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 2jrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MAAAMANNLQ KGSAGPMRLY VGSLHFNITE DMLRGIFEPF DATA SEQUENCE GRIESIQLMM DSETGRSKGY GFITFSDSEC AKKALEQLNG FELAGRPMKV DATA SEQUENCE GHVTERTD 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 4.504 4.480 0.040 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 G N -0.782 108.070 108.800 0.087 0.000 2.928 2 G HA2 0.043 4.059 3.960 0.093 0.000 0.163 2 G HA3 0.043 4.069 3.960 0.111 0.000 0.163 2 G C -0.756 174.260 174.900 0.192 0.000 1.573 2 G CA -0.322 44.847 45.100 0.115 0.000 1.084 2 G HN -0.068 8.268 8.290 0.076 0.000 0.569 3 H N -0.055 119.069 119.070 0.089 0.000 3.195 3 H HA -0.209 4.407 4.556 0.100 0.000 0.330 3 H C -1.199 174.188 175.328 0.098 0.000 1.015 3 H CA -0.295 55.801 56.048 0.080 0.000 1.043 3 H CB -0.513 29.265 29.762 0.028 0.000 1.581 3 H HN -0.099 8.312 8.280 0.219 0.000 0.365 4 H N 2.165 121.129 119.070 -0.175 0.000 2.848 4 H HA 0.028 4.540 4.556 -0.073 0.000 0.317 4 H C -0.577 174.627 175.328 -0.207 0.000 1.046 4 H CA -0.204 55.761 56.048 -0.138 0.000 1.470 4 H CB 0.209 29.933 29.762 -0.064 0.000 1.483 4 H HN -0.101 8.337 8.280 0.263 0.000 0.548 5 H N 6.131 125.077 119.070 -0.207 0.000 2.638 5 H HA 0.186 4.572 4.556 -0.284 0.000 0.303 5 H C -1.184 174.187 175.328 0.072 0.000 1.034 5 H CA -0.816 55.135 56.048 -0.163 0.000 1.225 5 H CB 0.301 29.987 29.762 -0.126 0.000 1.394 5 H HN 0.364 8.686 8.280 0.071 0.000 0.477 6 H N 8.166 126.996 119.070 -0.401 0.000 3.235 6 H HA 0.163 4.733 4.556 -0.259 -0.169 0.324 6 H C -2.026 173.234 175.328 -0.112 0.000 1.059 6 H CA 0.456 56.376 56.048 -0.214 0.000 1.497 6 H CB 0.963 30.710 29.762 -0.024 0.000 1.986 6 H HN 0.477 8.590 8.280 -0.280 0.000 0.444 7 H N 6.827 125.562 119.070 -0.558 0.000 2.923 7 H HA 0.191 4.579 4.556 -0.279 0.000 0.268 7 H C -0.289 174.797 175.328 -0.404 0.000 1.148 7 H CA -0.427 55.391 56.048 -0.384 0.000 1.146 7 H CB 1.824 31.418 29.762 -0.279 0.000 1.607 7 H HN 0.229 8.485 8.280 -0.445 -0.242 0.566 8 H N 0.720 119.328 119.070 -0.769 0.000 2.489 8 H HA -0.160 4.153 4.556 -0.405 0.000 0.295 8 H C -0.114 174.996 175.328 -0.363 0.000 1.082 8 H CA 1.982 57.712 56.048 -0.531 0.000 1.295 8 H CB 0.288 29.800 29.762 -0.416 0.000 1.380 8 H HN -0.521 7.466 8.280 -0.902 -0.249 0.548 9 S N 0.590 116.106 115.700 -0.307 0.000 2.519 9 S HA -0.227 4.236 4.470 -0.012 0.000 0.320 9 S C -0.832 173.621 174.600 -0.245 0.000 1.179 9 S CA -0.104 58.026 58.200 -0.115 0.000 1.173 9 S CB -0.265 62.961 63.200 0.043 0.000 1.224 9 S HN -0.220 7.772 8.310 -0.466 0.038 0.542 10 H N 8.008 126.921 119.070 -0.261 0.000 3.342 10 H HA -0.338 4.020 4.556 -0.330 0.000 0.237 10 H C -0.088 175.153 175.328 -0.144 0.000 1.044 10 H CA 1.937 57.841 56.048 -0.240 0.000 1.436 10 H CB -0.751 28.900 29.762 -0.184 0.000 1.569 10 H HN 0.202 8.460 8.280 -0.037 0.000 0.507 11 M N 1.698 121.235 119.600 -0.105 0.000 7.319 11 M HA -0.585 3.898 4.480 0.003 0.000 0.157 11 M C 0.092 176.396 176.300 0.006 0.000 0.480 11 M CA 0.999 56.292 55.300 -0.012 0.000 1.311 11 M CB -0.605 32.012 32.600 0.029 0.000 0.421 11 M HN -0.090 8.028 8.290 -0.286 0.000 0.190 12 A N -3.908 118.926 122.820 0.023 0.000 1.693 12 A HA -0.415 3.920 4.320 0.024 0.000 0.227 12 A C -1.009 176.600 177.584 0.041 0.000 0.457 12 A CA 2.274 54.328 52.037 0.027 0.000 1.106 12 A CB -1.726 17.288 19.000 0.024 0.000 1.453 12 A HN 0.507 8.671 8.150 0.023 0.000 0.714 13 A N -0.450 122.400 122.820 0.051 0.000 1.940 13 A HA -0.297 4.070 4.320 0.079 0.000 0.219 13 A C 1.120 178.757 177.584 0.088 0.000 1.176 13 A CA 2.384 54.469 52.037 0.081 0.000 0.631 13 A CB -0.125 18.937 19.000 0.102 0.000 0.814 13 A HN -0.017 8.063 8.150 0.035 0.091 0.446 14 A N -1.690 121.185 122.820 0.091 0.000 1.832 14 A HA -0.151 4.204 4.320 0.058 0.000 0.214 14 A C 1.123 178.730 177.584 0.038 0.000 1.200 14 A CA 1.429 53.505 52.037 0.066 0.000 0.610 14 A CB -0.128 18.914 19.000 0.071 0.000 0.842 14 A HN -0.020 8.172 8.150 0.096 0.015 0.444 15 M N 0.148 119.767 119.600 0.031 0.000 2.725 15 M HA 0.063 4.688 4.480 0.018 -0.134 0.322 15 M C -0.894 175.421 176.300 0.025 0.000 1.393 15 M CA -0.583 54.729 55.300 0.021 0.000 1.452 15 M CB -0.936 31.671 32.600 0.011 0.000 1.242 15 M HN -0.184 8.127 8.290 0.035 0.000 0.487 16 A N 4.748 127.586 122.820 0.030 0.000 2.138 16 A HA 0.190 4.526 4.320 0.027 0.000 0.203 16 A C -0.264 177.336 177.584 0.026 0.000 1.286 16 A CA -0.209 51.847 52.037 0.031 0.000 0.929 16 A CB 1.187 20.213 19.000 0.043 0.000 0.975 16 A HN -0.276 7.893 8.150 0.031 0.000 0.480 17 N N 0.729 119.445 118.700 0.026 0.000 2.470 17 N HA -0.069 4.685 4.740 0.023 0.000 0.268 17 N C 0.978 176.498 175.510 0.016 0.000 1.136 17 N CA -0.121 52.942 53.050 0.022 0.000 0.961 17 N CB 0.958 39.459 38.487 0.023 0.000 1.067 17 N HN -0.116 8.280 8.380 0.027 0.000 0.468 18 N N 5.661 124.369 118.700 0.014 0.000 2.289 18 N HA -0.187 4.559 4.740 0.010 0.000 0.184 18 N C 0.290 175.806 175.510 0.009 0.000 1.016 18 N CA 2.224 55.280 53.050 0.011 0.000 0.872 18 N CB -0.484 38.009 38.487 0.010 0.000 0.973 18 N HN 0.437 8.826 8.380 0.015 0.000 0.433 19 L N -2.337 118.892 121.223 0.010 0.000 2.513 19 L HA 0.100 4.445 4.340 0.008 0.000 0.222 19 L C -0.434 176.441 176.870 0.009 0.000 1.096 19 L CA 0.015 54.860 54.840 0.009 0.000 0.857 19 L CB 0.725 42.789 42.059 0.009 0.000 1.026 19 L HN -0.614 7.802 8.230 0.012 -0.179 0.469 20 Q N -1.232 118.574 119.800 0.010 0.000 2.397 20 Q HA -0.319 4.028 4.340 0.011 0.000 0.339 20 Q C -0.283 175.723 176.000 0.009 0.000 1.314 20 Q CA 0.362 56.171 55.803 0.009 0.000 0.927 20 Q CB -1.018 27.724 28.738 0.006 0.000 1.037 20 Q HN -0.447 7.859 8.270 0.012 -0.029 0.305 21 K N 1.908 122.315 120.400 0.011 0.000 2.097 21 K HA -0.161 4.165 4.320 0.010 0.000 0.206 21 K C 0.197 176.801 176.600 0.007 0.000 1.049 21 K CA 1.530 57.824 56.287 0.010 0.000 0.933 21 K CB 0.338 32.846 32.500 0.014 0.000 0.717 21 K HN 0.288 8.546 8.250 0.014 0.000 0.442 22 G N -2.381 106.423 108.800 0.006 0.000 2.911 22 G HA2 0.241 4.203 3.960 0.004 0.000 0.299 22 G HA3 0.241 4.202 3.960 0.002 0.000 0.299 22 G C -1.509 173.392 174.900 0.001 0.000 1.283 22 G CA -0.574 44.527 45.100 0.003 0.000 0.805 22 G HN -0.274 8.003 8.290 0.006 0.016 0.548 23 S N -1.262 114.438 115.700 -0.001 0.000 3.633 23 S HA -0.407 4.062 4.470 -0.003 0.000 0.637 23 S C 0.376 174.976 174.600 -0.000 0.000 2.289 23 S CA 1.201 59.399 58.200 -0.004 0.000 2.476 23 S CB -0.049 63.145 63.200 -0.010 0.000 0.330 23 S HN 0.216 8.526 8.310 -0.001 0.000 1.787 24 A N -1.512 121.306 122.820 -0.003 0.000 3.930 24 A HA -0.200 4.116 4.320 -0.007 0.000 0.267 24 A C 0.946 178.534 177.584 0.008 0.000 0.971 24 A CA 0.945 52.981 52.037 -0.001 0.000 1.197 24 A CB -1.360 17.640 19.000 -0.001 0.000 1.073 24 A HN 0.471 8.617 8.150 -0.008 0.000 0.871 25 G N -1.364 107.444 108.800 0.013 0.000 2.620 25 G HA2 -0.031 3.942 3.960 0.023 0.000 0.200 25 G HA3 -0.031 3.942 3.960 0.022 0.000 0.200 25 G C -2.490 172.432 174.900 0.037 0.000 1.710 25 G CA -0.274 44.840 45.100 0.023 0.000 0.919 25 G HN 0.197 8.378 8.290 0.010 0.115 0.455 26 P HA 0.009 4.611 4.420 0.093 -0.126 0.276 26 P C -1.571 175.774 177.300 0.074 0.000 1.252 26 P CA -0.485 62.658 63.100 0.071 0.000 0.802 26 P CB 1.318 33.055 31.700 0.063 0.000 1.035 27 M N 0.448 120.119 119.600 0.118 0.000 2.421 27 M HA 0.272 4.804 4.480 0.087 0.000 0.287 27 M C -2.447 173.970 176.300 0.195 0.000 1.183 27 M CA 0.181 55.551 55.300 0.117 0.000 0.916 27 M CB 4.455 37.097 32.600 0.069 0.000 1.701 27 M HN 0.460 8.849 8.290 0.164 0.000 0.470 28 R N 6.024 126.634 120.500 0.183 0.000 2.437 28 R HA 0.583 5.262 4.340 0.285 -0.167 0.310 28 R C -1.541 174.932 176.300 0.287 0.000 0.955 28 R CA -1.050 55.196 56.100 0.243 0.000 0.851 28 R CB 1.924 32.340 30.300 0.193 0.000 1.161 28 R HN 0.318 8.675 8.270 0.145 0.000 0.446 29 L N 4.342 125.758 121.223 0.321 0.000 2.344 29 L HA 0.303 4.800 4.340 0.262 0.000 0.272 29 L C -1.717 175.308 176.870 0.258 0.000 1.035 29 L CA -1.295 53.711 54.840 0.277 0.000 0.807 29 L CB 2.654 44.870 42.059 0.261 0.000 1.237 29 L HN 0.808 9.144 8.230 0.351 0.105 0.442 30 Y N 4.477 124.794 120.300 0.028 0.000 2.417 30 Y HA 0.284 4.676 4.550 -0.472 -0.126 0.336 30 Y C -2.059 173.747 175.900 -0.157 0.000 0.961 30 Y CA -1.955 56.006 58.100 -0.232 0.000 1.215 30 Y CB 0.935 39.240 38.460 -0.259 0.000 1.120 30 Y HN 0.769 9.205 8.280 0.259 0.000 0.499 31 V N 9.847 129.428 119.914 -0.554 0.000 2.398 31 V HA 0.567 4.735 4.120 -0.254 -0.200 0.286 31 V C -1.266 174.500 176.094 -0.548 0.000 1.026 31 V CA -1.317 60.747 62.300 -0.393 0.000 0.868 31 V CB 1.379 33.096 31.823 -0.177 0.000 0.982 31 V HN 0.846 8.714 8.190 -0.536 0.000 0.443 32 G N 5.158 113.713 108.800 -0.408 0.000 2.938 32 G HA2 0.637 4.615 3.960 -0.240 0.000 0.308 32 G HA3 0.637 4.436 3.960 -0.269 0.000 0.308 32 G C -1.437 173.391 174.900 -0.121 0.000 1.422 32 G CA -0.690 44.249 45.100 -0.267 0.000 1.071 32 G HN 0.784 8.781 8.290 -0.294 0.116 0.530 33 S N 3.286 118.914 115.700 -0.121 0.000 2.857 33 S HA 0.090 4.507 4.470 -0.087 0.000 0.238 33 S C -0.868 173.621 174.600 -0.186 0.000 0.875 33 S CA 0.041 58.171 58.200 -0.118 0.000 1.368 33 S CB 1.515 64.660 63.200 -0.093 0.000 1.238 33 S HN 0.086 8.306 8.310 -0.150 0.000 0.635 34 L N 4.185 125.300 121.223 -0.179 0.000 2.395 34 L HA 0.126 4.352 4.340 -0.190 0.000 0.268 34 L C -0.447 176.322 176.870 -0.169 0.000 1.223 34 L CA -0.694 54.031 54.840 -0.192 0.000 1.093 34 L CB -1.630 40.307 42.059 -0.204 0.000 1.349 34 L HN 0.021 8.053 8.230 -0.171 0.096 0.427 35 H N 2.209 121.232 119.070 -0.078 0.000 2.998 35 H HA 0.029 4.496 4.556 -0.149 0.000 0.241 35 H C -0.258 175.159 175.328 0.149 0.000 1.852 35 H CA -1.310 54.737 56.048 -0.002 0.000 1.419 35 H CB -1.995 27.831 29.762 0.106 0.000 1.793 35 H HN 0.124 8.205 8.280 -0.331 0.000 0.553 36 F N -2.275 117.737 119.950 0.102 0.000 2.935 36 F HA -0.424 4.110 4.527 0.012 0.000 0.317 36 F C -0.951 174.887 175.800 0.062 0.000 0.699 36 F CA 1.334 59.363 58.000 0.049 0.000 1.127 36 F CB -2.013 37.000 39.000 0.021 0.000 1.491 36 F HN 0.072 8.085 8.300 -0.373 0.063 0.337 37 N N -2.102 116.734 118.700 0.227 0.000 2.011 37 N HA 0.001 4.819 4.740 0.130 0.000 0.228 37 N C -1.398 174.165 175.510 0.088 0.000 1.378 37 N CA 0.082 53.231 53.050 0.165 0.000 0.852 37 N CB 0.835 39.447 38.487 0.209 0.000 1.111 37 N HN -0.294 8.148 8.380 0.217 0.068 0.497 38 I N 1.824 122.416 120.570 0.037 0.000 2.301 38 I HA 0.039 4.217 4.170 0.012 0.000 0.292 38 I C -0.769 175.333 176.117 -0.026 0.000 1.046 38 I CA -0.877 60.417 61.300 -0.011 0.000 1.282 38 I CB -0.060 37.901 38.000 -0.065 0.000 1.409 38 I HN -0.409 7.821 8.210 0.033 0.000 0.484 39 T N 2.122 116.669 114.554 -0.011 0.000 2.897 39 T HA 0.299 4.630 4.350 -0.032 0.000 0.278 39 T C 0.931 175.607 174.700 -0.039 0.000 0.981 39 T CA -2.421 59.666 62.100 -0.022 0.000 0.973 39 T CB 2.765 71.630 68.868 -0.005 0.000 1.092 39 T HN -0.276 7.968 8.240 0.006 0.000 0.543 40 E N 1.300 121.471 120.200 -0.049 0.000 2.097 40 E HA -0.489 3.802 4.350 -0.099 0.000 0.196 40 E C 1.589 178.156 176.600 -0.056 0.000 1.000 40 E CA 4.219 60.578 56.400 -0.069 0.000 0.804 40 E CB -0.459 29.204 29.700 -0.062 0.000 0.740 40 E HN 0.584 8.919 8.360 -0.042 0.000 0.454 41 D N -1.033 119.351 120.400 -0.027 0.000 2.144 41 D HA -0.243 4.389 4.640 -0.015 0.000 0.199 41 D C 2.099 178.407 176.300 0.014 0.000 0.984 41 D CA 3.238 57.233 54.000 -0.008 0.000 0.834 41 D CB -0.550 40.250 40.800 0.001 0.000 0.955 41 D HN 0.266 8.612 8.370 -0.023 0.010 0.465 42 M N -0.796 118.816 119.600 0.020 0.000 2.067 42 M HA -0.306 4.212 4.480 0.063 0.000 0.260 42 M C 2.282 178.634 176.300 0.086 0.000 1.069 42 M CA 2.398 57.730 55.300 0.053 0.000 1.117 42 M CB -0.754 31.876 32.600 0.050 0.000 1.334 42 M HN -0.838 7.457 8.290 0.008 0.000 0.407 43 L N -1.616 119.630 121.223 0.039 0.000 1.971 43 L HA -0.527 3.925 4.340 0.187 0.000 0.215 43 L C 2.247 179.158 176.870 0.069 0.000 1.072 43 L CA 3.286 58.138 54.840 0.020 0.000 0.758 43 L CB -0.781 41.150 42.059 -0.214 0.000 0.889 43 L HN -0.324 7.904 8.230 -0.004 0.000 0.433 44 R N -1.245 119.236 120.500 -0.031 0.000 2.091 44 R HA -0.413 3.907 4.340 -0.033 0.000 0.238 44 R C 2.414 178.793 176.300 0.132 0.000 1.136 44 R CA 3.601 59.706 56.100 0.007 0.000 0.959 44 R CB -0.290 29.982 30.300 -0.046 0.000 0.856 44 R HN 0.298 8.527 8.270 -0.069 0.000 0.437 45 G N -2.455 106.412 108.800 0.112 0.000 2.448 45 G HA2 -0.219 3.796 3.960 0.091 0.000 0.219 45 G HA3 -0.219 3.795 3.960 0.090 0.000 0.219 45 G C 0.702 175.697 174.900 0.159 0.000 1.127 45 G CA 1.759 46.928 45.100 0.114 0.000 0.766 45 G HN 0.177 8.409 8.290 0.079 0.106 0.552 46 I N -0.232 120.486 120.570 0.246 0.000 2.584 46 I HA -0.170 4.074 4.170 0.122 0.000 0.255 46 I C 0.661 176.980 176.117 0.337 0.000 1.145 46 I CA 1.974 63.417 61.300 0.238 0.000 1.462 46 I CB 0.479 38.623 38.000 0.239 0.000 1.102 46 I HN -0.767 7.486 8.210 0.274 0.122 0.433 47 F N -2.057 118.025 119.950 0.219 0.000 2.387 47 F HA -0.059 4.743 4.527 0.459 0.000 0.294 47 F C 2.180 178.248 175.800 0.446 0.000 1.093 47 F CA 2.128 60.350 58.000 0.370 0.000 1.420 47 F CB 0.223 39.424 39.000 0.335 0.000 1.086 47 F HN -0.376 8.263 8.300 0.719 0.093 0.531 48 E N -1.070 119.380 120.200 0.416 0.000 2.110 48 E HA -0.198 4.340 4.350 0.314 0.000 0.193 48 E C -0.413 176.313 176.600 0.210 0.000 0.988 48 E CA 3.141 59.705 56.400 0.273 0.000 0.804 48 E CB -1.604 28.182 29.700 0.144 0.000 0.745 48 E HN -0.095 8.478 8.360 0.354 0.000 0.458 49 P HA -0.170 4.222 4.420 -0.047 0.000 0.218 49 P C -0.113 177.106 177.300 -0.136 0.000 1.146 49 P CA 1.737 64.803 63.100 -0.056 0.000 0.820 49 P CB -0.154 31.437 31.700 -0.182 0.000 0.778 50 F N -4.004 115.970 119.950 0.040 0.000 2.179 50 F HA -0.063 4.456 4.527 -0.014 0.000 0.292 50 F C 1.147 176.992 175.800 0.075 0.000 1.089 50 F CA 2.305 60.320 58.000 0.026 0.000 1.295 50 F CB 0.974 39.969 39.000 -0.009 0.000 1.041 50 F HN -0.466 7.945 8.300 0.426 0.144 0.487 51 G N -2.907 106.109 108.800 0.360 0.000 3.504 51 G HA2 0.131 4.200 3.960 0.181 0.000 0.157 51 G HA3 0.131 4.273 3.960 0.302 0.000 0.157 51 G C -2.295 172.750 174.900 0.241 0.000 1.245 51 G CA 0.535 45.797 45.100 0.271 0.000 1.410 51 G HN -0.737 7.758 8.290 0.459 0.070 0.731 52 R N 0.034 120.700 120.500 0.277 0.000 2.634 52 R HA 0.151 4.545 4.340 0.091 0.000 0.263 52 R C -2.308 173.954 176.300 -0.063 0.000 1.060 52 R CA -0.346 55.820 56.100 0.110 0.000 0.898 52 R CB 2.817 33.161 30.300 0.074 0.000 1.253 52 R HN -0.027 8.499 8.270 0.427 0.000 0.461 53 I N 3.771 124.209 120.570 -0.221 0.000 2.377 53 I HA 0.244 3.991 4.170 -0.705 0.000 0.293 53 I C -0.077 175.908 176.117 -0.221 0.000 0.987 53 I CA -1.190 59.844 61.300 -0.444 0.000 1.185 53 I CB 1.255 38.944 38.000 -0.518 0.000 1.341 53 I HN 0.571 8.706 8.210 -0.124 0.000 0.455 54 E N 7.530 127.618 120.200 -0.186 0.000 2.051 54 E HA -0.041 4.267 4.350 -0.070 0.000 0.189 54 E C 0.338 176.883 176.600 -0.092 0.000 0.979 54 E CA 1.400 57.743 56.400 -0.094 0.000 0.803 54 E CB 0.908 30.578 29.700 -0.050 0.000 0.761 54 E HN 0.337 8.557 8.360 -0.234 0.000 0.451 55 S N -3.292 112.343 115.700 -0.109 0.000 2.533 55 S HA 0.259 4.681 4.470 -0.080 0.000 0.271 55 S C -2.117 172.424 174.600 -0.098 0.000 1.143 55 S CA -0.574 57.576 58.200 -0.083 0.000 0.891 55 S CB 2.570 65.743 63.200 -0.046 0.000 1.105 55 S HN -0.706 7.524 8.310 -0.134 0.000 0.468 56 I N 2.809 123.327 120.570 -0.087 0.000 2.382 56 I HA 0.216 4.331 4.170 -0.091 0.000 0.286 56 I C -0.811 175.288 176.117 -0.031 0.000 1.002 56 I CA -0.631 60.618 61.300 -0.085 0.000 1.135 56 I CB 1.177 39.101 38.000 -0.126 0.000 1.288 56 I HN 0.647 8.811 8.210 -0.076 0.000 0.448 57 Q N 8.129 127.943 119.800 0.024 0.000 2.394 57 Q HA 0.360 4.719 4.340 0.031 0.000 0.259 57 Q C -1.820 174.240 176.000 0.101 0.000 1.021 57 Q CA -1.913 53.930 55.803 0.068 0.000 0.805 57 Q CB 0.754 29.554 28.738 0.104 0.000 1.226 57 Q HN 0.702 8.999 8.270 0.045 0.000 0.476 58 L N 3.554 124.798 121.223 0.035 0.000 2.343 58 L HA 0.127 4.464 4.340 -0.004 0.000 0.275 58 L C -0.584 176.295 176.870 0.014 0.000 1.056 58 L CA -0.907 53.931 54.840 -0.003 0.000 0.804 58 L CB 1.155 43.175 42.059 -0.065 0.000 1.203 58 L HN 0.440 8.677 8.230 0.012 0.000 0.440 59 M N 2.963 122.550 119.600 -0.022 0.000 2.077 59 M HA 0.232 4.736 4.480 0.040 0.000 0.348 59 M C -1.486 174.709 176.300 -0.175 0.000 1.252 59 M CA -1.309 53.968 55.300 -0.039 0.000 1.096 59 M CB -1.452 31.163 32.600 0.025 0.000 1.568 59 M HN 0.178 8.427 8.290 -0.067 0.000 0.456 60 M N 0.675 120.216 119.600 -0.097 0.000 2.464 60 M HA 0.446 4.951 4.480 -0.177 -0.131 0.308 60 M C -1.425 174.843 176.300 -0.054 0.000 1.127 60 M CA -1.018 54.218 55.300 -0.106 0.000 0.913 60 M CB 3.576 36.133 32.600 -0.071 0.000 1.689 60 M HN 0.354 8.620 8.290 -0.040 0.000 0.445 61 D N 3.700 124.073 120.400 -0.045 0.000 2.429 61 D HA -0.037 4.604 4.640 0.002 0.000 0.253 61 D C 0.366 176.674 176.300 0.014 0.000 1.294 61 D CA 1.582 55.582 54.000 0.001 0.000 1.063 61 D CB -1.103 39.716 40.800 0.032 0.000 1.096 61 D HN 0.556 8.802 8.370 -0.070 0.082 0.516 62 S N 3.358 119.065 115.700 0.011 0.000 2.493 62 S HA -0.381 4.097 4.470 0.012 0.000 0.243 62 S C 0.640 175.251 174.600 0.018 0.000 0.991 62 S CA 3.096 61.304 58.200 0.014 0.000 0.957 62 S CB 0.190 63.397 63.200 0.013 0.000 0.756 62 S HN -0.133 8.164 8.310 0.009 0.019 0.521 63 E N -0.050 120.164 120.200 0.023 0.000 2.077 63 E HA -0.200 4.162 4.350 0.021 0.000 0.193 63 E C 0.710 177.325 176.600 0.025 0.000 0.989 63 E CA 1.886 58.300 56.400 0.024 0.000 0.800 63 E CB 0.194 29.911 29.700 0.029 0.000 0.746 63 E HN -0.190 8.115 8.360 0.023 0.069 0.452 64 T N -4.134 110.439 114.554 0.032 0.000 3.041 64 T HA 0.185 4.549 4.350 0.024 0.000 0.276 64 T C -0.065 174.656 174.700 0.036 0.000 0.948 64 T CA -0.840 61.280 62.100 0.032 0.000 0.885 64 T CB 1.371 70.262 68.868 0.038 0.000 1.175 64 T HN -0.533 7.728 8.240 0.036 0.000 0.529 65 G N 2.922 111.744 108.800 0.037 0.000 2.370 65 G HA2 -0.328 3.647 3.960 0.024 0.000 0.268 65 G HA3 -0.328 3.650 3.960 0.030 0.000 0.268 65 G C -0.991 173.943 174.900 0.058 0.000 1.122 65 G CA 0.254 45.375 45.100 0.035 0.000 0.963 65 G HN 0.069 8.284 8.290 0.034 0.095 0.500 66 R N -1.256 119.288 120.500 0.073 0.000 2.836 66 R HA 0.315 4.738 4.340 0.140 0.000 0.269 66 R C -1.602 174.697 176.300 -0.002 0.000 1.010 66 R CA -2.514 53.666 56.100 0.133 0.000 0.930 66 R CB 3.623 34.124 30.300 0.335 0.000 1.218 66 R HN -0.489 7.814 8.270 0.054 0.000 0.473 67 S N 1.690 117.323 115.700 -0.112 0.000 2.489 67 S HA 0.065 4.397 4.470 -0.229 0.000 0.277 67 S C 0.254 174.498 174.600 -0.594 0.000 1.230 67 S CA 0.844 58.856 58.200 -0.314 0.000 1.053 67 S CB 0.645 63.674 63.200 -0.285 0.000 0.955 67 S HN 0.314 8.625 8.310 0.002 0.000 0.488 68 K N 3.087 123.185 120.400 -0.504 0.000 2.155 68 K HA -0.044 4.095 4.320 -0.452 -0.090 0.203 68 K C 0.886 177.084 176.600 -0.670 0.000 1.052 68 K CA 1.366 57.308 56.287 -0.575 0.000 0.948 68 K CB 0.534 32.666 32.500 -0.613 0.000 0.728 68 K HN 0.331 8.332 8.250 -0.415 0.000 0.448 69 G N -4.638 103.760 108.800 -0.671 0.000 2.551 69 G HA2 -0.119 3.801 3.960 -0.362 0.000 0.186 69 G HA3 -0.119 3.671 3.960 -0.284 0.000 0.186 69 G C -1.803 172.919 174.900 -0.296 0.000 1.002 69 G CA -0.398 44.451 45.100 -0.419 0.000 0.723 69 G HN -0.329 7.574 8.290 -0.645 0.000 0.481 70 Y N -2.066 118.102 120.300 -0.219 0.000 2.553 70 Y HA 1.069 5.545 4.550 -0.418 -0.177 0.347 70 Y C -2.080 173.636 175.900 -0.305 0.000 1.019 70 Y CA -3.424 54.467 58.100 -0.349 0.000 1.032 70 Y CB 2.109 40.329 38.460 -0.399 0.000 1.284 70 Y HN -0.847 6.777 8.280 -1.094 0.000 0.466 71 G N -1.644 106.993 108.800 -0.271 0.000 2.704 71 G HA2 0.675 4.626 3.960 -0.015 0.000 0.293 71 G HA3 0.675 4.557 3.960 -0.131 0.000 0.293 71 G C -3.320 171.400 174.900 -0.299 0.000 1.421 71 G CA -0.687 44.306 45.100 -0.178 0.000 0.870 71 G HN 0.756 8.685 8.290 -0.426 0.106 0.492 72 F N -0.431 119.552 119.950 0.055 0.000 2.415 72 F HA 0.834 5.652 4.527 0.109 -0.226 0.348 72 F C -0.649 175.149 175.800 -0.004 0.000 1.119 72 F CA -1.296 56.749 58.000 0.075 0.000 1.069 72 F CB 2.396 41.465 39.000 0.115 0.000 1.124 72 F HN 0.800 9.226 8.300 0.350 0.085 0.472 73 I N 4.104 124.752 120.570 0.130 0.000 2.362 73 I HA 0.323 4.460 4.170 -0.055 0.000 0.289 73 I C -0.646 175.532 176.117 0.102 0.000 0.994 73 I CA -0.938 60.363 61.300 0.001 0.000 1.158 73 I CB 2.387 40.282 38.000 -0.176 0.000 1.315 73 I HN 0.880 9.183 8.210 0.154 0.000 0.451 74 T N 9.366 123.918 114.554 -0.003 0.000 2.733 74 T HA 0.371 4.957 4.350 0.189 -0.123 0.294 74 T C -0.979 173.694 174.700 -0.046 0.000 0.956 74 T CA 0.083 62.219 62.100 0.060 0.000 0.987 74 T CB 0.355 69.242 68.868 0.033 0.000 0.920 74 T HN 0.468 8.663 8.240 -0.075 0.000 0.470 75 F N 6.546 126.523 119.950 0.045 0.000 2.432 75 F HA 0.272 4.827 4.527 0.046 0.000 0.329 75 F C 0.792 176.614 175.800 0.038 0.000 1.076 75 F CA -0.774 57.254 58.000 0.047 0.000 1.018 75 F CB 2.044 41.081 39.000 0.061 0.000 1.201 75 F HN 0.849 9.441 8.300 0.487 0.000 0.489 76 S N 0.982 116.804 115.700 0.203 0.000 2.414 76 S HA -0.181 4.348 4.470 0.098 0.000 0.227 76 S C -0.701 173.977 174.600 0.130 0.000 1.022 76 S CA 2.313 60.589 58.200 0.127 0.000 0.958 76 S CB 0.664 63.915 63.200 0.085 0.000 0.797 76 S HN 0.507 8.934 8.310 0.195 0.000 0.493 77 D N -0.749 119.754 120.400 0.172 0.000 2.349 77 D HA 0.187 4.875 4.640 0.080 0.000 0.232 77 D C 0.593 176.937 176.300 0.074 0.000 1.071 77 D CA -0.884 53.182 54.000 0.110 0.000 0.832 77 D CB 1.785 42.648 40.800 0.104 0.000 1.086 77 D HN -0.540 7.984 8.370 0.255 0.000 0.504 78 S N 8.119 123.843 115.700 0.040 0.000 2.353 78 S HA -0.407 4.069 4.470 0.010 0.000 0.222 78 S C 1.710 176.284 174.600 -0.042 0.000 1.035 78 S CA 4.447 62.649 58.200 0.003 0.000 1.025 78 S CB -0.014 63.187 63.200 0.002 0.000 0.902 78 S HN 0.200 8.535 8.310 0.043 0.000 0.440 79 E N 2.930 123.114 120.200 -0.026 0.000 2.085 79 E HA -0.318 4.007 4.350 -0.043 0.000 0.194 79 E C 1.870 178.431 176.600 -0.064 0.000 0.994 79 E CA 3.042 59.421 56.400 -0.036 0.000 0.801 79 E CB -0.751 28.943 29.700 -0.010 0.000 0.743 79 E HN 0.125 8.481 8.360 -0.006 0.000 0.453 80 C N -1.010 118.257 119.300 -0.055 0.000 2.432 80 C HA -0.437 4.011 4.460 -0.020 0.000 0.277 80 C C 1.423 176.210 174.990 -0.338 0.000 1.249 80 C CA 4.788 63.758 59.018 -0.081 0.000 1.725 80 C CB -0.326 27.433 27.740 0.033 0.000 2.028 80 C HN 0.023 8.583 8.230 -0.018 -0.340 0.477 81 A N -0.365 122.166 122.820 -0.482 0.000 1.902 81 A HA -0.410 2.950 4.320 -1.599 0.000 0.217 81 A C 1.371 178.687 177.584 -0.446 0.000 1.181 81 A CA 3.362 54.910 52.037 -0.816 0.000 0.623 81 A CB -1.054 17.649 19.000 -0.495 0.000 0.818 81 A HN 0.012 7.997 8.150 -0.275 0.000 0.443 82 K N -1.601 118.654 120.400 -0.241 0.000 2.097 82 K HA -0.371 3.884 4.320 -0.110 0.000 0.206 82 K C 1.959 178.456 176.600 -0.172 0.000 1.049 82 K CA 3.447 59.646 56.287 -0.147 0.000 0.933 82 K CB -0.198 32.250 32.500 -0.086 0.000 0.717 82 K HN 0.253 8.384 8.250 -0.198 0.000 0.442 83 K N -0.953 119.333 120.400 -0.190 0.000 2.025 83 K HA -0.290 3.977 4.320 -0.089 0.000 0.207 83 K C 2.042 178.414 176.600 -0.381 0.000 1.049 83 K CA 3.184 59.379 56.287 -0.154 0.000 0.933 83 K CB -0.070 32.421 32.500 -0.014 0.000 0.714 83 K HN -0.180 7.880 8.250 -0.182 0.080 0.438 84 A N -0.204 122.160 122.820 -0.760 0.000 1.883 84 A HA -0.355 2.495 4.320 -2.451 0.000 0.217 84 A C 1.657 178.799 177.584 -0.736 0.000 1.186 84 A CA 3.284 54.509 52.037 -1.353 0.000 0.624 84 A CB -0.614 17.642 19.000 -1.241 0.000 0.822 84 A HN -0.000 7.769 8.150 -0.635 0.000 0.444 85 L N -1.483 119.496 121.223 -0.408 0.000 1.989 85 L HA -0.457 3.796 4.340 -0.145 0.000 0.211 85 L C 1.754 178.531 176.870 -0.154 0.000 1.071 85 L CA 3.354 58.080 54.840 -0.190 0.000 0.749 85 L CB -0.145 41.867 42.059 -0.078 0.000 0.890 85 L HN 0.196 8.180 8.230 -0.410 0.000 0.431 86 E N -2.113 118.001 120.200 -0.144 0.000 2.153 86 E HA -0.365 3.960 4.350 -0.041 0.000 0.194 86 E C 1.938 178.499 176.600 -0.064 0.000 0.988 86 E CA 2.560 58.915 56.400 -0.074 0.000 0.811 86 E CB 0.099 29.767 29.700 -0.053 0.000 0.746 86 E HN -0.011 8.062 8.360 -0.179 0.180 0.466 87 Q N -3.926 115.810 119.800 -0.107 0.000 2.259 87 Q HA -0.073 4.264 4.340 -0.004 0.000 0.201 87 Q C 1.513 177.469 176.000 -0.072 0.000 0.938 87 Q CA 2.154 57.932 55.803 -0.042 0.000 0.872 87 Q CB 1.449 30.236 28.738 0.082 0.000 0.971 87 Q HN -0.340 7.787 8.270 -0.201 0.022 0.494 88 L N -4.401 116.706 121.223 -0.192 0.000 2.375 88 L HA 0.018 4.283 4.340 -0.124 0.000 0.215 88 L C 0.124 176.990 176.870 -0.006 0.000 1.108 88 L CA 0.374 55.113 54.840 -0.169 0.000 0.830 88 L CB 0.567 42.361 42.059 -0.442 0.000 0.959 88 L HN -0.081 7.970 8.230 -0.298 0.000 0.457 89 N N -0.088 118.597 118.700 -0.025 0.000 2.423 89 N HA -0.266 4.703 4.740 0.031 -0.210 0.275 89 N C 0.914 176.451 175.510 0.046 0.000 1.283 89 N CA 1.830 54.890 53.050 0.017 0.000 0.932 89 N CB -0.986 37.501 38.487 0.001 0.000 1.185 89 N HN -0.495 7.841 8.380 -0.074 0.000 0.483 90 G N 5.157 113.997 108.800 0.067 0.000 2.211 90 G HA2 -0.301 3.681 3.960 0.036 0.000 0.201 90 G HA3 -0.301 3.691 3.960 0.054 0.000 0.201 90 G C -0.622 174.335 174.900 0.095 0.000 0.997 90 G CA -0.329 44.809 45.100 0.062 0.000 0.652 90 G HN 0.590 8.805 8.290 0.070 0.118 0.500 91 F N 4.397 124.338 119.950 -0.016 0.000 2.538 91 F HA -0.040 4.484 4.527 -0.005 0.000 0.371 91 F C -1.376 174.422 175.800 -0.005 0.000 1.087 91 F CA 0.006 58.001 58.000 -0.009 0.000 1.250 91 F CB 1.342 40.333 39.000 -0.015 0.000 1.110 91 F HN -0.329 7.948 8.300 0.247 0.171 0.570 92 E N 7.124 126.880 120.200 -0.740 0.000 1.996 92 E HA -0.043 4.222 4.350 -0.376 -0.141 0.280 92 E C -1.518 174.501 176.600 -0.969 0.000 1.092 92 E CA -0.796 55.227 56.400 -0.627 0.000 0.862 92 E CB -0.473 29.018 29.700 -0.348 0.000 1.066 92 E HN -0.009 7.965 8.360 -0.643 0.000 0.396 93 L N 4.191 125.061 121.223 -0.590 0.000 2.115 93 L HA 0.068 4.189 4.340 -0.367 0.000 0.200 93 L C 0.655 177.438 176.870 -0.145 0.000 1.094 93 L CA 1.909 56.579 54.840 -0.283 0.000 0.769 93 L CB 0.875 42.962 42.059 0.047 0.000 0.931 93 L HN -0.297 7.714 8.230 -0.366 0.000 0.455 94 A N -1.250 121.494 122.820 -0.126 0.000 3.163 94 A HA 0.240 4.565 4.320 0.008 0.000 0.283 94 A C 0.057 177.658 177.584 0.029 0.000 1.412 94 A CA -0.935 51.075 52.037 -0.044 0.000 1.053 94 A CB -1.148 17.760 19.000 -0.153 0.000 1.082 94 A HN 0.022 8.073 8.150 -0.166 0.000 0.639 95 G N -1.770 107.007 108.800 -0.038 0.000 2.198 95 G HA2 -0.263 3.665 3.960 -0.053 0.000 0.260 95 G HA3 -0.263 3.716 3.960 0.031 0.000 0.260 95 G C -1.163 173.731 174.900 -0.009 0.000 1.025 95 G CA 0.278 45.368 45.100 -0.015 0.000 0.769 95 G HN -0.596 7.555 8.290 -0.100 0.079 0.507 96 R N -0.491 119.972 120.500 -0.063 0.000 2.535 96 R HA 0.262 4.589 4.340 -0.022 0.000 0.274 96 R C -2.833 173.411 176.300 -0.093 0.000 1.090 96 R CA -2.717 53.354 56.100 -0.049 0.000 0.930 96 R CB 2.318 32.608 30.300 -0.016 0.000 1.223 96 R HN -0.482 7.692 8.270 -0.120 0.025 0.441 97 P HA -0.123 4.360 4.420 -0.074 -0.107 0.267 97 P C -1.464 175.822 177.300 -0.025 0.000 1.201 97 P CA 0.206 63.277 63.100 -0.049 0.000 0.775 97 P CB 0.554 32.242 31.700 -0.019 0.000 0.854 98 M N 3.651 123.263 119.600 0.021 0.000 2.069 98 M HA 0.085 4.582 4.480 0.029 0.000 0.349 98 M C -1.030 175.292 176.300 0.036 0.000 1.194 98 M CA -1.339 53.997 55.300 0.059 0.000 1.081 98 M CB 0.838 33.543 32.600 0.176 0.000 1.500 98 M HN -0.313 7.902 8.290 0.036 0.097 0.438 99 K N 9.280 129.678 120.400 -0.003 0.000 2.250 99 K HA 0.163 4.488 4.320 0.009 0.000 0.285 99 K C -1.721 174.861 176.600 -0.031 0.000 1.097 99 K CA -1.471 54.809 56.287 -0.012 0.000 0.913 99 K CB -0.898 31.591 32.500 -0.018 0.000 1.179 99 K HN -0.004 8.232 8.250 -0.024 0.000 0.462 100 V N 5.573 125.494 119.914 0.013 0.000 2.326 100 V HA 0.653 5.051 4.120 0.005 -0.275 0.281 100 V C -0.194 175.929 176.094 0.048 0.000 1.015 100 V CA -1.484 60.837 62.300 0.034 0.000 0.823 100 V CB 1.018 32.879 31.823 0.063 0.000 1.009 100 V HN -0.219 7.983 8.190 0.020 0.000 0.436 101 G N 4.421 113.279 108.800 0.097 0.000 2.498 101 G HA2 0.496 4.429 3.960 -0.044 0.000 0.312 101 G HA3 0.496 4.454 3.960 -0.004 0.000 0.312 101 G C -1.344 173.595 174.900 0.064 0.000 1.230 101 G CA -1.656 43.456 45.100 0.021 0.000 0.968 101 G HN 0.299 8.684 8.290 0.159 0.000 0.481 102 H N 1.392 120.519 119.070 0.095 0.000 2.989 102 H HA 0.165 4.791 4.556 0.117 0.000 0.284 102 H C 0.419 175.809 175.328 0.102 0.000 1.440 102 H CA -2.279 53.826 56.048 0.094 0.000 1.209 102 H CB -2.539 27.255 29.762 0.053 0.000 1.453 102 H HN 0.524 8.524 8.280 -0.468 0.000 0.550 103 V N -2.430 117.577 119.914 0.156 0.000 0.643 103 V HA -0.558 3.612 4.120 0.084 0.000 0.092 103 V C 0.177 176.307 176.094 0.060 0.000 1.388 103 V CA 3.830 66.216 62.300 0.143 0.000 3.247 103 V CB -1.021 30.951 31.823 0.248 0.000 0.496 103 V HN -0.024 8.137 8.190 0.146 0.117 0.497 104 T N 1.392 116.035 114.554 0.148 0.000 2.780 104 T HA 0.074 4.457 4.350 0.055 0.000 0.294 104 T C -0.499 174.316 174.700 0.192 0.000 0.949 104 T CA 0.317 62.489 62.100 0.121 0.000 1.074 104 T CB 0.693 69.608 68.868 0.080 0.000 0.910 104 T HN -0.234 8.101 8.240 0.214 0.033 0.501 105 E N 6.628 126.882 120.200 0.091 0.000 3.293 105 E HA 0.187 4.633 4.350 0.160 0.000 0.218 105 E C -1.465 175.057 176.600 -0.131 0.000 1.112 105 E CA 1.069 57.506 56.400 0.061 0.000 1.642 105 E CB 2.187 31.904 29.700 0.028 0.000 1.630 105 E HN 0.449 8.834 8.360 0.041 0.000 0.820 106 R N -1.897 118.543 120.500 -0.100 0.000 2.772 106 R HA 0.469 4.567 4.340 -0.404 0.000 0.358 106 R C 0.619 176.883 176.300 -0.059 0.000 1.143 106 R CA -0.828 55.168 56.100 -0.174 0.000 1.153 106 R CB -0.653 29.611 30.300 -0.059 0.000 1.329 106 R HN 0.051 8.298 8.270 -0.039 0.000 0.615 107 T N -1.547 113.016 114.554 0.015 0.000 2.595 107 T HA -0.266 4.100 4.350 0.028 0.000 0.264 107 T C 0.511 175.245 174.700 0.056 0.000 1.058 107 T CA 2.085 64.218 62.100 0.055 0.000 1.166 107 T CB 0.070 68.996 68.868 0.097 0.000 0.863 107 T HN -0.057 8.218 8.240 0.059 0.000 0.415 108 D N 0.000 120.434 120.400 0.057 0.000 6.856 108 D HA 0.000 4.684 4.640 0.073 0.000 0.175 108 D CA 0.000 54.025 54.000 0.042 0.000 0.868 108 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 108 D HN 0.000 8.424 8.370 0.089 0.000 0.683