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 1weo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKP LKNLDGQFCE ICGDQIGLTV EGDLFVACNE CGFPACRPCY DATA SEQUENCE EYERREGTQN CPQCKTRYKR LRGSPRVEGD EDEEDIDSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 1.001 116.696 115.700 -0.009 0.000 2.638 2 S HA 0.698 5.163 4.470 -0.008 0.000 0.274 2 S C 0.086 174.680 174.600 -0.011 0.000 1.157 2 S CA -0.700 57.494 58.200 -0.010 0.000 0.826 2 S CB 2.901 66.094 63.200 -0.012 0.000 1.139 2 S HN 0.302 8.606 8.310 -0.009 0.000 0.474 3 S N -0.428 115.265 115.700 -0.011 0.000 2.931 3 S HA 0.285 4.748 4.470 -0.012 0.000 0.251 3 S C 0.342 174.932 174.600 -0.016 0.000 1.078 3 S CA 0.777 58.969 58.200 -0.012 0.000 0.835 3 S CB 0.608 63.803 63.200 -0.009 0.000 0.798 3 S HN 0.779 9.083 8.310 -0.011 0.000 0.495 4 G N 1.898 110.688 108.800 -0.017 0.000 3.620 4 G HA2 -0.097 3.846 3.960 -0.029 0.000 0.112 4 G HA3 -0.097 3.849 3.960 -0.023 0.000 0.112 4 G C -1.269 173.621 174.900 -0.016 0.000 2.274 4 G CA 0.198 45.285 45.100 -0.022 0.000 1.052 4 G HN -0.095 8.187 8.290 -0.013 0.000 0.298 5 S N 1.279 116.973 115.700 -0.010 0.000 2.607 5 S HA 0.277 4.745 4.470 -0.003 0.000 0.303 5 S C -0.313 174.286 174.600 -0.001 0.000 1.086 5 S CA -0.859 57.339 58.200 -0.003 0.000 0.995 5 S CB 1.400 64.601 63.200 0.001 0.000 1.084 5 S HN -0.163 8.141 8.310 -0.009 0.000 0.507 6 S N 3.074 118.775 115.700 0.001 0.000 2.592 6 S HA 0.101 4.571 4.470 0.000 0.000 0.271 6 S C 0.123 174.724 174.600 0.002 0.000 1.326 6 S CA 0.539 58.739 58.200 0.001 0.000 1.024 6 S CB 0.472 63.673 63.200 0.002 0.000 0.921 6 S HN 0.172 8.483 8.310 0.003 0.000 0.527 7 G N 2.338 111.139 108.800 0.002 0.000 2.828 7 G HA2 -0.200 3.761 3.960 0.002 0.000 0.463 7 G HA3 -0.200 3.762 3.960 0.003 0.000 0.463 7 G C -1.920 172.981 174.900 0.002 0.000 1.394 7 G CA -0.954 44.147 45.100 0.002 0.000 0.862 7 G HN 0.097 8.387 8.290 0.001 0.000 0.540 8 P HA -0.009 4.412 4.420 0.002 0.000 0.196 8 P C -0.375 176.927 177.300 0.003 0.000 1.105 8 P CA 0.430 63.531 63.100 0.002 0.000 0.866 8 P CB 0.509 32.210 31.700 0.003 0.000 0.706 9 K N 0.344 120.746 120.400 0.004 0.000 2.511 9 K HA -0.012 4.312 4.320 0.005 0.000 0.280 9 K C -0.909 175.695 176.600 0.007 0.000 1.008 9 K CA -0.633 55.658 56.287 0.006 0.000 1.050 9 K CB -0.693 31.811 32.500 0.006 0.000 0.889 9 K HN 0.056 8.309 8.250 0.004 0.000 0.484 10 P HA -0.034 4.390 4.420 0.007 0.000 0.272 10 P C -1.270 176.039 177.300 0.014 0.000 1.223 10 P CA -0.463 62.643 63.100 0.009 0.000 0.784 10 P CB 0.655 32.360 31.700 0.008 0.000 0.923 11 L N 0.465 121.698 121.223 0.018 0.000 2.344 11 L HA 0.197 4.549 4.340 0.021 0.000 0.272 11 L C 0.122 177.013 176.870 0.035 0.000 1.035 11 L CA -0.744 54.110 54.840 0.024 0.000 0.807 11 L CB 1.652 43.725 42.059 0.023 0.000 1.237 11 L HN -0.094 8.146 8.230 0.016 0.000 0.442 12 K N 3.079 123.502 120.400 0.038 0.000 2.362 12 K HA -0.223 4.127 4.320 0.049 0.000 0.261 12 K C -1.276 175.374 176.600 0.083 0.000 1.195 12 K CA 1.139 57.457 56.287 0.052 0.000 1.233 12 K CB -0.535 31.990 32.500 0.043 0.000 0.795 12 K HN 0.255 8.524 8.250 0.031 0.000 0.498 13 N N 1.875 120.635 118.700 0.101 0.000 3.348 13 N HA -0.117 4.782 4.740 0.266 0.000 0.233 13 N C -1.349 174.241 175.510 0.132 0.000 1.440 13 N CA -0.183 52.960 53.050 0.155 0.000 0.887 13 N CB 1.041 39.580 38.487 0.087 0.000 1.410 13 N HN -0.274 8.154 8.380 0.081 0.000 0.502 14 L N -0.941 120.355 121.223 0.122 0.000 3.737 14 L HA -0.220 4.066 4.340 -0.091 0.000 0.418 14 L C -0.460 176.492 176.870 0.136 0.000 1.216 14 L CA 1.031 55.892 54.840 0.034 0.000 0.915 14 L CB -1.503 40.537 42.059 -0.033 0.000 1.834 14 L HN 0.448 8.748 8.230 0.116 0.000 0.943 15 D N -1.378 119.171 120.400 0.249 0.000 2.137 15 D HA -0.191 4.514 4.640 0.109 0.000 0.202 15 D C 1.296 177.689 176.300 0.155 0.000 0.970 15 D CA 0.773 54.870 54.000 0.160 0.000 0.837 15 D CB 0.480 41.354 40.800 0.124 0.000 0.981 15 D HN 0.005 8.610 8.370 0.414 0.014 0.475 16 G N -1.945 107.004 108.800 0.250 0.000 3.006 16 G HA2 -0.254 3.826 3.960 0.201 0.000 0.195 16 G HA3 -0.254 3.778 3.960 0.120 0.000 0.195 16 G C 0.532 175.526 174.900 0.156 0.000 1.034 16 G CA -0.284 44.930 45.100 0.190 0.000 0.807 16 G HN -0.517 8.031 8.290 0.430 0.000 0.469 17 Q N -0.182 119.648 119.800 0.049 0.000 2.290 17 Q HA -0.279 4.034 4.340 -0.044 0.000 0.211 17 Q C 1.242 177.174 176.000 -0.112 0.000 0.991 17 Q CA 1.378 57.126 55.803 -0.091 0.000 0.893 17 Q CB 0.154 28.758 28.738 -0.223 0.000 0.913 17 Q HN 0.094 8.784 8.270 0.052 -0.388 0.428 18 F N -2.339 117.608 119.950 -0.006 0.000 2.571 18 F HA -0.257 4.264 4.527 -0.009 0.000 0.390 18 F C 0.579 176.358 175.800 -0.035 0.000 1.043 18 F CA 0.567 58.559 58.000 -0.013 0.000 1.164 18 F CB -1.024 37.971 39.000 -0.009 0.000 1.049 18 F HN -0.665 7.721 8.300 0.207 0.038 0.552 19 C N 6.773 126.123 119.300 0.083 0.000 2.674 19 C HA -0.406 4.058 4.460 -0.082 -0.053 0.405 19 C C 1.043 176.028 174.990 -0.008 0.000 1.285 19 C CA 0.772 59.784 59.018 -0.010 0.000 1.845 19 C CB 1.390 29.126 27.740 -0.006 0.000 2.689 19 C HN 0.145 8.487 8.230 0.063 -0.074 0.643 20 E N 5.184 125.313 120.200 -0.119 0.000 2.244 20 E HA 0.008 4.371 4.350 0.022 0.000 0.196 20 E C 1.386 178.001 176.600 0.025 0.000 0.939 20 E CA 0.997 57.376 56.400 -0.035 0.000 0.884 20 E CB 0.682 30.367 29.700 -0.025 0.000 0.850 20 E HN 0.464 8.654 8.360 -0.283 0.000 0.481 21 I N -1.020 119.550 120.570 0.001 0.000 2.053 21 I HA -0.430 3.854 4.170 0.190 0.000 0.236 21 I C 1.964 178.124 176.117 0.071 0.000 1.038 21 I CA 2.775 64.139 61.300 0.106 0.000 1.304 21 I CB 0.217 38.293 38.000 0.128 0.000 1.023 21 I HN -0.252 7.865 8.210 -0.155 0.000 0.395 22 C N -3.782 115.543 119.300 0.041 0.000 2.520 22 C HA 0.116 4.593 4.460 0.029 0.000 0.291 22 C C 1.204 176.212 174.990 0.030 0.000 1.364 22 C CA -0.042 58.993 59.018 0.029 0.000 1.781 22 C CB 1.431 29.180 27.740 0.015 0.000 2.171 22 C HN -0.068 8.180 8.230 0.030 0.000 0.516 23 G N 1.252 110.075 108.800 0.037 0.000 3.033 23 G HA2 -0.237 3.916 3.960 0.060 0.000 0.196 23 G HA3 -0.237 3.747 3.960 0.041 0.000 0.196 23 G C -1.329 173.628 174.900 0.096 0.000 1.078 23 G CA -0.295 44.838 45.100 0.056 0.000 0.805 23 G HN -0.282 8.027 8.290 0.032 0.000 0.472 24 D N 1.537 121.978 120.400 0.068 0.000 2.694 24 D HA -0.313 4.381 4.640 0.091 0.000 0.223 24 D C -0.972 175.398 176.300 0.116 0.000 1.158 24 D CA 1.882 55.928 54.000 0.077 0.000 0.859 24 D CB 0.511 41.326 40.800 0.024 0.000 1.210 24 D HN -0.496 7.899 8.370 0.042 0.000 0.506 25 Q N 0.455 120.332 119.800 0.129 0.000 2.307 25 Q HA -0.103 4.245 4.340 0.015 0.000 0.261 25 Q C -0.122 175.808 176.000 -0.116 0.000 1.051 25 Q CA 0.068 55.866 55.803 -0.008 0.000 0.911 25 Q CB 0.464 29.156 28.738 -0.076 0.000 1.227 25 Q HN 0.170 8.515 8.270 0.125 0.000 0.418 26 I N 7.131 127.623 120.570 -0.130 0.000 2.996 26 I HA -0.309 3.827 4.170 -0.055 0.000 0.285 26 I C 0.186 176.244 176.117 -0.098 0.000 1.173 26 I CA 0.482 61.738 61.300 -0.072 0.000 1.396 26 I CB -1.186 36.818 38.000 0.006 0.000 1.470 26 I HN 0.345 8.473 8.210 -0.136 0.000 0.586 27 G N 7.167 115.907 108.800 -0.101 0.000 2.313 27 G HA2 -0.054 3.847 3.960 -0.099 0.000 0.283 27 G HA3 -0.054 3.849 3.960 -0.095 0.000 0.283 27 G C -1.583 173.290 174.900 -0.046 0.000 1.476 27 G CA -0.453 44.593 45.100 -0.090 0.000 1.054 27 G HN -0.318 7.905 8.290 -0.113 0.000 0.550 28 L N -2.020 119.179 121.223 -0.040 0.000 2.334 28 L HA 0.253 4.616 4.340 0.037 0.000 0.270 28 L C 0.833 177.711 176.870 0.015 0.000 1.018 28 L CA -1.423 53.419 54.840 0.004 0.000 0.811 28 L CB 2.622 44.675 42.059 -0.010 0.000 1.271 28 L HN -0.274 7.922 8.230 -0.057 0.000 0.443 29 T N -0.475 114.127 114.554 0.080 0.000 2.652 29 T HA -0.134 4.293 4.350 0.128 0.000 0.319 29 T C 1.817 176.533 174.700 0.026 0.000 1.029 29 T CA 0.131 62.293 62.100 0.103 0.000 0.990 29 T CB 0.654 69.605 68.868 0.138 0.000 1.098 29 T HN 0.437 8.728 8.240 0.086 0.000 0.520 30 V N -1.512 118.416 119.914 0.023 0.000 2.594 30 V HA -0.318 3.793 4.120 -0.015 0.000 0.253 30 V C 0.484 176.579 176.094 0.002 0.000 1.069 30 V CA 2.435 64.735 62.300 0.001 0.000 1.082 30 V CB -0.178 31.646 31.823 0.002 0.000 0.680 30 V HN 0.288 8.508 8.190 0.050 0.000 0.469 31 E N -1.607 118.598 120.200 0.009 0.000 2.057 31 E HA -0.074 4.276 4.350 0.000 0.000 0.190 31 E C 0.892 177.493 176.600 0.001 0.000 0.969 31 E CA 0.765 57.168 56.400 0.004 0.000 0.812 31 E CB 1.331 31.033 29.700 0.004 0.000 0.777 31 E HN -0.420 7.919 8.360 0.020 0.033 0.455 32 G N -2.406 106.398 108.800 0.006 0.000 3.609 32 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.219 32 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.219 32 G C -0.665 174.237 174.900 0.004 0.000 0.951 32 G CA -0.221 44.880 45.100 0.001 0.000 0.867 32 G HN -0.373 7.925 8.290 0.014 0.000 0.478 33 D N 0.239 120.643 120.400 0.006 0.000 2.378 33 D HA -0.003 4.635 4.640 -0.004 0.000 0.238 33 D C -0.387 175.923 176.300 0.016 0.000 1.180 33 D CA 0.715 54.717 54.000 0.003 0.000 0.895 33 D CB 0.725 41.521 40.800 -0.006 0.000 1.192 33 D HN -0.517 7.857 8.370 0.006 0.000 0.438 34 L N 0.398 121.623 121.223 0.003 0.000 2.499 34 L HA -0.199 4.156 4.340 0.024 0.000 0.273 34 L C -0.761 176.131 176.870 0.036 0.000 1.195 34 L CA 0.991 55.839 54.840 0.014 0.000 0.882 34 L CB 0.091 42.141 42.059 -0.015 0.000 1.133 34 L HN 0.006 8.231 8.230 -0.009 0.000 0.483 35 F N 9.209 129.116 119.950 -0.072 0.000 2.439 35 F HA 0.004 4.482 4.527 -0.082 0.000 0.356 35 F C -1.344 174.414 175.800 -0.070 0.000 1.161 35 F CA -0.255 57.699 58.000 -0.078 0.000 1.151 35 F CB -0.024 38.927 39.000 -0.082 0.000 1.222 35 F HN -0.429 7.982 8.300 0.185 0.000 0.558 36 V N 9.839 129.488 119.914 -0.443 0.000 2.259 36 V HA 0.176 4.195 4.120 -0.168 0.000 0.267 36 V C -1.615 174.208 176.094 -0.452 0.000 1.051 36 V CA -2.241 59.873 62.300 -0.310 0.000 0.830 36 V CB 0.629 32.359 31.823 -0.155 0.000 1.080 36 V HN -0.171 7.741 8.190 -0.464 0.000 0.467 37 A N 7.272 129.830 122.820 -0.437 0.000 1.882 37 A HA -0.436 3.488 4.320 -0.660 0.000 0.220 37 A C -1.064 176.576 177.584 0.093 0.000 1.253 37 A CA 3.014 54.933 52.037 -0.197 0.000 0.664 37 A CB -0.098 19.076 19.000 0.289 0.000 0.838 37 A HN 0.158 8.135 8.150 -0.289 0.000 0.460 38 C N -3.643 115.775 119.300 0.196 0.000 2.379 38 C HA 0.147 4.754 4.460 0.245 0.000 0.323 38 C C -0.897 174.156 174.990 0.105 0.000 1.262 38 C CA -0.063 59.090 59.018 0.225 0.000 1.581 38 C CB 0.409 28.339 27.740 0.317 0.000 2.221 38 C HN -0.381 7.951 8.230 0.170 0.000 0.497 39 N N 6.057 124.795 118.700 0.063 0.000 2.510 39 N HA -0.062 4.694 4.740 0.027 0.000 0.186 39 N C 0.839 176.369 175.510 0.034 0.000 1.051 39 N CA 1.837 54.904 53.050 0.029 0.000 0.877 39 N CB 0.591 39.077 38.487 -0.001 0.000 1.183 39 N HN 0.379 8.803 8.380 0.073 0.000 0.443 40 E N -0.445 119.774 120.200 0.033 0.000 2.048 40 E HA -0.259 4.098 4.350 0.011 0.000 0.202 40 E C 1.184 177.797 176.600 0.023 0.000 1.021 40 E CA 2.355 58.766 56.400 0.017 0.000 0.825 40 E CB 0.053 29.753 29.700 0.000 0.000 0.756 40 E HN 0.105 8.489 8.360 0.040 0.000 0.454 41 C N -4.997 114.326 119.300 0.039 0.000 2.513 41 C HA 0.365 4.842 4.460 0.029 0.000 0.292 41 C C 0.291 175.330 174.990 0.081 0.000 1.359 41 C CA 0.271 59.317 59.018 0.047 0.000 1.778 41 C CB 1.546 29.307 27.740 0.035 0.000 2.180 41 C HN -0.030 8.229 8.230 0.049 0.000 0.509 42 G N 1.205 110.074 108.800 0.115 0.000 2.226 42 G HA2 -0.313 3.832 3.960 0.092 0.000 0.176 42 G HA3 -0.313 3.703 3.960 0.094 0.000 0.176 42 G C -0.953 174.065 174.900 0.197 0.000 1.042 42 G CA -0.362 44.810 45.100 0.120 0.000 0.732 42 G HN -0.546 7.818 8.290 0.124 0.000 0.494 43 F N 2.809 122.796 119.950 0.062 0.000 2.444 43 F HA 0.251 4.821 4.527 0.073 0.000 0.360 43 F C -1.855 174.008 175.800 0.105 0.000 1.106 43 F CA -4.365 53.685 58.000 0.083 0.000 1.170 43 F CB 1.013 40.071 39.000 0.096 0.000 1.113 43 F HN -0.624 7.873 8.300 0.328 0.000 0.521 44 P HA 0.028 4.380 4.420 -0.113 0.000 0.267 44 P C -2.337 174.694 177.300 -0.448 0.000 1.328 44 P CA -0.336 62.601 63.100 -0.271 0.000 0.990 44 P CB -0.506 31.107 31.700 -0.146 0.000 1.168 45 A N 4.538 127.241 122.820 -0.194 0.000 2.357 45 A HA 0.489 4.722 4.320 -0.143 0.000 0.295 45 A C -0.608 177.106 177.584 0.217 0.000 1.121 45 A CA -2.215 49.794 52.037 -0.046 0.000 0.742 45 A CB 2.207 21.250 19.000 0.072 0.000 1.181 45 A HN -0.303 7.810 8.150 -0.061 0.000 0.454 46 C N 3.912 123.293 119.300 0.134 0.000 2.877 46 C HA -0.072 4.466 4.460 0.131 0.000 0.302 46 C C 1.571 176.585 174.990 0.040 0.000 1.416 46 C CA -0.668 58.398 59.018 0.080 0.000 2.113 46 C CB 0.690 28.407 27.740 -0.037 0.000 2.271 46 C HN 0.090 8.350 8.230 0.050 0.000 0.729 47 R N 0.271 120.451 120.500 -0.532 0.000 2.062 47 R HA -0.210 3.619 4.340 -0.852 0.000 0.231 47 R C -0.622 175.609 176.300 -0.115 0.000 1.136 47 R CA 4.973 60.662 56.100 -0.684 0.000 0.948 47 R CB -1.658 28.129 30.300 -0.854 0.000 0.845 47 R HN 0.416 8.351 8.270 -0.559 0.000 0.430 48 P HA 0.041 4.469 4.420 0.014 0.000 0.251 48 P C -0.894 176.449 177.300 0.072 0.000 1.251 48 P CA 1.288 64.385 63.100 -0.005 0.000 0.763 48 P CB -0.981 30.694 31.700 -0.042 0.000 1.067 49 C N -3.678 115.701 119.300 0.132 0.000 2.937 49 C HA 0.009 4.589 4.460 0.201 0.000 0.426 49 C C 0.914 176.068 174.990 0.274 0.000 1.321 49 C CA 1.300 60.440 59.018 0.202 0.000 2.082 49 C CB 0.841 28.674 27.740 0.157 0.000 2.834 49 C HN -0.585 7.481 8.230 0.124 0.238 0.593 50 Y N 2.080 122.471 120.300 0.151 0.000 2.176 50 Y HA -0.361 4.211 4.550 0.037 0.000 0.291 50 Y C 1.124 176.996 175.900 -0.047 0.000 1.122 50 Y CA 2.937 61.071 58.100 0.056 0.000 1.128 50 Y CB 0.327 38.861 38.460 0.123 0.000 1.005 50 Y HN -0.469 8.049 8.280 0.396 0.000 0.509 51 E N -1.019 119.394 120.200 0.356 0.000 2.035 51 E HA -0.523 3.973 4.350 0.244 0.000 0.204 51 E C 2.114 178.742 176.600 0.047 0.000 1.025 51 E CA 3.145 59.666 56.400 0.201 0.000 0.835 51 E CB -0.435 29.370 29.700 0.176 0.000 0.764 51 E HN -0.696 7.919 8.360 0.424 0.000 0.457 52 Y N -0.297 120.004 120.300 0.003 0.000 2.030 52 Y HA -0.536 4.011 4.550 -0.005 0.000 0.272 52 Y C 1.733 177.605 175.900 -0.046 0.000 1.185 52 Y CA 2.839 60.932 58.100 -0.012 0.000 1.120 52 Y CB -0.336 38.129 38.460 0.008 0.000 0.955 52 Y HN -0.142 8.293 8.280 0.257 0.000 0.495 53 E N -2.109 117.775 120.200 -0.526 0.000 2.236 53 E HA -0.491 3.332 4.350 -0.878 0.000 0.205 53 E C 1.856 178.185 176.600 -0.452 0.000 1.028 53 E CA 3.260 59.305 56.400 -0.592 0.000 0.827 53 E CB -0.440 29.084 29.700 -0.294 0.000 0.735 53 E HN -0.324 7.985 8.360 -0.085 0.000 0.470 54 R N -3.953 116.317 120.500 -0.384 0.000 2.175 54 R HA -0.022 4.205 4.340 -0.188 0.000 0.202 54 R C 1.707 177.917 176.300 -0.151 0.000 1.018 54 R CA 1.807 57.764 56.100 -0.239 0.000 1.029 54 R CB 0.312 30.472 30.300 -0.233 0.000 0.959 54 R HN -0.011 7.865 8.270 -0.374 0.169 0.480 55 R N -1.630 118.793 120.500 -0.129 0.000 2.064 55 R HA -0.236 4.092 4.340 -0.020 0.000 0.228 55 R C 1.353 177.622 176.300 -0.051 0.000 1.144 55 R CA 2.684 58.761 56.100 -0.039 0.000 0.932 55 R CB 0.008 30.337 30.300 0.048 0.000 0.833 55 R HN -0.106 7.859 8.270 -0.148 0.216 0.429 56 E N -4.614 115.530 120.200 -0.094 0.000 2.413 56 E HA 0.130 4.475 4.350 -0.009 0.000 0.203 56 E C 0.517 176.991 176.600 -0.209 0.000 0.957 56 E CA -0.088 56.285 56.400 -0.045 0.000 0.950 56 E CB 2.315 32.141 29.700 0.211 0.000 0.957 56 E HN -0.344 7.921 8.360 -0.157 0.000 0.497 57 G N 0.325 108.788 108.800 -0.562 0.000 2.467 57 G HA2 -0.142 3.587 3.960 -0.386 0.000 0.243 57 G HA3 -0.142 3.482 3.960 -0.636 -0.046 0.243 57 G C 0.034 174.808 174.900 -0.210 0.000 1.521 57 G CA 0.394 45.204 45.100 -0.482 0.000 1.055 57 G HN -0.162 7.670 8.290 -0.763 0.000 0.553 58 T N -4.023 110.443 114.554 -0.147 0.000 3.010 58 T HA -0.050 4.260 4.350 -0.067 0.000 0.257 58 T C 0.127 174.804 174.700 -0.039 0.000 1.020 58 T CA -0.043 62.012 62.100 -0.074 0.000 0.938 58 T CB 1.476 70.312 68.868 -0.052 0.000 1.049 58 T HN 0.059 8.202 8.240 -0.161 0.000 0.522 59 Q N -3.278 116.508 119.800 -0.023 0.000 2.493 59 Q HA -0.427 4.015 4.340 0.112 -0.035 0.278 59 Q C -2.618 173.492 176.000 0.183 0.000 1.198 59 Q CA 1.346 57.219 55.803 0.117 0.000 0.880 59 Q CB -1.807 26.970 28.738 0.064 0.000 1.260 59 Q HN 0.311 8.443 8.270 -0.089 0.084 0.470 60 N N -4.582 114.166 118.700 0.079 0.000 2.500 60 N HA 0.208 4.677 4.740 -0.451 0.000 0.291 60 N C -1.025 174.377 175.510 -0.180 0.000 1.092 60 N CA -1.278 51.658 53.050 -0.191 0.000 0.890 60 N CB 2.720 41.127 38.487 -0.133 0.000 1.466 60 N HN -0.736 7.706 8.380 0.102 0.000 0.507 61 C N 4.999 124.026 119.300 -0.456 0.000 2.298 61 C HA -0.070 4.458 4.460 0.114 0.000 0.395 61 C C 0.239 175.114 174.990 -0.192 0.000 1.526 61 C CA -0.495 58.413 59.018 -0.184 0.000 1.458 61 C CB 0.079 27.684 27.740 -0.225 0.000 2.506 61 C HN 0.309 7.982 8.230 -0.929 0.000 0.604 62 P HA -0.103 4.223 4.420 -0.156 0.000 0.239 62 P C -1.008 176.031 177.300 -0.436 0.000 1.184 62 P CA 1.500 64.451 63.100 -0.247 0.000 0.760 62 P CB -0.444 31.173 31.700 -0.138 0.000 0.884 63 Q N -2.252 117.201 119.800 -0.577 0.000 2.532 63 Q HA -0.005 4.078 4.340 -0.429 0.000 0.247 63 Q C 0.473 176.320 176.000 -0.255 0.000 0.872 63 Q CA 1.065 56.559 55.803 -0.515 0.000 0.963 63 Q CB 1.730 30.005 28.738 -0.773 0.000 1.159 63 Q HN -0.093 7.750 8.270 -0.514 0.118 0.598 64 C N -6.403 112.767 119.300 -0.215 0.000 3.449 64 C HA 0.467 4.856 4.460 -0.118 0.000 0.404 64 C C -0.514 174.385 174.990 -0.152 0.000 1.383 64 C CA -0.901 58.032 59.018 -0.142 0.000 1.936 64 C CB 2.980 30.660 27.740 -0.101 0.000 2.738 64 C HN -0.588 7.491 8.230 -0.252 0.000 0.663 65 K N -0.095 120.188 120.400 -0.195 0.000 3.150 65 K HA -0.364 3.794 4.320 -0.235 0.021 0.267 65 K C -0.889 175.587 176.600 -0.208 0.000 1.028 65 K CA 1.174 57.342 56.287 -0.199 0.000 0.753 65 K CB -3.299 29.118 32.500 -0.139 0.000 1.288 65 K HN 0.408 8.415 8.250 -0.221 0.110 0.473 66 T N -0.483 113.909 114.554 -0.270 0.000 2.944 66 T HA 0.158 4.411 4.350 -0.161 0.000 0.284 66 T C -0.932 173.583 174.700 -0.309 0.000 1.010 66 T CA -1.599 60.366 62.100 -0.226 0.000 1.025 66 T CB 2.254 71.026 68.868 -0.160 0.000 1.079 66 T HN -0.832 7.215 8.240 -0.322 0.000 0.516 67 R N 3.339 123.735 120.500 -0.174 0.000 2.538 67 R HA -0.178 4.093 4.340 -0.115 0.000 0.282 67 R C -0.773 175.472 176.300 -0.090 0.000 1.009 67 R CA 1.129 57.160 56.100 -0.114 0.000 1.063 67 R CB -0.173 30.106 30.300 -0.036 0.000 0.945 67 R HN 0.236 8.433 8.270 -0.121 0.000 0.414 68 Y N 4.595 124.912 120.300 0.029 0.000 2.356 68 Y HA -0.076 4.553 4.550 0.131 0.000 0.341 68 Y C 0.285 176.254 175.900 0.114 0.000 1.343 68 Y CA -0.217 57.940 58.100 0.094 0.000 1.570 68 Y CB 1.163 39.651 38.460 0.047 0.000 1.558 68 Y HN 0.176 8.502 8.280 0.076 0.000 0.557 69 K N -1.659 118.997 120.400 0.426 0.000 2.542 69 K HA 0.360 4.782 4.320 0.170 0.000 0.259 69 K C -1.107 175.597 176.600 0.174 0.000 0.932 69 K CA -1.726 54.691 56.287 0.217 0.000 0.820 69 K CB 2.859 35.438 32.500 0.132 0.000 1.345 69 K HN 0.657 9.297 8.250 0.650 0.000 0.432 70 R N 4.682 125.247 120.500 0.109 0.000 2.513 70 R HA -0.241 4.162 4.340 0.106 0.000 0.333 70 R C -0.522 175.786 176.300 0.014 0.000 0.925 70 R CA 1.244 57.388 56.100 0.074 0.000 1.072 70 R CB -0.912 29.419 30.300 0.052 0.000 0.914 70 R HN 0.286 8.614 8.270 0.097 0.000 0.408 71 L N 5.499 126.705 121.223 -0.028 0.000 2.567 71 L HA 0.160 4.423 4.340 -0.129 0.000 0.238 71 L C 2.009 178.866 176.870 -0.021 0.000 1.168 71 L CA -0.702 54.073 54.840 -0.109 0.000 0.817 71 L CB 0.666 42.551 42.059 -0.291 0.000 1.409 71 L HN 0.157 8.402 8.230 0.026 0.000 0.502 72 R N 0.113 120.615 120.500 0.004 0.000 2.070 72 R HA -0.219 4.128 4.340 0.013 0.000 0.232 72 R C 0.498 176.817 176.300 0.032 0.000 1.138 72 R CA 2.185 58.301 56.100 0.027 0.000 0.936 72 R CB 0.032 30.361 30.300 0.048 0.000 0.839 72 R HN 0.293 8.563 8.270 -0.001 0.000 0.429 73 G N -3.515 105.315 108.800 0.049 0.000 3.591 73 G HA2 0.126 4.098 3.960 0.019 0.000 0.282 73 G HA3 0.126 4.090 3.960 0.006 0.000 0.282 73 G C -1.131 173.800 174.900 0.051 0.000 1.238 73 G CA -0.824 44.294 45.100 0.029 0.000 0.993 73 G HN -0.123 8.220 8.290 0.088 0.000 0.542 74 S N 1.154 116.891 115.700 0.062 0.000 2.745 74 S HA 0.429 4.957 4.470 0.098 0.000 0.283 74 S C -2.156 172.488 174.600 0.073 0.000 1.170 74 S CA -3.374 54.883 58.200 0.096 0.000 1.119 74 S CB 1.592 64.894 63.200 0.169 0.000 1.035 74 S HN -0.739 7.506 8.310 0.047 0.093 0.483 75 P HA 0.176 4.619 4.420 0.038 0.000 0.271 75 P C -0.678 176.649 177.300 0.046 0.000 1.216 75 P CA -0.449 62.676 63.100 0.043 0.000 0.776 75 P CB 0.952 32.672 31.700 0.033 0.000 0.881 76 R N 1.867 122.391 120.500 0.040 0.000 2.705 76 R HA -0.239 4.131 4.340 0.050 0.000 0.264 76 R C -1.142 175.177 176.300 0.031 0.000 0.988 76 R CA 1.410 57.534 56.100 0.040 0.000 1.103 76 R CB 0.135 30.455 30.300 0.032 0.000 0.950 76 R HN 0.173 8.465 8.270 0.036 0.000 0.427 77 V N -0.186 119.745 119.914 0.028 0.000 3.156 77 V HA 0.265 4.393 4.120 0.015 0.000 0.311 77 V C -1.591 174.512 176.094 0.015 0.000 1.208 77 V CA -2.954 59.356 62.300 0.016 0.000 1.063 77 V CB 3.208 35.033 31.823 0.003 0.000 1.098 77 V HN -0.167 8.044 8.190 0.036 0.000 0.452 78 E N 2.617 122.822 120.200 0.008 0.000 1.856 78 E HA -0.025 4.331 4.350 0.010 0.000 0.263 78 E C 0.076 176.679 176.600 0.005 0.000 1.137 78 E CA 0.035 56.439 56.400 0.007 0.000 1.007 78 E CB -1.174 28.528 29.700 0.004 0.000 1.117 78 E HN 0.481 8.843 8.360 0.003 0.000 0.438 79 G N 3.193 112.000 108.800 0.012 0.000 2.334 79 G HA2 -0.089 3.877 3.960 0.010 0.000 0.222 79 G HA3 -0.089 4.082 3.960 0.007 -0.207 0.222 79 G C -1.453 173.463 174.900 0.027 0.000 1.077 79 G CA -0.366 44.741 45.100 0.013 0.000 0.861 79 G HN -0.344 7.929 8.290 0.016 0.027 0.508 80 D N 0.477 120.898 120.400 0.035 0.000 2.162 80 D HA -0.084 4.603 4.640 0.078 0.000 0.205 80 D C -1.352 174.975 176.300 0.045 0.000 0.964 80 D CA 1.706 55.739 54.000 0.056 0.000 0.847 80 D CB 1.052 41.887 40.800 0.058 0.000 0.988 80 D HN -0.084 8.303 8.370 0.028 0.000 0.480 81 E N -2.316 117.902 120.200 0.029 0.000 2.321 81 E HA 0.109 4.470 4.350 0.018 0.000 0.281 81 E C -1.936 174.671 176.600 0.012 0.000 0.910 81 E CA -0.801 55.611 56.400 0.020 0.000 0.770 81 E CB 2.136 31.850 29.700 0.022 0.000 1.225 81 E HN -0.150 8.225 8.360 0.026 0.000 0.417 82 D N 3.487 123.891 120.400 0.006 0.000 2.467 82 D HA 0.397 5.040 4.640 0.004 0.000 0.245 82 D C -0.690 175.610 176.300 0.001 0.000 1.038 82 D CA -0.523 53.478 54.000 0.002 0.000 1.038 82 D CB 1.411 42.211 40.800 -0.001 0.000 1.278 82 D HN 0.071 8.443 8.370 0.004 0.000 0.564 83 E N -1.686 118.514 120.200 0.000 0.000 2.214 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.274 83 E C -0.759 175.840 176.600 -0.003 0.000 0.977 83 E CA -0.713 55.687 56.400 -0.001 0.000 0.827 83 E CB 0.978 30.678 29.700 0.000 0.000 1.130 83 E HN 0.127 8.487 8.360 0.000 0.000 0.394 84 E N 2.313 122.511 120.200 -0.003 0.000 2.653 84 E HA -0.275 4.072 4.350 -0.006 0.000 0.264 84 E C -1.083 175.515 176.600 -0.004 0.000 0.949 84 E CA 0.990 57.388 56.400 -0.004 0.000 0.953 84 E CB 0.424 30.122 29.700 -0.004 0.000 0.925 84 E HN 0.123 8.482 8.360 -0.002 0.000 0.475 85 D N 3.670 124.067 120.400 -0.005 0.000 2.559 85 D HA 0.176 4.814 4.640 -0.004 0.000 0.250 85 D C -0.140 176.156 176.300 -0.006 0.000 1.135 85 D CA -0.549 53.448 54.000 -0.005 0.000 0.955 85 D CB 2.912 43.708 40.800 -0.006 0.000 1.442 85 D HN -0.072 8.294 8.370 -0.007 0.000 0.471 86 I N -3.683 116.884 120.570 -0.005 0.000 3.780 86 I HA 0.099 4.266 4.170 -0.006 0.000 0.312 86 I C -1.750 174.363 176.117 -0.006 0.000 1.377 86 I CA -0.431 60.866 61.300 -0.005 0.000 1.224 86 I CB -0.347 37.650 38.000 -0.005 0.000 1.110 86 I HN -0.183 8.024 8.210 -0.005 0.000 0.418 87 D N 0.562 120.958 120.400 -0.007 0.000 2.467 87 D HA 0.161 4.797 4.640 -0.008 0.000 0.220 87 D C -0.399 175.895 176.300 -0.010 0.000 1.103 87 D CA -0.983 53.012 54.000 -0.008 0.000 0.886 87 D CB -1.239 39.556 40.800 -0.009 0.000 1.025 87 D HN -0.312 7.930 8.370 -0.007 0.124 0.514 88 S N 2.053 117.747 115.700 -0.009 0.000 2.648 88 S HA 0.250 4.713 4.470 -0.012 0.000 0.305 88 S C 0.215 174.808 174.600 -0.011 0.000 1.094 88 S CA -0.538 57.656 58.200 -0.010 0.000 0.983 88 S CB 1.666 64.860 63.200 -0.009 0.000 1.101 88 S HN -0.112 8.193 8.310 -0.008 0.000 0.514 89 G N 0.516 109.310 108.800 -0.012 0.000 2.607 89 G HA2 -0.121 3.832 3.960 -0.011 0.000 0.613 89 G HA3 -0.121 3.832 3.960 -0.011 0.000 0.613 89 G C -2.783 172.109 174.900 -0.014 0.000 1.099 89 G CA -0.706 44.387 45.100 -0.012 0.000 1.280 89 G HN 0.269 8.551 8.290 -0.012 0.000 0.573 90 P HA 0.215 4.623 4.420 -0.020 0.000 0.264 90 P C -0.777 176.512 177.300 -0.017 0.000 1.537 90 P CA -0.600 62.489 63.100 -0.018 0.000 1.189 90 P CB -0.084 31.605 31.700 -0.019 0.000 1.687 91 S N 5.183 120.873 115.700 -0.017 0.000 2.365 91 S HA -0.206 4.256 4.470 -0.014 0.000 0.221 91 S C 0.042 174.632 174.600 -0.017 0.000 1.037 91 S CA 1.990 60.180 58.200 -0.016 0.000 1.060 91 S CB 0.189 63.380 63.200 -0.015 0.000 0.974 91 S HN 0.058 8.358 8.310 -0.017 0.000 0.427 92 S N 0.629 116.316 115.700 -0.021 0.000 2.519 92 S HA 0.051 4.509 4.470 -0.020 0.000 0.309 92 S C 0.842 175.425 174.600 -0.028 0.000 1.100 92 S CA -0.047 58.139 58.200 -0.023 0.000 1.059 92 S CB 0.254 63.440 63.200 -0.024 0.000 1.008 92 S HN -0.346 7.951 8.310 -0.022 0.000 0.478 93 G N 0.000 108.784 108.800 -0.027 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 93 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 93 G HN 0.000 8.276 8.290 -0.024 0.000 0.925