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 1btb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 4.335 4.320 0.025 0.000 0.191 1 K C 0.000 176.622 176.600 0.037 0.000 0.988 1 K CA 0.000 56.313 56.287 0.044 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 K N 0.280 120.686 120.400 0.010 0.000 2.203 2 K HA 0.166 4.476 4.320 -0.017 0.000 0.251 2 K C -1.924 174.659 176.600 -0.028 0.000 0.944 2 K CA -1.113 55.166 56.287 -0.013 0.000 0.829 2 K CB 1.954 34.441 32.500 -0.021 0.000 1.125 2 K HN 0.098 8.351 8.250 0.005 0.000 0.430 3 A N 1.853 124.635 122.820 -0.063 0.000 2.384 3 A HA 0.343 4.619 4.320 -0.073 0.000 0.312 3 A C -2.701 174.804 177.584 -0.131 0.000 1.113 3 A CA -1.438 50.539 52.037 -0.100 0.000 0.779 3 A CB 2.955 21.868 19.000 -0.145 0.000 1.307 3 A HN 0.479 8.481 8.150 -0.074 0.104 0.436 4 V N 0.152 119.975 119.914 -0.151 0.000 2.567 4 V HA 0.291 4.527 4.120 -0.143 -0.202 0.298 4 V C -1.177 174.776 176.094 -0.235 0.000 1.047 4 V CA -0.707 61.500 62.300 -0.154 0.000 0.880 4 V CB 3.241 35.008 31.823 -0.094 0.000 1.009 4 V HN -0.093 8.219 8.190 -0.147 -0.211 0.429 5 I N 8.223 128.581 120.570 -0.354 0.000 2.282 5 I HA 0.062 3.958 4.170 -0.456 0.000 0.290 5 I C -1.164 174.778 176.117 -0.292 0.000 1.090 5 I CA -0.958 60.019 61.300 -0.537 0.000 1.231 5 I CB -0.904 36.283 38.000 -1.354 0.000 1.434 5 I HN 0.191 8.104 8.210 -0.312 0.109 0.487 6 N N 9.085 127.679 118.700 -0.177 0.000 2.421 6 N HA -0.015 4.700 4.740 -0.042 0.000 0.260 6 N C 0.932 176.412 175.510 -0.050 0.000 1.173 6 N CA 0.301 53.306 53.050 -0.076 0.000 0.960 6 N CB -0.629 37.822 38.487 -0.058 0.000 1.273 6 N HN 0.044 8.314 8.380 -0.183 0.000 0.497 7 G N 3.472 112.279 108.800 0.011 0.000 2.459 7 G HA2 -0.332 3.652 3.960 0.040 0.000 0.217 7 G HA3 -0.332 3.682 3.960 0.090 0.000 0.217 7 G C 0.059 174.969 174.900 0.016 0.000 1.183 7 G CA 1.617 46.744 45.100 0.045 0.000 0.776 7 G HN -0.267 8.051 8.290 0.045 0.000 0.552 8 E N -0.905 119.305 120.200 0.016 0.000 2.284 8 E HA -0.304 4.051 4.350 0.009 0.000 0.200 8 E C 0.968 177.566 176.600 -0.003 0.000 1.008 8 E CA 2.137 58.541 56.400 0.007 0.000 0.829 8 E CB -0.688 29.016 29.700 0.008 0.000 0.744 8 E HN 0.161 8.537 8.360 0.026 0.000 0.491 9 Q N -3.492 116.301 119.800 -0.013 0.000 2.134 9 Q HA -0.089 4.242 4.340 -0.014 0.000 0.195 9 Q C 0.918 176.905 176.000 -0.022 0.000 0.958 9 Q CA 0.380 56.172 55.803 -0.020 0.000 0.840 9 Q CB 1.475 30.194 28.738 -0.031 0.000 0.918 9 Q HN -0.657 7.423 8.270 -0.016 0.181 0.467 10 I N -0.008 120.544 120.570 -0.030 0.000 2.989 10 I HA -0.279 4.020 4.170 -0.038 -0.152 0.311 10 I C 0.750 176.857 176.117 -0.016 0.000 1.221 10 I CA 1.245 62.527 61.300 -0.030 0.000 1.449 10 I CB -0.393 37.591 38.000 -0.027 0.000 1.325 10 I HN -0.481 7.707 8.210 -0.036 0.000 0.557 11 R N 4.902 125.393 120.500 -0.015 0.000 2.446 11 R HA 0.072 4.408 4.340 -0.007 0.000 0.254 11 R C -1.273 175.023 176.300 -0.007 0.000 0.918 11 R CA -0.500 55.595 56.100 -0.008 0.000 1.069 11 R CB 1.426 31.722 30.300 -0.005 0.000 1.194 11 R HN 0.413 8.943 8.270 -0.018 -0.271 0.534 12 S N -6.005 109.688 115.700 -0.011 0.000 2.688 12 S HA 0.068 4.535 4.470 -0.005 0.000 0.269 12 S C -1.333 173.254 174.600 -0.021 0.000 1.060 12 S CA -0.643 57.553 58.200 -0.007 0.000 0.844 12 S CB 0.714 63.916 63.200 0.003 0.000 1.095 12 S HN -0.838 7.461 8.310 -0.018 0.000 0.466 13 I N 2.688 123.250 120.570 -0.013 0.000 2.151 13 I HA -0.390 3.708 4.170 -0.120 0.000 0.243 13 I C 1.278 177.356 176.117 -0.064 0.000 1.080 13 I CA 2.476 63.742 61.300 -0.057 0.000 1.339 13 I CB 0.010 38.036 38.000 0.043 0.000 1.039 13 I HN 0.352 8.565 8.210 0.005 0.000 0.409 14 S N -0.901 114.832 115.700 0.056 0.000 2.380 14 S HA -0.419 4.347 4.470 0.212 -0.168 0.229 14 S C 2.135 176.762 174.600 0.045 0.000 1.043 14 S CA 3.475 61.734 58.200 0.099 0.000 1.038 14 S CB -0.759 62.475 63.200 0.057 0.000 0.872 14 S HN 0.071 8.412 8.310 0.052 0.000 0.456 15 D N 1.102 121.501 120.400 -0.001 0.000 2.123 15 D HA -0.274 4.369 4.640 0.005 0.000 0.196 15 D C 1.897 178.166 176.300 -0.052 0.000 0.992 15 D CA 3.527 57.517 54.000 -0.016 0.000 0.833 15 D CB 0.059 40.844 40.800 -0.025 0.000 0.954 15 D HN -0.717 7.557 8.370 -0.004 0.093 0.455 16 L N 0.025 121.170 121.223 -0.130 0.000 1.989 16 L HA -0.364 3.868 4.340 -0.181 0.000 0.211 16 L C 1.878 178.666 176.870 -0.138 0.000 1.071 16 L CA 2.874 57.590 54.840 -0.206 0.000 0.749 16 L CB -0.276 41.607 42.059 -0.292 0.000 0.890 16 L HN -0.766 7.290 8.230 -0.132 0.095 0.431 17 H N -2.879 116.272 119.070 0.135 0.000 2.521 17 H HA -0.167 4.653 4.556 0.440 0.000 0.286 17 H C 3.121 178.631 175.328 0.304 0.000 1.034 17 H CA 2.301 58.532 56.048 0.304 0.000 1.278 17 H CB -1.024 28.794 29.762 0.093 0.000 1.386 17 H HN -0.046 7.966 8.280 -0.447 0.000 0.567 18 Q N 0.389 120.315 119.800 0.210 0.000 2.008 18 Q HA -0.205 4.247 4.340 0.188 0.000 0.196 18 Q C 2.277 178.321 176.000 0.073 0.000 0.973 18 Q CA 3.570 59.456 55.803 0.139 0.000 0.826 18 Q CB 0.035 28.815 28.738 0.069 0.000 0.894 18 Q HN -0.022 8.141 8.270 0.121 0.180 0.439 19 T N 2.816 117.375 114.554 0.009 0.000 2.759 19 T HA -0.317 4.013 4.350 -0.033 0.000 0.269 19 T C 1.977 176.652 174.700 -0.042 0.000 1.042 19 T CA 4.554 66.628 62.100 -0.044 0.000 1.140 19 T CB -0.308 68.493 68.868 -0.112 0.000 0.864 19 T HN -0.180 8.056 8.240 -0.006 0.000 0.455 20 L N 0.765 121.983 121.223 -0.008 0.000 1.961 20 L HA -0.245 4.392 4.340 -0.022 -0.310 0.210 20 L C 2.130 178.981 176.870 -0.031 0.000 1.072 20 L CA 2.661 57.513 54.840 0.019 0.000 0.749 20 L CB -0.474 41.684 42.059 0.165 0.000 0.889 20 L HN -0.045 8.188 8.230 0.020 0.009 0.432 21 K N -1.030 119.330 120.400 -0.066 0.000 2.127 21 K HA -0.477 3.567 4.320 -0.459 0.000 0.212 21 K C 2.701 179.263 176.600 -0.064 0.000 1.050 21 K CA 3.360 59.536 56.287 -0.185 0.000 0.929 21 K CB -0.338 32.176 32.500 0.024 0.000 0.715 21 K HN -0.329 7.863 8.250 0.084 0.108 0.457 22 K N -1.853 118.538 120.400 -0.015 0.000 1.985 22 K HA -0.227 4.095 4.320 0.004 0.000 0.210 22 K C 2.105 178.702 176.600 -0.005 0.000 1.047 22 K CA 2.591 58.874 56.287 -0.005 0.000 0.932 22 K CB -0.155 32.340 32.500 -0.008 0.000 0.716 22 K HN -0.381 7.774 8.250 -0.000 0.095 0.439 23 E N -1.999 118.192 120.200 -0.015 0.000 2.007 23 E HA -0.321 4.023 4.350 -0.009 0.000 0.203 23 E C 1.851 178.470 176.600 0.033 0.000 1.020 23 E CA 2.601 58.999 56.400 -0.004 0.000 0.845 23 E CB 0.016 29.700 29.700 -0.026 0.000 0.779 23 E HN -0.438 7.906 8.360 -0.026 0.000 0.466 24 L N -3.207 118.048 121.223 0.054 0.000 2.447 24 L HA -0.233 4.192 4.340 0.141 0.000 0.225 24 L C -0.172 176.761 176.870 0.104 0.000 1.148 24 L CA 1.169 56.068 54.840 0.098 0.000 0.808 24 L CB -0.033 42.068 42.059 0.070 0.000 0.928 24 L HN -0.283 7.972 8.230 0.043 0.000 0.448 25 A N -4.962 117.892 122.820 0.055 0.000 2.667 25 A HA -0.370 4.076 4.320 0.053 -0.094 0.298 25 A C -0.352 177.363 177.584 0.219 0.000 1.483 25 A CA 0.104 52.199 52.037 0.097 0.000 0.738 25 A CB -2.375 16.679 19.000 0.090 0.000 1.067 25 A HN -0.393 7.577 8.150 0.017 0.190 0.451 26 L N -1.577 119.643 121.223 -0.005 0.000 2.476 26 L HA 0.051 4.261 4.340 -0.217 0.000 0.264 26 L C -1.049 175.697 176.870 -0.206 0.000 1.224 26 L CA -1.392 53.289 54.840 -0.265 0.000 0.821 26 L CB -0.631 40.981 42.059 -0.746 0.000 1.101 26 L HN -0.422 7.623 8.230 -0.127 0.109 0.488 27 P HA -0.054 4.391 4.420 0.041 0.000 0.281 27 P C 0.492 177.660 177.300 -0.219 0.000 1.274 27 P CA -0.103 62.812 63.100 -0.310 0.000 0.794 27 P CB 0.442 31.761 31.700 -0.636 0.000 1.201 28 E N -2.352 117.823 120.200 -0.042 0.000 2.371 28 E HA -0.138 4.218 4.350 0.009 0.000 0.194 28 E C 0.332 176.945 176.600 0.022 0.000 1.012 28 E CA 1.815 58.228 56.400 0.021 0.000 0.860 28 E CB -0.340 29.411 29.700 0.086 0.000 0.811 28 E HN 0.380 8.785 8.360 0.076 0.000 0.502 29 Y N -6.165 114.122 120.300 -0.021 0.000 2.470 29 Y HA 0.146 4.679 4.550 -0.027 0.000 0.284 29 Y C -1.700 174.187 175.900 -0.021 0.000 1.188 29 Y CA -2.533 55.547 58.100 -0.034 0.000 1.269 29 Y CB -1.460 36.967 38.460 -0.055 0.000 1.094 29 Y HN -0.618 7.601 8.280 -0.039 0.038 0.518 30 Y N 3.973 123.882 120.300 -0.653 0.000 2.787 30 Y HA -0.291 3.788 4.550 -0.785 0.000 0.400 30 Y C 1.461 177.197 175.900 -0.273 0.000 1.388 30 Y CA -0.607 57.166 58.100 -0.545 0.000 1.814 30 Y CB -0.246 38.008 38.460 -0.342 0.000 1.241 30 Y HN -0.930 7.048 8.280 -0.352 0.091 0.483 31 G N 6.566 115.224 108.800 -0.236 0.000 2.596 31 G HA2 -0.507 3.359 3.960 -0.157 0.000 0.223 31 G HA3 -0.507 3.346 3.960 -0.178 0.000 0.223 31 G C -0.768 173.725 174.900 -0.678 0.000 1.120 31 G CA 1.542 46.466 45.100 -0.293 0.000 0.752 31 G HN 0.619 8.859 8.290 -0.084 0.000 0.596 32 E N -6.343 112.962 120.200 -1.491 0.000 4.174 32 E HA -0.465 2.311 4.350 -2.624 0.000 0.374 32 E C -1.651 174.108 176.600 -1.402 0.000 0.582 32 E CA 2.172 57.545 56.400 -1.712 0.000 1.359 32 E CB -2.747 26.425 29.700 -0.880 0.000 1.820 32 E HN 0.326 7.522 8.360 -1.911 0.018 0.388 33 N N -1.790 116.490 118.700 -0.700 0.000 2.374 33 N HA -0.028 4.474 4.740 -0.397 0.000 0.284 33 N C 0.870 176.282 175.510 -0.164 0.000 1.280 33 N CA -0.808 52.018 53.050 -0.373 0.000 0.963 33 N CB 0.781 39.163 38.487 -0.175 0.000 1.141 33 N HN -0.226 7.702 8.380 -0.556 0.118 0.565 34 L N 0.427 121.649 121.223 -0.003 0.000 2.131 34 L HA -0.191 4.260 4.340 0.184 0.000 0.206 34 L C 1.607 178.553 176.870 0.127 0.000 1.087 34 L CA 3.629 58.537 54.840 0.114 0.000 0.767 34 L CB -0.129 41.993 42.059 0.106 0.000 0.917 34 L HN 0.285 8.509 8.230 -0.010 0.000 0.441 35 D N -0.109 120.326 120.400 0.057 0.000 2.144 35 D HA -0.190 4.487 4.640 0.062 0.000 0.199 35 D C 1.826 178.207 176.300 0.134 0.000 0.984 35 D CA 3.618 57.660 54.000 0.070 0.000 0.834 35 D CB -0.592 40.217 40.800 0.014 0.000 0.955 35 D HN 0.238 8.616 8.370 0.014 0.000 0.465 36 A N -0.606 122.265 122.820 0.085 0.000 1.850 36 A HA 0.001 4.392 4.320 0.118 0.000 0.212 36 A C 1.711 179.415 177.584 0.200 0.000 1.208 36 A CA 2.675 54.779 52.037 0.112 0.000 0.609 36 A CB -0.560 18.447 19.000 0.012 0.000 0.860 36 A HN -0.316 7.830 8.150 0.019 0.016 0.448 37 L N -0.512 120.884 121.223 0.289 0.000 1.997 37 L HA -0.364 4.132 4.340 0.260 0.000 0.216 37 L C 0.967 177.883 176.870 0.078 0.000 1.074 37 L CA 3.320 58.316 54.840 0.259 0.000 0.763 37 L CB -0.514 41.717 42.059 0.288 0.000 0.890 37 L HN -0.418 7.931 8.230 0.199 0.000 0.434 38 W N -1.497 119.787 121.300 -0.026 0.000 2.332 38 W HA -0.448 4.157 4.660 -0.091 0.000 0.321 38 W C 1.307 177.820 176.519 -0.010 0.000 1.219 38 W CA 3.475 60.794 57.345 -0.042 0.000 1.277 38 W CB -0.394 29.058 29.460 -0.013 0.000 1.161 38 W HN 0.068 8.346 8.180 0.329 0.100 0.476 39 D N -1.483 119.108 120.400 0.320 0.000 2.254 39 D HA -0.365 4.451 4.640 0.293 0.000 0.201 39 D C 0.661 176.985 176.300 0.040 0.000 0.998 39 D CA 3.545 57.667 54.000 0.203 0.000 0.885 39 D CB -0.522 40.383 40.800 0.175 0.000 0.915 39 D HN -0.320 8.177 8.370 0.396 0.110 0.460 40 C N -3.948 115.330 119.300 -0.038 0.000 2.522 40 C HA -0.206 4.280 4.460 0.043 0.000 0.280 40 C C 2.232 177.180 174.990 -0.071 0.000 1.303 40 C CA 1.973 60.961 59.018 -0.051 0.000 1.709 40 C CB 0.414 28.037 27.740 -0.194 0.000 2.071 40 C HN -0.235 7.807 8.230 -0.016 0.179 0.492 41 L N 0.294 121.375 121.223 -0.235 0.000 1.989 41 L HA -0.277 3.953 4.340 -0.183 0.000 0.211 41 L C 2.473 179.121 176.870 -0.370 0.000 1.071 41 L CA 3.141 57.809 54.840 -0.287 0.000 0.749 41 L CB -0.560 41.249 42.059 -0.418 0.000 0.890 41 L HN -0.018 7.982 8.230 -0.274 0.065 0.431 42 T N -6.616 107.636 114.554 -0.504 0.000 3.098 42 T HA -0.166 4.024 4.350 -0.267 0.000 0.266 42 T C 0.520 175.148 174.700 -0.119 0.000 1.145 42 T CA 1.625 63.541 62.100 -0.307 0.000 1.092 42 T CB -0.052 68.677 68.868 -0.232 0.000 0.908 42 T HN -0.261 7.537 8.240 -0.738 0.000 0.526 43 G N 0.117 108.867 108.800 -0.083 0.000 4.377 43 G HA2 0.112 4.050 3.960 -0.036 0.000 0.251 43 G HA3 0.112 4.107 3.960 0.059 0.000 0.251 43 G C -2.290 172.706 174.900 0.161 0.000 2.912 43 G CA 0.540 45.649 45.100 0.016 0.000 0.606 43 G HN -0.557 7.465 8.290 -0.110 0.202 0.282 44 W N 1.106 122.289 121.300 -0.195 0.000 4.947 44 W HA -0.026 4.567 4.660 -0.112 0.000 0.153 44 W C -2.048 174.338 176.519 -0.222 0.000 3.226 44 W CA 0.848 58.097 57.345 -0.161 0.000 1.619 44 W CB 0.823 30.207 29.460 -0.126 0.000 1.299 44 W HN -0.298 7.822 8.180 -0.101 0.000 0.933 45 V N 1.838 121.720 119.914 -0.053 0.000 2.999 45 V HA -0.171 3.883 4.120 -0.111 0.000 0.307 45 V C -0.749 175.055 176.094 -0.483 0.000 1.084 45 V CA 1.084 63.261 62.300 -0.206 0.000 1.155 45 V CB 0.449 32.216 31.823 -0.093 0.000 0.975 45 V HN -0.514 7.620 8.190 0.096 0.114 0.490 46 E N 3.997 124.018 120.200 -0.297 0.000 2.197 46 E HA 0.000 4.157 4.350 -0.322 0.000 0.281 46 E C -1.779 174.828 176.600 0.011 0.000 0.995 46 E CA -0.312 55.949 56.400 -0.231 0.000 0.808 46 E CB 0.729 30.352 29.700 -0.129 0.000 1.093 46 E HN 0.110 8.377 8.360 -0.154 0.000 0.394 47 Y N 1.711 121.992 120.300 -0.032 0.000 2.602 47 Y HA 0.255 4.887 4.550 -0.005 -0.085 0.330 47 Y C -1.358 174.531 175.900 -0.018 0.000 1.114 47 Y CA -4.182 53.908 58.100 -0.015 0.000 1.182 47 Y CB -0.231 38.221 38.460 -0.013 0.000 1.305 47 Y HN 0.115 8.342 8.280 -0.088 0.000 0.502 48 P HA 0.006 4.516 4.420 0.068 -0.049 0.267 48 P C -1.993 175.355 177.300 0.081 0.000 1.205 48 P CA -0.052 63.104 63.100 0.094 0.000 0.765 48 P CB 0.406 32.118 31.700 0.019 0.000 0.828 49 L N 3.165 124.329 121.223 -0.099 0.000 2.334 49 L HA 0.472 5.064 4.340 0.101 -0.191 0.272 49 L C -1.751 175.052 176.870 -0.112 0.000 1.020 49 L CA -1.554 53.272 54.840 -0.023 0.000 0.812 49 L CB 3.687 45.762 42.059 0.028 0.000 1.264 49 L HN 0.132 7.988 8.230 -0.456 0.101 0.439 50 V N 1.572 121.450 119.914 -0.059 0.000 2.555 50 V HA 0.361 4.574 4.120 -0.098 -0.152 0.302 50 V C -2.020 173.999 176.094 -0.126 0.000 1.038 50 V CA -1.612 60.637 62.300 -0.084 0.000 0.887 50 V CB 3.374 35.165 31.823 -0.054 0.000 0.991 50 V HN 0.255 8.437 8.190 -0.014 0.000 0.434 51 L N 8.484 129.611 121.223 -0.160 0.000 2.445 51 L HA 0.422 4.584 4.340 -0.298 0.000 0.252 51 L C -1.986 174.817 176.870 -0.112 0.000 1.105 51 L CA -1.193 53.494 54.840 -0.254 0.000 0.943 51 L CB 1.199 42.975 42.059 -0.472 0.000 1.277 51 L HN 0.577 8.733 8.230 -0.124 0.000 0.465 52 E N 6.693 126.838 120.200 -0.091 0.000 1.775 52 E HA 0.069 4.568 4.350 0.008 -0.144 0.266 52 E C -0.940 175.675 176.600 0.024 0.000 1.191 52 E CA -1.126 55.262 56.400 -0.020 0.000 1.048 52 E CB -0.103 29.577 29.700 -0.033 0.000 1.081 52 E HN 0.256 8.546 8.360 -0.117 0.000 0.434 53 W N 7.220 128.481 121.300 -0.064 0.000 2.659 53 W HA 0.000 4.663 4.660 0.004 0.000 0.342 53 W C -1.621 174.933 176.519 0.058 0.000 1.287 53 W CA 0.258 57.615 57.345 0.020 0.000 1.460 53 W CB 0.066 29.591 29.460 0.108 0.000 1.503 53 W HN 0.494 8.782 8.180 0.230 0.029 0.483 54 R N 6.570 127.204 120.500 0.222 0.000 2.410 54 R HA -0.015 4.440 4.340 0.191 0.000 0.288 54 R C -0.254 176.212 176.300 0.276 0.000 1.051 54 R CA 0.296 56.513 56.100 0.195 0.000 1.021 54 R CB 1.378 31.718 30.300 0.067 0.000 1.032 54 R HN -0.101 8.073 8.270 0.010 0.102 0.481 55 Q N -1.389 118.546 119.800 0.225 0.000 2.468 55 Q HA -0.348 4.081 4.340 0.147 0.000 0.289 55 Q C -1.052 175.111 176.000 0.273 0.000 1.299 55 Q CA 0.908 56.826 55.803 0.192 0.000 0.838 55 Q CB -2.071 26.740 28.738 0.121 0.000 1.195 55 Q HN 0.623 9.001 8.270 0.180 0.000 0.456 56 F N 0.964 121.026 119.950 0.187 0.000 2.628 56 F HA -0.385 4.181 4.527 0.066 0.000 0.346 56 F C 1.684 177.474 175.800 -0.016 0.000 1.188 56 F CA 3.268 61.275 58.000 0.013 0.000 1.376 56 F CB 0.728 39.602 39.000 -0.209 0.000 1.104 56 F HN -0.901 7.659 8.300 0.443 0.006 0.616 57 E N -1.816 117.832 120.200 -0.920 0.000 4.851 57 E HA -0.519 3.464 4.350 -0.612 0.000 0.191 57 E C 0.407 176.872 176.600 -0.226 0.000 0.953 57 E CA 3.018 59.140 56.400 -0.463 0.000 2.275 57 E CB -1.013 28.622 29.700 -0.110 0.000 1.723 57 E HN 0.728 7.838 8.360 -2.083 0.000 0.514 58 Q N -1.575 118.162 119.800 -0.105 0.000 2.224 58 Q HA -0.238 4.081 4.340 -0.035 0.000 0.203 58 Q C 1.255 177.236 176.000 -0.031 0.000 0.970 58 Q CA 2.652 58.435 55.803 -0.033 0.000 0.865 58 Q CB 0.456 29.206 28.738 0.021 0.000 0.922 58 Q HN -0.319 7.788 8.270 -0.065 0.124 0.445 59 S N -5.654 110.030 115.700 -0.028 0.000 2.577 59 S HA 0.131 4.608 4.470 0.012 0.000 0.219 59 S C -0.408 174.162 174.600 -0.051 0.000 0.962 59 S CA 0.834 59.048 58.200 0.023 0.000 0.921 59 S CB -0.211 63.103 63.200 0.189 0.000 0.789 59 S HN -0.225 8.021 8.310 -0.058 0.030 0.497 60 K N 2.940 123.237 120.400 -0.172 0.000 2.287 60 K HA 0.068 4.387 4.320 -0.131 -0.077 0.199 60 K C 0.854 177.395 176.600 -0.099 0.000 1.061 60 K CA 1.884 58.060 56.287 -0.184 0.000 0.976 60 K CB 0.934 33.229 32.500 -0.342 0.000 0.898 60 K HN -0.215 7.689 8.250 -0.203 0.225 0.492 61 Q N -1.129 118.618 119.800 -0.088 0.000 1.942 61 Q HA -0.360 3.953 4.340 -0.046 0.000 0.203 61 Q C 2.436 178.417 176.000 -0.031 0.000 0.987 61 Q CA 3.193 58.966 55.803 -0.050 0.000 0.844 61 Q CB 0.008 28.722 28.738 -0.041 0.000 0.911 61 Q HN -0.468 7.737 8.270 -0.109 0.000 0.423 62 L N -4.127 117.080 121.223 -0.026 0.000 1.981 62 L HA -0.357 3.976 4.340 -0.011 0.000 0.237 62 L C 1.508 178.372 176.870 -0.011 0.000 1.095 62 L CA 2.764 57.596 54.840 -0.015 0.000 0.820 62 L CB -1.244 40.808 42.059 -0.012 0.000 0.914 62 L HN -0.376 7.835 8.230 -0.030 0.000 0.442 63 T N -0.619 113.930 114.554 -0.009 0.000 4.104 63 T HA -0.115 4.238 4.350 0.004 0.000 0.285 63 T C -0.938 173.762 174.700 -0.001 0.000 1.346 63 T CA -1.498 60.603 62.100 0.001 0.000 1.158 63 T CB -1.263 67.609 68.868 0.006 0.000 1.290 63 T HN -0.217 8.016 8.240 -0.012 0.000 0.975 64 E N 6.571 126.767 120.200 -0.006 0.000 3.225 64 E HA -0.522 4.013 4.350 -0.021 -0.197 0.289 64 E C -0.095 176.505 176.600 0.001 0.000 0.885 64 E CA 2.804 59.199 56.400 -0.009 0.000 0.986 64 E CB -0.062 29.636 29.700 -0.003 0.000 0.971 64 E HN -0.465 7.839 8.360 -0.006 0.052 0.508 65 N N -1.424 117.272 118.700 -0.007 0.000 2.678 65 N HA -0.374 4.367 4.740 0.002 0.000 0.249 65 N C -0.247 175.284 175.510 0.035 0.000 1.119 65 N CA 1.570 54.627 53.050 0.011 0.000 0.718 65 N CB -1.262 37.238 38.487 0.022 0.000 1.060 65 N HN 0.348 8.715 8.380 -0.022 0.000 0.552 66 G N -3.923 104.890 108.800 0.022 0.000 2.439 66 G HA2 -0.086 3.923 3.960 0.081 0.000 0.212 66 G HA3 -0.086 3.956 3.960 0.030 -0.064 0.212 66 G C -0.190 174.769 174.900 0.099 0.000 1.199 66 G CA 1.164 46.296 45.100 0.054 0.000 0.807 66 G HN 0.142 8.389 8.290 -0.007 0.039 0.537 67 A N 0.361 123.221 122.820 0.066 0.000 1.850 67 A HA -0.021 4.585 4.320 0.477 0.000 0.212 67 A C 1.530 179.126 177.584 0.020 0.000 1.208 67 A CA 2.679 54.812 52.037 0.161 0.000 0.609 67 A CB -0.509 18.480 19.000 -0.019 0.000 0.860 67 A HN -0.546 7.595 8.150 -0.014 0.000 0.448 68 E N -2.095 118.051 120.200 -0.089 0.000 2.279 68 E HA -0.389 4.045 4.350 0.140 0.000 0.205 68 E C 2.606 179.273 176.600 0.111 0.000 1.028 68 E CA 3.548 59.974 56.400 0.043 0.000 0.830 68 E CB -0.499 29.219 29.700 0.029 0.000 0.736 68 E HN 0.494 8.745 8.360 -0.182 0.000 0.478 69 S N -1.182 114.602 115.700 0.140 0.000 2.341 69 S HA -0.186 4.371 4.470 0.145 0.000 0.216 69 S C 1.648 176.419 174.600 0.285 0.000 1.034 69 S CA 3.819 62.128 58.200 0.182 0.000 0.964 69 S CB -0.376 62.926 63.200 0.170 0.000 0.882 69 S HN -0.249 8.088 8.310 0.122 0.046 0.469 70 V N 1.556 121.710 119.914 0.400 0.000 2.252 70 V HA -0.396 4.006 4.120 0.470 0.000 0.249 70 V C 1.701 178.211 176.094 0.694 0.000 1.056 70 V CA 3.651 66.293 62.300 0.570 0.000 1.022 70 V CB -0.483 31.776 31.823 0.727 0.000 0.641 70 V HN -0.768 7.650 8.190 0.379 0.000 0.445 71 L N -1.086 120.525 121.223 0.648 0.000 2.042 71 L HA -0.438 4.415 4.340 0.855 0.000 0.210 71 L C 1.558 178.655 176.870 0.379 0.000 1.076 71 L CA 3.762 58.913 54.840 0.517 0.000 0.749 71 L CB -0.438 41.613 42.059 -0.013 0.000 0.893 71 L HN -0.172 8.363 8.230 0.508 0.000 0.432 72 Q N -1.518 118.442 119.800 0.266 0.000 2.181 72 Q HA -0.371 4.067 4.340 0.163 0.000 0.205 72 Q C 2.677 178.847 176.000 0.282 0.000 0.980 72 Q CA 3.190 59.118 55.803 0.208 0.000 0.862 72 Q CB -0.140 28.688 28.738 0.149 0.000 0.905 72 Q HN -0.604 7.730 8.270 0.244 0.082 0.429 73 V N -0.078 120.039 119.914 0.338 0.000 2.719 73 V HA -0.321 4.147 4.120 0.580 0.000 0.252 73 V C 2.057 178.328 176.094 0.295 0.000 1.065 73 V CA 2.889 65.449 62.300 0.433 0.000 1.086 73 V CB -0.796 31.243 31.823 0.360 0.000 0.700 73 V HN -0.122 8.141 8.190 0.345 0.135 0.467 74 F N 1.193 121.312 119.950 0.282 0.000 2.163 74 F HA -0.271 4.321 4.527 0.108 0.000 0.297 74 F C 2.389 178.253 175.800 0.107 0.000 1.094 74 F CA 4.276 62.374 58.000 0.164 0.000 1.290 74 F CB -0.228 38.888 39.000 0.193 0.000 1.017 74 F HN -0.066 8.400 8.300 0.516 0.144 0.483 75 R N -1.438 119.251 120.500 0.315 0.000 2.093 75 R HA -0.237 4.190 4.340 0.144 0.000 0.224 75 R C 2.372 178.794 176.300 0.204 0.000 1.101 75 R CA 2.348 58.561 56.100 0.188 0.000 0.979 75 R CB -0.496 29.882 30.300 0.130 0.000 0.877 75 R HN 0.197 8.677 8.270 0.350 0.000 0.441 76 E N -0.487 119.893 120.200 0.300 0.000 2.051 76 E HA -0.244 4.265 4.350 0.264 0.000 0.192 76 E C 2.142 179.057 176.600 0.525 0.000 0.991 76 E CA 2.965 59.607 56.400 0.403 0.000 0.799 76 E CB -0.253 29.730 29.700 0.471 0.000 0.748 76 E HN -0.224 8.329 8.360 0.321 0.000 0.449 77 A N -1.011 122.023 122.820 0.357 0.000 1.933 77 A HA -0.243 3.861 4.320 -0.360 0.000 0.218 77 A C 1.885 179.464 177.584 -0.008 0.000 1.175 77 A CA 3.097 54.966 52.037 -0.280 0.000 0.628 77 A CB -0.779 17.764 19.000 -0.762 0.000 0.814 77 A HN -0.048 8.249 8.150 0.431 0.112 0.444 78 K N -1.466 118.964 120.400 0.050 0.000 2.147 78 K HA -0.225 4.214 4.320 -0.026 -0.135 0.205 78 K C 2.551 179.190 176.600 0.065 0.000 1.049 78 K CA 2.526 58.830 56.287 0.028 0.000 0.936 78 K CB -0.323 32.200 32.500 0.038 0.000 0.722 78 K HN -0.268 7.833 8.250 0.098 0.208 0.446 79 A N -0.601 122.289 122.820 0.118 0.000 1.968 79 A HA -0.077 4.294 4.320 0.084 0.000 0.217 79 A C 1.649 179.312 177.584 0.131 0.000 1.169 79 A CA 2.446 54.554 52.037 0.118 0.000 0.638 79 A CB -0.653 18.432 19.000 0.142 0.000 0.812 79 A HN -0.092 7.907 8.150 0.157 0.245 0.446 80 E N -3.390 116.916 120.200 0.177 0.000 2.396 80 E HA -0.256 4.207 4.350 0.189 0.000 0.200 80 E C 0.795 177.460 176.600 0.109 0.000 1.023 80 E CA 1.297 57.802 56.400 0.176 0.000 0.857 80 E CB 0.115 29.943 29.700 0.213 0.000 0.775 80 E HN -0.352 7.995 8.360 0.210 0.139 0.525 81 G N -3.108 105.743 108.800 0.085 0.000 2.284 81 G HA2 -0.359 3.635 3.960 0.057 0.000 0.201 81 G HA3 -0.359 3.641 3.960 0.068 0.000 0.201 81 G C 0.100 175.042 174.900 0.071 0.000 0.998 81 G CA -0.469 44.672 45.100 0.067 0.000 0.651 81 G HN -0.567 7.588 8.290 0.084 0.186 0.489 82 C N 0.911 120.265 119.300 0.090 0.000 2.727 82 C HA -0.156 4.439 4.460 0.224 0.000 0.401 82 C C -0.295 174.710 174.990 0.025 0.000 1.294 82 C CA 0.800 59.915 59.018 0.162 0.000 2.134 82 C CB 1.083 29.000 27.740 0.295 0.000 2.724 82 C HN -0.396 7.816 8.230 0.082 0.067 0.677 83 D N 2.541 122.936 120.400 -0.008 0.000 2.772 83 D HA 0.136 4.733 4.640 -0.072 0.000 0.273 83 D C -1.776 174.336 176.300 -0.313 0.000 1.233 83 D CA -1.083 52.856 54.000 -0.101 0.000 0.984 83 D CB -1.547 39.245 40.800 -0.012 0.000 1.000 83 D HN 0.323 8.788 8.370 0.159 0.000 0.514 84 I N 2.913 123.231 120.570 -0.420 0.000 2.241 84 I HA 0.057 4.058 4.170 -0.579 -0.178 0.294 84 I C -0.465 175.542 176.117 -0.183 0.000 1.145 84 I CA -0.623 60.405 61.300 -0.454 0.000 1.261 84 I CB -0.218 37.537 38.000 -0.408 0.000 1.475 84 I HN -0.672 7.307 8.210 -0.302 0.050 0.533 85 T N 10.187 124.655 114.554 -0.144 0.000 2.708 85 T HA -0.166 4.143 4.350 -0.068 0.000 0.257 85 T C -0.691 173.964 174.700 -0.075 0.000 1.002 85 T CA 1.271 63.321 62.100 -0.084 0.000 1.269 85 T CB -0.775 68.053 68.868 -0.066 0.000 0.966 85 T HN 0.367 8.511 8.240 -0.161 0.000 0.534 86 I N 7.251 127.788 120.570 -0.054 0.000 2.494 86 I HA -0.166 3.968 4.170 -0.061 0.000 0.289 86 I C -0.791 175.296 176.117 -0.050 0.000 1.106 86 I CA -1.027 60.246 61.300 -0.045 0.000 1.369 86 I CB -1.417 36.572 38.000 -0.018 0.000 1.410 86 I HN -0.100 8.083 8.210 -0.045 0.000 0.523 87 I N 9.062 129.609 120.570 -0.039 0.000 2.337 87 I HA 0.104 4.250 4.170 -0.040 0.000 0.285 87 I C -1.551 174.564 176.117 -0.003 0.000 1.041 87 I CA -1.083 60.201 61.300 -0.027 0.000 1.199 87 I CB 0.464 38.453 38.000 -0.019 0.000 1.370 87 I HN 0.138 8.213 8.210 -0.042 0.111 0.470 88 L N 7.473 128.659 121.223 -0.062 0.000 2.290 88 L HA 0.130 4.445 4.340 -0.041 0.000 0.284 88 L C -0.351 176.503 176.870 -0.027 0.000 1.078 88 L CA -0.265 54.511 54.840 -0.108 0.000 0.815 88 L CB 0.166 42.032 42.059 -0.322 0.000 1.162 88 L HN 0.312 8.491 8.230 -0.085 0.000 0.435 89 S N 0.000 115.742 115.700 0.070 0.000 2.498 89 S HA 0.000 4.494 4.470 0.040 0.000 0.327 89 S CA 0.000 58.247 58.200 0.079 0.000 1.107 89 S CB 0.000 63.269 63.200 0.115 0.000 0.593 89 S HN 0.000 8.406 8.310 0.161 0.000 0.517