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 1veg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNPH MWWLQDADPE NNSRQASPSQ ESINQLVYMG FDTVVAEAAL DATA SEQUENCE RVFGGNVQLA AQTLAHHGGS LPPDLQFSGP 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N -0.079 115.622 115.700 0.002 0.000 2.536 2 S HA 0.137 4.608 4.470 0.002 0.000 0.271 2 S C -1.111 173.492 174.600 0.006 0.000 1.134 2 S CA -0.526 57.675 58.200 0.003 0.000 0.897 2 S CB 1.352 64.554 63.200 0.002 0.000 1.094 2 S HN 0.047 8.359 8.310 0.004 0.000 0.473 3 S N 3.180 118.884 115.700 0.006 0.000 2.599 3 S HA -0.131 4.344 4.470 0.008 0.000 0.303 3 S C -0.031 174.574 174.600 0.009 0.000 1.267 3 S CA 0.262 58.466 58.200 0.007 0.000 1.055 3 S CB 0.516 63.719 63.200 0.006 0.000 0.790 3 S HN -0.009 8.304 8.310 0.005 0.000 0.500 4 G N 1.044 109.850 108.800 0.010 0.000 2.805 4 G HA2 0.127 4.093 3.960 0.011 0.000 0.283 4 G HA3 0.127 4.096 3.960 0.015 0.000 0.283 4 G C -1.359 173.547 174.900 0.011 0.000 1.508 4 G CA -0.008 45.099 45.100 0.012 0.000 1.042 4 G HN 0.064 8.361 8.290 0.011 0.000 0.543 5 S N 2.374 118.079 115.700 0.009 0.000 2.465 5 S HA -0.026 4.448 4.470 0.005 0.000 0.186 5 S C -1.027 173.576 174.600 0.005 0.000 0.839 5 S CA 0.224 58.428 58.200 0.006 0.000 1.037 5 S CB 0.910 64.113 63.200 0.005 0.000 1.407 5 S HN 0.136 8.451 8.310 0.009 0.000 0.396 6 S N 1.283 116.985 115.700 0.004 0.000 2.994 6 S HA -0.160 4.311 4.470 0.002 0.000 0.848 6 S C -0.329 174.276 174.600 0.008 0.000 0.929 6 S CA 0.761 58.963 58.200 0.004 0.000 1.388 6 S CB 0.387 63.588 63.200 0.001 0.000 1.001 6 S HN 0.240 8.552 8.310 0.004 0.000 0.347 7 G N 3.690 112.497 108.800 0.012 0.000 3.958 7 G HA2 -0.080 3.888 3.960 0.014 0.000 0.127 7 G HA3 -0.080 3.887 3.960 0.013 0.000 0.127 7 G C -1.136 173.775 174.900 0.018 0.000 1.260 7 G CA -0.005 45.103 45.100 0.014 0.000 1.105 7 G HN 0.217 8.514 8.290 0.013 0.000 0.431 8 N N 3.115 121.826 118.700 0.019 0.000 2.529 8 N HA 0.293 5.045 4.740 0.020 0.000 0.278 8 N C -2.300 173.229 175.510 0.032 0.000 1.146 8 N CA -1.032 52.031 53.050 0.021 0.000 0.980 8 N CB 0.457 38.954 38.487 0.016 0.000 1.124 8 N HN -0.005 8.385 8.380 0.017 0.000 0.458 9 P HA 0.073 4.546 4.420 0.089 0.000 0.280 9 P C -0.490 176.838 177.300 0.047 0.000 1.244 9 P CA -0.196 62.942 63.100 0.063 0.000 0.784 9 P CB 0.723 32.456 31.700 0.055 0.000 0.913 10 H N 4.197 123.205 119.070 -0.103 0.000 2.390 10 H HA -0.291 4.229 4.556 -0.060 0.000 0.298 10 H C -0.031 175.263 175.328 -0.057 0.000 1.106 10 H CA 1.192 57.173 56.048 -0.111 0.000 1.297 10 H CB -0.085 29.546 29.762 -0.220 0.000 1.375 10 H HN -0.009 8.456 8.280 0.309 0.000 0.509 11 M N -2.801 116.367 119.600 -0.720 0.000 7.319 11 M HA -0.421 3.821 4.480 -0.397 0.000 0.170 11 M C -0.875 175.239 176.300 -0.311 0.000 0.480 11 M CA 0.823 55.865 55.300 -0.430 0.000 1.311 11 M CB -0.380 32.156 32.600 -0.106 0.000 0.421 11 M HN -0.166 7.700 8.290 -0.694 0.008 0.196 12 W N -2.462 118.705 121.300 -0.223 0.000 6.228 12 W HA -0.323 4.331 4.660 -0.009 0.000 0.430 12 W C -0.835 175.647 176.519 -0.061 0.000 1.759 12 W CA 0.722 58.015 57.345 -0.087 0.000 1.013 12 W CB -1.246 28.176 29.460 -0.064 0.000 2.940 12 W HN 0.200 8.470 8.180 0.150 0.000 1.326 13 W N 0.428 121.665 121.300 -0.105 0.000 2.381 13 W HA -0.219 4.481 4.660 0.066 0.000 0.323 13 W C 0.157 176.566 176.519 -0.184 0.000 1.194 13 W CA 2.271 59.585 57.345 -0.051 0.000 1.296 13 W CB 0.413 29.894 29.460 0.035 0.000 1.175 13 W HN -0.172 8.179 8.180 0.284 0.000 0.465 14 L N -5.651 115.599 121.223 0.046 0.000 2.833 14 L HA 0.107 4.284 4.340 -0.271 0.000 0.241 14 L C -1.507 175.195 176.870 -0.280 0.000 1.584 14 L CA -0.982 53.764 54.840 -0.156 0.000 1.637 14 L CB -0.046 41.994 42.059 -0.030 0.000 1.875 14 L HN -0.842 7.459 8.230 0.118 0.000 0.540 15 Q N -2.117 117.584 119.800 -0.166 0.000 3.001 15 Q HA -0.314 3.991 4.340 -0.058 0.000 0.029 15 Q C -1.819 174.110 176.000 -0.117 0.000 1.641 15 Q CA 0.939 56.688 55.803 -0.091 0.000 0.227 15 Q CB 0.192 28.929 28.738 -0.002 0.000 2.254 15 Q HN 0.067 8.265 8.270 -0.121 0.000 0.318 16 D N -3.812 116.608 120.400 0.033 0.000 4.288 16 D HA -0.246 4.476 4.640 0.137 0.000 0.234 16 D C -0.977 175.368 176.300 0.076 0.000 1.054 16 D CA 0.606 54.700 54.000 0.157 0.000 1.227 16 D CB -0.285 40.791 40.800 0.460 0.000 0.788 16 D HN -0.024 8.370 8.370 0.041 0.000 0.393 17 A N 2.144 124.999 122.820 0.058 0.000 1.832 17 A HA -0.194 4.089 4.320 -0.062 0.000 0.214 17 A C -0.092 177.569 177.584 0.128 0.000 1.204 17 A CA 1.523 53.575 52.037 0.025 0.000 0.606 17 A CB 0.388 19.398 19.000 0.017 0.000 0.849 17 A HN 0.098 8.285 8.150 0.062 0.000 0.445 18 D N -1.714 118.772 120.400 0.143 0.000 2.440 18 D HA 0.334 5.102 4.640 0.213 0.000 0.252 18 D C -1.045 175.345 176.300 0.151 0.000 1.180 18 D CA -1.493 52.601 54.000 0.157 0.000 0.894 18 D CB 0.660 41.515 40.800 0.091 0.000 1.111 18 D HN -0.095 8.341 8.370 0.110 0.000 0.544 19 P HA 0.047 4.530 4.420 0.106 0.000 0.215 19 P C -0.823 176.499 177.300 0.037 0.000 1.160 19 P CA 0.478 63.639 63.100 0.101 0.000 0.869 19 P CB 0.798 32.520 31.700 0.036 0.000 0.782 20 E N -2.142 118.070 120.200 0.020 0.000 2.738 20 E HA 0.161 4.519 4.350 0.014 0.000 0.347 20 E C -1.921 174.686 176.600 0.011 0.000 1.077 20 E CA 0.291 56.693 56.400 0.004 0.000 0.755 20 E CB 0.057 29.742 29.700 -0.025 0.000 1.576 20 E HN -0.167 8.210 8.360 0.027 0.000 0.379 21 N N 3.149 121.865 118.700 0.027 0.000 2.626 21 N HA 0.158 4.912 4.740 0.023 0.000 0.249 21 N C -1.230 174.293 175.510 0.021 0.000 1.021 21 N CA 0.113 53.180 53.050 0.029 0.000 0.886 21 N CB 0.119 38.634 38.487 0.046 0.000 1.149 21 N HN 0.074 8.473 8.380 0.032 0.000 0.517 22 N N 2.552 121.261 118.700 0.014 0.000 2.312 22 N HA 0.231 4.979 4.740 0.013 0.000 0.296 22 N C -0.683 174.833 175.510 0.011 0.000 1.193 22 N CA -0.509 52.547 53.050 0.011 0.000 0.773 22 N CB 1.997 40.488 38.487 0.007 0.000 1.435 22 N HN 0.133 8.519 8.380 0.010 0.000 0.484 23 S N 1.780 117.486 115.700 0.010 0.000 3.900 23 S HA 0.124 4.601 4.470 0.012 0.000 0.248 23 S C -0.989 173.616 174.600 0.008 0.000 1.310 23 S CA 0.651 58.857 58.200 0.010 0.000 0.915 23 S CB -0.469 62.737 63.200 0.010 0.000 1.588 23 S HN 0.128 8.444 8.310 0.010 0.000 0.472 24 R N 1.853 122.358 120.500 0.008 0.000 2.584 24 R HA 0.172 4.515 4.340 0.006 0.000 0.276 24 R C -1.344 174.959 176.300 0.006 0.000 1.046 24 R CA -0.968 55.135 56.100 0.006 0.000 0.906 24 R CB 3.257 33.559 30.300 0.003 0.000 1.215 24 R HN -0.420 7.825 8.270 0.008 0.030 0.449 25 Q N 3.799 123.603 119.800 0.006 0.000 2.339 25 Q HA -0.210 4.137 4.340 0.011 0.000 0.308 25 Q C -0.812 175.189 176.000 0.002 0.000 1.097 25 Q CA 0.939 56.746 55.803 0.007 0.000 1.007 25 Q CB -0.311 28.431 28.738 0.005 0.000 1.051 25 Q HN 0.213 8.486 8.270 0.006 0.000 0.381 26 A N 3.979 126.801 122.820 0.003 0.000 2.544 26 A HA 0.043 4.360 4.320 -0.005 0.000 0.291 26 A C -1.378 176.206 177.584 -0.000 0.000 1.055 26 A CA -0.671 51.364 52.037 -0.003 0.000 0.651 26 A CB 0.987 19.982 19.000 -0.007 0.000 1.296 26 A HN -0.017 8.138 8.150 0.008 0.000 0.431 27 S N 0.842 116.538 115.700 -0.007 0.000 2.553 27 S HA -0.020 4.451 4.470 0.001 0.000 0.271 27 S C -0.682 173.920 174.600 0.003 0.000 1.362 27 S CA -0.604 57.593 58.200 -0.004 0.000 1.010 27 S CB 0.239 63.430 63.200 -0.015 0.000 0.865 27 S HN 0.041 8.343 8.310 -0.013 0.000 0.543 28 P HA 0.092 4.528 4.420 0.025 0.000 0.275 28 P C -1.667 175.645 177.300 0.019 0.000 1.266 28 P CA -0.550 62.564 63.100 0.023 0.000 0.793 28 P CB 0.771 32.492 31.700 0.036 0.000 1.074 29 S N -0.182 115.540 115.700 0.035 0.000 2.501 29 S HA 0.151 4.636 4.470 0.026 0.000 0.301 29 S C 0.589 175.236 174.600 0.079 0.000 1.096 29 S CA -0.808 57.422 58.200 0.050 0.000 1.063 29 S CB 2.326 65.566 63.200 0.066 0.000 1.042 29 S HN 0.148 8.483 8.310 0.041 0.000 0.494 30 Q N 5.622 125.488 119.800 0.110 0.000 2.065 30 Q HA -0.511 3.891 4.340 0.105 0.000 0.213 30 Q C 1.621 177.693 176.000 0.120 0.000 1.012 30 Q CA 4.348 60.235 55.803 0.139 0.000 0.876 30 Q CB -0.646 28.238 28.738 0.243 0.000 0.954 30 Q HN 0.798 9.129 8.270 0.102 0.000 0.413 31 E N -1.685 118.592 120.200 0.128 0.000 2.048 31 E HA -0.363 4.016 4.350 0.048 0.000 0.202 31 E C 2.023 178.647 176.600 0.040 0.000 1.021 31 E CA 3.449 59.888 56.400 0.065 0.000 0.825 31 E CB -1.289 28.443 29.700 0.053 0.000 0.756 31 E HN 0.491 8.960 8.360 0.182 0.000 0.454 32 S N 0.050 115.779 115.700 0.049 0.000 2.392 32 S HA -0.297 4.188 4.470 0.024 0.000 0.232 32 S C 2.225 176.860 174.600 0.058 0.000 1.041 32 S CA 3.040 61.265 58.200 0.041 0.000 1.026 32 S CB -0.544 62.681 63.200 0.042 0.000 0.845 32 S HN 0.031 8.378 8.310 0.062 0.000 0.465 33 I N 1.132 121.745 120.570 0.072 0.000 2.333 33 I HA -0.483 3.744 4.170 0.095 0.000 0.246 33 I C 1.104 177.288 176.117 0.111 0.000 1.106 33 I CA 3.933 65.287 61.300 0.090 0.000 1.411 33 I CB -0.061 37.989 38.000 0.083 0.000 1.082 33 I HN 0.022 8.150 8.210 0.073 0.126 0.420 34 N N 1.382 120.141 118.700 0.098 0.000 2.120 34 N HA -0.330 4.506 4.740 0.159 0.000 0.188 34 N C 2.471 178.056 175.510 0.124 0.000 1.024 34 N CA 3.689 56.815 53.050 0.125 0.000 0.852 34 N CB 0.010 38.550 38.487 0.088 0.000 1.003 34 N HN 0.441 8.668 8.380 0.085 0.204 0.424 35 Q N -1.487 118.312 119.800 -0.001 0.000 2.226 35 Q HA -0.233 3.908 4.340 -0.332 0.000 0.204 35 Q C 2.529 178.591 176.000 0.102 0.000 0.975 35 Q CA 2.318 58.073 55.803 -0.080 0.000 0.866 35 Q CB -0.518 28.168 28.738 -0.086 0.000 0.915 35 Q HN 0.870 9.009 8.270 -0.001 0.131 0.440 36 L N -1.159 120.163 121.223 0.165 0.000 2.049 36 L HA -0.299 4.233 4.340 0.320 0.000 0.203 36 L C 1.920 178.979 176.870 0.315 0.000 1.074 36 L CA 2.767 57.779 54.840 0.286 0.000 0.749 36 L CB -0.248 41.960 42.059 0.248 0.000 0.907 36 L HN -0.846 7.311 8.230 0.134 0.153 0.439 37 V N -0.631 119.431 119.914 0.246 0.000 2.370 37 V HA -0.403 4.064 4.120 0.150 -0.257 0.252 37 V C 3.408 179.560 176.094 0.098 0.000 1.068 37 V CA 2.936 65.336 62.300 0.166 0.000 1.061 37 V CB -0.993 30.919 31.823 0.148 0.000 0.656 37 V HN -0.031 8.291 8.190 0.221 0.000 0.455 38 Y N -1.346 118.942 120.300 -0.020 0.000 2.081 38 Y HA -0.381 4.135 4.550 -0.056 0.000 0.280 38 Y C 1.971 177.792 175.900 -0.131 0.000 1.163 38 Y CA 3.090 61.157 58.100 -0.054 0.000 1.135 38 Y CB -0.422 38.028 38.460 -0.017 0.000 0.970 38 Y HN -0.488 8.074 8.280 0.480 0.006 0.498 39 M N -3.593 116.020 119.600 0.022 0.000 2.195 39 M HA -0.232 4.196 4.480 -0.087 0.000 0.260 39 M C 0.372 176.296 176.300 -0.626 0.000 1.066 39 M CA 1.931 57.101 55.300 -0.216 0.000 1.089 39 M CB 0.800 33.367 32.600 -0.056 0.000 1.377 39 M HN -0.557 7.744 8.290 0.148 0.078 0.411 40 G N -2.891 105.458 108.800 -0.751 0.000 2.678 40 G HA2 -0.196 3.594 3.960 -0.355 0.000 0.175 40 G HA3 -0.196 3.388 3.960 -0.627 0.000 0.175 40 G C -2.009 172.385 174.900 -0.843 0.000 1.078 40 G CA -0.600 44.087 45.100 -0.688 0.000 0.864 40 G HN -0.713 7.161 8.290 -0.487 0.124 0.521 41 F N -1.353 118.623 119.950 0.043 0.000 2.653 41 F HA 0.257 4.807 4.527 0.039 0.000 0.327 41 F C -1.027 174.797 175.800 0.040 0.000 1.195 41 F CA -2.222 55.804 58.000 0.043 0.000 0.993 41 F CB 2.197 41.228 39.000 0.053 0.000 1.259 41 F HN -0.906 7.323 8.300 -0.118 0.000 0.478 42 D N 6.034 126.547 120.400 0.188 0.000 2.648 42 D HA -0.201 4.488 4.640 0.082 0.000 0.229 42 D C 1.103 177.476 176.300 0.122 0.000 1.119 42 D CA 1.876 55.945 54.000 0.114 0.000 0.850 42 D CB 0.475 41.326 40.800 0.085 0.000 1.169 42 D HN 0.327 8.809 8.370 0.187 0.000 0.489 43 T N 5.843 120.454 114.554 0.095 0.000 2.594 43 T HA -0.524 3.893 4.350 0.111 0.000 0.266 43 T C 1.510 176.257 174.700 0.079 0.000 1.070 43 T CA 4.629 66.783 62.100 0.091 0.000 1.166 43 T CB 0.170 69.079 68.868 0.068 0.000 0.862 43 T HN 0.273 8.559 8.240 0.076 0.000 0.436 44 V N 0.253 120.203 119.914 0.061 0.000 2.278 44 V HA -0.390 3.753 4.120 0.039 0.000 0.251 44 V C 1.938 178.062 176.094 0.050 0.000 1.062 44 V CA 3.959 66.287 62.300 0.046 0.000 1.038 44 V CB -0.642 31.202 31.823 0.035 0.000 0.646 44 V HN -0.052 8.172 8.190 0.055 0.000 0.447 45 V N -0.173 119.781 119.914 0.066 0.000 2.407 45 V HA -0.538 3.605 4.120 0.037 0.000 0.248 45 V C 1.686 177.818 176.094 0.063 0.000 1.055 45 V CA 4.003 66.340 62.300 0.062 0.000 1.049 45 V CB -0.625 31.252 31.823 0.090 0.000 0.662 45 V HN -0.093 8.065 8.190 0.078 0.079 0.455 46 A N 0.610 123.489 122.820 0.098 0.000 1.858 46 A HA -0.424 3.943 4.320 0.078 0.000 0.216 46 A C 1.762 179.391 177.584 0.074 0.000 1.190 46 A CA 3.742 55.838 52.037 0.099 0.000 0.617 46 A CB -0.887 18.197 19.000 0.140 0.000 0.827 46 A HN 0.437 8.449 8.150 0.120 0.210 0.443 47 E N -1.511 118.728 120.200 0.065 0.000 2.077 47 E HA -0.392 3.990 4.350 0.052 0.000 0.193 47 E C 2.605 179.228 176.600 0.039 0.000 0.989 47 E CA 2.986 59.416 56.400 0.049 0.000 0.800 47 E CB -0.062 29.662 29.700 0.039 0.000 0.746 47 E HN 0.569 8.854 8.360 0.067 0.115 0.452 48 A N -0.891 121.948 122.820 0.032 0.000 1.930 48 A HA -0.187 4.134 4.320 0.002 0.000 0.217 48 A C 1.930 179.525 177.584 0.019 0.000 1.175 48 A CA 2.718 54.762 52.037 0.012 0.000 0.627 48 A CB -0.829 18.172 19.000 0.001 0.000 0.815 48 A HN 0.616 8.601 8.150 0.037 0.188 0.443 49 A N -0.196 122.661 122.820 0.062 0.000 1.835 49 A HA -0.305 4.099 4.320 0.140 0.000 0.215 49 A C 1.928 179.665 177.584 0.256 0.000 1.199 49 A CA 2.898 55.036 52.037 0.168 0.000 0.615 49 A CB -0.865 18.221 19.000 0.142 0.000 0.838 49 A HN 0.414 8.387 8.150 0.056 0.211 0.444 50 L N -2.778 118.548 121.223 0.172 0.000 2.064 50 L HA -0.452 4.006 4.340 0.196 0.000 0.216 50 L C 2.638 179.581 176.870 0.120 0.000 1.077 50 L CA 3.245 58.176 54.840 0.152 0.000 0.766 50 L CB -0.355 41.753 42.059 0.083 0.000 0.890 50 L HN -0.004 8.295 8.230 0.116 0.000 0.435 51 R N -3.417 117.118 120.500 0.060 0.000 2.081 51 R HA -0.313 4.037 4.340 0.017 0.000 0.235 51 R C 2.729 179.005 176.300 -0.039 0.000 1.131 51 R CA 2.758 58.864 56.100 0.010 0.000 0.960 51 R CB -0.120 30.174 30.300 -0.009 0.000 0.856 51 R HN -0.616 7.605 8.270 0.054 0.082 0.436 52 V N -0.082 119.769 119.914 -0.105 0.000 2.233 52 V HA -0.346 3.619 4.120 -0.260 0.000 0.247 52 V C 1.770 177.642 176.094 -0.370 0.000 1.050 52 V CA 3.557 65.655 62.300 -0.337 0.000 1.010 52 V CB -0.206 31.254 31.823 -0.605 0.000 0.637 52 V HN -0.032 8.019 8.190 -0.056 0.105 0.444 53 F N -1.941 117.991 119.950 -0.031 0.000 2.913 53 F HA -0.025 4.489 4.527 -0.022 0.000 0.293 53 F C 0.459 176.249 175.800 -0.017 0.000 1.223 53 F CA -0.556 57.429 58.000 -0.025 0.000 1.393 53 F CB -2.474 36.509 39.000 -0.029 0.000 1.102 53 F HN -0.044 8.328 8.300 0.121 0.000 0.524 54 G N 0.926 109.772 108.800 0.077 0.000 3.639 54 G HA2 -0.454 3.519 3.960 0.022 0.000 0.224 54 G HA3 -0.454 3.540 3.960 0.057 0.000 0.224 54 G C 0.059 174.997 174.900 0.064 0.000 1.339 54 G CA 1.026 46.158 45.100 0.054 0.000 0.933 54 G HN -0.226 7.964 8.290 0.002 0.101 0.568 55 G N 0.783 109.640 108.800 0.095 0.000 4.154 55 G HA2 -0.140 3.873 3.960 0.083 0.000 0.228 55 G HA3 -0.140 3.850 3.960 0.051 0.000 0.228 55 G C -2.135 172.801 174.900 0.061 0.000 2.157 55 G CA -0.127 45.017 45.100 0.074 0.000 1.088 55 G HN 0.221 8.512 8.290 0.129 0.076 0.506 56 N N 1.015 119.759 118.700 0.073 0.000 2.437 56 N HA 0.255 5.005 4.740 0.016 0.000 0.259 56 N C 0.109 175.597 175.510 -0.036 0.000 0.983 56 N CA -1.267 51.793 53.050 0.016 0.000 0.937 56 N CB 1.204 39.695 38.487 0.006 0.000 1.122 56 N HN -0.618 7.842 8.380 0.133 0.000 0.499 57 V N 6.826 126.725 119.914 -0.025 0.000 2.332 57 V HA -0.512 3.594 4.120 -0.024 0.000 0.248 57 V C 1.681 177.724 176.094 -0.085 0.000 1.055 57 V CA 3.990 66.270 62.300 -0.033 0.000 1.038 57 V CB 0.199 32.019 31.823 -0.005 0.000 0.651 57 V HN 0.730 8.916 8.190 -0.007 0.000 0.450 58 Q N -1.103 118.645 119.800 -0.086 0.000 1.965 58 Q HA -0.390 3.903 4.340 -0.079 0.000 0.200 58 Q C 1.978 177.842 176.000 -0.225 0.000 0.981 58 Q CA 4.009 59.748 55.803 -0.107 0.000 0.834 58 Q CB -0.262 28.437 28.738 -0.065 0.000 0.900 58 Q HN 0.174 8.408 8.270 -0.059 0.001 0.426 59 L N -1.359 119.710 121.223 -0.257 0.000 2.085 59 L HA -0.448 3.697 4.340 -0.324 0.000 0.218 59 L C 2.155 178.362 176.870 -1.104 0.000 1.080 59 L CA 2.991 57.552 54.840 -0.465 0.000 0.776 59 L CB -0.921 40.990 42.059 -0.245 0.000 0.891 59 L HN -0.042 8.093 8.230 -0.158 0.000 0.437 60 A N -1.989 120.235 122.820 -0.993 0.000 1.845 60 A HA -0.428 2.651 4.320 -2.068 0.000 0.215 60 A C 1.470 178.679 177.584 -0.625 0.000 1.195 60 A CA 2.993 54.423 52.037 -1.012 0.000 0.616 60 A CB -0.870 17.939 19.000 -0.319 0.000 0.832 60 A HN 0.171 7.997 8.150 -0.545 -0.002 0.443 61 A N -1.402 121.201 122.820 -0.361 0.000 1.873 61 A HA -0.442 3.704 4.320 -0.290 0.000 0.218 61 A C 2.174 179.661 177.584 -0.161 0.000 1.193 61 A CA 3.198 55.117 52.037 -0.196 0.000 0.629 61 A CB -1.188 17.808 19.000 -0.007 0.000 0.826 61 A HN 0.102 8.087 8.150 -0.275 0.000 0.447 62 Q N -2.661 117.036 119.800 -0.173 0.000 2.268 62 Q HA -0.398 3.930 4.340 -0.020 0.000 0.213 62 Q C 2.720 178.695 176.000 -0.043 0.000 0.995 62 Q CA 3.491 59.239 55.803 -0.092 0.000 0.901 62 Q CB 0.062 28.729 28.738 -0.119 0.000 0.921 62 Q HN 0.844 8.863 8.270 -0.207 0.127 0.421 63 T N 1.499 115.956 114.554 -0.163 0.000 2.988 63 T HA -0.089 4.304 4.350 0.072 0.000 0.240 63 T C 1.159 175.862 174.700 0.005 0.000 1.014 63 T CA 4.666 66.754 62.100 -0.020 0.000 1.155 63 T CB 0.586 69.486 68.868 0.054 0.000 0.872 63 T HN -0.298 7.567 8.240 -0.367 0.155 0.440 64 L N 1.431 122.517 121.223 -0.227 0.000 2.089 64 L HA -0.574 3.592 4.340 -0.290 0.000 0.213 64 L C 2.108 178.940 176.870 -0.063 0.000 1.079 64 L CA 3.707 58.258 54.840 -0.482 0.000 0.758 64 L CB -0.427 40.732 42.059 -1.500 0.000 0.891 64 L HN 0.756 8.644 8.230 -0.350 0.132 0.433 65 A N -2.220 120.664 122.820 0.106 0.000 1.832 65 A HA -0.318 4.293 4.320 0.484 0.000 0.214 65 A C 0.416 178.140 177.584 0.233 0.000 1.204 65 A CA 2.556 54.770 52.037 0.297 0.000 0.606 65 A CB -1.102 18.032 19.000 0.223 0.000 0.849 65 A HN 0.671 8.676 8.150 -0.007 0.141 0.445 66 H N -1.528 117.586 119.070 0.073 0.000 2.267 66 H HA -0.440 4.128 4.556 0.021 0.000 0.291 66 H C 2.510 177.856 175.328 0.030 0.000 1.094 66 H CA 2.707 58.776 56.048 0.035 0.000 1.227 66 H CB 0.079 29.850 29.762 0.015 0.000 1.351 66 H HN -0.498 7.920 8.280 0.231 0.000 0.483 67 H N -2.762 116.461 119.070 0.254 0.000 2.307 67 H HA -0.136 4.539 4.556 0.199 0.000 0.303 67 H C 0.614 176.035 175.328 0.154 0.000 1.073 67 H CA 2.086 58.233 56.048 0.164 0.000 1.338 67 H CB 1.834 31.638 29.762 0.070 0.000 1.389 67 H HN 0.321 8.712 8.280 0.372 0.112 0.503 68 G N -2.072 106.919 108.800 0.319 0.000 2.970 68 G HA2 -0.245 3.998 3.960 0.400 0.000 0.249 68 G HA3 -0.245 3.852 3.960 0.228 0.000 0.249 68 G C -0.479 174.608 174.900 0.313 0.000 1.113 68 G CA -0.271 45.017 45.100 0.313 0.000 1.119 68 G HN -0.173 8.173 8.290 0.311 0.130 0.552 69 G N 3.951 112.992 108.800 0.400 0.000 2.905 69 G HA2 -0.352 3.798 3.960 0.318 0.000 0.209 69 G HA3 -0.352 3.825 3.960 0.362 0.000 0.209 69 G C -0.765 174.229 174.900 0.158 0.000 0.658 69 G CA -0.157 45.137 45.100 0.323 0.000 0.826 69 G HN -0.063 8.501 8.290 0.457 0.000 0.359 70 S N 3.969 119.709 115.700 0.066 0.000 3.505 70 S HA -0.094 4.386 4.470 0.017 0.000 0.095 70 S C -0.570 173.965 174.600 -0.109 0.000 0.745 70 S CA 0.454 58.654 58.200 -0.001 0.000 1.451 70 S CB 0.700 63.917 63.200 0.029 0.000 0.818 70 S HN 0.200 8.529 8.310 0.032 0.000 0.657 71 L N -0.376 120.758 121.223 -0.148 0.000 0.587 71 L HA -0.156 4.106 4.340 -0.130 0.000 0.356 71 L C -2.918 173.696 176.870 -0.428 0.000 0.984 71 L CA 0.011 54.733 54.840 -0.196 0.000 1.223 71 L CB -0.034 41.957 42.059 -0.113 0.000 0.012 71 L HN -0.156 8.021 8.230 -0.089 0.000 0.092 72 P HA 0.347 4.398 4.420 -0.615 0.000 0.281 72 P C -1.645 175.520 177.300 -0.225 0.000 1.286 72 P CA -1.813 61.074 63.100 -0.356 0.000 0.772 72 P CB -0.106 31.508 31.700 -0.143 0.000 0.862 73 P HA 0.058 4.411 4.420 -0.112 0.000 0.236 73 P C -1.420 175.827 177.300 -0.090 0.000 1.177 73 P CA 0.601 63.632 63.100 -0.114 0.000 0.773 73 P CB 0.584 32.238 31.700 -0.077 0.000 0.878 74 D N -2.837 117.508 120.400 -0.092 0.000 2.891 74 D HA 0.115 4.691 4.640 -0.107 0.000 0.332 74 D C -0.525 175.707 176.300 -0.114 0.000 1.369 74 D CA -0.476 53.462 54.000 -0.104 0.000 0.827 74 D CB -0.531 40.209 40.800 -0.101 0.000 1.141 74 D HN -0.193 8.077 8.370 -0.089 0.045 0.464 75 L N -0.894 120.262 121.223 -0.112 0.000 2.202 75 L HA 0.036 4.319 4.340 -0.096 0.000 0.205 75 L C -0.408 176.404 176.870 -0.097 0.000 1.083 75 L CA 1.551 56.322 54.840 -0.114 0.000 0.790 75 L CB 1.286 43.250 42.059 -0.159 0.000 0.942 75 L HN -0.670 7.440 8.230 -0.116 0.051 0.452 76 Q N -1.232 118.520 119.800 -0.080 0.000 2.341 76 Q HA 0.035 4.374 4.340 -0.002 0.000 0.268 76 Q C -0.036 175.983 176.000 0.032 0.000 1.013 76 Q CA -1.263 54.528 55.803 -0.020 0.000 0.798 76 Q CB 1.254 29.974 28.738 -0.030 0.000 1.253 76 Q HN -0.694 7.524 8.270 -0.087 0.000 0.457 77 F N 6.394 126.320 119.950 -0.039 0.000 2.048 77 F HA -0.393 4.118 4.527 -0.026 0.000 0.296 77 F C 0.265 176.048 175.800 -0.029 0.000 1.109 77 F CA 2.430 60.412 58.000 -0.029 0.000 1.214 77 F CB 0.321 39.306 39.000 -0.025 0.000 0.963 77 F HN 0.578 9.007 8.300 0.215 0.000 0.491 78 S N -1.288 114.546 115.700 0.222 0.000 2.622 78 S HA 0.069 4.605 4.470 0.109 0.000 0.283 78 S C -1.232 173.396 174.600 0.046 0.000 1.197 78 S CA -0.568 57.697 58.200 0.108 0.000 1.146 78 S CB -0.440 62.802 63.200 0.069 0.000 1.007 78 S HN -0.361 8.073 8.310 0.207 0.000 0.478 79 G N 3.577 112.392 108.800 0.024 0.000 2.529 79 G HA2 0.170 4.127 3.960 -0.005 0.000 0.238 79 G HA3 0.170 4.122 3.960 -0.014 0.000 0.238 79 G C -3.476 171.415 174.900 -0.015 0.000 1.207 79 G CA 0.157 45.255 45.100 -0.004 0.000 0.928 79 G HN -0.255 8.051 8.290 0.026 0.000 0.495 80 P HA 0.217 4.621 4.420 -0.026 0.000 0.280 80 P C -1.646 175.629 177.300 -0.042 0.000 1.244 80 P CA -0.021 63.058 63.100 -0.035 0.000 0.784 80 P CB 0.557 32.232 31.700 -0.042 0.000 0.913 81 S N 0.848 116.527 115.700 -0.035 0.000 2.570 81 S HA 0.253 4.692 4.470 -0.053 0.000 0.286 81 S C 0.308 174.892 174.600 -0.027 0.000 1.143 81 S CA -0.031 58.146 58.200 -0.039 0.000 0.921 81 S CB 1.759 64.937 63.200 -0.037 0.000 1.108 81 S HN -0.201 8.093 8.310 -0.026 0.000 0.456 82 S N 5.130 120.813 115.700 -0.029 0.000 2.343 82 S HA -0.090 4.371 4.470 -0.015 0.000 0.219 82 S C 1.058 175.651 174.600 -0.011 0.000 1.033 82 S CA 1.435 59.624 58.200 -0.017 0.000 1.014 82 S CB 0.334 63.525 63.200 -0.014 0.000 0.915 82 S HN 0.441 8.728 8.310 -0.038 0.000 0.435 83 G N 0.000 108.793 108.800 -0.012 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 83 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 83 G HN 0.000 8.281 8.290 -0.016 0.000 0.925