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 1hrq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD DATAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 1 S C 0.000 174.541 174.600 -0.098 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.239 63.200 0.064 0.000 0.593 2 A N 4.636 127.369 122.820 -0.145 0.000 2.498 2 A HA 0.219 3.960 4.320 -0.965 0.000 0.239 2 A C -2.260 174.965 177.584 -0.598 0.000 1.068 2 A CA -0.856 50.847 52.037 -0.556 0.000 0.766 2 A CB 0.039 18.836 19.000 -0.339 0.000 1.003 2 A HN -0.252 7.866 8.150 -0.054 0.000 0.497 3 P HA 0.019 4.233 4.420 -0.342 0.000 0.272 3 P C -0.691 176.400 177.300 -0.349 0.000 1.230 3 P CA -0.793 62.011 63.100 -0.494 0.000 0.788 3 P CB 0.888 32.306 31.700 -0.471 0.000 0.949 4 A N 1.470 124.164 122.820 -0.211 0.000 1.877 4 A HA -0.192 4.048 4.320 -0.133 0.000 0.216 4 A C 0.694 178.200 177.584 -0.131 0.000 1.186 4 A CA 2.420 54.372 52.037 -0.141 0.000 0.620 4 A CB -0.261 18.683 19.000 -0.094 0.000 0.822 4 A HN 0.293 8.332 8.150 -0.184 0.000 0.443 5 N N -2.189 116.432 118.700 -0.132 0.000 3.243 5 N HA -0.037 4.660 4.740 -0.072 0.000 0.310 5 N C -1.886 173.538 175.510 -0.142 0.000 1.313 5 N CA -0.947 52.043 53.050 -0.101 0.000 1.204 5 N CB -1.602 36.847 38.487 -0.063 0.000 1.483 5 N HN 0.258 8.537 8.380 -0.148 0.012 0.553 6 A N 0.130 122.833 122.820 -0.196 0.000 2.316 6 A HA 0.264 4.675 4.320 -0.127 -0.167 0.284 6 A C -0.141 177.413 177.584 -0.050 0.000 1.115 6 A CA -0.986 50.949 52.037 -0.170 0.000 0.812 6 A CB 1.580 20.384 19.000 -0.328 0.000 1.064 6 A HN -0.375 7.563 8.150 -0.178 0.105 0.489 7 V N 2.365 122.246 119.914 -0.055 0.000 2.529 7 V HA -0.236 3.779 4.120 -0.175 0.000 0.292 7 V C -0.163 175.959 176.094 0.048 0.000 1.028 7 V CA 1.433 63.605 62.300 -0.214 0.000 1.074 7 V CB 0.800 32.053 31.823 -0.949 0.000 0.958 7 V HN 0.212 8.335 8.190 0.032 0.086 0.481 8 A N 7.035 129.895 122.820 0.067 0.000 2.363 8 A HA 0.147 4.557 4.320 0.150 0.000 0.270 8 A C 0.879 178.595 177.584 0.220 0.000 1.121 8 A CA -0.521 51.599 52.037 0.138 0.000 0.800 8 A CB 1.267 20.324 19.000 0.096 0.000 1.052 8 A HN 0.268 8.435 8.150 0.028 0.000 0.493 9 A N 2.900 125.854 122.820 0.224 0.000 1.940 9 A HA -0.261 4.251 4.320 0.320 0.000 0.219 9 A C -0.305 177.394 177.584 0.192 0.000 1.176 9 A CA 2.495 54.662 52.037 0.217 0.000 0.631 9 A CB -0.231 18.835 19.000 0.109 0.000 0.814 9 A HN 0.506 8.763 8.150 0.178 0.000 0.446 10 D N -7.583 112.904 120.400 0.145 0.000 2.325 10 D HA -0.049 4.662 4.640 0.119 0.000 0.225 10 D C -0.531 175.844 176.300 0.125 0.000 1.096 10 D CA -1.049 53.023 54.000 0.120 0.000 0.844 10 D CB -0.891 39.961 40.800 0.086 0.000 0.925 10 D HN -0.343 8.093 8.370 0.129 0.012 0.513 11 D N 1.157 121.652 120.400 0.158 0.000 2.449 11 D HA -0.151 4.560 4.640 0.119 0.000 0.236 11 D C 1.120 177.512 176.300 0.155 0.000 1.149 11 D CA 0.270 54.365 54.000 0.158 0.000 0.878 11 D CB 2.113 43.038 40.800 0.208 0.000 1.198 11 D HN -0.516 7.773 8.370 0.189 0.194 0.446 12 A N 7.210 130.098 122.820 0.113 0.000 1.902 12 A HA -0.274 4.097 4.320 0.084 0.000 0.217 12 A C 2.101 179.741 177.584 0.093 0.000 1.181 12 A CA 3.315 55.405 52.037 0.087 0.000 0.623 12 A CB 0.072 19.106 19.000 0.056 0.000 0.818 12 A HN 0.587 8.801 8.150 0.108 0.000 0.443 13 T N 1.229 115.844 114.554 0.102 0.000 2.684 13 T HA -0.474 3.855 4.350 -0.035 0.000 0.267 13 T C 1.791 176.598 174.700 0.178 0.000 1.036 13 T CA 4.752 66.884 62.100 0.054 0.000 1.148 13 T CB -0.673 68.213 68.868 0.031 0.000 0.863 13 T HN 0.446 9.167 8.240 0.119 -0.410 0.436 14 A N 1.500 124.553 122.820 0.389 0.000 1.930 14 A HA -0.182 4.586 4.320 0.747 0.000 0.217 14 A C 2.416 180.196 177.584 0.327 0.000 1.175 14 A CA 2.781 55.122 52.037 0.508 0.000 0.627 14 A CB -1.131 18.166 19.000 0.495 0.000 0.815 14 A HN 0.067 8.321 8.150 0.351 0.107 0.443 15 I N -0.634 120.066 120.570 0.216 0.000 2.142 15 I HA -0.544 3.722 4.170 0.160 0.000 0.240 15 I C 2.624 178.821 176.117 0.133 0.000 1.078 15 I CA 3.915 65.308 61.300 0.155 0.000 1.343 15 I CB -0.049 38.019 38.000 0.114 0.000 1.046 15 I HN 0.232 8.459 8.210 0.201 0.104 0.405 16 A N -0.364 122.516 122.820 0.101 0.000 1.883 16 A HA -0.245 4.110 4.320 0.058 0.000 0.217 16 A C 1.663 179.291 177.584 0.072 0.000 1.186 16 A CA 2.861 54.936 52.037 0.063 0.000 0.624 16 A CB -0.212 18.799 19.000 0.018 0.000 0.822 16 A HN 0.039 8.248 8.150 0.098 0.000 0.444 17 L N -5.625 115.656 121.223 0.096 0.000 2.376 17 L HA -0.112 4.251 4.340 0.039 0.000 0.219 17 L C 0.238 177.218 176.870 0.184 0.000 1.133 17 L CA 0.669 55.574 54.840 0.109 0.000 0.816 17 L CB 0.144 42.272 42.059 0.116 0.000 0.933 17 L HN 0.145 8.331 8.230 0.112 0.111 0.449 18 K N -6.930 113.609 120.400 0.232 0.000 3.077 18 K HA -0.418 4.065 4.320 0.237 -0.020 0.264 18 K C -0.632 176.184 176.600 0.360 0.000 1.008 18 K CA 0.576 57.026 56.287 0.272 0.000 0.740 18 K CB -3.429 29.238 32.500 0.277 0.000 1.273 18 K HN -0.050 8.094 8.250 0.219 0.237 0.477 19 Y N 1.471 121.935 120.300 0.273 0.000 2.442 19 Y HA -0.063 4.876 4.550 0.305 -0.206 0.330 19 Y C -1.595 174.439 175.900 0.224 0.000 1.129 19 Y CA 0.475 58.746 58.100 0.284 0.000 1.365 19 Y CB 0.532 39.189 38.460 0.328 0.000 1.233 19 Y HN -0.064 8.401 8.280 0.491 0.109 0.529 20 N N 6.021 124.428 118.700 -0.489 0.000 2.287 20 N HA 0.272 4.638 4.740 -0.624 0.000 0.289 20 N C -0.247 174.877 175.510 -0.642 0.000 1.066 20 N CA -1.396 51.327 53.050 -0.545 0.000 0.841 20 N CB 2.443 40.839 38.487 -0.151 0.000 1.599 20 N HN 0.594 8.842 8.380 -0.219 0.000 0.476 21 Q N 3.406 122.848 119.800 -0.596 0.000 2.046 21 Q HA -0.312 3.854 4.340 -0.290 0.000 0.200 21 Q C 0.221 176.116 176.000 -0.176 0.000 0.975 21 Q CA 2.902 58.515 55.803 -0.316 0.000 0.836 21 Q CB 0.169 28.790 28.738 -0.197 0.000 0.896 21 Q HN 0.404 8.368 8.270 -0.511 0.000 0.428 22 D N -0.198 120.114 120.400 -0.147 0.000 2.429 22 D HA -0.128 4.459 4.640 -0.089 0.000 0.253 22 D C -0.410 175.826 176.300 -0.106 0.000 1.294 22 D CA -0.534 53.405 54.000 -0.103 0.000 1.063 22 D CB -0.681 40.070 40.800 -0.082 0.000 1.096 22 D HN -0.345 8.217 8.370 -0.165 -0.291 0.516 23 A N 6.784 129.553 122.820 -0.086 0.000 2.070 23 A HA -0.278 3.967 4.320 -0.124 0.000 0.220 23 A C 1.393 178.879 177.584 -0.163 0.000 1.159 23 A CA 2.781 54.755 52.037 -0.104 0.000 0.656 23 A CB -0.042 18.952 19.000 -0.009 0.000 0.800 23 A HN 0.176 8.252 8.150 -0.068 0.033 0.453 24 T N -1.300 113.181 114.554 -0.122 0.000 2.812 24 T HA -0.263 3.998 4.350 -0.148 0.000 0.264 24 T C 1.332 175.951 174.700 -0.136 0.000 1.042 24 T CA 3.058 65.082 62.100 -0.127 0.000 1.140 24 T CB -0.456 68.359 68.868 -0.089 0.000 0.870 24 T HN -0.386 7.886 8.240 -0.094 -0.088 0.445 25 K N -0.229 120.100 120.400 -0.118 0.000 2.155 25 K HA -0.053 4.208 4.320 -0.098 0.000 0.203 25 K C 0.619 177.136 176.600 -0.139 0.000 1.052 25 K CA 0.499 56.722 56.287 -0.107 0.000 0.948 25 K CB 0.282 32.736 32.500 -0.077 0.000 0.728 25 K HN 0.031 8.673 8.250 -0.104 -0.454 0.448 26 S N -0.540 115.054 115.700 -0.178 0.000 2.553 26 S HA -0.254 4.139 4.470 -0.128 0.000 0.293 26 S C 1.390 175.780 174.600 -0.351 0.000 1.296 26 S CA 0.977 59.033 58.200 -0.239 0.000 1.046 26 S CB 0.621 63.625 63.200 -0.326 0.000 0.810 26 S HN -0.320 7.788 8.310 -0.162 0.104 0.505 27 E N 6.066 126.071 120.200 -0.325 0.000 2.463 27 E HA -0.324 3.892 4.350 -0.223 0.000 0.201 27 E C 1.482 177.687 176.600 -0.658 0.000 1.045 27 E CA 2.297 58.504 56.400 -0.322 0.000 0.872 27 E CB -0.638 29.031 29.700 -0.052 0.000 0.797 27 E HN 0.717 8.974 8.360 -0.172 0.000 0.538 28 R N -0.896 118.797 120.500 -1.347 0.000 2.113 28 R HA -0.351 2.908 4.340 -1.802 0.000 0.244 28 R C 1.752 177.653 176.300 -0.666 0.000 1.142 28 R CA 3.271 58.423 56.100 -1.580 0.000 0.953 28 R CB -0.798 28.215 30.300 -2.146 0.000 0.860 28 R HN -0.225 7.119 8.270 -1.430 0.068 0.438 29 V N 0.322 119.938 119.914 -0.497 0.000 2.407 29 V HA -0.355 3.601 4.120 -0.273 0.000 0.248 29 V C 1.595 177.568 176.094 -0.203 0.000 1.055 29 V CA 3.150 65.272 62.300 -0.298 0.000 1.049 29 V CB -0.434 31.237 31.823 -0.253 0.000 0.662 29 V HN -0.312 7.556 8.190 -0.537 0.000 0.455 30 A N -0.236 122.468 122.820 -0.194 0.000 1.898 30 A HA -0.217 4.050 4.320 -0.088 0.000 0.216 30 A C 1.023 178.569 177.584 -0.063 0.000 1.181 30 A CA 2.164 54.136 52.037 -0.109 0.000 0.620 30 A CB -0.218 18.728 19.000 -0.090 0.000 0.819 30 A HN -0.290 7.580 8.150 -0.261 0.123 0.442 31 A N -2.733 120.050 122.820 -0.060 0.000 1.929 31 A HA -0.127 4.238 4.320 0.076 0.000 0.216 31 A C 0.126 177.745 177.584 0.059 0.000 1.176 31 A CA 0.587 52.659 52.037 0.058 0.000 0.628 31 A CB 0.314 19.443 19.000 0.215 0.000 0.816 31 A HN 0.138 8.089 8.150 -0.152 0.108 0.444 32 A N -1.944 120.869 122.820 -0.010 0.000 2.415 32 A HA -0.370 3.951 4.320 -0.070 -0.042 0.292 32 A C -0.805 176.823 177.584 0.073 0.000 1.452 32 A CA 0.548 52.578 52.037 -0.011 0.000 0.750 32 A CB -2.238 16.745 19.000 -0.027 0.000 1.099 32 A HN -0.142 7.841 8.150 -0.099 0.107 0.391 33 R N 0.657 121.257 120.500 0.167 0.000 2.640 33 R HA -0.084 4.383 4.340 0.212 0.000 0.270 33 R C -1.339 175.091 176.300 0.217 0.000 1.024 33 R CA -1.269 54.980 56.100 0.248 0.000 1.085 33 R CB -0.099 30.462 30.300 0.434 0.000 0.963 33 R HN -0.090 8.298 8.270 0.198 0.000 0.426 34 P HA -0.100 4.396 4.420 0.128 0.000 0.271 34 P C -0.453 177.006 177.300 0.264 0.000 1.218 34 P CA 0.392 63.592 63.100 0.167 0.000 0.780 34 P CB 0.704 32.471 31.700 0.113 0.000 0.901 35 G N 0.840 109.776 108.800 0.228 0.000 3.826 35 G HA2 -0.155 3.905 3.960 0.167 0.000 0.194 35 G HA3 -0.155 4.082 3.960 0.463 0.000 0.194 35 G C -2.189 172.863 174.900 0.253 0.000 2.087 35 G CA 0.044 45.314 45.100 0.282 0.000 1.230 35 G HN 0.266 8.649 8.290 0.154 0.000 0.393 36 L N 0.702 122.076 121.223 0.251 0.000 2.540 36 L HA 0.425 4.810 4.340 0.076 0.000 0.256 36 L C -2.783 174.055 176.870 -0.052 0.000 1.001 36 L CA -2.751 52.148 54.840 0.098 0.000 0.843 36 L CB 2.913 45.062 42.059 0.151 0.000 1.436 36 L HN -0.269 8.123 8.230 0.270 0.000 0.410 37 P HA 0.266 4.627 4.420 -0.098 0.000 0.266 37 P C -0.952 176.201 177.300 -0.244 0.000 1.195 37 P CA -0.988 62.034 63.100 -0.129 0.000 0.768 37 P CB -0.311 31.328 31.700 -0.102 0.000 0.838 38 P HA -0.277 3.868 4.420 -0.459 0.000 0.216 38 P C 1.605 178.644 177.300 -0.437 0.000 1.153 38 P CA 2.697 65.568 63.100 -0.381 0.000 0.858 38 P CB 0.172 31.673 31.700 -0.331 0.000 0.789 39 E N -2.285 117.723 120.200 -0.321 0.000 2.171 39 E HA -0.372 3.799 4.350 -0.299 0.000 0.197 39 E C 2.293 178.669 176.600 -0.373 0.000 0.997 39 E CA 3.171 59.395 56.400 -0.292 0.000 0.810 39 E CB -0.939 28.650 29.700 -0.185 0.000 0.738 39 E HN 0.478 8.683 8.360 -0.253 0.004 0.467 40 E N -3.127 116.850 120.200 -0.372 0.000 2.216 40 E HA -0.144 4.007 4.350 -0.332 0.000 0.192 40 E C 0.217 176.365 176.600 -0.752 0.000 0.988 40 E CA 0.456 56.614 56.400 -0.402 0.000 0.834 40 E CB 0.156 29.748 29.700 -0.180 0.000 0.772 40 E HN -0.260 7.769 8.360 -0.318 0.140 0.479 41 Q N -1.317 117.984 119.800 -0.831 0.000 2.286 41 Q HA -0.197 3.621 4.340 -1.090 -0.131 0.267 41 Q C -0.442 175.139 176.000 -0.698 0.000 1.028 41 Q CA 1.015 56.139 55.803 -1.131 0.000 0.901 41 Q CB 0.266 28.113 28.738 -1.484 0.000 1.183 41 Q HN -0.386 7.291 8.270 -0.705 0.170 0.392 42 H N -0.676 118.397 119.070 0.005 0.000 2.950 42 H HA 0.501 5.329 4.556 0.367 -0.052 0.307 42 H C 0.331 175.919 175.328 0.433 0.000 1.403 42 H CA -1.692 54.508 56.048 0.254 0.000 1.145 42 H CB 0.724 30.558 29.762 0.121 0.000 1.844 42 H HN 0.759 9.598 8.280 0.344 -0.353 0.515 43 C N 0.698 120.289 119.300 0.484 0.000 2.391 43 C HA -0.435 4.215 4.460 0.317 0.000 0.276 43 C C 2.191 177.318 174.990 0.228 0.000 1.217 43 C CA 5.246 64.454 59.018 0.316 0.000 1.766 43 C CB -1.874 26.006 27.740 0.233 0.000 2.046 43 C HN 0.750 9.132 8.230 0.447 0.116 0.475 44 A N 0.884 123.801 122.820 0.162 0.000 1.940 44 A HA -0.318 4.022 4.320 0.033 0.000 0.221 44 A C 0.838 178.525 177.584 0.172 0.000 1.190 44 A CA 2.848 54.933 52.037 0.080 0.000 0.647 44 A CB -0.250 18.673 19.000 -0.128 0.000 0.821 44 A HN 0.585 8.707 8.150 0.116 0.097 0.457 45 N N -6.542 112.365 118.700 0.346 0.000 2.416 45 N HA 0.097 4.936 4.740 0.166 0.000 0.267 45 N C -1.853 173.791 175.510 0.223 0.000 1.294 45 N CA -1.312 51.921 53.050 0.305 0.000 0.891 45 N CB -0.222 38.495 38.487 0.384 0.000 1.238 45 N HN 0.003 8.546 8.380 0.523 0.150 0.508 46 C N 1.671 121.014 119.300 0.072 0.000 2.307 46 C HA 0.608 4.731 4.460 -0.884 -0.192 0.340 46 C C 1.402 176.170 174.990 -0.369 0.000 1.275 46 C CA -1.155 57.643 59.018 -0.367 0.000 1.811 46 C CB 0.843 28.463 27.740 -0.200 0.000 2.372 46 C HN 0.619 8.763 8.230 0.146 0.174 0.531 47 Q N 10.145 129.566 119.800 -0.633 0.000 2.217 47 Q HA -0.323 3.859 4.340 -0.263 0.000 0.209 47 Q C 0.166 176.053 176.000 -0.189 0.000 0.988 47 Q CA 2.967 58.484 55.803 -0.476 0.000 0.878 47 Q CB -0.003 28.301 28.738 -0.723 0.000 0.909 47 Q HN 0.758 8.357 8.270 -0.929 0.113 0.424 48 F N -5.853 114.024 119.950 -0.121 0.000 2.693 48 F HA 0.137 4.625 4.527 -0.064 0.000 0.303 48 F C -0.453 175.335 175.800 -0.020 0.000 1.097 48 F CA -2.029 55.928 58.000 -0.071 0.000 1.330 48 F CB -0.405 38.545 39.000 -0.083 0.000 1.067 48 F HN -0.914 6.930 8.300 -0.702 0.035 0.565 49 M N 0.467 120.126 119.600 0.097 0.000 2.248 49 M HA -0.106 4.558 4.480 0.124 -0.109 0.337 49 M C -0.487 175.864 176.300 0.085 0.000 1.121 49 M CA 1.454 56.811 55.300 0.095 0.000 1.155 49 M CB 1.041 33.683 32.600 0.070 0.000 1.514 49 M HN -0.384 7.747 8.290 0.008 0.164 0.452 50 Q N 4.301 124.150 119.800 0.083 0.000 2.674 50 Q HA 0.393 4.826 4.340 0.058 -0.058 0.249 50 Q C -0.999 175.037 176.000 0.061 0.000 1.011 50 Q CA -1.014 54.828 55.803 0.066 0.000 0.734 50 Q CB 0.649 29.426 28.738 0.065 0.000 1.201 50 Q HN 0.529 8.735 8.270 0.092 0.120 0.498 51 A N 4.373 127.224 122.820 0.052 0.000 2.119 51 A HA -0.166 4.189 4.320 0.059 0.000 0.216 51 A C 0.267 177.877 177.584 0.043 0.000 1.152 51 A CA 1.721 53.787 52.037 0.050 0.000 0.708 51 A CB -0.588 18.438 19.000 0.042 0.000 0.805 51 A HN 0.672 8.851 8.150 0.048 0.000 0.460 52 D N -4.058 116.365 120.400 0.038 0.000 2.263 52 D HA -0.209 4.448 4.640 0.029 0.000 0.208 52 D C 0.118 176.438 176.300 0.033 0.000 0.971 52 D CA 0.555 54.574 54.000 0.031 0.000 0.867 52 D CB -0.685 40.131 40.800 0.027 0.000 0.929 52 D HN -0.055 8.289 8.370 0.039 0.050 0.492 53 A N 0.994 123.838 122.820 0.040 0.000 2.580 53 A HA -0.156 4.184 4.320 0.033 0.000 0.244 53 A C -0.175 177.429 177.584 0.034 0.000 1.045 53 A CA 0.392 52.452 52.037 0.039 0.000 0.761 53 A CB 0.503 19.534 19.000 0.051 0.000 0.962 53 A HN -0.678 7.332 8.150 0.046 0.168 0.512 54 A N 3.811 126.646 122.820 0.024 0.000 2.566 54 A HA -0.266 4.064 4.320 0.017 0.000 0.245 54 A C 1.066 178.660 177.584 0.016 0.000 1.056 54 A CA 1.312 53.359 52.037 0.017 0.000 0.757 54 A CB -0.431 18.575 19.000 0.010 0.000 0.979 54 A HN 0.394 8.557 8.150 0.022 0.000 0.508 55 G N 1.742 110.550 108.800 0.014 0.000 2.179 55 G HA2 -0.408 3.554 3.960 0.004 0.000 0.260 55 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.260 55 G C -0.178 174.738 174.900 0.027 0.000 0.977 55 G CA -0.602 44.503 45.100 0.008 0.000 0.641 55 G HN 0.029 8.328 8.290 0.015 0.000 0.533 56 A N 1.836 124.685 122.820 0.048 0.000 2.520 56 A HA 0.015 4.528 4.320 0.112 -0.127 0.235 56 A C -1.161 176.473 177.584 0.084 0.000 1.065 56 A CA 0.702 52.788 52.037 0.081 0.000 0.764 56 A CB 0.900 19.945 19.000 0.075 0.000 1.002 56 A HN -0.052 8.064 8.150 0.041 0.060 0.502 57 T N 1.870 116.503 114.554 0.132 0.000 2.645 57 T HA 0.239 4.643 4.350 0.091 0.000 0.300 57 T C -0.093 174.708 174.700 0.168 0.000 1.210 57 T CA -0.931 61.248 62.100 0.132 0.000 1.034 57 T CB 1.754 70.688 68.868 0.110 0.000 1.537 57 T HN 0.559 8.800 8.240 0.186 0.111 0.492 58 D N 1.267 121.760 120.400 0.155 0.000 2.177 58 D HA -0.281 4.400 4.640 0.068 0.000 0.189 58 D C 1.278 177.617 176.300 0.065 0.000 1.002 58 D CA 4.268 58.329 54.000 0.102 0.000 0.845 58 D CB -0.076 40.784 40.800 0.100 0.000 0.960 58 D HN 0.416 8.870 8.370 0.140 0.000 0.447 59 E N -2.512 117.726 120.200 0.063 0.000 2.476 59 E HA 0.117 4.370 4.350 -0.162 0.000 0.196 59 E C -1.557 174.843 176.600 -0.334 0.000 1.029 59 E CA -0.294 55.988 56.400 -0.197 0.000 0.896 59 E CB -0.442 29.047 29.700 -0.351 0.000 1.012 59 E HN 0.391 8.883 8.360 0.220 0.000 0.475 60 W N -0.269 121.037 121.300 0.010 0.000 2.587 60 W HA 0.476 5.335 4.660 0.017 -0.189 0.324 60 W C -1.400 175.124 176.519 0.008 0.000 1.008 60 W CA -1.213 56.138 57.345 0.010 0.000 1.265 60 W CB 2.274 31.737 29.460 0.006 0.000 1.328 60 W HN -0.037 8.095 8.180 0.258 0.202 0.432 61 K N 1.785 122.309 120.400 0.207 0.000 2.349 61 K HA 0.453 4.850 4.320 0.128 0.000 0.243 61 K C -0.686 175.987 176.600 0.121 0.000 1.058 61 K CA -2.541 53.825 56.287 0.133 0.000 0.871 61 K CB 3.766 36.317 32.500 0.085 0.000 1.337 61 K HN 0.465 8.833 8.250 0.196 0.000 0.469 62 G N -2.902 105.955 108.800 0.094 0.000 2.522 62 G HA2 0.462 4.472 3.960 0.083 0.000 0.304 62 G HA3 0.462 4.497 3.960 0.080 -0.027 0.304 62 G C -2.070 172.894 174.900 0.106 0.000 1.210 62 G CA -1.866 43.287 45.100 0.089 0.000 0.960 62 G HN 0.003 8.243 8.290 0.085 0.101 0.497 63 C N 0.530 119.915 119.300 0.141 0.000 2.686 63 C HA 0.662 5.385 4.460 0.167 -0.163 0.318 63 C C 1.089 176.174 174.990 0.158 0.000 1.160 63 C CA -1.198 57.935 59.018 0.191 0.000 1.396 63 C CB 2.096 30.015 27.740 0.297 0.000 1.924 63 C HN 0.102 8.419 8.230 0.145 0.000 0.471 64 Q N 7.301 127.168 119.800 0.112 0.000 2.112 64 Q HA -0.358 4.114 4.340 0.010 -0.125 0.206 64 Q C 1.171 177.140 176.000 -0.052 0.000 0.987 64 Q CA 3.339 59.148 55.803 0.010 0.000 0.858 64 Q CB 0.210 28.911 28.738 -0.062 0.000 0.905 64 Q HN 0.781 9.148 8.270 0.161 0.000 0.420 65 L N -3.862 117.309 121.223 -0.087 0.000 2.465 65 L HA -0.135 4.052 4.340 -0.255 0.000 0.224 65 L C 0.131 176.775 176.870 -0.377 0.000 1.145 65 L CA 0.929 55.605 54.840 -0.273 0.000 0.834 65 L CB 0.657 42.493 42.059 -0.371 0.000 0.944 65 L HN -0.685 7.534 8.230 0.002 0.012 0.451 66 F N -2.479 117.440 119.950 -0.051 0.000 2.531 66 F HA 0.455 4.946 4.527 -0.061 0.000 0.333 66 F C -2.276 173.500 175.800 -0.041 0.000 1.292 66 F CA -3.131 54.832 58.000 -0.062 0.000 1.184 66 F CB 0.484 39.418 39.000 -0.110 0.000 1.426 66 F HN -0.280 7.901 8.300 0.150 0.208 0.559 67 P HA 0.145 4.602 4.420 0.062 0.000 0.274 67 P C 1.197 178.535 177.300 0.064 0.000 1.231 67 P CA 0.275 63.412 63.100 0.063 0.000 0.790 67 P CB 0.445 32.157 31.700 0.020 0.000 0.951 68 G N 2.764 111.590 108.800 0.043 0.000 2.779 68 G HA2 -0.410 3.562 3.960 0.019 0.000 0.230 68 G HA3 -0.410 3.565 3.960 0.025 0.000 0.230 68 G C -0.452 174.462 174.900 0.024 0.000 1.243 68 G CA 0.373 45.490 45.100 0.028 0.000 0.769 68 G HN 0.272 8.585 8.290 0.039 0.000 0.516 69 K N 1.167 121.590 120.400 0.037 0.000 2.102 69 K HA -0.011 4.394 4.320 -0.015 -0.095 0.244 69 K C -1.027 175.577 176.600 0.008 0.000 1.021 69 K CA -0.604 55.686 56.287 0.005 0.000 0.913 69 K CB 1.099 33.594 32.500 -0.008 0.000 1.062 69 K HN -0.251 7.911 8.250 0.067 0.128 0.485 70 L N -1.338 119.885 121.223 -0.001 0.000 2.333 70 L HA 0.525 4.998 4.340 0.070 -0.090 0.280 70 L C -0.312 176.620 176.870 0.104 0.000 1.004 70 L CA -1.388 53.500 54.840 0.081 0.000 0.820 70 L CB 2.044 44.195 42.059 0.153 0.000 1.247 70 L HN 0.337 8.439 8.230 -0.026 0.112 0.416 71 I N -1.628 118.943 120.570 0.003 0.000 3.079 71 I HA 0.161 4.234 4.170 -0.161 0.000 0.295 71 I C -1.153 175.061 176.117 0.161 0.000 1.094 71 I CA -2.293 58.982 61.300 -0.043 0.000 1.295 71 I CB 0.849 38.746 38.000 -0.172 0.000 1.443 71 I HN 0.818 9.053 8.210 0.042 0.000 0.607 72 N N 1.439 120.121 118.700 -0.031 0.000 2.455 72 N HA 0.237 4.698 4.740 -0.736 -0.163 0.280 72 N C 2.181 177.568 175.510 -0.205 0.000 1.055 72 N CA -1.197 51.535 53.050 -0.531 0.000 0.961 72 N CB 1.952 39.852 38.487 -0.978 0.000 1.121 72 N HN -0.370 8.144 8.380 0.223 0.000 0.476 73 V N 4.319 124.106 119.914 -0.211 0.000 2.380 73 V HA -0.386 3.723 4.120 -0.018 0.000 0.251 73 V C 1.371 177.386 176.094 -0.131 0.000 1.063 73 V CA 3.553 65.786 62.300 -0.111 0.000 1.055 73 V CB -0.886 30.859 31.823 -0.130 0.000 0.657 73 V HN 0.882 8.774 8.190 -0.306 0.114 0.455 74 N N 0.052 118.628 118.700 -0.208 0.000 2.309 74 N HA -0.248 4.282 4.740 -0.351 0.000 0.182 74 N C 0.944 176.459 175.510 0.009 0.000 1.018 74 N CA 2.248 55.187 53.050 -0.186 0.000 0.876 74 N CB 0.222 38.595 38.487 -0.189 0.000 0.972 74 N HN -0.137 8.346 8.380 -0.277 -0.269 0.434 75 G N -1.944 106.874 108.800 0.030 0.000 2.683 75 G HA2 0.001 4.115 3.960 0.010 0.000 0.260 75 G HA3 0.001 4.006 3.960 0.074 -0.000 0.260 75 G C -2.909 172.193 174.900 0.337 0.000 1.238 75 G CA -0.095 45.065 45.100 0.099 0.000 0.934 75 G HN -0.089 8.011 8.290 -0.023 0.177 0.534 76 W N -2.059 119.292 121.300 0.085 0.000 3.167 76 W HA 0.344 5.179 4.660 0.292 0.000 0.324 76 W C -2.915 173.758 176.519 0.257 0.000 1.230 76 W CA -0.602 56.848 57.345 0.175 0.000 1.184 76 W CB 3.717 33.184 29.460 0.011 0.000 1.414 76 W HN 0.394 8.710 8.180 0.227 0.000 0.551 77 C N -0.365 118.882 119.300 -0.088 0.000 3.080 77 C HA 0.768 5.492 4.460 0.127 -0.187 0.307 77 C C 0.142 174.332 174.990 -1.332 0.000 1.311 77 C CA -2.893 55.972 59.018 -0.255 0.000 1.533 77 C CB 4.286 32.141 27.740 0.192 0.000 1.970 77 C HN 0.211 8.112 8.230 -0.549 0.000 0.467 78 A N 2.020 124.363 122.820 -0.795 0.000 1.978 78 A HA -0.278 3.570 4.320 -0.787 0.000 0.220 78 A C 0.375 177.771 177.584 -0.313 0.000 1.170 78 A CA 2.648 54.357 52.037 -0.545 0.000 0.636 78 A CB -0.378 18.588 19.000 -0.056 0.000 0.810 78 A HN 0.647 8.539 8.150 -0.259 0.104 0.448 79 S N -2.716 112.864 115.700 -0.200 0.000 2.603 79 S HA -0.125 4.352 4.470 0.011 0.000 0.229 79 S C 0.068 174.614 174.600 -0.090 0.000 0.972 79 S CA 0.185 58.363 58.200 -0.036 0.000 0.935 79 S CB 0.119 63.359 63.200 0.067 0.000 0.769 79 S HN -0.595 7.591 8.310 -0.181 0.016 0.536 80 W N 3.984 125.017 121.300 -0.446 0.000 2.493 80 W HA -0.358 4.078 4.660 -0.374 0.000 0.337 80 W C -1.297 175.042 176.519 -0.299 0.000 1.234 80 W CA 2.025 59.113 57.345 -0.428 0.000 1.286 80 W CB 0.282 29.374 29.460 -0.613 0.000 1.188 80 W HN -0.080 7.642 8.180 -0.447 0.190 0.564 81 T N 10.165 123.864 114.554 -1.425 0.000 2.916 81 T HA 0.227 4.034 4.350 -0.905 0.000 0.298 81 T C -1.636 172.082 174.700 -1.636 0.000 1.031 81 T CA -0.780 60.553 62.100 -1.279 0.000 0.993 81 T CB 3.439 71.670 68.868 -1.062 0.000 1.045 81 T HN -0.154 7.102 8.240 -1.640 0.000 0.454 82 L N 6.744 127.195 121.223 -1.286 0.000 2.559 82 L HA -0.180 3.562 4.340 -0.996 0.000 0.274 82 L C -0.232 176.348 176.870 -0.483 0.000 1.205 82 L CA 0.594 54.950 54.840 -0.805 0.000 0.907 82 L CB 0.682 42.592 42.059 -0.249 0.000 1.153 82 L HN 0.639 8.321 8.230 -0.913 0.000 0.490 83 K N 6.364 126.570 120.400 -0.322 0.000 2.323 83 K HA -0.318 3.927 4.320 -0.213 -0.052 0.262 83 K C -0.934 175.598 176.600 -0.114 0.000 1.238 83 K CA 0.837 57.021 56.287 -0.172 0.000 1.249 83 K CB -0.195 32.278 32.500 -0.046 0.000 0.805 83 K HN 0.028 8.031 8.250 -0.267 0.087 0.489 84 A N 6.886 129.636 122.820 -0.117 0.000 3.176 84 A HA 0.244 4.535 4.320 -0.048 0.000 0.182 84 A C -0.565 176.999 177.584 -0.032 0.000 2.036 84 A CA 0.016 52.016 52.037 -0.061 0.000 0.938 84 A CB 0.912 19.878 19.000 -0.056 0.000 1.909 84 A HN 0.297 8.355 8.150 -0.153 0.000 0.760 85 G N 0.000 108.790 108.800 -0.017 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 85 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 85 G HN 0.000 8.281 8.290 -0.016 0.000 0.925