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 2hi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAQTVSGPT EDQVEILEYN FNKVNKHPDP TTLCLIAAEA GLTEEQTQKW DATA SEQUENCE FKQRLAEWRR SEGLPSECRS VTD 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 4.479 4.480 -0.002 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 S N -0.311 115.388 115.700 -0.002 0.000 3.682 2 S HA -0.177 4.292 4.470 -0.002 0.000 0.354 2 S C -0.587 174.012 174.600 -0.003 0.000 1.034 2 S CA 0.274 58.473 58.200 -0.002 0.000 1.084 2 S CB -0.754 62.446 63.200 -0.000 0.000 0.903 2 S HN 0.212 8.521 8.310 -0.002 0.000 0.470 3 A N 1.445 124.262 122.820 -0.004 0.000 3.135 3 A HA 0.014 4.331 4.320 -0.005 0.000 0.253 3 A C -0.792 176.788 177.584 -0.007 0.000 1.638 3 A CA -0.018 52.016 52.037 -0.006 0.000 1.295 3 A CB -0.842 18.154 19.000 -0.006 0.000 1.106 3 A HN 0.199 8.347 8.150 -0.004 0.000 0.648 4 Q N -0.892 118.904 119.800 -0.007 0.000 2.693 4 Q HA 0.283 4.616 4.340 -0.012 0.000 0.306 4 Q C -1.031 174.964 176.000 -0.008 0.000 0.969 4 Q CA -1.078 54.720 55.803 -0.009 0.000 0.757 4 Q CB 3.739 32.472 28.738 -0.008 0.000 1.494 4 Q HN -0.441 7.756 8.270 -0.005 0.070 0.459 5 T N 2.365 116.913 114.554 -0.011 0.000 4.313 5 T HA -0.013 4.332 4.350 -0.008 0.000 0.272 5 T C -0.508 174.190 174.700 -0.004 0.000 1.298 5 T CA -0.523 61.571 62.100 -0.010 0.000 1.124 5 T CB -2.073 66.785 68.868 -0.018 0.000 1.352 5 T HN 0.197 8.429 8.240 -0.013 0.000 1.013 6 V N 1.504 121.418 119.914 -0.000 0.000 2.488 6 V HA 0.061 4.182 4.120 0.002 0.000 0.277 6 V C 0.814 176.913 176.094 0.008 0.000 1.046 6 V CA 0.328 62.629 62.300 0.003 0.000 0.986 6 V CB -0.331 31.494 31.823 0.003 0.000 0.989 6 V HN -0.400 7.734 8.190 -0.000 0.056 0.475 7 S N 5.975 121.680 115.700 0.009 0.000 1.703 7 S HA -0.376 4.101 4.470 0.012 0.000 0.232 7 S C 0.077 174.689 174.600 0.020 0.000 0.865 7 S CA 2.572 60.780 58.200 0.013 0.000 1.462 7 S CB -0.801 62.407 63.200 0.014 0.000 1.879 7 S HN 0.954 9.268 8.310 0.006 0.000 0.532 8 G N -1.303 107.510 108.800 0.022 0.000 2.687 8 G HA2 0.406 4.387 3.960 0.036 0.000 0.291 8 G HA3 0.406 4.396 3.960 0.050 0.000 0.291 8 G C -3.627 171.288 174.900 0.025 0.000 1.420 8 G CA -0.936 44.185 45.100 0.035 0.000 0.796 8 G HN -0.343 7.841 8.290 0.018 0.117 0.485 9 P HA 0.146 4.550 4.420 -0.028 0.000 0.274 9 P C -0.968 176.331 177.300 -0.002 0.000 1.231 9 P CA -0.561 62.532 63.100 -0.011 0.000 0.790 9 P CB 1.044 32.711 31.700 -0.055 0.000 0.951 10 T N -1.759 112.780 114.554 -0.025 0.000 2.788 10 T HA -0.014 4.337 4.350 0.001 0.000 0.280 10 T C 1.322 176.010 174.700 -0.019 0.000 0.984 10 T CA -1.348 60.743 62.100 -0.015 0.000 0.972 10 T CB 1.136 69.991 68.868 -0.022 0.000 1.039 10 T HN -0.254 7.961 8.240 -0.041 0.000 0.530 11 E N 0.593 120.790 120.200 -0.005 0.000 2.085 11 E HA -0.353 4.009 4.350 0.020 0.000 0.194 11 E C 2.015 178.599 176.600 -0.026 0.000 0.994 11 E CA 3.547 59.948 56.400 0.001 0.000 0.801 11 E CB -0.845 28.860 29.700 0.008 0.000 0.743 11 E HN 0.586 8.946 8.360 -0.001 0.000 0.453 12 D N -2.187 118.191 120.400 -0.037 0.000 2.182 12 D HA -0.222 4.392 4.640 -0.043 0.000 0.201 12 D C 2.440 178.688 176.300 -0.087 0.000 0.986 12 D CA 3.078 57.047 54.000 -0.052 0.000 0.847 12 D CB -0.945 39.827 40.800 -0.047 0.000 0.942 12 D HN 0.371 8.724 8.370 -0.029 0.000 0.467 13 Q N -1.451 118.282 119.800 -0.112 0.000 2.123 13 Q HA -0.140 4.097 4.340 -0.171 0.000 0.199 13 Q C 2.433 178.252 176.000 -0.301 0.000 0.966 13 Q CA 1.963 57.655 55.803 -0.186 0.000 0.845 13 Q CB -0.165 28.464 28.738 -0.182 0.000 0.907 13 Q HN -0.564 7.515 8.270 -0.087 0.138 0.439 14 V N 0.400 120.166 119.914 -0.247 0.000 2.490 14 V HA -0.542 3.161 4.120 -0.694 0.000 0.250 14 V C 1.833 177.814 176.094 -0.188 0.000 1.061 14 V CA 4.407 66.538 62.300 -0.281 0.000 1.064 14 V CB -0.547 31.300 31.823 0.039 0.000 0.670 14 V HN -0.365 7.646 8.190 -0.143 0.093 0.461 15 E N 0.085 120.224 120.200 -0.101 0.000 2.072 15 E HA -0.327 4.030 4.350 0.012 0.000 0.191 15 E C 2.703 179.277 176.600 -0.043 0.000 0.985 15 E CA 3.150 59.526 56.400 -0.039 0.000 0.801 15 E CB -0.353 29.326 29.700 -0.034 0.000 0.750 15 E HN -0.615 7.563 8.360 -0.098 0.123 0.452 16 I N -0.656 119.852 120.570 -0.104 0.000 2.439 16 I HA -0.341 3.826 4.170 -0.005 0.000 0.251 16 I C 2.083 178.153 176.117 -0.079 0.000 1.139 16 I CA 3.455 64.716 61.300 -0.066 0.000 1.438 16 I CB -0.118 37.822 38.000 -0.101 0.000 1.085 16 I HN -0.873 7.176 8.210 -0.139 0.078 0.427 17 L N 0.159 121.178 121.223 -0.339 0.000 2.056 17 L HA -0.335 3.763 4.340 -0.404 0.000 0.207 17 L C 1.966 178.681 176.870 -0.258 0.000 1.078 17 L CA 3.192 57.661 54.840 -0.619 0.000 0.749 17 L CB -1.155 39.910 42.059 -1.657 0.000 0.901 17 L HN 0.338 8.129 8.230 -0.403 0.197 0.433 18 E N -0.768 119.361 120.200 -0.118 0.000 2.077 18 E HA -0.412 4.329 4.350 0.653 0.000 0.193 18 E C 2.532 179.328 176.600 0.327 0.000 0.989 18 E CA 3.622 60.213 56.400 0.320 0.000 0.800 18 E CB -0.167 29.701 29.700 0.279 0.000 0.746 18 E HN 0.181 8.286 8.360 -0.241 0.111 0.452 19 Y N 0.405 120.775 120.300 0.117 0.000 2.181 19 Y HA -0.402 4.216 4.550 0.112 0.000 0.288 19 Y C 1.451 177.434 175.900 0.139 0.000 1.146 19 Y CA 3.279 61.441 58.100 0.104 0.000 1.164 19 Y CB 0.050 38.536 38.460 0.044 0.000 0.982 19 Y HN -0.634 7.805 8.280 0.265 0.000 0.515 20 N N -1.579 117.233 118.700 0.188 0.000 2.084 20 N HA -0.412 4.333 4.740 0.009 0.000 0.190 20 N C 1.989 177.619 175.510 0.199 0.000 1.030 20 N CA 3.645 56.800 53.050 0.176 0.000 0.849 20 N CB 0.110 38.785 38.487 0.313 0.000 1.012 20 N HN -0.513 7.958 8.380 0.271 0.072 0.423 21 F N 1.440 121.546 119.950 0.258 0.000 2.120 21 F HA -0.421 3.867 4.527 -0.398 0.000 0.300 21 F C 1.072 176.785 175.800 -0.144 0.000 1.095 21 F CA 4.053 62.068 58.000 0.026 0.000 1.249 21 F CB 0.234 39.453 39.000 0.363 0.000 0.995 21 F HN 0.645 9.230 8.300 0.665 0.114 0.480 22 N N -5.139 113.614 118.700 0.089 0.000 2.467 22 N HA -0.116 4.578 4.740 -0.078 0.000 0.184 22 N C 0.315 175.700 175.510 -0.207 0.000 1.106 22 N CA 1.728 54.749 53.050 -0.049 0.000 0.892 22 N CB 0.660 39.177 38.487 0.050 0.000 0.969 22 N HN -0.329 8.165 8.380 0.211 0.013 0.454 23 K N -2.153 118.080 120.400 -0.279 0.000 2.436 23 K HA 0.123 4.285 4.320 -0.264 0.000 0.198 23 K C 1.075 177.538 176.600 -0.228 0.000 1.174 23 K CA 0.883 56.985 56.287 -0.308 0.000 0.951 23 K CB 1.676 33.858 32.500 -0.530 0.000 1.040 23 K HN -0.390 7.511 8.250 -0.233 0.210 0.536 24 V N -0.985 118.792 119.914 -0.229 0.000 2.227 24 V HA -0.221 3.824 4.120 -0.126 0.000 0.238 24 V C 0.716 176.667 176.094 -0.237 0.000 1.039 24 V CA 2.378 64.561 62.300 -0.195 0.000 0.990 24 V CB 0.333 32.047 31.823 -0.181 0.000 0.635 24 V HN 0.157 8.104 8.190 -0.240 0.099 0.453 25 N N -5.984 112.499 118.700 -0.361 0.000 2.092 25 N HA -0.006 4.562 4.740 -0.287 0.000 0.218 25 N C -0.222 174.979 175.510 -0.514 0.000 1.428 25 N CA 0.101 52.947 53.050 -0.339 0.000 0.961 25 N CB 0.374 38.727 38.487 -0.224 0.000 1.148 25 N HN -0.338 7.745 8.380 -0.495 0.000 0.586 26 K N -2.863 117.040 120.400 -0.829 0.000 3.274 26 K HA -0.533 2.592 4.320 -1.992 0.000 0.300 26 K C -2.790 173.145 176.600 -1.107 0.000 1.230 26 K CA 1.762 57.246 56.287 -1.338 0.000 0.884 26 K CB -1.953 29.775 32.500 -1.288 0.000 1.242 26 K HN -0.133 7.628 8.250 -0.815 0.000 0.467 27 H N -3.335 115.237 119.070 -0.829 0.000 2.894 27 H HA 0.280 4.549 4.556 -0.479 0.000 0.367 27 H C -2.639 172.477 175.328 -0.352 0.000 1.144 27 H CA -2.849 52.899 56.048 -0.500 0.000 1.180 27 H CB 3.794 33.371 29.762 -0.308 0.000 1.758 27 H HN -0.946 7.005 8.280 -0.616 -0.042 0.541 28 P HA -0.029 4.457 4.420 0.110 0.000 0.265 28 P C -1.803 175.529 177.300 0.054 0.000 1.222 28 P CA 0.399 63.488 63.100 -0.017 0.000 0.767 28 P CB 0.222 31.931 31.700 0.014 0.000 0.801 29 D N 3.680 124.133 120.400 0.088 0.000 2.340 29 D HA 0.347 5.031 4.640 0.073 0.000 0.240 29 D C -0.717 175.633 176.300 0.083 0.000 1.001 29 D CA -3.401 50.643 54.000 0.074 0.000 0.888 29 D CB 3.652 44.476 40.800 0.041 0.000 1.310 29 D HN -0.380 8.075 8.370 0.141 0.000 0.474 30 P HA -0.016 4.439 4.420 0.058 0.000 0.214 30 P C 1.158 178.486 177.300 0.046 0.000 1.167 30 P CA 1.781 64.912 63.100 0.053 0.000 0.882 30 P CB 0.836 32.561 31.700 0.041 0.000 0.777 31 T N -1.026 113.549 114.554 0.036 0.000 2.746 31 T HA -0.294 4.071 4.350 0.026 0.000 0.267 31 T C 1.964 176.686 174.700 0.036 0.000 1.039 31 T CA 4.710 66.828 62.100 0.029 0.000 1.142 31 T CB -1.264 67.616 68.868 0.020 0.000 0.866 31 T HN 0.321 8.581 8.240 0.033 0.000 0.444 32 T N 4.680 119.261 114.554 0.046 0.000 2.708 32 T HA -0.371 4.008 4.350 0.047 0.000 0.266 32 T C 1.500 176.251 174.700 0.086 0.000 1.037 32 T CA 4.132 66.269 62.100 0.062 0.000 1.146 32 T CB -0.175 68.733 68.868 0.065 0.000 0.865 32 T HN -0.614 7.652 8.240 0.043 0.000 0.435 33 L N 1.629 122.913 121.223 0.102 0.000 1.989 33 L HA -0.386 4.031 4.340 0.129 0.000 0.211 33 L C 1.348 178.242 176.870 0.039 0.000 1.071 33 L CA 4.094 58.991 54.840 0.095 0.000 0.749 33 L CB -0.369 41.748 42.059 0.097 0.000 0.890 33 L HN -0.514 7.774 8.230 0.097 0.000 0.431 34 C N -2.733 116.586 119.300 0.032 0.000 2.413 34 C HA -0.463 4.001 4.460 0.007 0.000 0.276 34 C C 1.986 176.982 174.990 0.011 0.000 1.248 34 C CA 5.283 64.310 59.018 0.015 0.000 1.742 34 C CB -1.145 26.605 27.740 0.017 0.000 2.017 34 C HN -0.675 7.579 8.230 0.041 0.000 0.481 35 L N -0.896 120.338 121.223 0.019 0.000 2.027 35 L HA -0.350 3.996 4.340 0.010 0.000 0.206 35 L C 2.324 179.203 176.870 0.015 0.000 1.074 35 L CA 2.910 57.760 54.840 0.017 0.000 0.745 35 L CB -0.019 42.053 42.059 0.022 0.000 0.898 35 L HN -0.873 7.373 8.230 0.028 0.000 0.433 36 I N -4.824 115.762 120.570 0.026 0.000 2.439 36 I HA -0.375 3.812 4.170 0.030 0.000 0.251 36 I C 1.412 177.519 176.117 -0.017 0.000 1.139 36 I CA 3.135 64.450 61.300 0.025 0.000 1.438 36 I CB -0.525 37.517 38.000 0.069 0.000 1.085 36 I HN 0.324 8.557 8.210 0.039 0.000 0.427 37 A N 0.767 123.566 122.820 -0.035 0.000 1.902 37 A HA -0.317 3.937 4.320 -0.110 0.000 0.217 37 A C 1.705 179.258 177.584 -0.051 0.000 1.181 37 A CA 3.031 55.027 52.037 -0.068 0.000 0.623 37 A CB -0.808 18.155 19.000 -0.062 0.000 0.818 37 A HN 0.293 8.416 8.150 -0.016 0.018 0.443 38 A N -1.989 120.813 122.820 -0.029 0.000 1.902 38 A HA -0.229 4.074 4.320 -0.028 0.000 0.217 38 A C 1.991 179.560 177.584 -0.025 0.000 1.181 38 A CA 2.640 54.663 52.037 -0.024 0.000 0.623 38 A CB -0.503 18.489 19.000 -0.013 0.000 0.818 38 A HN -0.463 7.675 8.150 -0.020 0.000 0.443 39 E N -1.781 118.408 120.200 -0.019 0.000 2.208 39 E HA -0.164 4.176 4.350 -0.016 0.000 0.193 39 E C 1.772 178.355 176.600 -0.029 0.000 0.988 39 E CA 1.509 57.900 56.400 -0.015 0.000 0.828 39 E CB -0.221 29.480 29.700 0.002 0.000 0.763 39 E HN -0.603 7.670 8.360 -0.013 0.078 0.478 40 A N -3.798 118.995 122.820 -0.045 0.000 2.067 40 A HA 0.063 4.346 4.320 -0.062 0.000 0.217 40 A C 0.300 177.837 177.584 -0.078 0.000 1.156 40 A CA 0.448 52.442 52.037 -0.072 0.000 0.683 40 A CB 0.522 19.453 19.000 -0.115 0.000 0.808 40 A HN -0.078 7.932 8.150 -0.044 0.114 0.455 41 G N -2.781 105.980 108.800 -0.065 0.000 2.164 41 G HA2 -0.236 3.696 3.960 -0.046 0.000 0.212 41 G HA3 -0.236 3.688 3.960 -0.059 0.000 0.212 41 G C -0.897 173.964 174.900 -0.065 0.000 1.031 41 G CA 0.046 45.111 45.100 -0.058 0.000 0.730 41 G HN -0.382 7.726 8.290 -0.056 0.148 0.501 42 L N -2.975 118.205 121.223 -0.072 0.000 2.205 42 L HA 0.494 4.797 4.340 -0.061 0.000 0.242 42 L C -2.377 174.459 176.870 -0.057 0.000 1.115 42 L CA -1.780 53.016 54.840 -0.073 0.000 0.987 42 L CB 3.599 45.592 42.059 -0.109 0.000 1.568 42 L HN -0.011 8.070 8.230 -0.071 0.106 0.450 43 T N -5.318 109.205 114.554 -0.052 0.000 2.910 43 T HA 0.354 4.684 4.350 -0.033 0.000 0.287 43 T C 0.729 175.405 174.700 -0.039 0.000 1.050 43 T CA -2.418 59.660 62.100 -0.036 0.000 1.011 43 T CB 1.436 70.291 68.868 -0.022 0.000 1.195 43 T HN -0.168 8.038 8.240 -0.055 0.000 0.540 44 E N 0.850 121.037 120.200 -0.021 0.000 2.058 44 E HA -0.486 3.852 4.350 -0.019 0.000 0.194 44 E C 2.140 178.737 176.600 -0.004 0.000 0.997 44 E CA 4.645 61.040 56.400 -0.010 0.000 0.801 44 E CB -0.642 29.064 29.700 0.009 0.000 0.746 44 E HN 0.538 8.890 8.360 -0.013 0.000 0.450 45 E N -2.192 118.009 120.200 0.001 0.000 2.086 45 E HA -0.381 3.981 4.350 0.021 0.000 0.200 45 E C 2.326 178.933 176.600 0.012 0.000 1.012 45 E CA 3.701 60.108 56.400 0.011 0.000 0.812 45 E CB -0.495 29.210 29.700 0.008 0.000 0.743 45 E HN 0.463 8.822 8.360 -0.001 0.000 0.453 46 Q N -3.888 115.908 119.800 -0.006 0.000 2.123 46 Q HA -0.235 4.119 4.340 0.023 0.000 0.199 46 Q C 2.320 178.311 176.000 -0.015 0.000 0.966 46 Q CA 2.863 58.663 55.803 -0.005 0.000 0.845 46 Q CB -0.147 28.572 28.738 -0.032 0.000 0.907 46 Q HN 0.188 8.448 8.270 -0.017 0.000 0.439 47 T N 2.835 117.339 114.554 -0.084 0.000 2.777 47 T HA -0.368 3.806 4.350 -0.294 0.000 0.266 47 T C 1.951 176.598 174.700 -0.089 0.000 1.040 47 T CA 4.324 66.297 62.100 -0.212 0.000 1.141 47 T CB -0.389 68.305 68.868 -0.292 0.000 0.868 47 T HN -0.152 7.969 8.240 -0.076 0.073 0.444 48 Q N 2.265 122.081 119.800 0.027 0.000 2.050 48 Q HA -0.309 4.152 4.340 0.200 0.000 0.202 48 Q C 2.091 178.178 176.000 0.146 0.000 0.980 48 Q CA 3.425 59.301 55.803 0.122 0.000 0.840 48 Q CB -0.409 28.381 28.738 0.087 0.000 0.898 48 Q HN 0.507 8.672 8.270 0.006 0.109 0.424 49 K N -0.397 120.069 120.400 0.109 0.000 2.147 49 K HA -0.329 4.039 4.320 0.080 0.000 0.205 49 K C 2.572 179.259 176.600 0.145 0.000 1.049 49 K CA 3.280 59.630 56.287 0.105 0.000 0.936 49 K CB -0.158 32.392 32.500 0.083 0.000 0.722 49 K HN -0.561 7.736 8.250 0.080 0.000 0.446 50 W N -0.239 121.058 121.300 -0.006 0.000 2.480 50 W HA -0.257 4.406 4.660 0.006 0.000 0.299 50 W C 1.681 178.278 176.519 0.131 0.000 1.187 50 W CA 3.521 60.870 57.345 0.005 0.000 1.347 50 W CB 0.597 30.014 29.460 -0.072 0.000 1.121 50 W HN -0.558 7.673 8.180 0.272 0.112 0.533 51 F N -0.988 119.210 119.950 0.413 0.000 2.126 51 F HA -0.541 4.273 4.527 0.477 0.000 0.299 51 F C 1.958 177.817 175.800 0.100 0.000 1.096 51 F CA 1.804 60.011 58.000 0.346 0.000 1.255 51 F CB -0.270 38.939 39.000 0.348 0.000 0.997 51 F HN 0.329 8.826 8.300 0.507 0.107 0.479 52 K N -2.306 118.237 120.400 0.237 0.000 2.148 52 K HA -0.408 3.978 4.320 0.111 0.000 0.204 52 K C 1.746 178.353 176.600 0.011 0.000 1.050 52 K CA 3.068 59.418 56.287 0.104 0.000 0.942 52 K CB -0.738 31.808 32.500 0.078 0.000 0.724 52 K HN -0.101 8.293 8.250 0.264 0.014 0.446 53 Q N -1.022 118.719 119.800 -0.099 0.000 2.172 53 Q HA -0.213 4.066 4.340 -0.102 0.000 0.200 53 Q C 2.272 178.118 176.000 -0.257 0.000 0.964 53 Q CA 2.534 58.227 55.803 -0.184 0.000 0.855 53 Q CB -0.413 28.171 28.738 -0.257 0.000 0.918 53 Q HN -0.544 7.540 8.270 -0.102 0.125 0.444 54 R N -0.588 119.662 120.500 -0.416 0.000 2.153 54 R HA -0.141 3.919 4.340 -0.468 0.000 0.218 54 R C 2.084 178.359 176.300 -0.042 0.000 1.072 54 R CA 1.881 57.670 56.100 -0.518 0.000 0.990 54 R CB -0.464 29.038 30.300 -1.331 0.000 0.889 54 R HN -0.615 7.367 8.270 -0.454 0.016 0.452 55 L N -0.210 121.115 121.223 0.170 0.000 2.042 55 L HA -0.289 4.500 4.340 0.748 0.000 0.210 55 L C 2.014 179.097 176.870 0.354 0.000 1.076 55 L CA 3.906 59.008 54.840 0.437 0.000 0.749 55 L CB -0.830 41.389 42.059 0.267 0.000 0.893 55 L HN -0.257 7.892 8.230 0.081 0.129 0.432 56 A N -2.208 120.689 122.820 0.129 0.000 1.877 56 A HA -0.362 3.980 4.320 0.036 0.000 0.216 56 A C 2.195 179.795 177.584 0.026 0.000 1.186 56 A CA 3.369 55.433 52.037 0.046 0.000 0.620 56 A CB -0.835 18.163 19.000 -0.002 0.000 0.822 56 A HN -0.471 7.722 8.150 0.073 0.000 0.443 57 E N -2.002 118.212 120.200 0.023 0.000 2.106 57 E HA -0.286 4.056 4.350 -0.014 0.000 0.192 57 E C 2.288 178.943 176.600 0.092 0.000 0.984 57 E CA 2.036 58.443 56.400 0.011 0.000 0.806 57 E CB -0.542 29.128 29.700 -0.050 0.000 0.750 57 E HN -0.748 7.609 8.360 -0.004 0.000 0.458 58 W N 1.423 122.728 121.300 0.008 0.000 2.335 58 W HA -0.404 4.305 4.660 0.082 0.000 0.311 58 W C 1.568 178.120 176.519 0.054 0.000 1.213 58 W CA 3.720 61.116 57.345 0.085 0.000 1.274 58 W CB -0.298 29.299 29.460 0.228 0.000 1.148 58 W HN 0.604 8.872 8.180 0.332 0.112 0.498 59 R N -2.541 117.724 120.500 -0.391 0.000 2.115 59 R HA -0.441 3.286 4.340 -1.022 0.000 0.230 59 R C 2.770 178.887 176.300 -0.305 0.000 1.111 59 R CA 3.889 59.628 56.100 -0.602 0.000 0.976 59 R CB -0.415 29.629 30.300 -0.426 0.000 0.870 59 R HN -0.403 7.821 8.270 -0.076 0.000 0.445 60 R N -1.045 119.361 120.500 -0.158 0.000 2.057 60 R HA -0.230 4.048 4.340 -0.104 0.000 0.229 60 R C 2.078 178.332 176.300 -0.076 0.000 1.136 60 R CA 2.712 58.754 56.100 -0.097 0.000 0.952 60 R CB -0.062 30.205 30.300 -0.056 0.000 0.848 60 R HN -0.538 7.553 8.270 -0.114 0.111 0.430 61 S N -1.289 114.384 115.700 -0.044 0.000 2.345 61 S HA -0.161 4.303 4.470 -0.009 0.000 0.220 61 S C 1.685 176.274 174.600 -0.017 0.000 1.031 61 S CA 2.724 60.920 58.200 -0.007 0.000 0.996 61 S CB 0.248 63.475 63.200 0.045 0.000 0.882 61 S HN -0.106 8.185 8.310 -0.030 0.000 0.445 62 E N -1.912 118.265 120.200 -0.039 0.000 2.371 62 E HA -0.058 4.302 4.350 0.016 0.000 0.194 62 E C 0.607 177.151 176.600 -0.093 0.000 1.012 62 E CA 0.160 56.542 56.400 -0.031 0.000 0.860 62 E CB 0.479 30.197 29.700 0.029 0.000 0.811 62 E HN -0.465 7.855 8.360 -0.067 0.000 0.502 63 G N 0.850 109.559 108.800 -0.152 0.000 2.502 63 G HA2 -0.340 3.610 3.960 -0.146 0.000 0.273 63 G HA3 -0.340 3.565 3.960 -0.092 0.000 0.273 63 G C -0.791 174.010 174.900 -0.165 0.000 1.021 63 G CA 0.617 45.633 45.100 -0.139 0.000 1.333 63 G HN -0.471 7.674 8.290 -0.179 0.037 0.508 64 L N 3.998 125.067 121.223 -0.256 0.000 2.325 64 L HA 0.415 4.661 4.340 -0.157 0.000 0.281 64 L C -1.707 175.050 176.870 -0.189 0.000 1.004 64 L CA -3.356 51.339 54.840 -0.242 0.000 0.823 64 L CB 1.963 43.778 42.059 -0.407 0.000 1.236 64 L HN -0.592 7.449 8.230 -0.315 0.000 0.415 65 P HA 0.197 4.567 4.420 -0.084 0.000 0.256 65 P C -0.706 176.552 177.300 -0.070 0.000 1.688 65 P CA -0.314 62.736 63.100 -0.082 0.000 1.162 65 P CB -1.392 30.275 31.700 -0.055 0.000 1.870 66 S N 2.493 118.143 115.700 -0.084 0.000 3.973 66 S HA -0.466 3.976 4.470 -0.046 0.000 0.627 66 S C 0.949 175.533 174.600 -0.026 0.000 2.126 66 S CA 2.116 60.288 58.200 -0.046 0.000 4.069 66 S CB -1.197 61.992 63.200 -0.017 0.000 0.220 66 S HN -0.011 8.209 8.310 -0.111 0.024 0.739 67 E N 2.716 122.925 120.200 0.014 0.000 2.121 67 E HA 0.050 4.447 4.350 0.078 0.000 0.194 67 E C 0.331 176.937 176.600 0.010 0.000 0.940 67 E CA 0.900 57.322 56.400 0.037 0.000 0.884 67 E CB 0.524 30.246 29.700 0.038 0.000 0.874 67 E HN 0.294 8.661 8.360 0.012 0.000 0.471 68 C N -0.291 119.009 119.300 -0.001 0.000 2.553 68 C HA 0.183 4.638 4.460 -0.008 0.000 0.345 68 C C -0.292 174.692 174.990 -0.010 0.000 1.369 68 C CA -1.421 57.593 59.018 -0.007 0.000 2.447 68 C CB 1.254 28.990 27.740 -0.007 0.000 2.358 68 C HN -0.285 7.946 8.230 0.002 0.000 0.676 69 R N 0.919 121.413 120.500 -0.010 0.000 2.351 69 R HA -0.126 4.205 4.340 -0.014 0.000 0.321 69 R C -1.334 174.959 176.300 -0.012 0.000 1.182 69 R CA 0.385 56.479 56.100 -0.011 0.000 1.011 69 R CB -1.139 29.156 30.300 -0.009 0.000 1.048 69 R HN 0.240 8.505 8.270 -0.009 0.000 0.490 70 S N 6.665 122.356 115.700 -0.016 0.000 2.571 70 S HA 0.212 4.674 4.470 -0.012 0.000 0.284 70 S C -1.178 173.411 174.600 -0.018 0.000 1.128 70 S CA -1.214 56.977 58.200 -0.015 0.000 0.970 70 S CB 3.102 66.294 63.200 -0.014 0.000 1.039 70 S HN -0.174 8.124 8.310 -0.020 0.000 0.485 71 V N 2.086 121.990 119.914 -0.016 0.000 2.387 71 V HA 0.140 4.248 4.120 -0.019 0.000 0.260 71 V C -0.151 175.932 176.094 -0.017 0.000 1.054 71 V CA -0.771 61.519 62.300 -0.017 0.000 0.967 71 V CB -0.474 31.341 31.823 -0.013 0.000 1.036 71 V HN 0.023 8.205 8.190 -0.013 0.000 0.481 72 T N 8.047 122.589 114.554 -0.021 0.000 2.743 72 T HA 0.005 4.344 4.350 -0.018 0.000 0.290 72 T C -0.520 174.169 174.700 -0.018 0.000 0.908 72 T CA 0.201 62.289 62.100 -0.020 0.000 1.092 72 T CB -0.033 68.820 68.868 -0.026 0.000 0.882 72 T HN 0.139 8.365 8.240 -0.024 0.000 0.531 73 D N 0.000 120.391 120.400 -0.015 0.000 6.856 73 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 73 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 73 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 73 D HN 0.000 8.362 8.370 -0.014 0.000 0.683