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 1gd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKSQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYLHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 I N 3.506 124.047 120.570 -0.049 0.000 2.582 2 I HA 0.485 4.616 4.170 -0.065 0.000 0.292 2 I C -1.907 174.175 176.117 -0.058 0.000 1.066 2 I CA -1.953 59.308 61.300 -0.064 0.000 1.053 2 I CB 1.096 39.045 38.000 -0.083 0.000 1.241 2 I HN 0.086 8.269 8.210 -0.044 0.000 0.421 3 P HA 0.226 4.624 4.420 -0.038 0.000 0.302 3 P C 0.113 177.383 177.300 -0.049 0.000 1.301 3 P CA -0.682 62.389 63.100 -0.049 0.000 0.745 3 P CB 0.655 32.325 31.700 -0.050 0.000 1.331 4 G N -2.722 106.060 108.800 -0.030 0.000 3.047 4 G HA2 -0.237 3.856 3.960 0.003 0.000 0.203 4 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.203 4 G C -0.857 174.065 174.900 0.036 0.000 1.444 4 G CA -0.230 44.870 45.100 0.001 0.000 1.020 4 G HN 0.118 8.391 8.290 -0.028 0.000 0.563 5 G N 0.445 109.259 108.800 0.025 0.000 2.203 5 G HA2 -0.311 3.650 3.960 0.002 0.000 0.231 5 G HA3 -0.311 3.653 3.960 0.007 0.000 0.231 5 G C -0.274 174.649 174.900 0.039 0.000 1.058 5 G CA -0.445 44.665 45.100 0.017 0.000 0.781 5 G HN -0.344 7.902 8.290 0.007 0.048 0.496 6 L N -4.168 117.109 121.223 0.089 0.000 2.706 6 L HA -0.321 4.137 4.340 0.196 0.000 0.282 6 L C -0.144 176.728 176.870 0.003 0.000 1.219 6 L CA 0.415 55.328 54.840 0.122 0.000 0.935 6 L CB -1.218 40.930 42.059 0.148 0.000 1.204 6 L HN -0.309 7.967 8.230 0.077 0.000 0.491 7 S N 5.518 121.176 115.700 -0.069 0.000 2.349 7 S HA -0.294 4.137 4.470 -0.066 0.000 0.216 7 S C 0.136 174.688 174.600 -0.079 0.000 1.033 7 S CA 2.645 60.791 58.200 -0.089 0.000 1.021 7 S CB 0.580 63.690 63.200 -0.150 0.000 0.968 7 S HN 0.771 8.896 8.310 -0.128 0.109 0.426 8 E N -0.477 119.657 120.200 -0.109 0.000 3.489 8 E HA 0.129 4.427 4.350 -0.087 0.000 0.155 8 E C -2.309 174.210 176.600 -0.135 0.000 0.892 8 E CA -0.428 55.900 56.400 -0.120 0.000 0.997 8 E CB 2.704 32.309 29.700 -0.158 0.000 1.900 8 E HN -0.446 7.831 8.360 -0.138 0.000 0.372 9 A N -1.940 120.749 122.820 -0.218 0.000 1.829 9 A HA 0.194 4.559 4.320 -0.239 -0.188 0.237 9 A C -1.609 175.830 177.584 -0.241 0.000 1.992 9 A CA -0.068 51.846 52.037 -0.206 0.000 1.945 9 A CB -0.131 18.827 19.000 -0.070 0.000 0.649 9 A HN -0.038 7.960 8.150 -0.254 0.000 0.921 10 K N 1.202 121.336 120.400 -0.444 0.000 2.419 10 K HA 0.415 4.646 4.320 -0.149 0.000 0.246 10 K C -2.375 174.131 176.600 -0.156 0.000 1.037 10 K CA -2.404 53.722 56.287 -0.269 0.000 0.982 10 K CB 0.745 33.080 32.500 -0.274 0.000 1.283 10 K HN -0.436 7.341 8.250 -0.788 0.000 0.500 11 P HA 0.180 4.897 4.420 0.091 -0.242 0.267 11 P C -1.415 176.038 177.300 0.256 0.000 1.200 11 P CA -0.043 63.117 63.100 0.100 0.000 0.772 11 P CB 0.362 32.111 31.700 0.081 0.000 0.855 12 A N 1.963 124.941 122.820 0.262 0.000 2.365 12 A HA 0.428 4.993 4.320 0.408 0.000 0.318 12 A C -1.312 176.357 177.584 0.141 0.000 1.091 12 A CA -1.778 50.442 52.037 0.305 0.000 0.763 12 A CB 3.761 22.960 19.000 0.333 0.000 1.248 12 A HN 0.675 8.836 8.150 0.188 0.101 0.442 13 T N 1.362 115.966 114.554 0.084 0.000 2.555 13 T HA 0.550 4.925 4.350 0.042 0.000 0.234 13 T C -0.860 173.841 174.700 0.001 0.000 0.837 13 T CA -1.797 60.326 62.100 0.039 0.000 1.163 13 T CB -0.379 68.512 68.868 0.039 0.000 1.556 13 T HN -0.438 7.985 8.240 0.068 -0.143 0.520 14 P HA -0.112 4.292 4.420 -0.027 0.000 0.230 14 P C 0.324 177.594 177.300 -0.051 0.000 1.158 14 P CA 1.859 64.943 63.100 -0.027 0.000 0.769 14 P CB -0.134 31.553 31.700 -0.023 0.000 0.807 15 E N -3.535 116.627 120.200 -0.063 0.000 2.268 15 E HA -0.195 4.249 4.350 -0.101 -0.155 0.195 15 E C 1.761 178.258 176.600 -0.172 0.000 0.995 15 E CA 2.189 58.521 56.400 -0.113 0.000 0.836 15 E CB -0.956 28.673 29.700 -0.118 0.000 0.763 15 E HN 0.395 8.669 8.360 -0.044 0.060 0.491 16 I N -1.238 119.243 120.570 -0.147 0.000 3.427 16 I HA -0.112 3.916 4.170 -0.237 0.000 0.288 16 I C 1.376 177.453 176.117 -0.066 0.000 1.249 16 I CA 0.309 61.520 61.300 -0.148 0.000 1.421 16 I CB 0.266 38.217 38.000 -0.082 0.000 1.086 16 I HN -0.413 7.593 8.210 -0.095 0.147 0.448 17 Q N 0.334 120.101 119.800 -0.055 0.000 2.297 17 Q HA -0.299 4.026 4.340 -0.025 0.000 0.204 17 Q C 1.895 177.874 176.000 -0.035 0.000 0.962 17 Q CA 3.079 58.861 55.803 -0.035 0.000 0.879 17 Q CB -0.522 28.195 28.738 -0.035 0.000 0.947 17 Q HN -0.207 7.912 8.270 -0.062 0.113 0.462 18 E N -0.018 120.145 120.200 -0.062 0.000 2.042 18 E HA -0.182 4.140 4.350 -0.047 0.000 0.189 18 E C 1.927 178.486 176.600 -0.068 0.000 0.974 18 E CA 2.507 58.867 56.400 -0.066 0.000 0.806 18 E CB -0.634 29.011 29.700 -0.092 0.000 0.769 18 E HN -0.517 7.638 8.360 -0.083 0.155 0.451 19 I N -0.336 120.170 120.570 -0.106 0.000 2.335 19 I HA -0.386 3.717 4.170 -0.112 0.000 0.251 19 I C 2.116 178.241 176.117 0.013 0.000 1.129 19 I CA 3.403 64.646 61.300 -0.095 0.000 1.402 19 I CB -0.147 37.746 38.000 -0.178 0.000 1.069 19 I HN -0.829 7.298 8.210 -0.138 0.000 0.424 20 V N -0.061 119.873 119.914 0.033 0.000 2.649 20 V HA -0.376 3.870 4.120 0.210 0.000 0.248 20 V C 1.535 177.693 176.094 0.107 0.000 1.054 20 V CA 4.246 66.618 62.300 0.120 0.000 1.073 20 V CB -0.119 31.741 31.823 0.063 0.000 0.699 20 V HN 0.141 8.174 8.190 -0.010 0.151 0.463 21 D N -0.024 120.399 120.400 0.039 0.000 2.234 21 D HA -0.128 4.536 4.640 0.040 0.000 0.205 21 D C 1.961 178.265 176.300 0.007 0.000 0.962 21 D CA 2.941 56.955 54.000 0.023 0.000 0.855 21 D CB -0.185 40.613 40.800 -0.003 0.000 0.951 21 D HN 0.251 8.390 8.370 0.010 0.237 0.500 22 K N -1.671 118.728 120.400 -0.002 0.000 2.167 22 K HA -0.122 4.184 4.320 -0.022 0.000 0.203 22 K C 1.829 178.425 176.600 -0.008 0.000 1.052 22 K CA 2.687 58.964 56.287 -0.016 0.000 0.956 22 K CB 0.654 33.135 32.500 -0.033 0.000 0.735 22 K HN 0.229 8.251 8.250 -0.003 0.226 0.451 23 V N -7.045 112.875 119.914 0.011 0.000 3.431 23 V HA 0.286 4.399 4.120 -0.012 0.000 0.253 23 V C 0.720 176.767 176.094 -0.078 0.000 1.184 23 V CA 1.346 63.641 62.300 -0.009 0.000 1.104 23 V CB 0.896 32.743 31.823 0.041 0.000 0.799 23 V HN -0.791 7.421 8.190 0.036 0.000 0.462 24 K N 0.583 120.959 120.400 -0.039 0.000 2.281 24 K HA -0.363 3.792 4.320 -0.276 0.000 0.203 24 K C 2.079 178.619 176.600 -0.101 0.000 1.046 24 K CA 3.390 59.622 56.287 -0.092 0.000 0.938 24 K CB -1.137 31.408 32.500 0.076 0.000 0.737 24 K HN 0.046 8.315 8.250 0.032 0.000 0.458 25 S N 0.215 115.877 115.700 -0.064 0.000 2.357 25 S HA -0.293 4.147 4.470 -0.050 0.000 0.221 25 S C 1.693 176.249 174.600 -0.075 0.000 1.031 25 S CA 3.620 61.786 58.200 -0.056 0.000 0.982 25 S CB -0.673 62.506 63.200 -0.036 0.000 0.853 25 S HN 0.076 8.317 8.310 -0.045 0.042 0.458 26 Q N 0.447 120.201 119.800 -0.077 0.000 2.187 26 Q HA -0.205 4.104 4.340 -0.052 0.000 0.199 26 Q C 2.015 177.927 176.000 -0.147 0.000 0.957 26 Q CA 2.538 58.297 55.803 -0.073 0.000 0.857 26 Q CB 0.199 28.917 28.738 -0.033 0.000 0.929 26 Q HN -0.649 7.580 8.270 -0.068 0.000 0.453 27 L N -1.164 119.907 121.223 -0.253 0.000 2.141 27 L HA -0.293 3.687 4.340 -0.600 0.000 0.209 27 L C 1.558 178.185 176.870 -0.405 0.000 1.094 27 L CA 3.160 57.696 54.840 -0.506 0.000 0.763 27 L CB 0.072 41.693 42.059 -0.730 0.000 0.908 27 L HN 0.665 8.576 8.230 -0.213 0.191 0.437 28 E N -0.789 119.256 120.200 -0.259 0.000 2.023 28 E HA -0.448 3.886 4.350 -0.169 -0.085 0.196 28 E C 1.707 178.233 176.600 -0.123 0.000 1.003 28 E CA 3.773 60.075 56.400 -0.163 0.000 0.809 28 E CB -0.059 29.583 29.700 -0.096 0.000 0.755 28 E HN 0.207 8.211 8.360 -0.221 0.224 0.449 29 E N -6.005 114.137 120.200 -0.096 0.000 2.437 29 E HA -0.079 4.242 4.350 -0.048 0.000 0.189 29 E C 0.771 177.342 176.600 -0.049 0.000 1.054 29 E CA 0.560 56.926 56.400 -0.058 0.000 0.874 29 E CB -0.469 29.208 29.700 -0.038 0.000 1.011 29 E HN -0.690 7.612 8.360 -0.097 0.000 0.474 30 K N -1.274 119.075 120.400 -0.086 0.000 2.056 30 K HA -0.016 4.315 4.320 0.018 0.000 0.205 30 K C 1.082 177.688 176.600 0.009 0.000 1.035 30 K CA 1.728 57.999 56.287 -0.027 0.000 0.955 30 K CB 0.970 33.419 32.500 -0.085 0.000 0.769 30 K HN -0.587 7.360 8.250 -0.152 0.211 0.447 31 T N -1.247 113.273 114.554 -0.057 0.000 3.269 31 T HA 0.173 4.560 4.350 0.061 0.000 0.269 31 T C -1.767 172.914 174.700 -0.032 0.000 0.993 31 T CA -0.715 61.393 62.100 0.014 0.000 0.909 31 T CB 0.040 68.966 68.868 0.096 0.000 1.115 31 T HN -0.621 7.496 8.240 -0.204 0.000 0.543 32 N N -2.428 116.241 118.700 -0.051 0.000 2.708 32 N HA -0.477 4.345 4.740 -0.045 -0.109 0.249 32 N C -0.930 174.546 175.510 -0.057 0.000 1.097 32 N CA 1.130 54.155 53.050 -0.043 0.000 0.710 32 N CB -1.204 37.276 38.487 -0.013 0.000 1.032 32 N HN -0.138 8.195 8.380 -0.054 0.015 0.551 33 E N -1.019 119.112 120.200 -0.115 0.000 4.452 33 E HA -0.126 4.195 4.350 -0.048 0.000 0.538 33 E C -0.100 176.462 176.600 -0.062 0.000 0.919 33 E CA 0.063 56.397 56.400 -0.110 0.000 3.456 33 E CB 1.091 30.617 29.700 -0.290 0.000 2.092 33 E HN -0.366 7.875 8.360 -0.166 0.020 0.530 34 T N -4.208 110.335 114.554 -0.019 0.000 3.822 34 T HA -0.064 4.518 4.350 -0.007 -0.236 0.318 34 T C -1.618 173.174 174.700 0.152 0.000 0.894 34 T CA 0.871 62.992 62.100 0.035 0.000 1.147 34 T CB 1.004 69.895 68.868 0.039 0.000 1.088 34 T HN -0.069 8.165 8.240 -0.010 0.000 0.529 35 Y N -1.557 118.701 120.300 -0.071 0.000 3.344 35 Y HA -0.553 3.958 4.550 -0.065 0.000 0.383 35 Y C 1.656 177.524 175.900 -0.052 0.000 1.088 35 Y CA 1.916 59.978 58.100 -0.064 0.000 1.269 35 Y CB -0.845 37.575 38.460 -0.068 0.000 0.992 35 Y HN -0.415 8.124 8.280 0.432 0.000 0.533 36 G N -2.154 106.684 108.800 0.064 0.000 2.708 36 G HA2 -0.438 3.525 3.960 0.005 0.000 0.229 36 G HA3 -0.438 3.539 3.960 0.029 0.000 0.229 36 G C -0.652 174.228 174.900 -0.033 0.000 1.236 36 G CA 0.977 46.085 45.100 0.012 0.000 0.749 36 G HN 0.346 8.650 8.290 0.023 0.000 0.515 37 K N 2.178 122.556 120.400 -0.037 0.000 2.520 37 K HA 0.134 4.425 4.320 -0.048 0.000 0.205 37 K C -0.885 175.656 176.600 -0.098 0.000 1.035 37 K CA -0.400 55.854 56.287 -0.055 0.000 1.188 37 K CB 0.373 32.851 32.500 -0.037 0.000 0.894 37 K HN -0.136 7.997 8.250 -0.012 0.109 0.497 38 L N -5.859 115.277 121.223 -0.146 0.000 2.333 38 L HA 0.393 4.643 4.340 -0.189 -0.024 0.269 38 L C -0.929 175.834 176.870 -0.178 0.000 1.010 38 L CA -3.026 51.689 54.840 -0.209 0.000 0.818 38 L CB 2.066 43.916 42.059 -0.348 0.000 1.306 38 L HN -0.755 7.280 8.230 -0.140 0.112 0.430 39 E N -1.350 118.747 120.200 -0.171 0.000 2.109 39 E HA 0.235 4.534 4.350 -0.084 0.000 0.278 39 E C -1.255 175.294 176.600 -0.085 0.000 0.954 39 E CA -1.821 54.515 56.400 -0.107 0.000 0.779 39 E CB 1.135 30.785 29.700 -0.084 0.000 1.093 39 E HN -0.200 8.037 8.360 -0.206 0.000 0.401 40 A N 5.770 128.566 122.820 -0.041 0.000 2.410 40 A HA 0.009 4.347 4.320 0.029 0.000 0.292 40 A C -0.880 176.763 177.584 0.097 0.000 1.232 40 A CA -0.031 52.025 52.037 0.032 0.000 0.893 40 A CB 0.082 19.108 19.000 0.042 0.000 1.131 40 A HN 0.773 8.897 8.150 -0.044 0.000 0.530 41 V N 2.169 122.173 119.914 0.149 0.000 2.788 41 V HA -0.160 4.032 4.120 0.119 0.000 0.251 41 V C 0.075 176.271 176.094 0.170 0.000 1.068 41 V CA 2.215 64.609 62.300 0.156 0.000 1.090 41 V CB 0.873 32.822 31.823 0.210 0.000 0.710 41 V HN -0.226 8.074 8.190 0.184 0.000 0.467 42 Q N -3.003 116.924 119.800 0.212 0.000 2.737 42 Q HA 0.611 5.168 4.340 0.245 -0.070 0.307 42 Q C -2.226 173.976 176.000 0.336 0.000 0.905 42 Q CA -1.198 54.732 55.803 0.212 0.000 0.753 42 Q CB 3.915 32.702 28.738 0.081 0.000 1.463 42 Q HN -0.714 7.693 8.270 0.229 0.000 0.455 43 Y N -5.007 115.375 120.300 0.137 0.000 2.713 43 Y HA 0.829 5.622 4.550 0.217 -0.113 0.335 43 Y C -2.459 173.508 175.900 0.111 0.000 1.222 43 Y CA -1.215 56.987 58.100 0.171 0.000 1.061 43 Y CB 3.006 41.587 38.460 0.201 0.000 1.314 43 Y HN 0.589 8.729 8.280 -0.234 0.000 0.453 44 K N -1.366 119.166 120.400 0.220 0.000 2.137 44 K HA 0.403 4.629 4.320 -0.158 0.000 0.251 44 K C -1.596 174.868 176.600 -0.227 0.000 1.048 44 K CA -1.485 54.788 56.287 -0.024 0.000 0.873 44 K CB 3.225 35.762 32.500 0.062 0.000 1.442 44 K HN 0.992 9.350 8.250 0.394 0.128 0.467 45 T N -3.976 110.295 114.554 -0.472 0.000 2.840 45 T HA 0.212 4.049 4.350 -1.057 -0.121 0.317 45 T C -2.176 172.149 174.700 -0.626 0.000 1.401 45 T CA -0.902 60.718 62.100 -0.801 0.000 1.028 45 T CB 3.067 71.452 68.868 -0.805 0.000 1.317 45 T HN -0.048 8.000 8.240 -0.320 0.000 0.495 46 Q N 1.323 120.780 119.800 -0.572 0.000 2.605 46 Q HA 0.398 4.637 4.340 -0.167 0.000 0.296 46 Q C -2.219 173.714 176.000 -0.113 0.000 1.056 46 Q CA -1.187 54.475 55.803 -0.234 0.000 0.778 46 Q CB 4.057 32.754 28.738 -0.067 0.000 1.497 46 Q HN -0.188 7.712 8.270 -0.617 0.000 0.443 47 V N 2.971 122.860 119.914 -0.042 0.000 2.409 47 V HA 0.307 4.436 4.120 0.014 0.000 0.290 47 V C -1.049 175.049 176.094 0.007 0.000 1.017 47 V CA -0.187 62.111 62.300 -0.004 0.000 0.841 47 V CB 0.969 32.786 31.823 -0.009 0.000 1.003 47 V HN 0.488 8.660 8.190 -0.030 0.000 0.426 48 V N 5.905 125.832 119.914 0.021 0.000 6.955 48 V HA 0.323 4.436 4.120 -0.011 0.000 0.256 48 V C 0.378 176.492 176.094 0.034 0.000 1.615 48 V CA -0.812 61.482 62.300 -0.009 0.000 0.750 48 V CB 1.049 32.819 31.823 -0.088 0.000 1.819 48 V HN -0.436 7.789 8.190 0.057 0.000 0.345 49 A N 3.279 126.110 122.820 0.019 0.000 2.958 49 A HA 0.008 4.393 4.320 0.108 0.000 0.247 49 A C -0.977 176.811 177.584 0.340 0.000 1.679 49 A CA 0.225 52.347 52.037 0.142 0.000 1.345 49 A CB -2.466 16.613 19.000 0.131 0.000 1.013 49 A HN 0.317 8.404 8.150 -0.105 0.000 0.641 50 G N -0.601 108.352 108.800 0.255 0.000 2.253 50 G HA2 -0.166 3.897 3.960 0.171 0.000 0.190 50 G HA3 -0.166 4.175 3.960 0.360 -0.164 0.190 50 G C -2.320 172.727 174.900 0.246 0.000 1.274 50 G CA -0.098 45.164 45.100 0.270 0.000 1.275 50 G HN 0.059 8.347 8.290 0.161 0.099 0.518 51 T N 4.876 119.608 114.554 0.297 0.000 2.991 51 T HA 0.597 5.183 4.350 0.159 -0.141 0.303 51 T C -1.234 173.679 174.700 0.356 0.000 1.015 51 T CA -1.384 60.861 62.100 0.242 0.000 1.007 51 T CB 1.716 70.704 68.868 0.198 0.000 1.034 51 T HN 0.501 8.788 8.240 0.312 0.141 0.446 52 N N 7.496 126.353 118.700 0.263 0.000 2.592 52 N HA 0.841 5.920 4.740 0.487 -0.047 0.292 52 N C -1.409 174.179 175.510 0.131 0.000 1.260 52 N CA -1.630 51.623 53.050 0.338 0.000 0.910 52 N CB 3.189 41.886 38.487 0.349 0.000 1.257 52 N HN -0.049 8.394 8.380 0.106 0.000 0.569 53 Y N -2.649 117.667 120.300 0.027 0.000 2.396 53 Y HA 0.161 4.732 4.550 -0.202 -0.142 0.332 53 Y C -1.610 174.430 175.900 0.232 0.000 1.034 53 Y CA -0.705 57.377 58.100 -0.030 0.000 1.057 53 Y CB 4.264 42.763 38.460 0.065 0.000 1.220 53 Y HN 1.030 9.468 8.280 0.459 0.117 0.440 54 Y N 1.750 122.223 120.300 0.288 0.000 2.361 54 Y HA 0.869 5.866 4.550 0.314 -0.259 0.332 54 Y C -0.239 175.863 175.900 0.338 0.000 1.101 54 Y CA -3.945 54.329 58.100 0.290 0.000 1.137 54 Y CB 1.660 40.241 38.460 0.201 0.000 1.207 54 Y HN 0.038 8.073 8.280 -0.198 0.127 0.463 55 I N -0.278 120.598 120.570 0.511 0.000 2.533 55 I HA 0.342 4.906 4.170 0.458 -0.119 0.290 55 I C -1.324 175.059 176.117 0.444 0.000 1.056 55 I CA -2.669 58.891 61.300 0.433 0.000 1.057 55 I CB 2.755 40.949 38.000 0.324 0.000 1.240 55 I HN 0.059 8.568 8.210 0.498 0.000 0.423 56 K N 7.837 128.476 120.400 0.398 0.000 2.222 56 K HA 0.155 4.495 4.320 0.033 0.000 0.243 56 K C -1.679 175.078 176.600 0.262 0.000 1.160 56 K CA -0.590 55.866 56.287 0.281 0.000 1.090 56 K CB -0.210 32.466 32.500 0.293 0.000 1.694 56 K HN 0.395 8.748 8.250 0.366 0.116 0.361 57 V N 3.578 123.567 119.914 0.125 0.000 2.630 57 V HA 0.409 4.685 4.120 0.052 -0.125 0.305 57 V C -2.492 173.436 176.094 -0.276 0.000 1.046 57 V CA -2.802 59.483 62.300 -0.025 0.000 0.934 57 V CB 3.553 35.272 31.823 -0.175 0.000 1.003 57 V HN -0.087 8.094 8.190 0.035 0.029 0.451 58 R N 6.555 126.714 120.500 -0.568 0.000 2.758 58 R HA 0.537 4.360 4.340 -1.059 -0.118 0.265 58 R C -1.668 174.349 176.300 -0.471 0.000 1.016 58 R CA -1.707 53.852 56.100 -0.901 0.000 1.040 58 R CB 3.246 32.814 30.300 -1.220 0.000 1.152 58 R HN 0.166 8.205 8.270 -0.384 0.000 0.503 59 A N 0.517 123.111 122.820 -0.375 0.000 2.610 59 A HA 0.372 4.559 4.320 -0.223 0.000 0.290 59 A C -1.787 175.696 177.584 -0.168 0.000 1.001 59 A CA -0.435 51.464 52.037 -0.230 0.000 1.004 59 A CB 0.431 19.326 19.000 -0.174 0.000 1.220 59 A HN -0.001 7.902 8.150 -0.411 0.000 0.507 60 G N -0.137 108.552 108.800 -0.185 0.000 2.667 60 G HA2 -0.118 3.783 3.960 -0.097 0.000 0.081 60 G HA3 -0.118 3.781 3.960 -0.101 0.000 0.081 60 G C -2.643 172.186 174.900 -0.119 0.000 1.105 60 G CA 0.961 45.988 45.100 -0.121 0.000 1.326 60 G HN -0.385 7.755 8.290 -0.250 0.000 0.603 61 D N -1.299 119.046 120.400 -0.092 0.000 2.704 61 D HA 0.122 4.718 4.640 -0.074 0.000 0.291 61 D C -1.079 175.203 176.300 -0.030 0.000 1.610 61 D CA 0.424 54.388 54.000 -0.061 0.000 0.807 61 D CB 0.618 41.395 40.800 -0.037 0.000 1.233 61 D HN -0.220 8.102 8.370 -0.081 0.000 0.445 62 N N -1.495 117.183 118.700 -0.038 0.000 2.425 62 N HA 0.061 4.830 4.740 0.047 0.000 0.237 62 N C -2.249 173.272 175.510 0.018 0.000 1.406 62 N CA 0.380 53.438 53.050 0.013 0.000 1.198 62 N CB 1.223 39.715 38.487 0.009 0.000 1.331 62 N HN -0.421 7.911 8.380 -0.079 0.000 0.550 63 K N -1.456 118.926 120.400 -0.029 0.000 2.562 63 K HA 0.290 4.831 4.320 0.063 -0.183 0.267 63 K C -2.421 174.096 176.600 -0.137 0.000 0.938 63 K CA -0.197 56.080 56.287 -0.018 0.000 0.840 63 K CB 3.481 35.950 32.500 -0.051 0.000 1.390 63 K HN -0.710 7.473 8.250 -0.112 0.000 0.428 64 Y N -0.366 119.874 120.300 -0.100 0.000 2.576 64 Y HA 0.416 4.976 4.550 -0.177 -0.117 0.346 64 Y C -1.715 174.050 175.900 -0.225 0.000 1.018 64 Y CA -0.835 57.155 58.100 -0.184 0.000 1.050 64 Y CB 5.254 43.581 38.460 -0.222 0.000 1.280 64 Y HN 0.767 9.012 8.280 0.120 0.107 0.474 65 L N -2.051 119.092 121.223 -0.133 0.000 2.409 65 L HA 0.410 4.885 4.340 -0.101 -0.196 0.272 65 L C -1.556 175.178 176.870 -0.227 0.000 0.980 65 L CA -0.598 54.160 54.840 -0.137 0.000 0.826 65 L CB 2.788 44.810 42.059 -0.062 0.000 1.268 65 L HN 1.204 9.238 8.230 -0.132 0.116 0.407 66 H N 4.211 123.128 119.070 -0.255 0.000 2.597 66 H HA 0.741 5.506 4.556 -0.136 -0.291 0.303 66 H C 0.104 175.240 175.328 -0.319 0.000 1.057 66 H CA -1.394 54.388 56.048 -0.443 0.000 1.261 66 H CB 0.401 29.423 29.762 -1.233 0.000 1.397 66 H HN 0.159 8.334 8.280 -0.323 -0.088 0.461 67 L N 0.341 121.704 121.223 0.234 0.000 2.387 67 L HA 0.432 5.016 4.340 0.406 0.000 0.266 67 L C -1.284 175.839 176.870 0.422 0.000 1.059 67 L CA -0.967 54.100 54.840 0.378 0.000 0.801 67 L CB 1.195 43.556 42.059 0.504 0.000 1.223 67 L HN -0.377 8.030 8.230 0.294 0.000 0.456 68 K N 0.855 121.527 120.400 0.453 0.000 2.592 68 K HA 0.339 5.163 4.320 0.674 -0.100 0.212 68 K C -1.305 175.583 176.600 0.479 0.000 1.013 68 K CA -1.203 55.381 56.287 0.495 0.000 1.034 68 K CB 0.817 33.515 32.500 0.331 0.000 1.292 68 K HN 0.619 9.108 8.250 0.477 0.047 0.521 69 V N 4.948 125.147 119.914 0.474 0.000 2.508 69 V HA -0.066 4.242 4.120 0.314 0.000 0.281 69 V C -1.909 174.457 176.094 0.453 0.000 1.041 69 V CA 0.122 62.646 62.300 0.374 0.000 1.016 69 V CB 0.393 32.389 31.823 0.287 0.000 0.984 69 V HN 0.373 8.875 8.190 0.520 0.000 0.478 70 F N 9.622 129.695 119.950 0.204 0.000 2.507 70 F HA 0.323 5.172 4.527 0.202 -0.201 0.325 70 F C -2.808 173.067 175.800 0.126 0.000 1.116 70 F CA -2.677 55.430 58.000 0.178 0.000 0.930 70 F CB 3.664 42.763 39.000 0.164 0.000 1.146 70 F HN 0.192 8.705 8.300 0.380 0.014 0.447 71 K N 6.493 126.892 120.400 -0.001 0.000 2.259 71 K HA 0.376 4.527 4.320 -0.467 -0.111 0.252 71 K C -1.534 174.891 176.600 -0.292 0.000 0.936 71 K CA -1.841 54.270 56.287 -0.293 0.000 0.810 71 K CB 3.879 36.369 32.500 -0.017 0.000 1.143 71 K HN 0.809 9.199 8.250 0.490 0.154 0.427 72 S N 3.232 118.720 115.700 -0.354 0.000 3.798 72 S HA 0.474 5.312 4.470 0.177 -0.262 0.185 72 S C -0.395 174.210 174.600 0.009 0.000 0.882 72 S CA -0.201 57.960 58.200 -0.064 0.000 1.488 72 S CB 1.542 64.672 63.200 -0.116 0.000 0.639 72 S HN 0.356 8.430 8.310 -0.394 0.000 0.687 73 L N -4.693 116.533 121.223 0.004 0.000 1.466 73 L HA 0.065 4.403 4.340 -0.003 0.000 0.451 73 L C -2.044 174.839 176.870 0.022 0.000 0.954 73 L CA 1.819 56.667 54.840 0.013 0.000 2.422 73 L CB -2.197 39.881 42.059 0.033 0.000 1.472 73 L HN 0.160 8.387 8.230 -0.006 0.000 0.588 74 P HA 0.014 4.453 4.420 0.032 0.000 0.233 74 P C -0.057 177.264 177.300 0.036 0.000 1.167 74 P CA 1.298 64.423 63.100 0.041 0.000 0.770 74 P CB -0.093 31.641 31.700 0.057 0.000 0.837 75 G N -0.934 107.886 108.800 0.032 0.000 5.102 75 G HA2 0.446 4.418 3.960 0.020 0.000 0.212 75 G HA3 0.446 4.444 3.960 0.040 -0.014 0.212 75 G C -0.266 174.631 174.900 -0.006 0.000 0.832 75 G CA 0.149 45.263 45.100 0.023 0.000 0.718 75 G HN -0.530 7.797 8.290 0.030 -0.019 0.506 76 Q N -0.366 119.425 119.800 -0.015 0.000 2.231 76 Q HA -0.507 3.962 4.340 -0.054 -0.162 0.217 76 Q C 0.728 176.699 176.000 -0.050 0.000 1.013 76 Q CA 2.682 58.462 55.803 -0.038 0.000 0.917 76 Q CB -1.044 27.680 28.738 -0.024 0.000 0.968 76 Q HN -0.600 7.667 8.270 -0.004 0.000 0.414 77 N N -1.594 117.089 118.700 -0.029 0.000 2.171 77 N HA -0.316 4.410 4.740 -0.023 0.000 0.200 77 N C 0.383 175.867 175.510 -0.043 0.000 0.991 77 N CA 2.086 55.121 53.050 -0.025 0.000 0.906 77 N CB -0.715 37.767 38.487 -0.008 0.000 1.060 77 N HN -0.039 8.308 8.380 -0.017 0.023 0.510 78 E N -0.450 119.713 120.200 -0.062 0.000 1.999 78 E HA -0.177 4.137 4.350 -0.061 0.000 0.194 78 E C -0.166 176.334 176.600 -0.166 0.000 0.995 78 E CA 1.070 57.407 56.400 -0.106 0.000 0.825 78 E CB 0.207 29.821 29.700 -0.142 0.000 0.777 78 E HN -0.422 7.895 8.360 -0.050 0.012 0.459 79 D N -1.452 118.798 120.400 -0.251 0.000 10.616 79 D HA -0.253 4.234 4.640 -0.256 0.000 0.332 79 D C -0.677 175.484 176.300 -0.233 0.000 3.007 79 D CA 1.403 55.265 54.000 -0.230 0.000 2.638 79 D CB 0.361 41.086 40.800 -0.125 0.000 1.132 79 D HN -0.113 8.086 8.370 -0.285 0.000 0.895 80 L N -7.472 113.615 121.223 -0.226 0.000 4.061 80 L HA -0.383 3.906 4.340 -0.086 0.000 0.466 80 L C -0.901 175.914 176.870 -0.090 0.000 1.140 80 L CA 1.478 56.244 54.840 -0.125 0.000 0.764 80 L CB -1.611 40.403 42.059 -0.076 0.000 1.688 80 L HN 0.250 8.344 8.230 -0.227 0.000 0.855 81 V N 1.302 121.109 119.914 -0.178 0.000 2.223 81 V HA -0.058 4.069 4.120 0.012 0.000 0.249 81 V C -0.609 175.612 176.094 0.211 0.000 1.233 81 V CA -0.448 61.851 62.300 -0.001 0.000 1.131 81 V CB -1.084 30.711 31.823 -0.046 0.000 1.298 81 V HN 0.597 8.442 8.190 -0.458 0.070 0.498 82 L N 7.526 128.867 121.223 0.196 0.000 2.699 82 L HA -0.077 4.775 4.340 0.363 -0.295 0.283 82 L C -0.767 176.306 176.870 0.338 0.000 1.166 82 L CA 0.715 55.730 54.840 0.293 0.000 1.043 82 L CB -0.949 41.236 42.059 0.212 0.000 1.369 82 L HN -0.478 7.824 8.230 0.119 0.000 0.462 83 T N 5.138 119.896 114.554 0.340 0.000 3.107 83 T HA 0.087 4.593 4.350 0.260 0.000 0.249 83 T C -0.593 174.166 174.700 0.099 0.000 1.096 83 T CA 0.898 63.144 62.100 0.242 0.000 1.012 83 T CB 0.323 69.317 68.868 0.211 0.000 0.977 83 T HN -0.212 8.266 8.240 0.397 0.000 0.527 84 G N 0.367 109.256 108.800 0.147 0.000 2.612 84 G HA2 0.412 4.122 3.960 -0.418 0.000 0.298 84 G HA3 0.412 4.374 3.960 0.004 0.000 0.298 84 G C -3.011 171.935 174.900 0.077 0.000 1.336 84 G CA -0.569 44.474 45.100 -0.096 0.000 0.953 84 G HN -0.769 7.647 8.290 0.314 0.063 0.482 85 Y N -6.035 114.416 120.300 0.251 0.000 3.042 85 Y HA 0.457 5.259 4.550 0.088 -0.199 0.411 85 Y C -2.795 173.164 175.900 0.099 0.000 1.167 85 Y CA -1.395 56.787 58.100 0.136 0.000 1.206 85 Y CB 1.263 39.754 38.460 0.051 0.000 1.677 85 Y HN 0.038 8.122 8.280 -0.328 0.000 0.465 86 Q N -0.413 119.516 119.800 0.215 0.000 2.479 86 Q HA 0.395 4.908 4.340 0.288 0.000 0.276 86 Q C -2.487 173.595 176.000 0.137 0.000 0.989 86 Q CA -0.753 55.145 55.803 0.159 0.000 0.864 86 Q CB 5.086 33.804 28.738 -0.034 0.000 1.444 86 Q HN 0.184 8.489 8.270 0.186 0.077 0.388 87 V N -3.654 116.348 119.914 0.147 0.000 3.182 87 V HA 0.419 4.596 4.120 0.094 0.000 0.308 87 V C -2.050 174.087 176.094 0.073 0.000 1.240 87 V CA -3.512 58.858 62.300 0.117 0.000 1.063 87 V CB 3.577 35.495 31.823 0.159 0.000 1.076 87 V HN -0.149 8.138 8.190 0.161 0.000 0.446 88 D N -3.592 116.833 120.400 0.041 0.000 2.886 88 D HA -0.474 4.169 4.640 0.005 0.000 0.221 88 D C -1.668 174.657 176.300 0.041 0.000 1.227 88 D CA 1.261 55.277 54.000 0.028 0.000 0.746 88 D CB -2.232 38.589 40.800 0.034 0.000 0.935 88 D HN 0.286 8.674 8.370 0.030 0.000 0.399 89 K N -1.835 118.591 120.400 0.044 0.000 2.512 89 K HA 0.265 4.622 4.320 0.060 0.000 0.263 89 K C -1.936 174.709 176.600 0.075 0.000 0.966 89 K CA -1.298 55.028 56.287 0.064 0.000 0.851 89 K CB 3.913 36.463 32.500 0.084 0.000 1.395 89 K HN -0.853 7.415 8.250 0.030 0.000 0.440 90 N N 0.148 118.893 118.700 0.074 0.000 2.390 90 N HA 0.032 4.836 4.740 0.108 0.000 0.259 90 N C -1.039 174.511 175.510 0.067 0.000 1.395 90 N CA 1.427 54.526 53.050 0.080 0.000 0.852 90 N CB 0.334 38.860 38.487 0.064 0.000 1.371 90 N HN 0.371 8.791 8.380 0.068 0.000 0.491 91 K N -1.840 118.602 120.400 0.071 0.000 2.705 91 K HA 0.080 4.431 4.320 0.052 0.000 0.197 91 K C -1.213 175.435 176.600 0.079 0.000 1.624 91 K CA 1.083 57.407 56.287 0.062 0.000 1.197 91 K CB 0.462 32.994 32.500 0.054 0.000 1.603 91 K HN -0.390 7.909 8.250 0.082 0.000 0.597 92 D N -0.893 119.572 120.400 0.108 0.000 2.623 92 D HA 0.114 4.829 4.640 0.126 0.000 0.252 92 D C -1.936 174.513 176.300 0.249 0.000 1.294 92 D CA -0.121 53.968 54.000 0.150 0.000 0.824 92 D CB 0.265 41.148 40.800 0.137 0.000 1.070 92 D HN -0.272 8.163 8.370 0.107 0.000 0.487 93 D N -1.819 118.709 120.400 0.213 0.000 3.163 93 D HA 0.033 4.961 4.640 0.481 0.000 0.284 93 D C -1.637 174.888 176.300 0.376 0.000 1.368 93 D CA -0.438 53.728 54.000 0.276 0.000 0.895 93 D CB -0.263 40.564 40.800 0.045 0.000 1.061 93 D HN -0.159 8.234 8.370 0.144 0.063 0.496 94 E N -1.535 118.912 120.200 0.412 0.000 2.133 94 E HA 0.112 4.643 4.350 0.301 0.000 0.274 94 E C -0.639 176.063 176.600 0.169 0.000 0.930 94 E CA -0.952 55.635 56.400 0.311 0.000 0.770 94 E CB 0.758 30.530 29.700 0.120 0.000 1.104 94 E HN -0.830 7.674 8.360 0.352 0.067 0.403 95 L N 3.525 124.810 121.223 0.104 0.000 5.531 95 L HA -0.475 3.823 4.340 -0.069 0.000 0.053 95 L C -0.017 176.517 176.870 -0.559 0.000 2.831 95 L CA 2.555 57.273 54.840 -0.204 0.000 1.552 95 L CB -1.025 41.009 42.059 -0.042 0.000 2.889 95 L HN 0.735 9.182 8.230 0.361 0.000 0.964 96 T N 0.868 115.318 114.554 -0.173 0.000 2.959 96 T HA 0.042 4.484 4.350 0.155 0.000 0.254 96 T C 0.733 175.247 174.700 -0.310 0.000 1.003 96 T CA 1.233 63.267 62.100 -0.110 0.000 0.950 96 T CB 0.398 69.184 68.868 -0.136 0.000 1.090 96 T HN 0.052 8.230 8.240 -0.103 0.000 0.503 97 G N 1.732 110.420 108.800 -0.186 0.000 2.916 97 G HA2 -0.198 3.584 3.960 -0.295 0.000 0.205 97 G HA3 -0.198 3.689 3.960 -0.121 0.000 0.205 97 G C -0.461 174.328 174.900 -0.186 0.000 1.163 97 G CA 0.213 45.186 45.100 -0.212 0.000 0.821 97 G HN -0.166 8.058 8.290 -0.110 0.000 0.515 98 F N 0.000 119.902 119.950 -0.079 0.000 2.286 98 F HA 0.000 4.688 4.527 0.047 -0.133 0.279 98 F CA 0.000 58.013 58.000 0.022 0.000 1.383 98 F CB 0.000 39.093 39.000 0.156 0.000 1.145 98 F HN 0.000 8.094 8.300 -0.084 0.156 0.574