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 1pu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDWLTFQKK HITNTRDVDc DNILSTNLFH cKDKNTFIYS RPEPVKAIcK DATA SEQUENCE GIIASKNVLT TSEFYLSDcN VTSRPcKYKL KKSTNKFcVT cENQAPVHFV DATA SEQUENCE GVGSc 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 4.490 4.480 0.016 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 1.777 121.607 119.800 0.050 0.000 2.835 2 Q HA 0.049 4.364 4.340 -0.042 0.000 0.235 2 Q C -1.890 174.163 176.000 0.088 0.000 1.313 2 Q CA -0.527 55.275 55.803 -0.002 0.000 1.053 2 Q CB -1.441 27.238 28.738 -0.098 0.000 1.443 2 Q HN 0.093 8.412 8.270 0.082 0.000 0.576 3 D N -2.763 117.709 120.400 0.120 0.000 2.781 3 D HA 0.096 4.874 4.640 0.230 0.000 0.295 3 D C -0.710 175.746 176.300 0.260 0.000 1.143 3 D CA -1.717 52.400 54.000 0.196 0.000 1.076 3 D CB 2.392 43.291 40.800 0.164 0.000 1.444 3 D HN -0.737 7.653 8.370 0.083 0.030 0.567 4 W N 0.976 122.307 121.300 0.051 0.000 2.325 4 W HA -0.214 4.619 4.660 0.009 -0.168 0.299 4 W C 1.492 178.082 176.519 0.118 0.000 1.215 4 W CA 2.046 59.417 57.345 0.044 0.000 1.244 4 W CB 0.590 30.035 29.460 -0.025 0.000 1.140 4 W HN 0.373 8.771 8.180 0.364 0.000 0.523 5 L N -3.008 118.237 121.223 0.036 0.000 2.017 5 L HA -0.358 3.853 4.340 -0.215 0.000 0.208 5 L C 2.341 179.136 176.870 -0.125 0.000 1.073 5 L CA 3.636 58.419 54.840 -0.096 0.000 0.745 5 L CB -1.536 40.522 42.059 -0.001 0.000 0.894 5 L HN 0.137 8.815 8.230 0.171 -0.346 0.432 6 T N 0.943 115.468 114.554 -0.050 0.000 2.904 6 T HA -0.312 3.959 4.350 -0.131 0.000 0.267 6 T C 2.243 176.892 174.700 -0.086 0.000 1.059 6 T CA 4.013 66.062 62.100 -0.085 0.000 1.137 6 T CB -0.343 68.485 68.868 -0.065 0.000 0.879 6 T HN -0.785 7.461 8.240 0.009 0.000 0.467 7 F N 3.454 123.312 119.950 -0.152 0.000 2.126 7 F HA -0.388 4.172 4.527 0.054 0.000 0.299 7 F C 1.290 176.946 175.800 -0.240 0.000 1.096 7 F CA 3.566 61.511 58.000 -0.091 0.000 1.255 7 F CB -0.067 38.932 39.000 -0.001 0.000 0.997 7 F HN 0.270 8.601 8.300 0.162 0.067 0.479 8 Q N -1.670 117.982 119.800 -0.245 0.000 1.948 8 Q HA -0.492 3.612 4.340 -0.393 0.000 0.205 8 Q C 2.320 178.189 176.000 -0.218 0.000 0.992 8 Q CA 3.648 59.216 55.803 -0.392 0.000 0.849 8 Q CB -0.056 28.335 28.738 -0.579 0.000 0.918 8 Q HN 0.187 8.160 8.270 -0.326 0.101 0.421 9 K N -2.422 117.859 120.400 -0.199 0.000 2.160 9 K HA -0.228 4.046 4.320 -0.076 0.000 0.206 9 K C 2.105 178.647 176.600 -0.097 0.000 1.047 9 K CA 2.669 58.878 56.287 -0.131 0.000 0.930 9 K CB -0.348 32.058 32.500 -0.158 0.000 0.720 9 K HN -0.733 7.385 8.250 -0.220 0.000 0.450 10 K N -6.058 114.183 120.400 -0.265 0.000 2.393 10 K HA 0.032 4.347 4.320 -0.008 0.000 0.193 10 K C -0.048 176.087 176.600 -0.776 0.000 1.026 10 K CA 1.110 57.160 56.287 -0.394 0.000 1.064 10 K CB 0.717 32.835 32.500 -0.637 0.000 0.833 10 K HN -0.607 7.423 8.250 -0.298 0.041 0.521 11 H N -5.610 113.233 119.070 -0.377 0.000 3.794 11 H HA 0.270 4.426 4.556 -0.666 0.000 0.258 11 H C -1.473 173.753 175.328 -0.169 0.000 1.120 11 H CA 0.124 55.862 56.048 -0.516 0.000 1.166 11 H CB 3.709 32.892 29.762 -0.965 0.000 1.517 11 H HN -0.305 7.639 8.280 -0.273 0.172 0.615 12 I N 1.386 121.975 120.570 0.031 0.000 2.306 12 I HA 0.434 4.664 4.170 0.100 0.000 0.288 12 I C -0.554 175.633 176.117 0.117 0.000 1.036 12 I CA -1.586 59.758 61.300 0.073 0.000 1.221 12 I CB -1.905 36.097 38.000 0.004 0.000 1.385 12 I HN 0.362 8.450 8.210 -0.032 0.103 0.472 13 T N 6.364 121.012 114.554 0.156 0.000 2.885 13 T HA 0.348 4.740 4.350 0.070 0.000 0.285 13 T C -0.784 173.998 174.700 0.137 0.000 1.019 13 T CA -2.495 59.673 62.100 0.113 0.000 1.010 13 T CB 2.328 71.218 68.868 0.036 0.000 1.022 13 T HN 0.263 8.612 8.240 0.182 0.000 0.466 14 N N 3.833 122.603 118.700 0.117 0.000 2.238 14 N HA 0.092 4.853 4.740 0.036 0.000 0.222 14 N C -0.908 174.795 175.510 0.321 0.000 1.133 14 N CA -0.478 52.651 53.050 0.132 0.000 0.854 14 N CB 0.454 38.978 38.487 0.062 0.000 1.041 14 N HN 0.329 8.752 8.380 0.073 0.000 0.510 15 T N -0.460 114.285 114.554 0.319 0.000 2.933 15 T HA 0.120 4.594 4.350 0.207 0.000 0.305 15 T C 0.109 174.796 174.700 -0.021 0.000 1.092 15 T CA -1.988 60.204 62.100 0.154 0.000 1.008 15 T CB 2.246 71.119 68.868 0.007 0.000 1.102 15 T HN -0.752 7.551 8.240 0.240 0.081 0.469 16 R N 4.939 125.213 120.500 -0.378 0.000 2.189 16 R HA -0.165 3.985 4.340 -0.318 0.000 0.223 16 R C -0.172 176.014 176.300 -0.190 0.000 1.092 16 R CA 1.528 57.400 56.100 -0.381 0.000 0.989 16 R CB 0.136 30.133 30.300 -0.506 0.000 0.876 16 R HN 0.337 8.323 8.270 -0.473 0.000 0.457 17 D N -0.856 119.443 120.400 -0.169 0.000 2.485 17 D HA 0.182 4.740 4.640 -0.137 0.000 0.256 17 D C -1.782 174.411 176.300 -0.178 0.000 1.141 17 D CA -0.989 52.923 54.000 -0.147 0.000 0.942 17 D CB 0.571 41.299 40.800 -0.119 0.000 1.003 17 D HN -0.715 7.508 8.370 -0.168 0.047 0.507 18 V N 3.769 123.530 119.914 -0.256 0.000 2.455 18 V HA -0.020 3.896 4.120 -0.339 0.000 0.273 18 V C -1.225 174.663 176.094 -0.345 0.000 1.045 18 V CA -0.201 61.856 62.300 -0.405 0.000 0.976 18 V CB 1.483 32.807 31.823 -0.831 0.000 0.993 18 V HN -0.501 7.546 8.190 -0.238 0.000 0.475 19 D N 9.429 129.665 120.400 -0.273 0.000 2.455 19 D HA -0.005 4.540 4.640 -0.158 0.000 0.234 19 D C 0.593 176.757 176.300 -0.227 0.000 1.224 19 D CA 0.098 53.982 54.000 -0.193 0.000 0.999 19 D CB -0.696 40.027 40.800 -0.128 0.000 1.072 19 D HN 0.240 8.457 8.370 -0.256 0.000 0.514 20 c N 4.708 123.160 118.600 -0.247 0.000 2.398 20 c HA -0.397 3.911 4.570 -0.438 0.000 0.276 20 c C 1.589 175.574 174.090 -0.175 0.000 1.222 20 c CA 2.451 58.593 56.329 -0.312 0.000 1.746 20 c CB -0.909 41.426 42.510 -0.291 0.000 2.039 20 c HN -0.079 7.998 8.230 -0.217 0.023 0.470 21 D N 0.646 121.031 120.400 -0.026 0.000 2.160 21 D HA -0.395 4.339 4.640 0.157 0.000 0.189 21 D C 1.993 178.304 176.300 0.020 0.000 1.003 21 D CA 4.673 58.704 54.000 0.052 0.000 0.846 21 D CB -0.187 40.627 40.800 0.025 0.000 0.949 21 D HN 0.200 8.543 8.370 -0.032 0.007 0.446 22 N N -1.135 117.551 118.700 -0.024 0.000 2.278 22 N HA 0.038 4.785 4.740 0.012 0.000 0.181 22 N C 2.659 178.165 175.510 -0.007 0.000 1.023 22 N CA 1.964 55.008 53.050 -0.010 0.000 0.862 22 N CB 0.526 39.001 38.487 -0.020 0.000 1.003 22 N HN -0.482 8.152 8.380 -0.049 -0.284 0.431 23 I N 1.589 122.124 120.570 -0.059 0.000 2.208 23 I HA -0.497 3.701 4.170 0.047 0.000 0.245 23 I C 1.107 177.241 176.117 0.028 0.000 1.097 23 I CA 4.161 65.443 61.300 -0.029 0.000 1.363 23 I CB 0.062 37.969 38.000 -0.154 0.000 1.051 23 I HN -0.085 8.063 8.210 -0.103 0.000 0.413 24 L N -4.682 116.443 121.223 -0.163 0.000 2.492 24 L HA -0.093 4.077 4.340 -0.283 0.000 0.223 24 L C 0.879 177.826 176.870 0.128 0.000 1.132 24 L CA 1.491 56.212 54.840 -0.198 0.000 0.850 24 L CB -0.646 41.050 42.059 -0.606 0.000 0.966 24 L HN 0.393 8.378 8.230 -0.206 0.121 0.454 25 S N -3.998 111.771 115.700 0.116 0.000 2.605 25 S HA 0.067 4.610 4.470 0.121 0.000 0.217 25 S C 0.677 175.355 174.600 0.129 0.000 0.958 25 S CA 0.090 58.360 58.200 0.117 0.000 0.919 25 S CB 0.430 63.676 63.200 0.078 0.000 0.780 25 S HN -0.531 7.654 8.310 0.070 0.167 0.507 26 T N 0.519 115.178 114.554 0.175 0.000 2.754 26 T HA 0.018 4.430 4.350 0.105 0.000 0.286 26 T C 0.309 175.099 174.700 0.150 0.000 0.997 26 T CA -1.315 60.870 62.100 0.142 0.000 0.982 26 T CB 1.264 70.209 68.868 0.129 0.000 1.027 26 T HN -0.882 7.416 8.240 0.224 0.076 0.529 27 N N 0.723 119.471 118.700 0.080 0.000 2.512 27 N HA -0.161 4.667 4.740 0.146 0.000 0.183 27 N C 1.058 176.535 175.510 -0.055 0.000 1.073 27 N CA 1.978 55.056 53.050 0.046 0.000 0.911 27 N CB -0.272 38.207 38.487 -0.014 0.000 0.964 27 N HN 0.410 8.820 8.380 0.049 0.000 0.447 28 L N -2.491 118.647 121.223 -0.142 0.000 2.217 28 L HA -0.171 3.957 4.340 -0.354 0.000 0.211 28 L C -0.122 176.368 176.870 -0.633 0.000 1.107 28 L CA 2.288 56.866 54.840 -0.436 0.000 0.783 28 L CB 0.300 41.993 42.059 -0.609 0.000 0.919 28 L HN -0.100 8.019 8.230 -0.070 0.070 0.442 29 F N -6.288 113.654 119.950 -0.013 0.000 2.640 29 F HA 0.027 4.515 4.527 -0.064 0.000 0.285 29 F C 0.257 176.116 175.800 0.098 0.000 1.031 29 F CA 0.632 58.622 58.000 -0.017 0.000 1.240 29 F CB 2.520 41.482 39.000 -0.063 0.000 1.011 29 F HN -0.805 7.509 8.300 0.067 0.026 0.656 30 H N -0.305 118.864 119.070 0.165 0.000 2.861 30 H HA -0.415 4.253 4.556 0.094 -0.055 0.289 30 H C -1.020 174.389 175.328 0.136 0.000 1.176 30 H CA 1.341 57.454 56.048 0.107 0.000 1.146 30 H CB -1.719 28.073 29.762 0.051 0.000 1.330 30 H HN 0.365 8.741 8.280 0.323 0.097 0.379 31 c N -2.047 116.660 118.600 0.178 0.000 3.268 31 c HA -0.330 4.481 4.570 0.402 0.000 0.277 31 c C 0.081 174.279 174.090 0.179 0.000 1.259 31 c CA 0.762 57.226 56.329 0.225 0.000 2.353 31 c CB -2.840 39.738 42.510 0.113 0.000 1.482 31 c HN 0.095 8.449 8.230 0.250 0.026 0.513 32 K N 1.403 121.932 120.400 0.215 0.000 2.140 32 K HA 0.009 4.399 4.320 0.117 0.000 0.237 32 K C 0.392 177.100 176.600 0.180 0.000 1.045 32 K CA -0.532 55.849 56.287 0.157 0.000 0.896 32 K CB 0.674 33.252 32.500 0.130 0.000 1.122 32 K HN -0.960 7.432 8.250 0.236 0.000 0.503 33 D N -1.798 118.670 120.400 0.113 0.000 2.106 33 D HA -0.360 4.310 4.640 0.051 0.000 0.191 33 D C -0.643 175.764 176.300 0.178 0.000 0.997 33 D CA 3.358 57.416 54.000 0.096 0.000 0.834 33 D CB 0.269 41.106 40.800 0.061 0.000 0.956 33 D HN 0.389 8.812 8.370 0.089 0.000 0.448 34 K N -8.289 112.198 120.400 0.144 0.000 2.507 34 K HA 0.415 4.996 4.320 0.235 -0.120 0.284 34 K C -1.411 175.161 176.600 -0.047 0.000 1.038 34 K CA -1.561 54.793 56.287 0.112 0.000 0.903 34 K CB 3.116 35.666 32.500 0.083 0.000 1.531 34 K HN -0.657 7.653 8.250 0.099 0.000 0.430 35 N N -1.607 116.990 118.700 -0.172 0.000 2.648 35 N HA 0.137 4.687 4.740 -0.317 0.000 0.272 35 N C -2.034 173.202 175.510 -0.457 0.000 1.118 35 N CA 0.838 53.644 53.050 -0.407 0.000 0.973 35 N CB 3.336 41.396 38.487 -0.712 0.000 1.565 35 N HN 0.747 8.964 8.380 -0.113 0.096 0.542 36 T N 8.098 122.415 114.554 -0.395 0.000 2.723 36 T HA 0.115 4.394 4.350 -0.118 0.000 0.297 36 T C -0.977 173.469 174.700 -0.424 0.000 0.925 36 T CA 0.982 62.908 62.100 -0.290 0.000 1.030 36 T CB -0.169 68.572 68.868 -0.211 0.000 0.905 36 T HN 0.097 8.132 8.240 -0.341 0.000 0.502 37 F N 7.288 127.133 119.950 -0.175 0.000 2.377 37 F HA 0.128 4.655 4.527 -0.180 -0.108 0.328 37 F C -0.463 175.296 175.800 -0.068 0.000 1.094 37 F CA -0.312 57.600 58.000 -0.146 0.000 1.093 37 F CB 2.184 41.108 39.000 -0.127 0.000 1.214 37 F HN 0.885 9.196 8.300 0.187 0.101 0.518 38 I N 0.395 121.048 120.570 0.137 0.000 2.355 38 I HA 0.115 4.415 4.170 0.216 0.000 0.288 38 I C -1.464 174.823 176.117 0.283 0.000 0.999 38 I CA -0.787 60.609 61.300 0.160 0.000 1.163 38 I CB 1.626 39.615 38.000 -0.018 0.000 1.316 38 I HN 1.136 9.309 8.210 0.128 0.114 0.454 39 Y N 10.249 130.704 120.300 0.258 0.000 2.616 39 Y HA 0.298 5.188 4.550 0.173 -0.236 0.350 39 Y C -2.064 174.038 175.900 0.337 0.000 1.119 39 Y CA -0.739 57.511 58.100 0.249 0.000 1.467 39 Y CB -0.957 37.642 38.460 0.232 0.000 1.287 39 Y HN 0.600 9.086 8.280 0.512 0.101 0.504 40 S N 4.095 119.759 115.700 -0.059 0.000 2.622 40 S HA 0.071 4.414 4.470 -0.212 0.000 0.275 40 S C -2.083 172.534 174.600 0.028 0.000 1.112 40 S CA -0.502 57.687 58.200 -0.018 0.000 0.837 40 S CB 1.675 65.047 63.200 0.288 0.000 1.082 40 S HN -0.572 7.745 8.310 0.013 0.000 0.456 41 R N 2.192 122.720 120.500 0.047 0.000 2.679 41 R HA 0.164 4.541 4.340 0.061 0.000 0.269 41 R C -0.304 176.103 176.300 0.178 0.000 1.076 41 R CA -1.526 54.626 56.100 0.087 0.000 1.160 41 R CB -0.649 29.697 30.300 0.076 0.000 1.054 41 R HN 0.151 8.447 8.270 0.043 0.000 0.507 42 P HA -0.182 4.546 4.420 0.514 0.000 0.220 42 P C 1.139 178.704 177.300 0.441 0.000 1.148 42 P CA 2.629 65.990 63.100 0.434 0.000 0.803 42 P CB 0.210 32.142 31.700 0.386 0.000 0.782 43 E N -0.810 119.537 120.200 0.244 0.000 2.015 43 E HA -0.100 4.319 4.350 0.115 0.000 0.191 43 E C -0.120 176.541 176.600 0.102 0.000 0.991 43 E CA 5.428 61.912 56.400 0.140 0.000 0.802 43 E CB -2.603 27.158 29.700 0.101 0.000 0.759 43 E HN 0.623 9.071 8.360 0.202 0.033 0.447 44 P HA -0.133 4.359 4.420 0.120 0.000 0.225 44 P C 0.298 177.695 177.300 0.162 0.000 1.148 44 P CA 2.278 65.472 63.100 0.156 0.000 0.779 44 P CB -0.403 31.423 31.700 0.210 0.000 0.780 45 V N -1.843 118.167 119.914 0.161 0.000 2.599 45 V HA -0.154 3.978 4.120 0.021 0.000 0.245 45 V C 2.181 178.285 176.094 0.016 0.000 1.046 45 V CA 2.830 65.208 62.300 0.131 0.000 1.065 45 V CB 0.118 32.116 31.823 0.291 0.000 0.703 45 V HN -0.663 7.607 8.190 0.207 0.045 0.464 46 K N 0.683 121.006 120.400 -0.128 0.000 2.217 46 K HA -0.274 3.556 4.320 -0.816 0.000 0.202 46 K C 1.879 178.298 176.600 -0.303 0.000 1.051 46 K CA 2.618 58.567 56.287 -0.563 0.000 0.952 46 K CB -0.174 31.820 32.500 -0.844 0.000 0.736 46 K HN 0.150 8.240 8.250 0.041 0.184 0.453 47 A N -1.547 121.194 122.820 -0.132 0.000 2.121 47 A HA -0.156 4.103 4.320 -0.102 0.000 0.218 47 A C 1.995 179.546 177.584 -0.056 0.000 1.154 47 A CA 2.488 54.480 52.037 -0.074 0.000 0.679 47 A CB -0.652 18.344 19.000 -0.007 0.000 0.795 47 A HN 0.117 8.200 8.150 -0.070 0.025 0.458 48 I N -3.652 116.890 120.570 -0.047 0.000 2.454 48 I HA -0.314 3.854 4.170 -0.002 0.000 0.254 48 I C 0.019 176.094 176.117 -0.069 0.000 1.156 48 I CA 2.258 63.539 61.300 -0.032 0.000 1.433 48 I CB -0.084 37.903 38.000 -0.023 0.000 1.082 48 I HN -0.835 7.187 8.210 -0.050 0.159 0.432 49 c N -3.349 115.176 118.600 -0.125 0.000 2.780 49 c HA 0.117 4.627 4.570 -0.101 0.000 0.287 49 c C -0.979 173.030 174.090 -0.134 0.000 1.288 49 c CA -1.774 54.472 56.329 -0.138 0.000 1.713 49 c CB -1.525 40.865 42.510 -0.201 0.000 1.955 49 c HN -0.548 7.434 8.230 -0.166 0.148 0.613 50 K N 2.012 122.344 120.400 -0.115 0.000 2.419 50 K HA -0.272 3.977 4.320 -0.118 0.000 0.282 50 K C 0.568 177.124 176.600 -0.073 0.000 1.056 50 K CA 2.241 58.470 56.287 -0.097 0.000 1.035 50 K CB -0.578 31.878 32.500 -0.073 0.000 0.921 50 K HN -0.617 7.363 8.250 -0.102 0.209 0.472 51 G N 3.961 112.717 108.800 -0.073 0.000 2.176 51 G HA2 -0.227 3.702 3.960 -0.051 0.000 0.232 51 G HA3 -0.227 3.704 3.960 -0.048 0.000 0.232 51 G C -0.286 174.581 174.900 -0.055 0.000 0.986 51 G CA -0.079 44.988 45.100 -0.056 0.000 0.643 51 G HN -0.001 8.238 8.290 -0.085 0.000 0.522 52 I N 2.087 122.617 120.570 -0.067 0.000 2.313 52 I HA 0.197 4.337 4.170 -0.050 0.000 0.286 52 I C -0.528 175.551 176.117 -0.063 0.000 1.091 52 I CA -2.480 58.783 61.300 -0.061 0.000 1.216 52 I CB -2.525 35.435 38.000 -0.065 0.000 1.434 52 I HN -0.141 7.957 8.210 -0.082 0.063 0.487 53 I N 7.028 127.568 120.570 -0.050 0.000 2.339 53 I HA -0.256 3.947 4.170 -0.052 -0.065 0.245 53 I C 0.108 176.202 176.117 -0.038 0.000 1.096 53 I CA 0.708 61.981 61.300 -0.045 0.000 1.408 53 I CB 0.116 38.094 38.000 -0.036 0.000 1.092 53 I HN -0.320 7.863 8.210 -0.044 0.000 0.423 54 A N -0.809 121.990 122.820 -0.035 0.000 2.440 54 A HA -0.038 4.264 4.320 -0.029 0.000 0.251 54 A C -0.688 176.873 177.584 -0.038 0.000 1.089 54 A CA -0.153 51.865 52.037 -0.032 0.000 0.779 54 A CB 0.199 19.181 19.000 -0.029 0.000 1.022 54 A HN -0.429 7.700 8.150 -0.035 0.000 0.492 55 S N 1.185 116.862 115.700 -0.039 0.000 2.714 55 S HA -0.205 4.458 4.470 -0.046 -0.220 0.318 55 S C -0.576 173.995 174.600 -0.048 0.000 1.219 55 S CA 1.609 59.780 58.200 -0.048 0.000 1.175 55 S CB -0.165 62.997 63.200 -0.063 0.000 0.961 55 S HN 0.180 8.469 8.310 -0.035 0.000 0.518 56 K N 8.487 128.860 120.400 -0.045 0.000 2.535 56 K HA 0.234 4.530 4.320 -0.040 0.000 0.250 56 K C -2.168 174.410 176.600 -0.037 0.000 0.948 56 K CA -1.411 54.852 56.287 -0.040 0.000 0.796 56 K CB 3.158 35.636 32.500 -0.037 0.000 1.216 56 K HN 0.596 8.707 8.250 -0.045 0.112 0.432 57 N N 7.249 125.929 118.700 -0.034 0.000 2.420 57 N HA 0.063 4.965 4.740 -0.023 -0.177 0.262 57 N C -0.524 174.968 175.510 -0.029 0.000 1.144 57 N CA -0.583 52.450 53.050 -0.029 0.000 0.952 57 N CB -0.225 38.244 38.487 -0.030 0.000 1.081 57 N HN 0.310 8.668 8.380 -0.035 0.000 0.480 58 V N -1.316 118.582 119.914 -0.027 0.000 2.680 58 V HA 0.319 4.420 4.120 -0.031 0.000 0.309 58 V C -2.031 174.044 176.094 -0.031 0.000 1.052 58 V CA -2.429 59.853 62.300 -0.030 0.000 0.908 58 V CB 3.213 35.016 31.823 -0.033 0.000 1.001 58 V HN 0.561 8.739 8.190 -0.021 0.000 0.431 59 L N 5.246 126.446 121.223 -0.039 0.000 2.307 59 L HA 0.294 4.751 4.340 -0.052 -0.148 0.282 59 L C 0.242 177.068 176.870 -0.074 0.000 1.051 59 L CA -1.393 53.416 54.840 -0.052 0.000 0.804 59 L CB 1.422 43.458 42.059 -0.039 0.000 1.197 59 L HN 0.291 8.499 8.230 -0.035 0.000 0.431 60 T N 1.540 116.013 114.554 -0.134 0.000 2.898 60 T HA 0.112 4.411 4.350 -0.085 0.000 0.301 60 T C 0.370 175.030 174.700 -0.067 0.000 1.049 60 T CA -0.425 61.601 62.100 -0.124 0.000 1.095 60 T CB 0.962 69.688 68.868 -0.237 0.000 0.976 60 T HN 0.035 8.169 8.240 -0.177 0.000 0.539 61 T N -2.723 111.808 114.554 -0.038 0.000 3.055 61 T HA -0.138 4.185 4.350 -0.045 0.000 0.265 61 T C -0.058 174.596 174.700 -0.076 0.000 1.111 61 T CA 1.529 63.600 62.100 -0.047 0.000 1.118 61 T CB 0.199 69.045 68.868 -0.036 0.000 0.909 61 T HN 0.083 8.316 8.240 -0.011 0.000 0.501 62 S N -0.613 115.021 115.700 -0.110 0.000 2.685 62 S HA 0.184 4.568 4.470 -0.143 0.000 0.282 62 S C -1.997 172.469 174.600 -0.223 0.000 1.159 62 S CA -1.557 56.528 58.200 -0.192 0.000 0.833 62 S CB 3.002 66.028 63.200 -0.291 0.000 1.151 62 S HN -0.711 7.507 8.310 -0.070 0.050 0.485 63 E N 0.283 120.329 120.200 -0.256 0.000 2.319 63 E HA -0.031 4.406 4.350 -0.034 -0.108 0.268 63 E C -0.913 175.449 176.600 -0.396 0.000 1.050 63 E CA 0.242 56.533 56.400 -0.181 0.000 0.878 63 E CB 1.066 30.689 29.700 -0.129 0.000 1.066 63 E HN 0.159 8.370 8.360 -0.249 0.000 0.406 64 F N -0.349 119.539 119.950 -0.103 0.000 2.575 64 F HA 0.211 4.574 4.527 -0.272 0.000 0.330 64 F C -0.966 174.804 175.800 -0.050 0.000 1.056 64 F CA -1.242 56.721 58.000 -0.062 0.000 0.964 64 F CB 4.116 43.302 39.000 0.309 0.000 1.258 64 F HN 0.575 8.946 8.300 0.309 0.115 0.484 65 Y N -0.549 120.035 120.300 0.474 0.000 2.585 65 Y HA 0.051 4.891 4.550 0.272 -0.127 0.354 65 Y C -0.600 175.523 175.900 0.371 0.000 1.024 65 Y CA -0.081 58.241 58.100 0.370 0.000 1.321 65 Y CB -1.552 37.160 38.460 0.420 0.000 1.151 65 Y HN 0.583 9.134 8.280 0.452 0.000 0.525 66 L N 3.660 125.117 121.223 0.389 0.000 2.334 66 L HA 0.551 5.217 4.340 0.317 -0.135 0.275 66 L C -0.199 176.807 176.870 0.226 0.000 1.036 66 L CA -1.119 53.903 54.840 0.302 0.000 0.807 66 L CB 2.305 44.525 42.059 0.268 0.000 1.231 66 L HN 0.865 9.194 8.230 0.334 0.101 0.438 67 S N 2.056 117.876 115.700 0.200 0.000 2.733 67 S HA 0.574 5.333 4.470 0.113 -0.222 0.307 67 S C -1.880 172.824 174.600 0.174 0.000 1.127 67 S CA -0.660 57.625 58.200 0.142 0.000 1.097 67 S CB 1.621 64.865 63.200 0.074 0.000 1.003 67 S HN 0.805 9.139 8.310 0.228 0.113 0.477 68 D N 6.169 126.641 120.400 0.120 0.000 2.329 68 D HA 0.339 5.173 4.640 0.088 -0.142 0.232 68 D C -0.949 175.400 176.300 0.081 0.000 1.088 68 D CA -0.743 53.314 54.000 0.095 0.000 0.835 68 D CB 2.195 43.041 40.800 0.076 0.000 1.078 68 D HN 0.722 9.033 8.370 0.101 0.119 0.495 69 c N 6.059 124.698 118.600 0.065 0.000 2.303 69 c HA 0.454 5.215 4.570 0.052 -0.160 0.341 69 c C -0.918 173.235 174.090 0.105 0.000 1.244 69 c CA -1.363 54.974 56.329 0.012 0.000 1.765 69 c CB -0.932 41.465 42.510 -0.189 0.000 2.379 69 c HN 0.570 8.844 8.230 0.074 0.000 0.530 70 N N 3.754 122.606 118.700 0.253 0.000 2.240 70 N HA 0.511 5.550 4.740 0.294 -0.123 0.302 70 N C -1.410 174.258 175.510 0.263 0.000 1.106 70 N CA -1.578 51.634 53.050 0.269 0.000 0.778 70 N CB 2.983 41.544 38.487 0.123 0.000 1.431 70 N HN 0.289 8.795 8.380 0.210 0.000 0.479 71 V N 2.293 122.242 119.914 0.057 0.000 2.740 71 V HA -0.077 3.837 4.120 -0.628 -0.171 0.303 71 V C 0.412 176.426 176.094 -0.134 0.000 1.054 71 V CA 0.757 62.887 62.300 -0.283 0.000 1.106 71 V CB 1.157 32.787 31.823 -0.321 0.000 0.957 71 V HN 0.094 8.349 8.190 0.109 0.000 0.486 72 T N 4.609 119.065 114.554 -0.163 0.000 4.143 72 T HA 0.251 4.571 4.350 -0.050 0.000 0.317 72 T C 0.413 175.063 174.700 -0.083 0.000 1.184 72 T CA -0.705 61.343 62.100 -0.087 0.000 0.934 72 T CB 0.919 69.744 68.868 -0.072 0.000 2.144 72 T HN 0.465 8.550 8.240 -0.258 0.000 0.495 73 S N -1.974 113.686 115.700 -0.067 0.000 2.528 73 S HA 0.051 4.490 4.470 -0.051 0.000 0.219 73 S C 0.336 174.895 174.600 -0.070 0.000 0.985 73 S CA 0.750 58.916 58.200 -0.056 0.000 0.914 73 S CB 0.005 63.182 63.200 -0.039 0.000 0.776 73 S HN 0.046 8.320 8.310 -0.059 0.000 0.526 74 R N 2.604 123.048 120.500 -0.092 0.000 2.445 74 R HA 0.491 4.784 4.340 -0.079 0.000 0.308 74 R C -2.585 173.625 176.300 -0.149 0.000 0.961 74 R CA -3.161 52.880 56.100 -0.099 0.000 0.862 74 R CB 0.898 31.149 30.300 -0.081 0.000 1.144 74 R HN -0.771 7.382 8.270 -0.102 0.056 0.447 75 P HA -0.046 4.263 4.420 -0.184 0.000 0.265 75 P C -0.053 177.131 177.300 -0.194 0.000 1.193 75 P CA 1.004 64.009 63.100 -0.158 0.000 0.765 75 P CB 0.035 31.673 31.700 -0.102 0.000 0.823 76 c N -1.458 116.968 118.600 -0.290 0.000 4.473 76 c HA -0.371 4.069 4.570 -0.217 0.000 0.272 76 c C -1.255 172.676 174.090 -0.266 0.000 1.434 76 c CA 1.278 57.468 56.329 -0.231 0.000 1.761 76 c CB -1.209 41.256 42.510 -0.075 0.000 1.564 76 c HN 0.680 8.705 8.230 -0.341 0.000 0.725 77 K N -1.067 119.102 120.400 -0.385 0.000 2.235 77 K HA 0.381 4.660 4.320 -0.069 0.000 0.266 77 K C -1.980 174.392 176.600 -0.380 0.000 0.980 77 K CA -1.761 54.384 56.287 -0.237 0.000 0.849 77 K CB 1.957 34.381 32.500 -0.127 0.000 1.098 77 K HN -0.564 7.354 8.250 -0.392 0.097 0.445 78 Y N 2.369 122.647 120.300 -0.036 0.000 2.549 78 Y HA 0.559 5.242 4.550 -0.028 -0.150 0.339 78 Y C -0.223 175.660 175.900 -0.029 0.000 1.053 78 Y CA -1.093 56.987 58.100 -0.034 0.000 1.105 78 Y CB 4.036 42.469 38.460 -0.044 0.000 1.258 78 Y HN 0.174 8.548 8.280 0.157 0.000 0.478 79 K N 1.030 121.522 120.400 0.153 0.000 2.274 79 K HA 0.349 4.704 4.320 0.059 0.000 0.262 79 K C -1.333 175.315 176.600 0.081 0.000 0.961 79 K CA -1.960 54.376 56.287 0.082 0.000 0.833 79 K CB 1.968 34.498 32.500 0.050 0.000 1.102 79 K HN 0.916 9.169 8.250 0.186 0.109 0.436 80 L N 5.712 126.960 121.223 0.042 0.000 2.380 80 L HA 0.027 4.381 4.340 0.022 0.000 0.273 80 L C -0.177 176.711 176.870 0.029 0.000 1.138 80 L CA 0.111 54.963 54.840 0.020 0.000 0.832 80 L CB 1.145 43.194 42.059 -0.017 0.000 1.124 80 L HN 0.535 8.783 8.230 0.030 0.000 0.454 81 K N 5.699 126.124 120.400 0.041 0.000 2.572 81 K HA 0.285 4.631 4.320 0.043 0.000 0.244 81 K C -1.712 174.924 176.600 0.061 0.000 0.965 81 K CA -0.856 55.462 56.287 0.051 0.000 0.943 81 K CB 1.559 34.097 32.500 0.064 0.000 1.154 81 K HN 0.332 8.608 8.250 0.044 0.000 0.447 82 K N 7.828 128.258 120.400 0.051 0.000 2.248 82 K HA 0.524 5.067 4.320 0.081 -0.175 0.281 82 K C -0.687 175.967 176.600 0.090 0.000 1.054 82 K CA -0.022 56.303 56.287 0.064 0.000 0.903 82 K CB 0.741 33.257 32.500 0.026 0.000 1.077 82 K HN 0.432 8.704 8.250 0.037 0.000 0.474 83 S N 4.586 120.364 115.700 0.130 0.000 2.671 83 S HA 0.255 4.795 4.470 0.116 0.000 0.277 83 S C -2.208 172.499 174.600 0.178 0.000 1.165 83 S CA -1.595 56.687 58.200 0.136 0.000 0.822 83 S CB 3.204 66.476 63.200 0.120 0.000 1.150 83 S HN 1.146 9.548 8.310 0.153 0.000 0.479 84 T N 2.536 117.174 114.554 0.140 0.000 2.906 84 T HA 0.696 5.350 4.350 0.124 -0.230 0.302 84 T C -1.416 173.332 174.700 0.080 0.000 1.002 84 T CA -0.821 61.336 62.100 0.096 0.000 0.988 84 T CB 1.579 70.464 68.868 0.028 0.000 0.972 84 T HN 0.123 8.431 8.240 0.114 0.000 0.447 85 N N 5.861 124.639 118.700 0.131 0.000 2.823 85 N HA 0.308 5.260 4.740 0.070 -0.169 0.251 85 N C -1.634 173.991 175.510 0.191 0.000 1.392 85 N CA -1.850 51.280 53.050 0.133 0.000 0.864 85 N CB 4.327 42.909 38.487 0.158 0.000 1.481 85 N HN 0.166 8.660 8.380 0.190 0.000 0.508 86 K N -0.454 120.012 120.400 0.110 0.000 2.118 86 K HA 0.235 4.666 4.320 -0.004 -0.114 0.240 86 K C -0.218 176.471 176.600 0.148 0.000 1.035 86 K CA 0.876 57.185 56.287 0.037 0.000 0.899 86 K CB 1.170 33.652 32.500 -0.029 0.000 1.085 86 K HN 0.359 8.651 8.250 0.072 0.000 0.498 87 F N -5.994 114.030 119.950 0.124 0.000 2.678 87 F HA 0.462 5.082 4.527 -0.008 -0.098 0.308 87 F C -2.071 173.691 175.800 -0.064 0.000 1.118 87 F CA -2.088 55.929 58.000 0.028 0.000 0.959 87 F CB 2.201 41.287 39.000 0.143 0.000 1.305 87 F HN 0.251 8.260 8.300 -0.485 0.000 0.443 88 c N 3.410 122.040 118.600 0.050 0.000 2.285 88 c HA 0.883 5.620 4.570 0.003 -0.166 0.335 88 c C -0.866 173.190 174.090 -0.056 0.000 1.267 88 c CA -2.875 53.439 56.329 -0.025 0.000 1.762 88 c CB -0.151 42.311 42.510 -0.080 0.000 2.365 88 c HN 0.891 8.979 8.230 -0.052 0.111 0.527 89 V N 4.877 124.839 119.914 0.081 0.000 2.513 89 V HA 0.755 5.021 4.120 0.090 -0.092 0.299 89 V C -0.887 175.229 176.094 0.037 0.000 1.035 89 V CA -2.571 59.794 62.300 0.107 0.000 0.889 89 V CB 2.288 34.231 31.823 0.201 0.000 0.988 89 V HN 0.703 8.942 8.190 0.083 0.000 0.440 90 T N 7.331 121.923 114.554 0.064 0.000 2.738 90 T HA 0.030 4.503 4.350 -0.001 -0.123 0.294 90 T C -1.081 173.618 174.700 -0.001 0.000 0.914 90 T CA 1.543 63.663 62.100 0.033 0.000 1.052 90 T CB -0.556 68.353 68.868 0.068 0.000 0.897 90 T HN 0.873 9.089 8.240 0.139 0.108 0.522 91 c N 8.317 126.894 118.600 -0.038 0.000 2.415 91 c HA 0.216 4.873 4.570 -0.100 -0.147 0.369 91 c C -1.068 172.987 174.090 -0.058 0.000 1.279 91 c CA -0.486 55.800 56.329 -0.071 0.000 1.886 91 c CB -0.588 41.873 42.510 -0.082 0.000 2.468 91 c HN 1.135 9.243 8.230 -0.035 0.101 0.553 92 E N 4.006 124.170 120.200 -0.059 0.000 2.290 92 E HA 0.244 4.692 4.350 -0.045 -0.125 0.274 92 E C -0.687 175.880 176.600 -0.055 0.000 0.889 92 E CA -0.905 55.471 56.400 -0.041 0.000 0.760 92 E CB 3.963 33.659 29.700 -0.008 0.000 1.206 92 E HN 0.748 8.954 8.360 -0.078 0.107 0.419 93 N N 6.466 125.134 118.700 -0.053 0.000 2.725 93 N HA -0.523 4.187 4.740 -0.050 0.000 0.249 93 N C -0.789 174.661 175.510 -0.100 0.000 1.103 93 N CA 1.773 54.788 53.050 -0.058 0.000 0.707 93 N CB -1.411 37.055 38.487 -0.035 0.000 1.043 93 N HN 1.089 9.300 8.380 -0.046 0.141 0.553 94 Q N -10.415 109.313 119.800 -0.119 0.000 2.502 94 Q HA -0.538 4.066 4.340 -0.150 -0.353 0.273 94 Q C -2.096 173.736 176.000 -0.279 0.000 1.127 94 Q CA 1.227 56.930 55.803 -0.165 0.000 0.952 94 Q CB -2.068 26.587 28.738 -0.139 0.000 1.333 94 Q HN 0.395 8.488 8.270 -0.099 0.117 0.494 95 A N -3.927 118.718 122.820 -0.292 0.000 2.459 95 A HA 0.501 4.376 4.320 -0.741 0.000 0.296 95 A C -3.330 174.060 177.584 -0.323 0.000 1.039 95 A CA -2.123 49.620 52.037 -0.491 0.000 0.698 95 A CB 2.662 21.369 19.000 -0.487 0.000 1.261 95 A HN -0.534 7.351 8.150 -0.196 0.148 0.405 96 P HA 0.042 4.461 4.420 -0.257 -0.154 0.260 96 P C -0.597 176.506 177.300 -0.328 0.000 1.207 96 P CA 0.022 62.886 63.100 -0.392 0.000 0.780 96 P CB -0.961 30.362 31.700 -0.629 0.000 0.789 97 V N -2.975 116.909 119.914 -0.050 0.000 3.212 97 V HA 0.176 4.327 4.120 0.217 0.099 0.244 97 V C -0.598 175.744 176.094 0.413 0.000 1.151 97 V CA 0.834 63.261 62.300 0.210 0.000 1.119 97 V CB 1.316 33.302 31.823 0.272 0.000 0.838 97 V HN 0.530 8.710 8.190 -0.016 0.000 0.470 98 H N -0.470 118.741 119.070 0.235 0.000 2.637 98 H HA 0.250 5.049 4.556 0.405 0.000 0.363 98 H C -2.200 173.389 175.328 0.436 0.000 1.131 98 H CA -1.506 54.740 56.048 0.329 0.000 1.183 98 H CB 3.937 33.800 29.762 0.168 0.000 1.637 98 H HN -0.849 7.629 8.280 0.329 0.000 0.531 99 F N 4.310 124.450 119.950 0.318 0.000 2.408 99 F HA 0.012 4.695 4.527 0.260 0.000 0.344 99 F C -1.251 174.611 175.800 0.102 0.000 1.112 99 F CA 0.065 58.150 58.000 0.141 0.000 1.096 99 F CB 1.005 39.817 39.000 -0.313 0.000 1.129 99 F HN 0.399 8.965 8.300 0.442 0.000 0.486 100 V N 7.918 127.558 119.914 -0.458 0.000 2.502 100 V HA 0.041 4.115 4.120 -0.077 0.000 0.234 100 V C -0.052 175.833 176.094 -0.348 0.000 1.072 100 V CA 0.772 62.910 62.300 -0.270 0.000 1.094 100 V CB 0.866 32.581 31.823 -0.180 0.000 0.761 100 V HN 0.617 8.364 8.190 -0.739 0.000 0.489 101 G N -3.274 105.171 108.800 -0.592 0.000 2.349 101 G HA2 0.184 4.067 3.960 -0.128 0.000 0.294 101 G HA3 0.184 4.085 3.960 -0.098 0.000 0.294 101 G C -3.085 171.724 174.900 -0.153 0.000 1.380 101 G CA -0.018 44.919 45.100 -0.271 0.000 0.811 101 G HN -0.827 7.015 8.290 -0.747 0.000 0.519 102 V N -1.363 118.607 119.914 0.093 0.000 2.834 102 V HA 0.356 4.720 4.120 0.275 -0.079 0.313 102 V C 0.482 176.651 176.094 0.124 0.000 1.060 102 V CA -2.531 59.892 62.300 0.205 0.000 0.989 102 V CB 2.735 34.735 31.823 0.295 0.000 1.041 102 V HN 0.011 8.274 8.190 0.122 0.000 0.459 103 G N 4.460 113.335 108.800 0.124 0.000 4.365 103 G HA2 -0.398 3.795 3.960 0.069 0.000 0.214 103 G HA3 -0.398 3.601 3.960 0.064 0.000 0.214 103 G C -1.271 173.650 174.900 0.034 0.000 1.450 103 G CA 0.967 46.109 45.100 0.070 0.000 0.937 103 G HN 1.071 9.313 8.290 0.172 0.151 0.625 104 S N 0.263 115.977 115.700 0.023 0.000 2.656 104 S HA 0.269 4.735 4.470 -0.006 0.000 0.273 104 S C -1.933 172.660 174.600 -0.012 0.000 1.168 104 S CA -1.371 56.830 58.200 0.001 0.000 0.817 104 S CB 2.323 65.524 63.200 0.002 0.000 1.146 104 S HN -0.614 7.655 8.310 0.029 0.058 0.475 105 c N 0.000 118.588 118.600 -0.020 0.000 2.653 105 c HA 0.000 4.545 4.570 -0.042 0.000 0.325 105 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 105 c CB 0.000 42.489 42.510 -0.034 0.000 2.134 105 c HN 0.000 8.219 8.230 -0.018 0.000 0.568