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 1h92_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPLQDNLVI ALHSYEPSHD GDLGFEKGEQ LRILEQSGEW WKAQSLTTGQ DATA SEQUENCE EGFIPFNFVA KAN 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 2.479 118.171 115.700 -0.013 0.000 2.480 2 S HA 0.316 4.780 4.470 -0.010 0.000 0.286 2 S C -0.724 173.869 174.600 -0.011 0.000 1.180 2 S CA -1.776 56.417 58.200 -0.012 0.000 1.075 2 S CB 1.335 64.527 63.200 -0.013 0.000 0.996 2 S HN 0.148 8.449 8.310 -0.015 0.000 0.487 3 P HA -0.050 4.365 4.420 -0.009 0.000 0.223 3 P C -0.991 176.304 177.300 -0.010 0.000 1.144 3 P CA 0.791 63.885 63.100 -0.009 0.000 0.783 3 P CB 0.418 32.114 31.700 -0.008 0.000 0.771 4 L N -0.126 121.091 121.223 -0.010 0.000 2.275 4 L HA 0.196 4.530 4.340 -0.010 0.000 0.288 4 L C -1.036 175.826 176.870 -0.013 0.000 1.046 4 L CA -0.866 53.968 54.840 -0.011 0.000 0.805 4 L CB 0.568 42.622 42.059 -0.010 0.000 1.193 4 L HN -0.670 7.503 8.230 -0.010 0.051 0.426 5 Q N 5.740 125.532 119.800 -0.014 0.000 2.347 5 Q HA 0.126 4.454 4.340 -0.020 0.000 0.262 5 Q C -0.726 175.263 176.000 -0.018 0.000 0.980 5 Q CA -0.262 55.530 55.803 -0.018 0.000 0.867 5 Q CB 1.353 30.080 28.738 -0.018 0.000 1.242 5 Q HN 0.340 8.602 8.270 -0.013 0.000 0.453 6 D N 5.583 125.970 120.400 -0.021 0.000 2.368 6 D HA 0.037 4.668 4.640 -0.016 0.000 0.218 6 D C -0.439 175.846 176.300 -0.025 0.000 1.112 6 D CA -1.049 52.939 54.000 -0.020 0.000 0.834 6 D CB 0.182 40.970 40.800 -0.019 0.000 0.953 6 D HN 0.362 8.718 8.370 -0.023 0.000 0.505 7 N N -1.647 117.036 118.700 -0.030 0.000 2.449 7 N HA -0.059 4.654 4.740 -0.045 0.000 0.191 7 N C -1.266 174.227 175.510 -0.029 0.000 1.161 7 N CA 0.511 53.538 53.050 -0.037 0.000 0.863 7 N CB -0.075 38.386 38.487 -0.043 0.000 0.980 7 N HN -0.163 8.120 8.380 -0.028 0.080 0.458 8 L N -2.190 119.019 121.223 -0.023 0.000 2.379 8 L HA 0.211 4.535 4.340 -0.027 0.000 0.269 8 L C -1.062 175.797 176.870 -0.017 0.000 1.084 8 L CA 0.446 55.272 54.840 -0.022 0.000 0.802 8 L CB 1.306 43.353 42.059 -0.019 0.000 1.175 8 L HN -0.647 7.471 8.230 -0.021 0.099 0.448 9 V N -4.839 115.059 119.914 -0.025 0.000 3.206 9 V HA 0.649 4.809 4.120 -0.007 -0.044 0.305 9 V C -1.907 174.163 176.094 -0.039 0.000 1.257 9 V CA -2.748 59.540 62.300 -0.020 0.000 1.057 9 V CB 3.536 35.355 31.823 -0.007 0.000 1.075 9 V HN 0.432 8.600 8.190 -0.037 0.000 0.443 10 I N -0.785 119.767 120.570 -0.030 0.000 2.562 10 I HA 0.278 4.426 4.170 -0.037 0.000 0.301 10 I C -1.280 174.815 176.117 -0.037 0.000 1.003 10 I CA -1.798 59.483 61.300 -0.032 0.000 1.127 10 I CB 3.183 41.175 38.000 -0.014 0.000 1.304 10 I HN -0.304 7.897 8.210 -0.014 0.000 0.446 11 A N 4.503 127.309 122.820 -0.023 0.000 2.395 11 A HA 0.268 4.706 4.320 -0.013 -0.125 0.286 11 A C 0.200 177.861 177.584 0.127 0.000 1.193 11 A CA -0.430 51.654 52.037 0.079 0.000 0.852 11 A CB 0.437 19.599 19.000 0.269 0.000 1.118 11 A HN 0.487 8.534 8.150 -0.009 0.097 0.524 12 L N 5.705 126.997 121.223 0.115 0.000 2.217 12 L HA -0.162 4.076 4.340 -0.170 0.000 0.211 12 L C -0.794 175.838 176.870 -0.396 0.000 1.107 12 L CA 1.570 56.346 54.840 -0.107 0.000 0.783 12 L CB 0.812 42.857 42.059 -0.023 0.000 0.919 12 L HN 1.161 9.377 8.230 0.175 0.119 0.442 13 H N -4.661 114.581 119.070 0.286 0.000 3.079 13 H HA 0.189 4.844 4.556 0.165 0.000 0.356 13 H C -2.104 173.465 175.328 0.402 0.000 1.221 13 H CA -1.819 54.385 56.048 0.259 0.000 1.185 13 H CB 3.740 33.545 29.762 0.071 0.000 1.882 13 H HN -0.747 7.821 8.280 0.524 0.026 0.543 14 S N 0.788 116.665 115.700 0.294 0.000 2.560 14 S HA -0.156 4.245 4.470 -0.139 -0.014 0.284 14 S C -1.226 173.238 174.600 -0.226 0.000 1.327 14 S CA 0.787 58.968 58.200 -0.031 0.000 1.055 14 S CB 1.095 64.298 63.200 0.005 0.000 0.868 14 S HN 0.145 8.620 8.310 0.276 0.000 0.506 15 Y N 5.352 125.042 120.300 -1.017 0.000 2.519 15 Y HA 0.120 4.235 4.550 -0.725 0.000 0.324 15 Y C -1.965 173.647 175.900 -0.479 0.000 1.214 15 Y CA -1.377 56.194 58.100 -0.882 0.000 1.260 15 Y CB 3.473 41.139 38.460 -1.322 0.000 1.311 15 Y HN 0.287 7.691 8.280 -1.293 0.100 0.505 16 E N 1.553 121.020 120.200 -1.221 0.000 2.158 16 E HA 0.326 4.460 4.350 -0.359 0.000 0.271 16 E C -2.246 174.068 176.600 -0.477 0.000 0.911 16 E CA -3.181 52.833 56.400 -0.644 0.000 0.767 16 E CB 2.192 31.550 29.700 -0.570 0.000 1.120 16 E HN 0.018 6.942 8.360 -2.394 0.000 0.405 17 P HA 0.183 4.690 4.420 0.144 0.000 0.251 17 P C -1.168 176.047 177.300 -0.142 0.000 1.718 17 P CA -0.562 62.531 63.100 -0.011 0.000 1.119 17 P CB -0.308 31.415 31.700 0.038 0.000 1.762 18 S N 2.007 117.522 115.700 -0.308 0.000 2.561 18 S HA -0.109 4.183 4.470 -0.297 0.000 0.225 18 S C -0.186 174.097 174.600 -0.528 0.000 0.977 18 S CA 1.217 59.131 58.200 -0.476 0.000 0.926 18 S CB 0.248 63.034 63.200 -0.689 0.000 0.769 18 S HN 0.102 8.228 8.310 -0.307 0.000 0.533 19 H N 0.472 119.533 119.070 -0.016 0.000 3.690 19 H HA 0.240 4.782 4.556 -0.023 0.000 0.330 19 H C -0.980 174.364 175.328 0.026 0.000 1.693 19 H CA -0.934 55.108 56.048 -0.009 0.000 1.349 19 H CB 0.901 30.645 29.762 -0.030 0.000 1.539 19 H HN -0.676 7.445 8.280 -0.156 0.065 0.757 20 D N -1.024 119.496 120.400 0.201 0.000 2.433 20 D HA 0.044 4.744 4.640 0.101 0.000 0.211 20 D C 0.162 176.550 176.300 0.146 0.000 1.114 20 D CA 0.814 54.890 54.000 0.127 0.000 0.837 20 D CB 0.441 41.294 40.800 0.087 0.000 0.984 20 D HN 0.124 8.626 8.370 0.219 0.000 0.505 21 G N -0.733 108.205 108.800 0.229 0.000 3.377 21 G HA2 0.040 4.251 3.960 0.418 0.000 0.257 21 G HA3 0.040 4.086 3.960 0.143 0.000 0.257 21 G C -1.801 173.320 174.900 0.368 0.000 1.038 21 G CA -0.745 44.523 45.100 0.280 0.000 0.809 21 G HN 0.202 8.653 8.290 0.269 0.000 0.526 22 D N 0.051 120.646 120.400 0.325 0.000 2.294 22 D HA 0.162 5.109 4.640 0.382 -0.078 0.250 22 D C -1.500 174.917 176.300 0.195 0.000 1.058 22 D CA -0.098 54.080 54.000 0.297 0.000 0.950 22 D CB 2.300 43.272 40.800 0.285 0.000 1.158 22 D HN -0.856 7.623 8.370 0.274 0.055 0.453 23 L N 0.929 122.253 121.223 0.167 0.000 2.325 23 L HA 0.305 4.749 4.340 0.173 0.000 0.281 23 L C -0.817 176.239 176.870 0.310 0.000 1.004 23 L CA -1.279 53.688 54.840 0.213 0.000 0.823 23 L CB 2.477 44.665 42.059 0.215 0.000 1.236 23 L HN 0.043 8.324 8.230 0.084 0.000 0.415 24 G N 4.565 113.492 108.800 0.211 0.000 3.882 24 G HA2 0.187 4.152 3.960 -0.008 0.000 0.283 24 G HA3 0.187 4.141 3.960 0.080 0.054 0.283 24 G C -0.779 174.041 174.900 -0.133 0.000 1.283 24 G CA -1.302 43.814 45.100 0.026 0.000 1.402 24 G HN 0.205 8.592 8.290 0.163 0.000 0.618 25 F N -2.487 117.553 119.950 0.151 0.000 2.696 25 F HA -0.248 4.504 4.527 0.084 -0.174 0.319 25 F C -0.631 175.245 175.800 0.128 0.000 1.218 25 F CA -0.593 57.474 58.000 0.112 0.000 1.369 25 F CB 0.111 39.170 39.000 0.098 0.000 1.111 25 F HN -1.022 7.425 8.300 0.377 0.079 0.615 26 E N -1.133 119.238 120.200 0.286 0.000 2.302 26 E HA 0.121 4.517 4.350 0.076 0.000 0.255 26 E C -0.332 176.439 176.600 0.284 0.000 1.099 26 E CA -1.589 54.917 56.400 0.177 0.000 0.929 26 E CB 1.964 31.740 29.700 0.128 0.000 1.203 26 E HN 0.540 9.532 8.360 0.340 -0.428 0.459 27 K N 0.253 120.761 120.400 0.182 0.000 2.383 27 K HA -0.479 3.966 4.320 0.209 0.000 0.286 27 K C 0.795 177.455 176.600 0.101 0.000 1.051 27 K CA 1.469 57.843 56.287 0.146 0.000 0.974 27 K CB -0.535 32.003 32.500 0.064 0.000 0.968 27 K HN 0.234 8.561 8.250 0.128 0.000 0.475 28 G N 6.591 115.447 108.800 0.093 0.000 2.195 28 G HA2 -0.457 3.523 3.960 0.033 0.000 0.246 28 G HA3 -0.457 3.537 3.960 0.020 -0.022 0.246 28 G C -0.769 174.172 174.900 0.068 0.000 0.984 28 G CA -0.465 44.664 45.100 0.049 0.000 0.633 28 G HN 1.106 9.323 8.290 0.122 0.146 0.525 29 E N 1.088 121.366 120.200 0.129 0.000 2.414 29 E HA -0.137 4.265 4.350 0.086 0.000 0.263 29 E C -0.605 176.012 176.600 0.029 0.000 1.000 29 E CA -0.004 56.462 56.400 0.111 0.000 0.914 29 E CB 0.766 30.603 29.700 0.228 0.000 0.948 29 E HN -0.531 7.765 8.360 0.201 0.185 0.444 30 Q N 2.971 122.777 119.800 0.010 0.000 2.296 30 Q HA 0.103 4.568 4.340 -0.036 -0.147 0.262 30 Q C -0.623 175.343 176.000 -0.057 0.000 0.981 30 Q CA 0.528 56.316 55.803 -0.026 0.000 0.905 30 Q CB 0.712 29.444 28.738 -0.009 0.000 1.186 30 Q HN 0.372 8.658 8.270 0.027 0.000 0.399 31 L N 3.369 124.529 121.223 -0.105 0.000 2.370 31 L HA 0.522 4.926 4.340 -0.095 -0.121 0.266 31 L C -1.942 174.879 176.870 -0.083 0.000 1.002 31 L CA -0.929 53.834 54.840 -0.129 0.000 0.818 31 L CB 4.140 46.024 42.059 -0.291 0.000 1.325 31 L HN 0.341 8.508 8.230 -0.104 0.000 0.418 32 R N 2.032 122.495 120.500 -0.061 0.000 2.407 32 R HA 0.474 4.906 4.340 -0.038 -0.114 0.303 32 R C -0.710 175.569 176.300 -0.034 0.000 0.981 32 R CA -1.784 54.291 56.100 -0.042 0.000 0.905 32 R CB 2.794 33.073 30.300 -0.035 0.000 1.099 32 R HN 1.075 9.180 8.270 -0.060 0.130 0.459 33 I N 5.811 126.365 120.570 -0.027 0.000 2.395 33 I HA -0.095 4.191 4.170 0.016 -0.107 0.289 33 I C -0.390 175.705 176.117 -0.036 0.000 1.023 33 I CA 1.319 62.608 61.300 -0.018 0.000 1.350 33 I CB 0.206 38.183 38.000 -0.038 0.000 1.409 33 I HN 0.513 8.704 8.210 -0.031 0.000 0.507 34 L N 4.870 126.079 121.223 -0.024 0.000 2.653 34 L HA 0.315 4.630 4.340 -0.041 0.000 0.230 34 L C -0.563 176.288 176.870 -0.032 0.000 1.055 34 L CA 0.169 54.989 54.840 -0.034 0.000 0.880 34 L CB 1.682 43.719 42.059 -0.036 0.000 1.195 34 L HN 0.974 9.093 8.230 0.005 0.114 0.492 35 E N -1.165 119.030 120.200 -0.008 0.000 2.340 35 E HA 0.184 4.509 4.350 -0.042 0.000 0.273 35 E C -1.921 174.614 176.600 -0.108 0.000 0.891 35 E CA -1.188 55.208 56.400 -0.007 0.000 0.757 35 E CB 3.229 32.991 29.700 0.103 0.000 1.231 35 E HN -0.619 7.756 8.360 0.026 0.000 0.439 36 Q N 2.328 121.983 119.800 -0.242 0.000 2.805 36 Q HA 0.252 3.693 4.340 -1.498 0.000 0.360 36 Q C -1.711 174.166 176.000 -0.205 0.000 0.832 36 Q CA -0.365 54.986 55.803 -0.752 0.000 1.020 36 Q CB 0.902 29.097 28.738 -0.905 0.000 1.444 36 Q HN 0.296 8.480 8.270 -0.142 0.000 0.391 37 S N 0.302 116.108 115.700 0.177 0.000 2.502 37 S HA 0.227 4.794 4.470 0.161 0.000 0.304 37 S C -0.239 174.563 174.600 0.338 0.000 1.097 37 S CA -0.343 57.990 58.200 0.221 0.000 1.045 37 S CB 0.725 64.008 63.200 0.139 0.000 1.019 37 S HN -0.013 8.472 8.310 0.292 0.000 0.481 38 G N 6.478 115.436 108.800 0.264 0.000 2.615 38 G HA2 -0.229 3.852 3.960 0.202 0.000 0.218 38 G HA3 -0.229 3.803 3.960 0.121 0.000 0.218 38 G C -0.302 174.670 174.900 0.120 0.000 1.339 38 G CA -0.392 44.821 45.100 0.188 0.000 0.884 38 G HN 0.363 8.782 8.290 0.216 0.000 0.559 39 E N 0.503 120.706 120.200 0.005 0.000 2.170 39 E HA -0.106 3.907 4.350 -0.561 0.000 0.191 39 E C -0.143 176.135 176.600 -0.536 0.000 0.981 39 E CA 1.148 57.338 56.400 -0.350 0.000 0.830 39 E CB 0.581 30.135 29.700 -0.244 0.000 0.775 39 E HN 0.260 8.689 8.360 0.116 0.000 0.470 40 W N -2.946 118.295 121.300 -0.098 0.000 2.449 40 W HA -0.034 4.568 4.660 -0.096 0.000 0.331 40 W C -1.138 175.484 176.519 0.172 0.000 1.119 40 W CA -0.417 56.904 57.345 -0.041 0.000 1.240 40 W CB 1.398 30.877 29.460 0.031 0.000 1.251 40 W HN -0.688 7.702 8.180 0.350 0.000 0.576 41 W N -0.582 120.955 121.300 0.395 0.000 2.781 41 W HA 0.371 5.185 4.660 0.258 0.000 0.345 41 W C -1.368 175.330 176.519 0.298 0.000 1.085 41 W CA -3.170 54.343 57.345 0.281 0.000 1.198 41 W CB 3.478 33.045 29.460 0.178 0.000 1.423 41 W HN 0.338 8.762 8.180 0.408 0.000 0.532 42 K N 0.555 121.215 120.400 0.432 0.000 2.143 42 K HA 0.131 4.514 4.320 0.104 0.000 0.272 42 K C -1.744 174.898 176.600 0.070 0.000 1.001 42 K CA -0.682 55.699 56.287 0.156 0.000 0.915 42 K CB 1.985 34.509 32.500 0.039 0.000 1.047 42 K HN -0.010 8.473 8.250 0.388 0.000 0.458 43 A N 3.313 126.124 122.820 -0.016 0.000 2.568 43 A HA 0.917 5.393 4.320 -0.019 -0.166 0.291 43 A C -2.865 174.684 177.584 -0.059 0.000 1.159 43 A CA -1.161 50.861 52.037 -0.025 0.000 0.679 43 A CB 4.351 23.344 19.000 -0.012 0.000 1.285 43 A HN 0.464 8.565 8.150 -0.081 0.000 0.428 44 Q N -1.849 117.921 119.800 -0.050 0.000 2.389 44 Q HA 0.813 5.280 4.340 -0.040 -0.152 0.277 44 Q C -1.063 174.919 176.000 -0.030 0.000 1.082 44 Q CA -1.669 54.109 55.803 -0.041 0.000 0.810 44 Q CB 4.678 33.392 28.738 -0.040 0.000 1.374 44 Q HN 0.582 8.773 8.270 -0.047 0.050 0.422 45 S N 3.867 119.561 115.700 -0.009 0.000 2.580 45 S HA 0.144 4.759 4.470 -0.011 -0.152 0.274 45 S C -0.052 174.547 174.600 -0.002 0.000 1.329 45 S CA 1.195 59.396 58.200 0.002 0.000 1.036 45 S CB 0.870 64.090 63.200 0.034 0.000 0.919 45 S HN 0.801 9.004 8.310 -0.002 0.105 0.515 46 L N 3.432 124.654 121.223 -0.003 0.000 2.529 46 L HA 0.018 4.354 4.340 -0.006 0.000 0.223 46 L C 0.868 177.741 176.870 0.005 0.000 1.113 46 L CA 1.959 56.797 54.840 -0.003 0.000 0.861 46 L CB 0.058 42.113 42.059 -0.007 0.000 1.012 46 L HN 0.109 8.337 8.230 -0.003 0.000 0.461 47 T N -3.962 110.600 114.554 0.014 0.000 3.018 47 T HA -0.074 4.284 4.350 0.013 0.000 0.246 47 T C 1.205 175.917 174.700 0.021 0.000 1.026 47 T CA 1.700 63.811 62.100 0.018 0.000 1.081 47 T CB -0.069 68.814 68.868 0.026 0.000 0.970 47 T HN -0.067 8.140 8.240 0.018 0.044 0.475 48 T N -2.766 111.803 114.554 0.025 0.000 3.037 48 T HA 0.060 4.424 4.350 0.024 0.000 0.251 48 T C 1.069 175.779 174.700 0.017 0.000 1.079 48 T CA -0.573 61.542 62.100 0.026 0.000 1.067 48 T CB 0.466 69.357 68.868 0.039 0.000 0.948 48 T HN -0.708 7.548 8.240 0.028 0.000 0.496 49 G N 2.043 110.850 108.800 0.012 0.000 2.298 49 G HA2 -0.437 3.525 3.960 0.003 0.000 0.287 49 G HA3 -0.437 3.605 3.960 -0.001 -0.082 0.287 49 G C -1.095 173.807 174.900 0.002 0.000 1.075 49 G CA 0.299 45.401 45.100 0.004 0.000 0.960 49 G HN -0.379 7.918 8.290 0.012 0.000 0.502 50 Q N -1.990 117.813 119.800 0.004 0.000 2.451 50 Q HA 0.211 4.548 4.340 -0.005 0.000 0.281 50 Q C -1.913 174.078 176.000 -0.015 0.000 1.099 50 Q CA -1.872 53.931 55.803 0.000 0.000 0.806 50 Q CB 4.354 33.103 28.738 0.018 0.000 1.419 50 Q HN -0.293 7.981 8.270 0.008 0.000 0.427 51 E N -0.363 119.815 120.200 -0.036 0.000 2.212 51 E HA 0.748 5.209 4.350 -0.069 -0.152 0.268 51 E C -0.876 175.656 176.600 -0.114 0.000 0.902 51 E CA -1.495 54.857 56.400 -0.079 0.000 0.779 51 E CB 2.984 32.624 29.700 -0.101 0.000 1.172 51 E HN 0.227 8.568 8.360 -0.032 0.000 0.409 52 G N -0.284 108.423 108.800 -0.154 0.000 2.632 52 G HA2 0.428 4.369 3.960 -0.032 0.000 0.292 52 G HA3 0.428 4.339 3.960 -0.290 -0.125 0.292 52 G C -2.403 172.369 174.900 -0.212 0.000 1.465 52 G CA 0.157 45.149 45.100 -0.179 0.000 0.824 52 G HN 0.596 8.803 8.290 -0.138 0.000 0.509 53 F N -0.059 119.919 119.950 0.048 0.000 2.471 53 F HA 0.119 4.826 4.527 0.116 -0.111 0.353 53 F C -0.222 175.577 175.800 -0.001 0.000 1.113 53 F CA 1.644 59.683 58.000 0.065 0.000 1.262 53 F CB 1.382 40.407 39.000 0.041 0.000 1.146 53 F HN 0.504 8.685 8.300 -0.004 0.117 0.578 54 I N -5.336 115.393 120.570 0.265 0.000 2.569 54 I HA 0.648 4.678 4.170 -0.234 0.000 0.290 54 I C -2.268 173.968 176.117 0.197 0.000 1.088 54 I CA -3.609 57.739 61.300 0.080 0.000 1.047 54 I CB 3.241 41.272 38.000 0.052 0.000 1.237 54 I HN 1.146 9.480 8.210 0.397 0.114 0.421 55 P HA 0.005 4.142 4.420 -0.472 0.000 0.270 55 P C -0.213 176.992 177.300 -0.157 0.000 1.227 55 P CA -0.064 62.914 63.100 -0.204 0.000 0.788 55 P CB 0.601 32.148 31.700 -0.255 0.000 0.926 56 F N -3.500 116.120 119.950 -0.550 0.000 2.797 56 F HA -0.006 4.297 4.527 -0.374 0.000 0.302 56 F C -0.781 174.889 175.800 -0.217 0.000 1.130 56 F CA 0.215 57.847 58.000 -0.613 0.000 1.387 56 F CB -0.258 37.835 39.000 -1.512 0.000 1.107 56 F HN -0.105 7.966 8.300 -0.381 0.000 0.577 57 N N -0.888 117.240 118.700 -0.953 0.000 2.414 57 N HA -0.014 4.348 4.740 -0.630 0.000 0.177 57 N C 0.366 175.747 175.510 -0.215 0.000 1.062 57 N CA 0.560 53.198 53.050 -0.686 0.000 0.890 57 N CB -0.014 37.945 38.487 -0.880 0.000 1.070 57 N HN -0.124 7.695 8.380 -0.832 0.062 0.454 58 F N -3.439 116.455 119.950 -0.094 0.000 2.710 58 F HA -0.054 4.598 4.527 0.210 0.000 0.298 58 F C -0.489 175.382 175.800 0.117 0.000 1.137 58 F CA 0.681 58.791 58.000 0.184 0.000 1.444 58 F CB 0.223 39.533 39.000 0.518 0.000 1.111 58 F HN -0.421 8.205 8.300 0.543 0.000 0.580 59 V N -8.067 111.950 119.914 0.173 0.000 2.876 59 V HA 1.002 5.347 4.120 0.037 -0.202 0.312 59 V C -1.919 174.231 176.094 0.093 0.000 1.085 59 V CA -3.924 58.416 62.300 0.068 0.000 0.945 59 V CB 3.465 35.285 31.823 -0.005 0.000 1.017 59 V HN -0.864 7.363 8.190 0.147 0.051 0.428 60 A N 2.791 125.653 122.820 0.070 0.000 2.479 60 A HA 0.431 4.838 4.320 0.144 0.000 0.296 60 A C -2.123 175.506 177.584 0.075 0.000 1.121 60 A CA -1.498 50.594 52.037 0.092 0.000 0.743 60 A CB 3.212 22.245 19.000 0.055 0.000 1.323 60 A HN -0.124 8.048 8.150 0.037 0.000 0.415 61 K N 0.769 121.218 120.400 0.081 0.000 2.412 61 K HA -0.204 4.139 4.320 0.039 0.000 0.281 61 K C 0.292 176.908 176.600 0.026 0.000 1.027 61 K CA -0.115 56.200 56.287 0.047 0.000 0.989 61 K CB 0.425 32.952 32.500 0.045 0.000 0.935 61 K HN 0.114 8.427 8.250 0.104 0.000 0.475 62 A N 6.479 129.307 122.820 0.013 0.000 2.466 62 A HA -0.138 4.186 4.320 0.006 0.000 0.238 62 A C -1.285 176.303 177.584 0.006 0.000 1.074 62 A CA 0.509 52.550 52.037 0.006 0.000 0.774 62 A CB 0.343 19.342 19.000 -0.001 0.000 1.015 62 A HN 0.244 8.399 8.150 0.009 0.000 0.498 63 N N 0.000 118.703 118.700 0.005 0.000 1.763 63 N HA 0.000 4.743 4.740 0.005 0.000 0.220 63 N CA 0.000 53.053 53.050 0.005 0.000 0.885 63 N CB 0.000 38.491 38.487 0.007 0.000 1.341 63 N HN 0.000 8.382 8.380 0.004 0.000 0.667