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 1ab7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 4.346 4.320 0.043 0.000 0.191 1 K C 0.000 176.649 176.600 0.081 0.000 0.988 1 K CA 0.000 56.328 56.287 0.069 0.000 0.838 1 K CB 0.000 32.537 32.500 0.062 0.000 1.064 2 K N 0.279 120.712 120.400 0.055 0.000 2.621 2 K HA 0.258 4.779 4.320 0.048 -0.172 0.233 2 K C -1.652 174.956 176.600 0.013 0.000 0.972 2 K CA -1.021 55.288 56.287 0.037 0.000 0.988 2 K CB 1.034 33.546 32.500 0.020 0.000 1.187 2 K HN 0.290 8.566 8.250 0.043 0.000 0.471 3 A N 5.299 128.120 122.820 0.001 0.000 2.302 3 A HA 0.177 4.705 4.320 -0.035 -0.230 0.285 3 A C -2.173 175.336 177.584 -0.125 0.000 1.105 3 A CA -1.077 50.923 52.037 -0.060 0.000 0.816 3 A CB 2.085 21.031 19.000 -0.091 0.000 1.067 3 A HN 0.113 8.186 8.150 0.023 0.091 0.489 4 V N 0.028 119.847 119.914 -0.158 0.000 2.612 4 V HA 0.345 4.554 4.120 -0.169 -0.191 0.301 4 V C -1.267 174.663 176.094 -0.273 0.000 1.059 4 V CA -1.257 60.939 62.300 -0.174 0.000 0.886 4 V CB 2.805 34.570 31.823 -0.096 0.000 1.007 4 V HN 0.251 8.353 8.190 -0.146 0.000 0.426 5 I N 6.595 126.918 120.570 -0.412 0.000 2.304 5 I HA 0.025 3.885 4.170 -0.516 0.000 0.291 5 I C -1.809 174.140 176.117 -0.281 0.000 1.018 5 I CA -1.679 59.261 61.300 -0.600 0.000 1.260 5 I CB -0.006 37.036 38.000 -1.596 0.000 1.390 5 I HN 0.451 8.336 8.210 -0.363 0.108 0.475 6 N N 7.241 125.837 118.700 -0.173 0.000 2.699 6 N HA 0.204 4.926 4.740 -0.031 0.000 0.232 6 N C 0.396 175.891 175.510 -0.026 0.000 1.027 6 N CA -1.428 51.585 53.050 -0.063 0.000 0.920 6 N CB -0.516 37.941 38.487 -0.050 0.000 1.148 6 N HN 0.443 8.708 8.380 -0.191 0.000 0.509 7 G N 0.484 109.301 108.800 0.030 0.000 2.625 7 G HA2 -0.293 3.687 3.960 0.033 0.000 0.214 7 G HA3 -0.293 3.862 3.960 0.090 -0.141 0.214 7 G C -0.558 174.358 174.900 0.028 0.000 1.132 7 G CA 1.072 46.202 45.100 0.049 0.000 0.782 7 G HN 0.023 8.352 8.290 0.065 0.000 0.538 8 E N -1.827 118.386 120.200 0.022 0.000 2.347 8 E HA -0.175 4.186 4.350 0.018 0.000 0.196 8 E C 0.252 176.854 176.600 0.003 0.000 1.008 8 E CA 1.811 58.220 56.400 0.015 0.000 0.852 8 E CB -0.338 29.371 29.700 0.015 0.000 0.783 8 E HN -0.109 8.188 8.360 0.021 0.076 0.505 9 Q N -3.067 116.730 119.800 -0.004 0.000 2.322 9 Q HA 0.059 4.394 4.340 -0.008 0.000 0.250 9 Q C 0.118 176.109 176.000 -0.014 0.000 0.853 9 Q CA -0.093 55.704 55.803 -0.010 0.000 0.951 9 Q CB 2.240 30.969 28.738 -0.016 0.000 1.114 9 Q HN -0.559 7.546 8.270 -0.006 0.162 0.523 10 I N 2.088 122.649 120.570 -0.015 0.000 2.680 10 I HA -0.255 3.900 4.170 -0.024 0.000 0.286 10 I C 0.248 176.355 176.117 -0.016 0.000 1.144 10 I CA 1.088 62.377 61.300 -0.017 0.000 1.370 10 I CB -1.670 36.324 38.000 -0.009 0.000 1.420 10 I HN -0.398 7.715 8.210 -0.012 0.090 0.540 11 R N 6.113 126.599 120.500 -0.022 0.000 2.073 11 R HA -0.237 4.093 4.340 -0.016 0.000 0.229 11 R C 0.192 176.475 176.300 -0.028 0.000 1.120 11 R CA 1.875 57.962 56.100 -0.022 0.000 0.967 11 R CB 0.633 30.919 30.300 -0.024 0.000 0.862 11 R HN -0.206 8.049 8.270 -0.026 0.000 0.436 12 S N -5.746 109.930 115.700 -0.041 0.000 2.671 12 S HA 0.158 4.605 4.470 -0.038 0.000 0.277 12 S C 0.133 174.688 174.600 -0.075 0.000 1.165 12 S CA -1.489 56.679 58.200 -0.052 0.000 0.822 12 S CB 2.657 65.820 63.200 -0.061 0.000 1.150 12 S HN -0.749 7.534 8.310 -0.046 0.000 0.479 13 I N 3.362 123.881 120.570 -0.085 0.000 2.502 13 I HA -0.360 3.806 4.170 -0.008 0.000 0.258 13 I C 0.865 176.755 176.117 -0.379 0.000 1.172 13 I CA 1.914 63.143 61.300 -0.118 0.000 1.430 13 I CB 0.162 38.134 38.000 -0.047 0.000 1.086 13 I HN 0.456 8.627 8.210 -0.065 0.000 0.440 14 S N -0.164 115.335 115.700 -0.335 0.000 2.359 14 S HA -0.391 3.734 4.470 -0.576 0.000 0.224 14 S C 1.970 176.450 174.600 -0.201 0.000 1.035 14 S CA 3.755 61.745 58.200 -0.350 0.000 1.018 14 S CB -0.740 62.352 63.200 -0.179 0.000 0.876 14 S HN -0.048 8.079 8.310 -0.217 0.052 0.448 15 D N 0.351 120.685 120.400 -0.110 0.000 2.269 15 D HA -0.147 4.474 4.640 -0.032 0.000 0.208 15 D C 2.016 178.310 176.300 -0.011 0.000 0.963 15 D CA 3.389 57.362 54.000 -0.045 0.000 0.864 15 D CB 0.062 40.840 40.800 -0.038 0.000 0.936 15 D HN -0.399 7.906 8.370 -0.108 0.000 0.505 16 L N 0.121 121.344 121.223 0.000 0.000 1.988 16 L HA -0.297 4.053 4.340 0.016 0.000 0.207 16 L C 1.077 178.090 176.870 0.237 0.000 1.071 16 L CA 2.679 57.579 54.840 0.100 0.000 0.744 16 L CB -0.497 41.683 42.059 0.202 0.000 0.893 16 L HN -0.937 7.078 8.230 -0.060 0.179 0.433 17 H N -2.816 116.303 119.070 0.082 0.000 2.460 17 H HA -0.380 4.323 4.556 0.246 0.000 0.297 17 H C 2.814 178.243 175.328 0.168 0.000 1.103 17 H CA 2.580 58.722 56.048 0.156 0.000 1.292 17 H CB -0.346 29.453 29.762 0.061 0.000 1.376 17 H HN -0.136 8.290 8.280 0.242 0.000 0.531 18 Q N -3.068 116.854 119.800 0.202 0.000 2.212 18 Q HA -0.219 4.198 4.340 0.129 0.000 0.199 18 Q C 1.701 177.736 176.000 0.059 0.000 0.950 18 Q CA 2.964 58.833 55.803 0.109 0.000 0.863 18 Q CB -0.255 28.514 28.738 0.050 0.000 0.944 18 Q HN -0.284 7.935 8.270 0.152 0.143 0.465 19 T N 3.492 118.067 114.554 0.036 0.000 2.904 19 T HA -0.227 4.105 4.350 -0.030 0.000 0.267 19 T C 1.741 176.428 174.700 -0.021 0.000 1.059 19 T CA 3.769 65.853 62.100 -0.027 0.000 1.137 19 T CB -0.533 68.278 68.868 -0.094 0.000 0.879 19 T HN -0.320 7.840 8.240 0.052 0.111 0.467 20 L N -0.383 120.861 121.223 0.035 0.000 2.162 20 L HA -0.117 4.261 4.340 0.064 0.000 0.205 20 L C 1.488 178.342 176.870 -0.026 0.000 1.086 20 L CA 2.630 57.512 54.840 0.070 0.000 0.778 20 L CB -0.687 41.495 42.059 0.205 0.000 0.928 20 L HN 0.127 8.392 8.230 0.087 0.017 0.446 21 K N -0.912 119.471 120.400 -0.028 0.000 2.288 21 K HA -0.276 3.777 4.320 -0.445 0.000 0.201 21 K C 2.186 178.740 176.600 -0.077 0.000 1.048 21 K CA 3.016 59.205 56.287 -0.165 0.000 0.956 21 K CB -0.317 32.193 32.500 0.017 0.000 0.746 21 K HN -0.059 8.075 8.250 0.096 0.174 0.461 22 K N -1.277 119.110 120.400 -0.022 0.000 2.128 22 K HA -0.114 4.202 4.320 -0.007 0.000 0.202 22 K C 1.748 178.347 176.600 -0.002 0.000 1.050 22 K CA 2.518 58.799 56.287 -0.009 0.000 0.966 22 K CB 0.008 32.504 32.500 -0.007 0.000 0.759 22 K HN -0.239 7.773 8.250 -0.006 0.235 0.454 23 E N -1.313 118.887 120.200 -0.001 0.000 2.033 23 E HA -0.175 4.182 4.350 0.012 0.000 0.189 23 E C 1.875 178.507 176.600 0.053 0.000 0.979 23 E CA 2.213 58.623 56.400 0.018 0.000 0.802 23 E CB 0.498 30.201 29.700 0.005 0.000 0.763 23 E HN -0.430 7.925 8.360 -0.009 0.000 0.449 24 L N -3.417 117.846 121.223 0.066 0.000 2.275 24 L HA -0.174 4.255 4.340 0.150 0.000 0.215 24 L C 0.140 177.105 176.870 0.159 0.000 1.119 24 L CA 1.384 56.287 54.840 0.106 0.000 0.790 24 L CB 0.319 42.394 42.059 0.026 0.000 0.919 24 L HN -0.272 7.986 8.230 0.048 0.000 0.443 25 A N -5.632 117.234 122.820 0.077 0.000 2.917 25 A HA -0.354 4.083 4.320 0.066 -0.078 0.286 25 A C -0.680 177.057 177.584 0.254 0.000 1.435 25 A CA 0.022 52.148 52.037 0.148 0.000 0.737 25 A CB -2.413 16.694 19.000 0.178 0.000 1.049 25 A HN -0.372 7.658 8.150 0.009 0.125 0.483 26 L N -1.292 119.809 121.223 -0.204 0.000 2.466 26 L HA 0.067 3.588 4.340 -1.364 0.000 0.257 26 L C -1.281 175.346 176.870 -0.406 0.000 1.189 26 L CA -1.722 52.660 54.840 -0.762 0.000 0.813 26 L CB -0.727 40.553 42.059 -1.298 0.000 1.118 26 L HN -0.586 7.376 8.230 -0.264 0.109 0.471 27 P HA 0.115 4.446 4.420 -0.149 0.000 0.307 27 P C -1.029 176.012 177.300 -0.431 0.000 1.306 27 P CA -0.910 61.916 63.100 -0.456 0.000 0.742 27 P CB 0.833 32.016 31.700 -0.862 0.000 1.349 28 E N -2.015 117.939 120.200 -0.411 0.000 2.060 28 E HA -0.181 4.108 4.350 -0.100 0.000 0.189 28 E C 2.172 178.685 176.600 -0.146 0.000 0.974 28 E CA 2.170 58.459 56.400 -0.185 0.000 0.808 28 E CB -0.065 29.592 29.700 -0.073 0.000 0.768 28 E HN 0.302 8.397 8.360 -0.441 0.000 0.453 29 Y N -4.299 116.026 120.300 0.043 0.000 2.680 29 Y HA -0.168 4.392 4.550 0.016 0.000 0.303 29 Y C -0.617 175.300 175.900 0.028 0.000 1.166 29 Y CA -2.093 56.022 58.100 0.026 0.000 1.344 29 Y CB -1.750 36.723 38.460 0.022 0.000 1.002 29 Y HN -0.519 7.355 8.280 -0.675 0.000 0.537 30 Y N 1.654 121.840 120.300 -0.190 0.000 2.921 30 Y HA -0.302 4.187 4.550 -0.101 0.000 0.366 30 Y C -0.012 175.882 175.900 -0.011 0.000 1.280 30 Y CA -0.082 57.937 58.100 -0.134 0.000 1.630 30 Y CB -0.043 38.253 38.460 -0.274 0.000 1.151 30 Y HN -0.440 7.450 8.280 -0.332 0.190 0.552 31 G N 5.740 114.420 108.800 -0.199 0.000 2.462 31 G HA2 -0.271 3.593 3.960 -0.161 0.000 0.220 31 G HA3 -0.271 3.671 3.960 -0.203 -0.103 0.220 31 G C -1.208 173.274 174.900 -0.697 0.000 1.121 31 G CA 0.491 45.401 45.100 -0.317 0.000 0.758 31 G HN 0.197 8.552 8.290 0.107 0.000 0.559 32 E N -4.705 114.470 120.200 -1.709 0.000 2.553 32 E HA -0.292 2.705 4.350 -2.254 0.000 0.264 32 E C -2.443 173.594 176.600 -0.937 0.000 1.068 32 E CA 0.435 55.906 56.400 -1.548 0.000 0.774 32 E CB -1.098 28.217 29.700 -0.643 0.000 1.349 32 E HN 0.275 6.952 8.360 -2.760 0.027 0.404 33 N N -6.708 111.659 118.700 -0.556 0.000 3.418 33 N HA 0.077 4.631 4.740 -0.310 0.000 0.316 33 N C -0.593 174.880 175.510 -0.062 0.000 1.601 33 N CA -1.061 51.831 53.050 -0.262 0.000 0.805 33 N CB 0.644 39.034 38.487 -0.162 0.000 1.873 33 N HN -0.827 7.228 8.380 -0.541 0.000 0.615 34 L N -6.392 114.832 121.223 0.002 0.000 2.395 34 L HA -0.024 4.382 4.340 0.110 0.000 0.218 34 L C 0.280 177.228 176.870 0.131 0.000 1.130 34 L CA 2.635 57.518 54.840 0.073 0.000 0.826 34 L CB -0.773 41.304 42.059 0.031 0.000 0.941 34 L HN 0.193 8.414 8.230 -0.016 0.000 0.451 35 D N 0.513 120.964 120.400 0.085 0.000 2.144 35 D HA -0.180 4.579 4.640 0.199 0.000 0.207 35 D C 1.714 178.102 176.300 0.147 0.000 0.970 35 D CA 2.950 57.028 54.000 0.130 0.000 0.853 35 D CB -1.008 39.831 40.800 0.064 0.000 1.007 35 D HN 0.060 8.401 8.370 0.026 0.045 0.469 36 A N -0.720 122.157 122.820 0.093 0.000 1.970 36 A HA -0.092 4.304 4.320 0.126 0.000 0.216 36 A C 2.072 179.795 177.584 0.232 0.000 1.170 36 A CA 2.509 54.637 52.037 0.152 0.000 0.645 36 A CB -0.282 18.792 19.000 0.124 0.000 0.816 36 A HN -0.223 8.238 8.150 0.022 -0.298 0.447 37 L N -1.621 119.764 121.223 0.270 0.000 2.005 37 L HA -0.262 4.140 4.340 0.103 0.000 0.207 37 L C 0.486 177.411 176.870 0.091 0.000 1.072 37 L CA 3.566 58.510 54.840 0.172 0.000 0.744 37 L CB 0.124 42.280 42.059 0.160 0.000 0.895 37 L HN -0.299 8.031 8.230 0.194 0.016 0.433 38 W N -1.072 120.206 121.300 -0.036 0.000 2.342 38 W HA -0.462 4.156 4.660 -0.069 0.000 0.297 38 W C 1.346 177.869 176.519 0.007 0.000 1.213 38 W CA 2.446 59.771 57.345 -0.033 0.000 1.251 38 W CB 0.018 29.472 29.460 -0.010 0.000 1.136 38 W HN -0.477 7.770 8.180 0.314 0.121 0.526 39 D N -2.141 118.248 120.400 -0.018 0.000 2.218 39 D HA -0.269 4.219 4.640 -0.254 0.000 0.204 39 D C 0.514 176.759 176.300 -0.091 0.000 0.976 39 D CA 3.496 57.427 54.000 -0.114 0.000 0.853 39 D CB 0.054 40.867 40.800 0.022 0.000 0.939 39 D HN -0.291 7.993 8.370 0.159 0.181 0.481 40 A N -1.461 121.316 122.820 -0.072 0.000 1.849 40 A HA -0.211 4.192 4.320 0.138 0.000 0.214 40 A C 1.776 179.362 177.584 0.002 0.000 1.269 40 A CA 2.325 54.341 52.037 -0.036 0.000 0.605 40 A CB 0.001 18.805 19.000 -0.327 0.000 0.937 40 A HN -0.843 7.026 8.150 -0.049 0.253 0.461 41 L N -3.397 117.787 121.223 -0.065 0.000 2.030 41 L HA -0.357 4.074 4.340 0.153 0.000 0.222 41 L C 2.618 179.521 176.870 0.055 0.000 1.082 41 L CA 2.868 57.746 54.840 0.064 0.000 0.785 41 L CB -0.123 41.927 42.059 -0.015 0.000 0.895 41 L HN 0.174 8.328 8.230 -0.128 0.000 0.439 42 T N -4.381 110.009 114.554 -0.274 0.000 3.624 42 T HA -0.072 4.160 4.350 -0.198 0.000 0.231 42 T C 0.199 174.760 174.700 -0.233 0.000 0.865 42 T CA 0.149 62.002 62.100 -0.412 0.000 0.926 42 T CB -1.668 66.507 68.868 -1.155 0.000 1.189 42 T HN -0.360 7.641 8.240 -0.405 -0.003 0.640 43 G N -0.315 108.430 108.800 -0.090 0.000 2.507 43 G HA2 -0.032 3.893 3.960 -0.059 0.000 0.225 43 G HA3 -0.032 3.900 3.960 -0.047 0.000 0.225 43 G C -1.810 173.137 174.900 0.079 0.000 1.078 43 G CA -0.091 44.985 45.100 -0.039 0.000 0.939 43 G HN -0.174 7.983 8.290 -0.057 0.100 0.538 44 W N -1.274 119.913 121.300 -0.189 0.000 5.315 44 W HA 0.138 4.717 4.660 -0.134 0.000 0.156 44 W C -2.211 174.170 176.519 -0.229 0.000 1.387 44 W CA 0.760 58.004 57.345 -0.169 0.000 1.815 44 W CB 1.128 30.506 29.460 -0.138 0.000 0.537 44 W HN 0.018 8.183 8.180 -0.024 0.000 1.106 45 V N 0.682 120.661 119.914 0.109 0.000 3.432 45 V HA -0.189 3.984 4.120 0.089 0.000 0.304 45 V C -0.947 174.847 176.094 -0.500 0.000 1.107 45 V CA 0.331 62.571 62.300 -0.101 0.000 1.153 45 V CB 0.940 32.721 31.823 -0.070 0.000 1.072 45 V HN -0.883 7.290 8.190 0.155 0.110 0.485 46 E N 3.782 123.734 120.200 -0.413 0.000 2.145 46 E HA 0.189 4.260 4.350 -0.464 0.000 0.270 46 E C -1.780 174.636 176.600 -0.306 0.000 0.906 46 E CA -0.796 55.370 56.400 -0.391 0.000 0.761 46 E CB 1.645 31.233 29.700 -0.186 0.000 1.116 46 E HN 0.183 8.412 8.360 -0.219 0.000 0.408 47 Y N 2.112 122.428 120.300 0.026 0.000 2.432 47 Y HA 0.196 4.878 4.550 0.058 -0.098 0.322 47 Y C -1.208 174.707 175.900 0.025 0.000 1.246 47 Y CA -3.591 54.533 58.100 0.040 0.000 1.268 47 Y CB -0.505 37.981 38.460 0.043 0.000 1.276 47 Y HN 0.036 8.092 8.280 -0.373 0.000 0.499 48 P HA 0.239 5.051 4.420 0.282 -0.222 0.276 48 P C -1.963 175.494 177.300 0.260 0.000 1.230 48 P CA -0.349 62.892 63.100 0.236 0.000 0.776 48 P CB 0.869 32.641 31.700 0.120 0.000 0.888 49 L N 3.393 124.823 121.223 0.346 0.000 2.313 49 L HA 0.540 5.254 4.340 0.232 -0.235 0.268 49 L C -1.548 175.427 176.870 0.176 0.000 1.010 49 L CA -1.669 53.357 54.840 0.309 0.000 0.814 49 L CB 3.968 46.351 42.059 0.540 0.000 1.304 49 L HN 0.217 8.640 8.230 0.322 0.000 0.441 50 V N 2.872 122.860 119.914 0.122 0.000 2.305 50 V HA 0.197 4.353 4.120 0.060 0.000 0.275 50 V C -1.539 174.555 176.094 0.001 0.000 1.020 50 V CA -0.979 61.355 62.300 0.057 0.000 0.811 50 V CB 1.412 33.259 31.823 0.040 0.000 1.031 50 V HN 0.213 8.389 8.190 0.125 0.089 0.439 51 L N 9.754 130.952 121.223 -0.040 0.000 2.437 51 L HA 0.121 4.277 4.340 -0.307 0.000 0.243 51 L C -1.364 175.456 176.870 -0.083 0.000 1.346 51 L CA -0.902 53.810 54.840 -0.214 0.000 1.233 51 L CB -0.277 41.533 42.059 -0.415 0.000 1.436 51 L HN 0.266 8.405 8.230 0.011 0.098 0.416 52 E N 3.914 124.079 120.200 -0.058 0.000 1.800 52 E HA -0.163 4.211 4.350 0.040 0.000 0.262 52 E C -0.993 175.624 176.600 0.028 0.000 1.219 52 E CA -0.376 56.026 56.400 0.004 0.000 1.051 52 E CB -0.424 29.271 29.700 -0.009 0.000 1.074 52 E HN 0.180 8.445 8.360 -0.072 0.052 0.433 53 W N 6.964 128.240 121.300 -0.041 0.000 2.581 53 W HA 0.077 4.743 4.660 0.010 0.000 0.359 53 W C -0.950 175.606 176.519 0.061 0.000 1.167 53 W CA -0.560 56.799 57.345 0.024 0.000 1.517 53 W CB -0.434 29.081 29.460 0.091 0.000 1.519 53 W HN 0.443 8.759 8.180 0.249 0.013 0.431 54 R N 6.264 126.900 120.500 0.227 0.000 1.419 54 R HA -0.303 4.139 4.340 0.170 0.000 0.062 54 R C -0.094 176.408 176.300 0.337 0.000 0.448 54 R CA 0.978 57.202 56.100 0.206 0.000 2.080 54 R CB -0.176 30.176 30.300 0.087 0.000 0.473 54 R HN -0.253 8.033 8.270 0.026 0.000 0.770 55 Q N -1.098 118.837 119.800 0.225 0.000 2.586 55 Q HA -0.169 4.290 4.340 0.197 0.000 0.312 55 Q C 0.597 176.810 176.000 0.354 0.000 1.165 55 Q CA 0.848 56.785 55.803 0.224 0.000 1.065 55 Q CB -1.564 27.253 28.738 0.131 0.000 1.054 55 Q HN 0.173 8.532 8.270 0.148 0.000 0.408 56 F N 6.276 126.340 119.950 0.191 0.000 2.789 56 F HA -0.108 4.606 4.527 0.312 0.000 0.300 56 F C -0.029 175.782 175.800 0.020 0.000 1.132 56 F CA 1.108 59.145 58.000 0.062 0.000 1.404 56 F CB 0.833 39.659 39.000 -0.290 0.000 1.114 56 F HN 0.483 9.010 8.300 0.378 0.000 0.584 57 E N -0.760 119.498 120.200 0.097 0.000 2.011 57 E HA -0.226 4.142 4.350 0.031 0.000 0.191 57 E C 0.102 176.666 176.600 -0.060 0.000 0.980 57 E CA 1.197 57.610 56.400 0.021 0.000 0.814 57 E CB -0.231 29.508 29.700 0.065 0.000 0.775 57 E HN -0.114 8.290 8.360 0.170 0.058 0.454 58 Q N -1.526 118.269 119.800 -0.008 0.000 2.333 58 Q HA -0.208 4.122 4.340 -0.018 0.000 0.299 58 Q C -0.260 175.715 176.000 -0.040 0.000 1.067 58 Q CA 1.631 57.425 55.803 -0.014 0.000 0.943 58 Q CB -0.062 28.683 28.738 0.012 0.000 1.233 58 Q HN 0.075 8.363 8.270 0.029 0.000 0.401 59 S N -0.396 115.280 115.700 -0.040 0.000 1.831 59 S HA -0.375 4.080 4.470 -0.026 0.000 0.238 59 S C 0.779 175.331 174.600 -0.080 0.000 0.971 59 S CA 2.497 60.676 58.200 -0.036 0.000 1.450 59 S CB -0.977 62.227 63.200 0.007 0.000 1.824 59 S HN 0.388 8.680 8.310 -0.031 0.000 0.543 60 K N 1.185 121.475 120.400 -0.183 0.000 2.067 60 K HA -0.154 4.032 4.320 -0.223 0.000 0.203 60 K C 2.135 178.669 176.600 -0.111 0.000 1.048 60 K CA 2.314 58.448 56.287 -0.256 0.000 0.954 60 K CB 0.005 32.161 32.500 -0.573 0.000 0.737 60 K HN -0.342 7.665 8.250 -0.198 0.124 0.444 61 Q N -0.879 118.873 119.800 -0.079 0.000 2.389 61 Q HA -0.113 4.213 4.340 -0.023 0.000 0.204 61 Q C 1.425 177.410 176.000 -0.024 0.000 0.944 61 Q CA 1.686 57.470 55.803 -0.032 0.000 0.908 61 Q CB -0.386 28.342 28.738 -0.017 0.000 1.002 61 Q HN -0.635 7.579 8.270 -0.093 0.000 0.493 62 L N -3.218 117.987 121.223 -0.031 0.000 2.610 62 L HA -0.010 4.320 4.340 -0.016 0.000 0.232 62 L C 0.615 177.475 176.870 -0.017 0.000 1.149 62 L CA 0.588 55.415 54.840 -0.021 0.000 0.872 62 L CB -0.961 41.084 42.059 -0.024 0.000 0.992 62 L HN 0.084 8.239 8.230 -0.045 0.049 0.447 63 T N -1.190 113.355 114.554 -0.015 0.000 2.544 63 T HA 0.145 4.493 4.350 -0.003 0.000 0.231 63 T C -1.054 173.647 174.700 0.002 0.000 0.794 63 T CA -1.143 60.955 62.100 -0.002 0.000 1.261 63 T CB 1.480 70.354 68.868 0.010 0.000 1.525 63 T HN -0.776 7.260 8.240 -0.022 0.190 0.477 64 E N -2.589 117.619 120.200 0.013 0.000 2.467 64 E HA 0.098 4.453 4.350 0.008 0.000 0.213 64 E C -1.280 175.332 176.600 0.021 0.000 0.823 64 E CA 0.614 57.022 56.400 0.013 0.000 1.233 64 E CB 0.771 30.479 29.700 0.014 0.000 1.233 64 E HN 0.236 8.610 8.360 0.023 0.000 0.585 65 N N -2.356 116.364 118.700 0.033 0.000 3.262 65 N HA 0.031 4.796 4.740 0.042 0.000 0.168 65 N C -1.033 174.523 175.510 0.076 0.000 1.135 65 N CA 0.339 53.416 53.050 0.045 0.000 2.492 65 N CB -0.535 37.974 38.487 0.036 0.000 1.319 65 N HN -0.614 7.790 8.380 0.040 0.000 0.744 66 G N -0.484 108.373 108.800 0.095 0.000 2.439 66 G HA2 -0.119 3.948 3.960 0.178 0.000 0.212 66 G HA3 -0.119 3.975 3.960 0.224 0.000 0.212 66 G C 0.087 175.123 174.900 0.227 0.000 1.199 66 G CA 1.050 46.260 45.100 0.182 0.000 0.807 66 G HN 0.214 8.543 8.290 0.066 0.000 0.537 67 A N 0.357 123.277 122.820 0.167 0.000 1.897 67 A HA -0.196 4.512 4.320 0.646 0.000 0.215 67 A C 1.745 179.376 177.584 0.077 0.000 1.181 67 A CA 2.978 55.148 52.037 0.221 0.000 0.620 67 A CB -0.797 18.129 19.000 -0.124 0.000 0.821 67 A HN 0.241 8.436 8.150 0.075 0.000 0.443 68 E N -2.324 117.923 120.200 0.078 0.000 2.268 68 E HA -0.309 4.279 4.350 0.398 0.000 0.195 68 E C 1.984 178.663 176.600 0.131 0.000 0.995 68 E CA 2.866 59.395 56.400 0.215 0.000 0.836 68 E CB -0.455 29.349 29.700 0.173 0.000 0.763 68 E HN 0.381 8.746 8.360 0.007 0.000 0.491 69 S N 0.258 116.043 115.700 0.141 0.000 2.371 69 S HA -0.233 4.283 4.470 0.075 0.000 0.219 69 S C 1.384 176.103 174.600 0.198 0.000 1.040 69 S CA 3.492 61.764 58.200 0.121 0.000 0.958 69 S CB 0.064 63.318 63.200 0.090 0.000 0.860 69 S HN -0.700 7.541 8.310 0.148 0.157 0.487 70 V N 2.053 122.155 119.914 0.313 0.000 2.546 70 V HA -0.336 3.972 4.120 0.313 0.000 0.254 70 V C 1.538 178.015 176.094 0.638 0.000 1.076 70 V CA 3.685 66.267 62.300 0.471 0.000 1.087 70 V CB -0.870 31.362 31.823 0.683 0.000 0.674 70 V HN -0.258 8.120 8.190 0.312 0.000 0.470 71 L N -0.365 121.155 121.223 0.494 0.000 2.068 71 L HA -0.228 4.518 4.340 0.677 0.000 0.204 71 L C 1.550 178.555 176.870 0.225 0.000 1.076 71 L CA 3.022 58.090 54.840 0.381 0.000 0.753 71 L CB -0.491 41.557 42.059 -0.018 0.000 0.910 71 L HN -0.357 8.064 8.230 0.368 0.030 0.439 72 Q N -0.878 118.990 119.800 0.114 0.000 2.248 72 Q HA -0.382 3.955 4.340 -0.005 0.000 0.208 72 Q C 2.844 178.851 176.000 0.012 0.000 0.984 72 Q CA 3.270 59.086 55.803 0.021 0.000 0.875 72 Q CB -0.135 28.589 28.738 -0.025 0.000 0.910 72 Q HN -0.317 7.838 8.270 0.117 0.185 0.433 73 V N -0.124 119.845 119.914 0.092 0.000 2.379 73 V HA -0.247 3.829 4.120 -0.072 0.000 0.243 73 V C 1.795 178.029 176.094 0.234 0.000 1.035 73 V CA 2.348 64.715 62.300 0.112 0.000 1.035 73 V CB -0.501 31.424 31.823 0.170 0.000 0.673 73 V HN -0.125 8.032 8.190 0.158 0.127 0.457 74 F N 0.603 120.712 119.950 0.265 0.000 2.065 74 F HA -0.457 4.235 4.527 0.275 0.000 0.298 74 F C 2.251 178.153 175.800 0.169 0.000 1.112 74 F CA 5.441 63.590 58.000 0.249 0.000 1.212 74 F CB -0.577 38.590 39.000 0.278 0.000 0.975 74 F HN 0.067 8.513 8.300 0.421 0.107 0.476 75 R N -2.683 118.010 120.500 0.321 0.000 2.081 75 R HA -0.482 3.948 4.340 0.150 0.000 0.235 75 R C 2.254 178.625 176.300 0.118 0.000 1.131 75 R CA 3.757 59.952 56.100 0.159 0.000 0.960 75 R CB -0.311 30.034 30.300 0.074 0.000 0.856 75 R HN 0.133 8.613 8.270 0.349 0.000 0.436 76 E N -0.808 119.444 120.200 0.086 0.000 2.209 76 E HA -0.334 3.994 4.350 -0.036 0.000 0.196 76 E C 2.060 178.831 176.600 0.286 0.000 0.993 76 E CA 2.845 59.247 56.400 0.004 0.000 0.819 76 E CB -0.332 29.130 29.700 -0.397 0.000 0.745 76 E HN -0.411 7.814 8.360 0.081 0.184 0.477 77 A N -0.593 122.479 122.820 0.420 0.000 1.861 77 A HA -0.103 4.490 4.320 0.455 0.000 0.212 77 A C 1.407 179.037 177.584 0.077 0.000 1.199 77 A CA 2.857 55.090 52.037 0.326 0.000 0.613 77 A CB -0.264 18.839 19.000 0.171 0.000 0.846 77 A HN 0.039 8.242 8.150 0.350 0.157 0.446 78 K N -1.484 118.938 120.400 0.038 0.000 2.442 78 K HA -0.185 4.260 4.320 -0.100 -0.185 0.198 78 K C 1.326 177.936 176.600 0.018 0.000 1.044 78 K CA 2.109 58.385 56.287 -0.018 0.000 0.948 78 K CB -0.294 32.215 32.500 0.016 0.000 0.762 78 K HN -0.340 7.972 8.250 0.102 0.000 0.472 79 A N -0.197 122.657 122.820 0.055 0.000 1.922 79 A HA 0.068 4.404 4.320 0.027 0.000 0.216 79 A C 1.606 179.226 177.584 0.060 0.000 1.370 79 A CA 1.300 53.364 52.037 0.045 0.000 0.627 79 A CB 0.120 19.142 19.000 0.036 0.000 1.060 79 A HN -0.212 7.892 8.150 0.091 0.101 0.487 80 E N -1.600 118.664 120.200 0.106 0.000 2.035 80 E HA -0.344 4.062 4.350 0.092 0.000 0.204 80 E C 1.600 178.253 176.600 0.088 0.000 1.025 80 E CA 2.385 58.860 56.400 0.125 0.000 0.835 80 E CB 0.303 30.152 29.700 0.248 0.000 0.764 80 E HN -0.343 8.097 8.360 0.134 0.000 0.457 81 G N -4.657 104.191 108.800 0.080 0.000 2.593 81 G HA2 0.024 4.002 3.960 0.031 0.000 0.189 81 G HA3 0.024 4.012 3.960 0.048 0.000 0.189 81 G C -1.287 173.606 174.900 -0.012 0.000 1.560 81 G CA 0.138 45.261 45.100 0.038 0.000 0.648 81 G HN -0.502 7.854 8.290 0.109 0.000 1.097 82 A N 0.923 123.712 122.820 -0.052 0.000 2.632 82 A HA -0.186 4.009 4.320 -0.209 0.000 0.229 82 A C -1.059 176.305 177.584 -0.367 0.000 1.047 82 A CA 0.916 52.766 52.037 -0.312 0.000 0.754 82 A CB 0.531 19.252 19.000 -0.465 0.000 0.969 82 A HN -0.729 7.427 8.150 0.011 0.000 0.509 83 D N 2.126 122.209 120.400 -0.529 0.000 2.970 83 D HA 0.178 4.738 4.640 -0.134 0.000 0.282 83 D C -1.876 174.272 176.300 -0.254 0.000 1.291 83 D CA -0.159 53.709 54.000 -0.221 0.000 0.967 83 D CB -0.581 40.217 40.800 -0.002 0.000 1.017 83 D HN 0.281 8.149 8.370 -0.837 0.000 0.512 84 I N 0.210 120.603 120.570 -0.295 0.000 2.607 84 I HA 0.132 4.547 4.170 0.016 -0.235 0.305 84 I C -0.310 175.817 176.117 0.018 0.000 0.995 84 I CA -1.015 60.237 61.300 -0.079 0.000 1.148 84 I CB 3.454 41.455 38.000 0.001 0.000 1.323 84 I HN -0.705 7.264 8.210 -0.307 0.056 0.461 85 T N 7.419 122.008 114.554 0.058 0.000 2.947 85 T HA 0.187 4.557 4.350 0.033 0.000 0.337 85 T C -1.298 173.432 174.700 0.050 0.000 1.139 85 T CA -0.721 61.405 62.100 0.044 0.000 0.992 85 T CB -0.237 68.654 68.868 0.038 0.000 1.043 85 T HN 0.433 8.622 8.240 0.084 0.102 0.498 86 I N 8.733 129.338 120.570 0.058 0.000 2.379 86 I HA -0.084 4.118 4.170 0.053 0.000 0.290 86 I C -0.988 175.151 176.117 0.037 0.000 1.063 86 I CA -0.591 60.746 61.300 0.062 0.000 1.351 86 I CB -0.272 37.782 38.000 0.090 0.000 1.410 86 I HN 0.568 8.812 8.210 0.057 0.000 0.505 87 I N 8.837 129.439 120.570 0.055 0.000 2.562 87 I HA 0.252 4.434 4.170 0.020 0.000 0.301 87 I C -0.803 175.362 176.117 0.081 0.000 1.003 87 I CA -0.309 61.020 61.300 0.048 0.000 1.127 87 I CB 2.236 40.265 38.000 0.049 0.000 1.304 87 I HN 0.311 8.562 8.210 0.068 0.000 0.446 88 L N 1.835 123.076 121.223 0.030 0.000 2.877 88 L HA 0.246 4.885 4.340 0.139 -0.216 0.275 88 L C -0.254 176.633 176.870 0.028 0.000 1.027 88 L CA -0.154 54.698 54.840 0.020 0.000 1.135 88 L CB 2.013 43.962 42.059 -0.183 0.000 2.080 88 L HN 0.279 8.513 8.230 0.007 0.000 0.560 89 S N 0.000 115.700 115.700 -0.000 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.205 58.200 0.008 0.000 1.107 89 S CB 0.000 63.218 63.200 0.030 0.000 0.593 89 S HN 0.000 8.299 8.310 -0.018 0.000 0.517