000 1.095 17 L CA 1.927 56.558 54.840 -0.347 0.000 0.770 17 L CB -0.469 41.324 42.059 -0.442 0.000 0.914 17 L HN -0.570 7.439 8.230 -0.193 0.105 0.439 18 N N -2.508 115.820 118.700 -0.621 0.000 2.223 18 N HA -0.272 4.071 4.740 -0.661 0.000 0.185 18 N C 1.405 176.713 175.510 -0.338 0.000 1.016 18 N CA 2.921 55.623 53.050 -0.580 0.000 0.863 18 N CB 0.160 38.316 38.487 -0.553 0.000 0.983 18 N HN -0.227 7.686 8.380 -0.616 0.097 0.429 19 E N -3.611 116.411 120.200 -0.296 0.000 2.372 19 E HA 0.100 4.350 4.350 -0.166 0.000 0.201 19 E C -0.856 175.661 176.600 -0.138 0.000 0.938 19 E CA 0.307 56.589 56.400 -0.197 0.000 0.944 19 E CB 1.940 31.518 29.700 -0.203 0.000 0.937 19 E HN -0.652 7.478 8.360 -0.332 0.031 0.495 20 A N 1.675 124.406 122.820 -0.148 0.000 2.771 20 A HA 0.189 4.460 4.320 -0.082 0.000 0.301 20 A C -1.899 175.608 177.584 -0.128 0.000 1.194 20 A CA -0.343 51.630 52.037 -0.107 0.000 0.837 20 A CB 0.985 19.936 19.000 -0.082 0.000 1.438 20 A HN -0.395 7.557 8.150 -0.191 0.084 0.436 21 D N 2.876 123.200 120.400 -0.127 0.000 2.549 21 D HA 0.010 4.541 4.640 -0.182 0.000 0.270 21 D C 0.514 176.624 176.300 -0.317 0.000 1.181 21 D CA -1.432 52.464 54.000 -0.173 0.000 1.070 21 D CB 1.792 42.526 40.800 -0.110 0.000 1.154 21 D HN -0.167 8.153 8.370 -0.083 0.000 0.602 22 G N -1.365 107.061 108.800 -0.623 0.000 2.153 22 G HA2 -0.404 2.543 3.960 -1.689 0.000 0.252 22 G HA3 -0.404 2.593 3.960 -1.605 0.000 0.252 22 G C -0.665 173.929 174.900 -0.510 0.000 0.994 22 G CA 0.545 44.923 45.100 -1.204 0.000 0.698 22 G HN 0.180 8.109 8.290 -0.463 0.082 0.521 23 I N -1.082 119.314 120.570 -0.290 0.000 2.577 23 I HA 0.258 4.346 4.170 -0.135 0.000 0.300 23 I C -1.035 175.021 176.117 -0.102 0.000 0.990 23 I CA -1.920 59.289 61.300 -0.152 0.000 1.283 23 I CB 2.262 40.197 38.000 -0.108 0.000 1.411 23 I HN -0.524 7.475 8.210 -0.282 0.043 0.515 24 S N 5.300 120.965 115.700 -0.059 0.000 2.572 24 S HA 0.070 4.526 4.470 -0.024 0.000 0.279 24 S C 1.448 176.038 174.600 -0.017 0.000 1.341 24 S CA 0.767 58.950 58.200 -0.028 0.000 1.043 24 S CB 0.719 63.910 63.200 -0.015 0.000 0.887 24 S HN 0.161 8.438 8.310 -0.056 0.000 0.516 25 I N 3.303 123.871 120.570 -0.002 0.000 2.151 25 I HA -0.262 3.914 4.170 0.010 0.000 0.243 25 I C -0.318 175.804 176.117 0.008 0.000 1.080 25 I CA 3.954 65.259 61.300 0.009 0.000 1.339 25 I CB -3.191 34.821 38.000 0.020 0.000 1.039 25 I HN 0.975 9.186 8.210 0.002 0.000 0.409 26 P HA -0.177 4.248 4.420 0.010 0.000 0.219 26 P C 1.664 178.966 177.300 0.003 0.000 1.150 26 P CA 2.840 65.944 63.100 0.007 0.000 0.814 26 P CB -0.630 31.073 31.700 0.006 0.000 0.787 27 E N -0.995 119.203 120.200 -0.002 0.000 2.046 27 E HA -0.220 4.127 4.350 -0.004 0.000 0.190 27 E C 2.506 179.103 176.600 -0.005 0.000 0.982 27 E CA 2.556 58.952 56.400 -0.006 0.000 0.800 27 E CB -0.885 28.806 29.700 -0.014 0.000 0.756 27 E HN -0.708 7.622 8.360 -0.004 0.028 0.449 28 L N 0.042 121.261 121.223 -0.007 0.000 2.079 28 L HA -0.384 3.952 4.340 -0.007 0.000 0.210 28 L C 1.375 178.252 176.870 0.012 0.000 1.081 28 L CA 2.940 57.779 54.840 -0.002 0.000 0.752 28 L CB -0.554 41.502 42.059 -0.004 0.000 0.896 28 L HN -0.186 8.037 8.230 -0.011 0.000 0.433 29 A N -1.190 121.638 122.820 0.014 0.000 1.902 29 A HA -0.272 4.063 4.320 0.024 0.000 0.217 29 A C 1.929 179.522 177.584 0.015 0.000 1.181 29 A CA 2.830 54.878 52.037 0.018 0.000 0.623 29 A CB -0.730 18.280 19.000 0.016 0.000 0.818 29 A HN 0.093 8.144 8.150 0.010 0.105 0.443 30 R N -2.799 117.708 120.500 0.011 0.000 2.096 30 R HA -0.321 4.024 4.340 0.009 0.000 0.235 30 R C 2.448 178.754 176.300 0.011 0.000 1.127 30 R CA 2.856 58.961 56.100 0.009 0.000 0.968 30 R CB -0.102 30.201 30.300 0.006 0.000 0.861 30 R HN -0.496 7.779 8.270 0.008 0.000 0.440 31 K N -1.359 119.049 120.400 0.012 0.000 2.025 31 K HA -0.221 4.108 4.320 0.015 0.000 0.207 31 K C 1.808 178.424 176.600 0.027 0.000 1.049 31 K CA 2.707 59.005 56.287 0.017 0.000 0.933 31 K CB 0.244 32.752 32.500 0.014 0.000 0.714 31 K HN -0.652 7.521 8.250 0.010 0.083 0.438 32 V N -8.173 111.759 119.914 0.031 0.000 3.577 32 V HA 0.078 4.225 4.120 0.046 0.000 0.294 32 V C -0.963 175.147 176.094 0.027 0.000 1.317 32 V CA -1.281 61.042 62.300 0.039 0.000 1.169 32 V CB -0.539 31.315 31.823 0.051 0.000 1.011 32 V HN -0.494 7.712 8.190 0.027 0.000 0.426 33 N N -4.004 114.708 118.700 0.020 0.000 2.753 33 N HA -0.372 4.375 4.740 0.012 0.000 0.251 33 N C -0.697 174.820 175.510 0.012 0.000 1.097 33 N CA 1.703 54.761 53.050 0.014 0.000 0.786 33 N CB -1.025 37.468 38.487 0.011 0.000 1.137 33 N HN -0.546 7.757 8.380 0.020 0.089 0.566 34 L N -4.302 116.931 121.223 0.016 0.000 2.331 34 L HA 0.290 4.637 4.340 0.011 0.000 0.268 34 L C -1.130 175.748 176.870 0.014 0.000 1.015 34 L CA -1.872 52.977 54.840 0.015 0.000 0.807 34 L CB 2.202 44.274 42.059 0.021 0.000 1.293 34 L HN -0.623 7.560 8.230 0.020 0.060 0.451 35 S N -1.581 114.127 115.700 0.013 0.000 2.645 35 S HA -0.032 4.445 4.470 0.011 0.000 0.266 35 S C 1.352 175.962 174.600 0.016 0.000 1.258 35 S CA -1.009 57.199 58.200 0.013 0.000 0.990 35 S CB 1.281 64.487 63.200 0.010 0.000 0.967 35 S HN -0.025 8.291 8.310 0.011 0.000 0.556 36 V N 3.537 123.461 119.914 0.015 0.000 2.282 36 V HA -0.426 3.706 4.120 0.019 0.000 0.249 36 V C 1.582 177.690 176.094 0.022 0.000 1.057 36 V CA 4.123 66.433 62.300 0.018 0.000 1.032 36 V CB 0.059 31.891 31.823 0.015 0.000 0.645 36 V HN 0.438 8.635 8.190 0.013 0.000 0.447 37 E N -0.554 119.658 120.200 0.020 0.000 2.038 37 E HA -0.365 4.000 4.350 0.025 0.000 0.195 37 E C 2.442 179.057 176.600 0.026 0.000 1.000 37 E CA 3.437 59.850 56.400 0.022 0.000 0.803 37 E CB -0.697 29.013 29.700 0.017 0.000 0.750 37 E HN -0.155 8.215 8.360 0.017 0.000 0.448 38 S N -0.759 114.954 115.700 0.022 0.000 2.383 38 S HA -0.245 4.237 4.470 0.019 0.000 0.229 38 S C 2.328 176.949 174.600 0.035 0.000 1.030 38 S CA 3.032 61.245 58.200 0.022 0.000 1.002 38 S CB -0.251 62.958 63.200 0.014 0.000 0.829 38 S HN -0.066 8.255 8.310 0.018 0.000 0.467 39 T N 4.524 119.100 114.554 0.037 0.000 2.770 39 T HA -0.275 4.108 4.350 0.056 0.000 0.263 39 T C 1.359 176.096 174.700 0.062 0.000 1.039 39 T CA 4.890 67.019 62.100 0.049 0.000 1.142 39 T CB -0.269 68.623 68.868 0.040 0.000 0.868 39 T HN -0.158 8.082 8.240 0.031 0.018 0.435 40 A N 1.577 124.428 122.820 0.053 0.000 1.972 40 A HA -0.135 4.223 4.320 0.063 0.000 0.219 40 A C 2.045 179.673 177.584 0.073 0.000 1.169 40 A CA 2.966 55.039 52.037 0.059 0.000 0.635 40 A CB -0.875 18.152 19.000 0.046 0.000 0.810 40 A HN -0.114 8.062 8.150 0.043 0.000 0.446 41 L N -1.906 119.358 121.223 0.069 0.000 2.109 41 L HA -0.209 4.182 4.340 0.084 0.000 0.207 41 L C 1.724 178.664 176.870 0.115 0.000 1.086 41 L CA 2.866 57.754 54.840 0.080 0.000 0.760 41 L CB -0.834 41.257 42.059 0.053 0.000 0.910 41 L HN -0.152 8.092 8.230 0.056 0.020 0.437 42 A N -0.560 122.324 122.820 0.107 0.000 1.930 42 A HA -0.252 4.160 4.320 0.153 0.000 0.217 42 A C 2.276 179.983 177.584 0.206 0.000 1.175 42 A CA 2.798 54.922 52.037 0.146 0.000 0.627 42 A CB -0.490 18.574 19.000 0.106 0.000 0.815 42 A HN -0.333 7.789 8.150 0.082 0.078 0.443 43 V N -1.796 118.215 119.914 0.162 0.000 2.490 43 V HA -0.443 3.793 4.120 0.193 0.000 0.250 43 V C 1.883 178.069 176.094 0.153 0.000 1.061 43 V CA 4.306 66.702 62.300 0.160 0.000 1.064 43 V CB -0.345 31.548 31.823 0.117 0.000 0.670 43 V HN 0.099 8.366 8.190 0.128 0.000 0.461 44 G N -0.413 108.476 108.800 0.148 0.000 2.432 44 G HA2 -0.292 3.726 3.960 0.098 0.000 0.219 44 G HA3 -0.292 3.748 3.960 0.134 0.000 0.219 44 G C 0.745 175.748 174.900 0.172 0.000 1.135 44 G CA 2.211 47.393 45.100 0.136 0.000 0.767 44 G HN -0.290 7.976 8.290 0.139 0.108 0.550 45 W N 0.622 121.943 121.300 0.036 0.000 2.519 45 W HA -0.127 4.543 4.660 0.016 0.000 0.266 45 W C 0.058 176.592 176.519 0.025 0.000 1.253 45 W CA 1.789 59.148 57.345 0.024 0.000 1.274 45 W CB 0.084 29.555 29.460 0.018 0.000 1.114 45 W HN -0.859 7.429 8.180 0.352 0.103 0.596 46 L N -3.426 117.857 121.223 0.101 0.000 2.072 46 L HA -0.212 4.091 4.340 -0.061 0.000 0.205 46 L C 2.040 178.900 176.870 -0.017 0.000 1.079 46 L CA 2.302 57.165 54.840 0.039 0.000 0.752 46 L CB -0.367 41.821 42.059 0.215 0.000 0.906 46 L HN -0.781 7.454 8.230 0.212 0.122 0.436 47 A N -1.238 121.591 122.820 0.015 0.000 1.972 47 A HA -0.177 4.156 4.320 0.021 0.000 0.219 47 A C 2.303 179.847 177.584 -0.067 0.000 1.169 47 A CA 2.713 54.749 52.037 -0.001 0.000 0.635 47 A CB -0.466 18.550 19.000 0.028 0.000 0.810 47 A HN 0.247 8.360 8.150 0.060 0.073 0.446 48 R N -2.038 118.374 120.500 -0.147 0.000 2.280 48 R HA -0.146 4.111 4.340 -0.139 0.000 0.207 48 R C 0.916 177.065 176.300 -0.251 0.000 1.043 48 R CA 1.836 57.806 56.100 -0.217 0.000 1.006 48 R CB -0.585 29.523 30.300 -0.320 0.000 0.885 48 R HN -0.336 7.823 8.270 -0.151 0.020 0.467 49 E N -1.555 118.497 120.200 -0.246 0.000 2.558 49 E HA 0.213 4.458 4.350 -0.175 0.000 0.205 49 E C -1.510 175.037 176.600 -0.090 0.000 1.006 49 E CA -1.046 55.240 56.400 -0.190 0.000 0.961 49 E CB -0.217 29.333 29.700 -0.250 0.000 1.044 49 E HN -0.536 7.524 8.360 -0.247 0.152 0.465 50 N N -4.279 114.387 118.700 -0.056 0.000 2.678 50 N HA -0.445 4.297 4.740 0.003 0.000 0.249 50 N C -0.636 174.915 175.510 0.068 0.000 1.119 50 N CA 1.508 54.558 53.050 0.000 0.000 0.718 50 N CB -2.089 36.391 38.487 -0.012 0.000 1.060 50 N HN -0.132 8.010 8.380 -0.080 0.190 0.552 51 K N -4.321 116.132 120.400 0.090 0.000 2.439 51 K HA -0.237 4.237 4.320 0.257 0.000 0.197 51 K C -1.199 175.593 176.600 0.321 0.000 1.041 51 K CA 1.442 57.872 56.287 0.239 0.000 0.970 51 K CB 0.397 33.013 32.500 0.194 0.000 0.773 51 K HN -0.132 8.083 8.250 0.026 0.051 0.479 52 V N -8.059 111.984 119.914 0.213 0.000 2.769 52 V HA 0.844 5.342 4.120 0.233 -0.237 0.312 52 V C -1.263 174.931 176.094 0.167 0.000 1.061 52 V CA -2.881 59.540 62.300 0.202 0.000 0.931 52 V CB 3.455 35.381 31.823 0.171 0.000 1.010 52 V HN -0.941 7.280 8.190 0.151 0.059 0.433 53 V N 4.440 124.486 119.914 0.221 0.000 2.384 53 V HA 0.239 4.418 4.120 0.099 0.000 0.287 53 V C -1.094 175.125 176.094 0.208 0.000 1.020 53 V CA -1.397 61.021 62.300 0.196 0.000 0.850 53 V CB 1.398 33.399 31.823 0.297 0.000 0.987 53 V HN 0.381 8.626 8.190 0.275 0.110 0.436 54 I N 9.154 129.800 120.570 0.126 0.000 2.297 54 I HA 0.180 4.568 4.170 0.134 -0.138 0.291 54 I C -1.155 175.028 176.117 0.110 0.000 1.033 54 I CA -1.009 60.359 61.300 0.113 0.000 1.253 54 I CB 0.222 38.264 38.000 0.069 0.000 1.396 54 I HN 0.496 8.753 8.210 0.079 0.000 0.476 55 E N 8.534 128.824 120.200 0.150 0.000 2.182 55 E HA 0.367 4.771 4.350 0.089 0.000 0.258 55 E C -1.908 174.754 176.600 0.105 0.000 0.879 55 E CA -2.309 54.170 56.400 0.132 0.000 0.754 55 E CB 2.440 32.255 29.700 0.192 0.000 1.162 55 E HN 0.382 8.849 8.360 0.178 0.000 0.419 56 R N 7.104 127.645 120.500 0.068 0.000 2.296 56 R HA 0.237 4.793 4.340 0.054 -0.183 0.327 56 R C 0.099 176.426 176.300 0.046 0.000 1.137 56 R CA -0.482 55.649 56.100 0.052 0.000 1.020 56 R CB -0.156 30.166 30.300 0.037 0.000 1.110 56 R HN 0.560 8.864 8.270 0.057 0.000 0.499 57 K N 5.834 126.266 120.400 0.052 0.000 2.281 57 K HA 0.217 4.560 4.320 0.038 0.000 0.272 57 K C -0.542 176.078 176.600 0.033 0.000 1.048 57 K CA -0.617 55.696 56.287 0.045 0.000 0.898 57 K CB 0.681 33.217 32.500 0.059 0.000 1.128 57 K HN 0.390 8.676 8.250 0.059 0.000 0.460 58 N N 4.657 123.372 118.700 0.025 0.000 2.725 58 N HA -0.322 4.428 4.740 0.017 0.000 0.249 58 N C -0.107 175.414 175.510 0.019 0.000 1.103 58 N CA 0.766 53.828 53.050 0.020 0.000 0.707 58 N CB -1.899 36.599 38.487 0.018 0.000 1.043 58 N HN 1.022 9.416 8.380 0.024 0.000 0.553 59 G N -5.253 103.560 108.800 0.022 0.000 2.268 59 G HA2 -0.479 3.493 3.960 0.020 0.000 0.240 59 G HA3 -0.479 3.491 3.960 0.018 0.000 0.240 59 G C -0.635 174.279 174.900 0.024 0.000 1.010 59 G CA 0.053 45.166 45.100 0.021 0.000 0.618 59 G HN 0.129 8.411 8.290 0.023 0.023 0.516 60 L N 2.001 123.240 121.223 0.026 0.000 2.360 60 L HA 0.011 4.365 4.340 0.023 0.000 0.276 60 L C -0.409 176.484 176.870 0.037 0.000 1.121 60 L CA -0.126 54.731 54.840 0.027 0.000 0.845 60 L CB 0.407 42.481 42.059 0.025 0.000 1.143 60 L HN -0.494 7.567 8.230 0.026 0.185 0.452 61 I N 4.804 125.394 120.570 0.035 0.000 2.325 61 I HA 0.057 4.431 4.170 0.058 -0.169 0.291 61 I C -0.710 175.431 176.117 0.040 0.000 1.019 61 I CA -0.275 61.052 61.300 0.045 0.000 1.302 61 I CB 0.196 38.220 38.000 0.040 0.000 1.401 61 I HN 0.404 8.631 8.210 0.028 0.000 0.485 62 E N 6.691 126.928 120.200 0.063 0.000 2.199 62 E HA 0.411 4.744 4.350 -0.027 0.000 0.269 62 E C -1.181 175.448 176.600 0.049 0.000 0.899 62 E CA -1.747 54.664 56.400 0.018 0.000 0.772 62 E CB 3.296 33.007 29.700 0.019 0.000 1.155 62 E HN 0.151 8.569 8.360 0.096 0.000 0.408 63 I N -0.493 120.053 120.570 -0.039 0.000 2.371 63 I HA 0.729 5.233 4.170 0.142 -0.248 0.282 63 I C -0.445 175.647 176.117 -0.042 0.000 1.031 63 I CA -2.061 59.259 61.300 0.034 0.000 1.180 63 I CB -0.444 37.585 38.000 0.049 0.000 1.336 63 I HN -0.200 7.949 8.210 -0.102 0.000 0.467 64 Y N 7.942 128.309 120.300 0.112 0.000 2.295 64 Y HA 0.122 4.959 4.550 0.131 -0.209 0.331 64 Y C 0.511 176.505 175.900 0.158 0.000 1.311 64 Y CA 0.267 58.467 58.100 0.167 0.000 1.430 64 Y CB 1.752 40.364 38.460 0.254 0.000 1.339 64 Y HN 0.319 8.876 8.280 0.460 0.000 0.552 65 N N -1.243 117.617 118.700 0.267 0.000 2.476 65 N HA 0.262 5.260 4.740 0.136 -0.176 0.275 65 N C 1.230 176.863 175.510 0.205 0.000 1.190 65 N CA -2.143 50.964 53.050 0.094 0.000 0.977 65 N CB 1.364 39.707 38.487 -0.240 0.000 1.200 65 N HN -0.209 8.606 8.380 0.337 -0.233 0.515 66 E N 0.765 121.118 120.200 0.255 0.000 2.265 66 E HA -0.298 4.261 4.350 0.349 0.000 0.196 66 E C 1.633 178.341 176.600 0.181 0.000 0.996 66 E CA 2.385 58.953 56.400 0.280 0.000 0.832 66 E CB -0.119 29.747 29.700 0.277 0.000 0.756 66 E HN -0.157 8.402 8.360 0.332 0.000 0.491 67 G N -2.670 106.137 108.800 0.010 0.000 2.535 67 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.218 67 G HA3 -0.218 3.617 3.960 -0.207 0.000 0.218 67 G C 0.690 175.456 174.900 -0.225 0.000 1.122 67 G CA 1.287 46.315 45.100 -0.120 0.000 0.769 67 G HN 0.401 8.712 8.290 -0.004 -0.023 0.549 68 H N -1.112 117.970 119.070 0.020 0.000 2.465 68 H HA -0.058 4.392 4.556 -0.175 0.000 0.289 68 H C 0.610 175.733 175.328 -0.342 0.000 1.022 68 H CA 1.356 57.296 56.048 -0.181 0.000 1.340 68 H CB 0.638 30.255 29.762 -0.241 0.000 1.437 68 H HN -0.719 7.405 8.280 -0.165 0.056 0.539 69 F N 0.732 120.781 119.950 0.165 0.000 2.329 69 F HA 0.080 4.734 4.527 0.212 0.000 0.362 69 F C -0.081 175.753 175.800 0.058 0.000 1.113 69 F CA -1.181 56.939 58.000 0.201 0.000 1.212 69 F CB -0.362 38.829 39.000 0.318 0.000 1.509 69 F HN -0.692 7.728 8.300 0.357 0.094 0.546 70 D N 2.847 123.161 120.400 -0.143 0.000 2.504 70 D HA -0.078 4.583 4.640 0.035 0.000 0.243 70 D C -0.824 175.426 176.300 -0.083 0.000 1.203 70 D CA -0.486 53.439 54.000 -0.125 0.000 0.847 70 D CB -1.318 39.372 40.800 -0.183 0.000 0.973 70 D HN 0.277 8.442 8.370 -0.340 0.000 0.490 71 F N -0.695 119.435 119.950 0.299 0.000 2.713 71 F HA 0.141 4.916 4.527 0.413 0.000 0.294 71 F C 0.067 175.874 175.800 0.011 0.000 1.152 71 F CA -0.452 57.671 58.000 0.206 0.000 1.385 71 F CB -0.191 38.878 39.000 0.116 0.000 0.981 71 F HN -0.865 7.473 8.300 0.266 0.122 0.514 72 S N -1.017 114.823 115.700 0.234 0.000 2.527 72 S HA -0.072 4.448 4.470 0.083 0.000 0.222 72 S C 0.477 175.145 174.600 0.114 0.000 0.985 72 S CA 0.684 58.964 58.200 0.134 0.000 0.921 72 S CB 0.299 63.582 63.200 0.139 0.000 0.772 72 S HN 0.015 8.388 8.310 0.276 0.102 0.529 73 F N 0.519 120.515 119.950 0.076 0.000 2.408 73 F HA 0.032 4.590 4.527 0.051 0.000 0.303 73 F C -0.076 175.768 175.800 0.074 0.000 1.268 73 F CA -0.285 57.752 58.000 0.063 0.000 1.218 73 F CB 0.458 39.487 39.000 0.049 0.000 1.283 73 F HN -0.692 7.868 8.300 0.511 0.047 0.545 74 G N -0.822 108.044 108.800 0.110 0.000 2.772 74 G HA2 0.098 3.935 3.960 -0.205 0.000 0.284 74 G HA3 0.098 4.053 3.960 -0.007 0.000 0.284 74 G C -2.282 172.710 174.900 0.153 0.000 1.217 74 G CA -0.169 44.929 45.100 -0.003 0.000 0.831 74 G HN -0.044 8.446 8.290 0.333 0.000 0.523 75 L N 1.251 122.530 121.223 0.094 0.000 2.334 75 L HA 0.297 4.719 4.340 0.136 0.000 0.272 75 L C 0.360 177.298 176.870 0.113 0.000 1.020 75 L CA -1.010 53.894 54.840 0.106 0.000 0.812 75 L CB 0.876 42.973 42.059 0.064 0.000 1.264 75 L HN -0.035 8.226 8.230 0.052 0.000 0.439 76 E N 0.626 120.900 120.200 0.123 0.000 2.442 76 E HA -0.137 4.308 4.350 0.159 0.000 0.262 76 E C 0.035 176.741 176.600 0.176 0.000 1.004 76 E CA 0.018 56.509 56.400 0.152 0.000 0.928 76 E CB 0.513 30.300 29.700 0.145 0.000 0.937 76 E HN 0.110 8.539 8.360 0.115 0.000 0.446 77 H N 5.255 124.409 119.070 0.141 0.000 3.232 77 H HA -0.087 4.550 4.556 0.136 0.000 0.254 77 H C -0.656 174.815 175.328 0.238 0.000 1.213 77 H CA -0.012 56.131 56.048 0.159 0.000 1.503 77 H CB -0.377 29.456 29.762 0.120 0.000 1.563 77 H HN 0.289 8.748 8.280 0.298 0.000 0.490 78 H N 8.194 127.166 119.070 -0.163 0.000 3.026 78 H HA -0.060 4.447 4.556 -0.083 0.000 0.289 78 H C -1.417 173.872 175.328 -0.065 0.000 1.022 78 H CA 0.457 56.437 56.048 -0.114 0.000 1.477 78 H CB -0.150 29.538 29.762 -0.124 0.000 1.510 78 H HN 0.322 8.571 8.280 -0.051 0.000 0.535 79 H N 5.171 124.043 119.070 -0.330 0.000 2.894 79 H HA 0.109 4.584 4.556 -0.135 0.000 0.368 79 H C -1.273 173.893 175.328 -0.269 0.000 1.181 79 H CA -1.564 54.376 56.048 -0.179 0.000 1.146 79 H CB 1.523 31.310 29.762 0.041 0.000 1.839 79 H HN 0.336 8.182 8.280 -0.723 0.000 0.557 80 H N 2.427 121.409 119.070 -0.146 0.000 2.848 80 H HA 0.008 4.306 4.556 -0.430 0.000 0.317 80 H C 0.065 175.356 175.328 -0.061 0.000 1.046 80 H CA 0.097 56.011 56.048 -0.223 0.000 1.470 80 H CB 0.550 30.237 29.762 -0.126 0.000 1.483 80 H HN 0.135 8.516 8.280 0.168 0.000 0.548 81 H N 3.630 122.426 119.070 -0.457 0.000 2.848 81 H HA 0.091 4.622 4.556 -0.043 0.000 0.317 81 H C -0.967 174.265 175.328 -0.159 0.000 1.046 81 H CA -0.118 55.785 56.048 -0.241 0.000 1.470 81 H CB 0.362 29.987 29.762 -0.228 0.000 1.483 81 H HN 0.163 7.713 8.280 -1.217 0.000 0.548 82 H N 0.000 119.127 119.070 0.096 0.000 2.539 82 H HA 0.000 4.619 4.556 0.105 0.000 0.296 82 H CA 0.000 56.116 56.048 0.113 0.000 1.023 82 H CB 0.000 29.873 29.762 0.185 0.000 1.292 82 H HN 0.000 8.422 8.280 0.236 0.000 0.496