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 2b3a_1_A DATA FIRST_RESID 11 DATA SEQUENCE DCCIIRVSLD VDNGNMYKSI LVTSQDKAPA VIRKAMDKHN LEEEEPEDYE DATA SEQUENCE LLQILSDDRK LKIPENANVF YAMNSTANYD FVLKKRT 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 11 D HA 0.000 4.689 4.640 0.081 0.000 0.175 11 D C 0.000 176.366 176.300 0.109 0.000 2.045 11 D CA 0.000 54.030 54.000 0.050 0.000 0.868 11 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 12 C N -2.049 117.379 119.300 0.214 0.000 3.312 12 C HA 0.595 5.352 4.460 0.228 -0.160 0.332 12 C C -2.306 172.773 174.990 0.148 0.000 1.340 12 C CA -0.796 58.335 59.018 0.188 0.000 1.265 12 C CB 3.392 31.174 27.740 0.070 0.000 1.563 12 C HN 0.229 8.602 8.230 0.238 0.000 0.471 13 C N 0.102 119.421 119.300 0.032 0.000 2.985 13 C HA 0.355 4.704 4.460 -0.185 0.000 0.314 13 C C -2.388 172.507 174.990 -0.159 0.000 1.215 13 C CA -2.041 56.878 59.018 -0.165 0.000 1.414 13 C CB 3.075 30.567 27.740 -0.412 0.000 1.842 13 C HN 0.585 8.857 8.230 0.070 0.000 0.477 14 I N 5.894 126.314 120.570 -0.250 0.000 2.339 14 I HA 0.341 4.428 4.170 -0.138 0.000 0.290 14 I C -0.968 174.953 176.117 -0.327 0.000 0.994 14 I CA -1.622 59.539 61.300 -0.233 0.000 1.191 14 I CB -0.417 37.453 38.000 -0.216 0.000 1.343 14 I HN 0.228 8.239 8.210 -0.332 0.000 0.458 15 I N 0.610 121.096 120.570 -0.140 0.000 2.892 15 I HA 0.602 4.817 4.170 0.076 0.000 0.306 15 I C -2.420 173.774 176.117 0.128 0.000 1.078 15 I CA -2.774 58.533 61.300 0.012 0.000 1.032 15 I CB 4.039 41.983 38.000 -0.094 0.000 1.229 15 I HN 0.394 8.543 8.210 -0.101 0.000 0.435 16 R N 1.426 122.117 120.500 0.318 0.000 2.664 16 R HA 0.400 4.860 4.340 0.200 0.000 0.286 16 R C -1.637 174.830 176.300 0.278 0.000 0.967 16 R CA -1.626 54.640 56.100 0.276 0.000 0.933 16 R CB 3.491 33.974 30.300 0.305 0.000 1.146 16 R HN -0.147 8.432 8.270 0.514 0.000 0.468 17 V N 4.918 124.970 119.914 0.230 0.000 2.656 17 V HA 0.787 5.253 4.120 0.219 -0.215 0.307 17 V C -1.692 174.553 176.094 0.252 0.000 1.051 17 V CA -1.422 61.004 62.300 0.211 0.000 0.893 17 V CB 3.432 35.363 31.823 0.180 0.000 0.999 17 V HN 0.791 9.119 8.190 0.229 0.000 0.426 18 S N 4.093 119.879 115.700 0.144 0.000 2.627 18 S HA 0.437 5.074 4.470 0.279 0.000 0.283 18 S C -2.372 172.188 174.600 -0.067 0.000 1.127 18 S CA -1.529 56.757 58.200 0.143 0.000 0.863 18 S CB 2.744 66.048 63.200 0.173 0.000 1.121 18 S HN 0.926 9.195 8.310 0.103 0.103 0.479 19 L N -0.752 120.397 121.223 -0.124 0.000 2.330 19 L HA 0.296 4.511 4.340 -0.208 0.000 0.271 19 L C -0.805 176.033 176.870 -0.053 0.000 1.013 19 L CA -0.675 54.057 54.840 -0.180 0.000 0.816 19 L CB 2.472 44.353 42.059 -0.297 0.000 1.287 19 L HN -0.055 8.143 8.230 -0.053 0.000 0.435 20 D N 1.304 121.688 120.400 -0.026 0.000 2.162 20 D HA -0.109 4.538 4.640 0.012 0.000 0.205 20 D C 1.614 177.922 176.300 0.014 0.000 0.964 20 D CA 2.683 56.687 54.000 0.007 0.000 0.847 20 D CB 0.714 41.522 40.800 0.014 0.000 0.988 20 D HN 0.094 8.445 8.370 -0.032 0.000 0.480 21 V N -1.169 118.756 119.914 0.017 0.000 2.453 21 V HA -0.353 3.795 4.120 0.047 0.000 0.252 21 V C 0.603 176.713 176.094 0.028 0.000 1.068 21 V CA 2.670 64.991 62.300 0.035 0.000 1.070 21 V CB 0.067 31.925 31.823 0.058 0.000 0.664 21 V HN 0.199 8.397 8.190 0.013 0.000 0.461 22 D N -4.031 116.379 120.400 0.017 0.000 2.954 22 D HA -0.072 4.608 4.640 0.066 0.000 0.266 22 D C -1.024 175.341 176.300 0.108 0.000 1.277 22 D CA 0.270 54.309 54.000 0.066 0.000 1.130 22 D CB 1.926 42.779 40.800 0.090 0.000 1.440 22 D HN -0.290 8.026 8.370 -0.010 0.048 0.427 23 N N -3.357 115.426 118.700 0.138 0.000 3.521 23 N HA 0.012 4.820 4.740 0.112 0.000 0.228 23 N C -1.918 173.716 175.510 0.206 0.000 1.328 23 N CA -0.163 52.991 53.050 0.173 0.000 0.907 23 N CB 1.955 40.569 38.487 0.212 0.000 1.487 23 N HN -0.368 8.065 8.380 0.088 0.000 0.503 24 G N -0.186 108.708 108.800 0.157 0.000 3.392 24 G HA2 0.104 4.170 3.960 0.176 0.000 0.188 24 G HA3 0.104 4.125 3.960 0.102 0.000 0.188 24 G C -0.026 174.975 174.900 0.167 0.000 1.485 24 G CA -0.053 45.139 45.100 0.154 0.000 0.943 24 G HN 0.319 8.681 8.290 0.120 0.000 0.627 25 N N -3.447 115.318 118.700 0.107 0.000 1.964 25 N HA -0.471 4.303 4.740 0.057 0.000 0.221 25 N C -1.441 174.125 175.510 0.093 0.000 0.848 25 N CA 2.149 55.246 53.050 0.077 0.000 3.585 25 N CB -0.819 37.699 38.487 0.051 0.000 0.745 25 N HN 0.252 8.684 8.380 0.087 0.000 0.357 26 M N -2.137 117.543 119.600 0.133 0.000 2.361 26 M HA -0.029 4.556 4.480 0.174 0.000 0.274 26 M C -2.535 173.872 176.300 0.178 0.000 1.035 26 M CA 0.527 55.912 55.300 0.142 0.000 0.907 26 M CB 1.692 34.338 32.600 0.077 0.000 1.971 26 M HN -0.403 7.890 8.290 0.166 0.097 0.494 27 Y N 5.657 126.020 120.300 0.104 0.000 3.011 27 Y HA 0.096 4.683 4.550 0.062 0.000 0.231 27 Y C -1.036 174.889 175.900 0.041 0.000 0.983 27 Y CA 1.076 59.233 58.100 0.095 0.000 1.429 27 Y CB 3.513 42.103 38.460 0.217 0.000 1.491 27 Y HN 0.301 8.770 8.280 0.314 0.000 0.444 28 K N -2.156 118.402 120.400 0.263 0.000 2.533 28 K HA 0.331 4.697 4.320 0.077 0.000 0.272 28 K C -2.476 174.207 176.600 0.138 0.000 0.985 28 K CA -0.825 55.537 56.287 0.125 0.000 0.876 28 K CB 3.458 35.977 32.500 0.032 0.000 1.452 28 K HN -0.199 8.276 8.250 0.376 0.000 0.439 29 S N 0.319 116.069 115.700 0.083 0.000 2.501 29 S HA 0.647 5.289 4.470 0.095 -0.115 0.301 29 S C -0.892 173.726 174.600 0.029 0.000 1.096 29 S CA -0.725 57.517 58.200 0.070 0.000 1.063 29 S CB 1.899 65.137 63.200 0.064 0.000 1.042 29 S HN 0.156 8.499 8.310 0.055 0.000 0.494 30 I N 3.283 123.853 120.570 0.000 0.000 2.509 30 I HA 0.276 4.438 4.170 -0.014 0.000 0.293 30 I C -1.672 174.417 176.117 -0.046 0.000 1.020 30 I CA -1.886 59.398 61.300 -0.027 0.000 1.088 30 I CB 2.551 40.519 38.000 -0.054 0.000 1.267 30 I HN 0.462 8.669 8.210 -0.004 0.000 0.430 31 L N 6.491 127.695 121.223 -0.031 0.000 2.275 31 L HA 0.730 5.233 4.340 -0.046 -0.191 0.288 31 L C -1.025 175.837 176.870 -0.013 0.000 1.046 31 L CA -0.911 53.912 54.840 -0.028 0.000 0.805 31 L CB 1.344 43.395 42.059 -0.014 0.000 1.193 31 L HN 0.228 8.445 8.230 -0.021 0.000 0.426 32 V N 7.425 127.341 119.914 0.002 0.000 2.555 32 V HA 0.458 4.596 4.120 0.030 0.000 0.302 32 V C -1.857 174.334 176.094 0.162 0.000 1.038 32 V CA -2.804 59.527 62.300 0.053 0.000 0.887 32 V CB 3.599 35.437 31.823 0.026 0.000 0.991 32 V HN 0.882 9.063 8.190 -0.014 0.000 0.434 33 T N 3.338 117.972 114.554 0.133 0.000 2.936 33 T HA 0.307 4.772 4.350 0.192 0.000 0.282 33 T C 1.269 175.992 174.700 0.038 0.000 1.003 33 T CA -1.739 60.427 62.100 0.109 0.000 1.005 33 T CB 1.927 70.802 68.868 0.011 0.000 1.097 33 T HN 0.012 8.299 8.240 0.078 0.000 0.532 34 S N 0.326 115.836 115.700 -0.317 0.000 2.474 34 S HA -0.216 3.939 4.470 -0.525 0.000 0.235 34 S C 0.961 175.457 174.600 -0.173 0.000 0.997 34 S CA 3.460 61.339 58.200 -0.535 0.000 0.949 34 S CB -0.201 62.478 63.200 -0.868 0.000 0.766 34 S HN 0.903 9.474 8.310 -0.372 -0.484 0.517 35 Q N -0.380 119.356 119.800 -0.107 0.000 2.269 35 Q HA -0.047 4.259 4.340 -0.058 0.000 0.201 35 Q C -0.437 175.554 176.000 -0.016 0.000 0.946 35 Q CA 0.678 56.449 55.803 -0.054 0.000 0.877 35 Q CB 0.530 29.239 28.738 -0.047 0.000 0.963 35 Q HN 0.034 8.176 8.270 -0.110 0.062 0.472 36 D N 0.564 120.966 120.400 0.003 0.000 2.295 36 D HA 0.005 4.650 4.640 0.008 0.000 0.248 36 D C -0.927 175.396 176.300 0.038 0.000 1.154 36 D CA 0.283 54.294 54.000 0.017 0.000 0.857 36 D CB 0.853 41.663 40.800 0.017 0.000 1.117 36 D HN -0.655 7.687 8.370 0.003 0.030 0.468 37 K N 4.404 124.822 120.400 0.031 0.000 2.107 37 K HA 0.073 4.432 4.320 0.065 0.000 0.251 37 K C 0.838 177.467 176.600 0.048 0.000 1.012 37 K CA -0.724 55.590 56.287 0.045 0.000 0.920 37 K CB 1.301 33.820 32.500 0.031 0.000 1.033 37 K HN 0.112 8.374 8.250 0.019 0.000 0.478 38 A N 2.234 125.094 122.820 0.066 0.000 1.883 38 A HA -0.164 4.191 4.320 0.058 0.000 0.217 38 A C -0.643 176.968 177.584 0.044 0.000 1.186 38 A CA 4.674 56.752 52.037 0.067 0.000 0.624 38 A CB -2.622 16.440 19.000 0.102 0.000 0.822 38 A HN 0.994 9.189 8.150 0.074 0.000 0.444 39 P HA -0.233 4.206 4.420 0.032 0.000 0.218 39 P C 0.943 178.253 177.300 0.017 0.000 1.149 39 P CA 2.567 65.683 63.100 0.028 0.000 0.817 39 P CB -0.616 31.099 31.700 0.024 0.000 0.785 40 A N -1.623 121.205 122.820 0.014 0.000 1.929 40 A HA -0.137 4.185 4.320 0.003 0.000 0.216 40 A C 2.270 179.852 177.584 -0.004 0.000 1.176 40 A CA 2.914 54.954 52.037 0.005 0.000 0.628 40 A CB -0.728 18.275 19.000 0.005 0.000 0.816 40 A HN -0.671 7.468 8.150 0.019 0.023 0.444 41 V N -0.088 119.822 119.914 -0.007 0.000 2.427 41 V HA -0.532 3.563 4.120 -0.041 0.000 0.248 41 V C 2.210 178.279 176.094 -0.043 0.000 1.051 41 V CA 4.465 66.742 62.300 -0.038 0.000 1.048 41 V CB -0.210 31.573 31.823 -0.067 0.000 0.666 41 V HN 0.020 8.130 8.190 0.006 0.084 0.456 42 I N -0.084 120.478 120.570 -0.013 0.000 2.118 42 I HA -0.625 3.545 4.170 -0.001 0.000 0.241 42 I C 1.957 178.065 176.117 -0.015 0.000 1.070 42 I CA 4.453 65.752 61.300 -0.001 0.000 1.327 42 I CB -0.607 37.408 38.000 0.025 0.000 1.034 42 I HN 0.383 8.387 8.210 0.000 0.206 0.405 43 R N -1.093 119.400 120.500 -0.011 0.000 2.066 43 R HA -0.419 3.908 4.340 -0.021 0.000 0.232 43 R C 2.579 178.865 176.300 -0.023 0.000 1.131 43 R CA 4.059 60.149 56.100 -0.017 0.000 0.955 43 R CB -0.149 30.146 30.300 -0.009 0.000 0.851 43 R HN -0.421 7.847 8.270 -0.003 0.000 0.432 44 K N -1.013 119.374 120.400 -0.021 0.000 2.063 44 K HA -0.303 4.010 4.320 -0.012 0.000 0.208 44 K C 2.437 179.032 176.600 -0.008 0.000 1.048 44 K CA 2.712 58.989 56.287 -0.017 0.000 0.928 44 K CB -0.647 31.839 32.500 -0.023 0.000 0.713 44 K HN 0.384 8.438 8.250 -0.020 0.184 0.442 45 A N -0.939 121.867 122.820 -0.023 0.000 1.897 45 A HA -0.213 4.140 4.320 0.055 0.000 0.215 45 A C 2.014 179.614 177.584 0.027 0.000 1.181 45 A CA 3.116 55.155 52.037 0.004 0.000 0.620 45 A CB -0.383 18.576 19.000 -0.068 0.000 0.821 45 A HN 0.374 8.372 8.150 -0.041 0.127 0.443 46 M N -3.463 116.108 119.600 -0.050 0.000 2.175 46 M HA -0.420 3.989 4.480 -0.119 0.000 0.264 46 M C 1.387 177.670 176.300 -0.028 0.000 1.063 46 M CA 3.429 58.676 55.300 -0.088 0.000 1.119 46 M CB -0.281 32.225 32.600 -0.158 0.000 1.377 46 M HN -0.635 7.622 8.290 -0.056 0.000 0.415 47 D N 1.155 121.544 120.400 -0.018 0.000 2.104 47 D HA -0.356 4.269 4.640 -0.026 0.000 0.194 47 D C 2.543 178.851 176.300 0.013 0.000 0.994 47 D CA 4.088 58.082 54.000 -0.010 0.000 0.830 47 D CB 0.073 40.867 40.800 -0.009 0.000 0.959 47 D HN 0.646 8.886 8.370 -0.024 0.116 0.452 48 K N -1.950 118.476 120.400 0.044 0.000 2.362 48 K HA -0.222 4.101 4.320 0.004 0.000 0.200 48 K C 1.320 177.928 176.600 0.014 0.000 1.046 48 K CA 0.888 57.198 56.287 0.038 0.000 0.952 48 K CB -0.311 32.222 32.500 0.055 0.000 0.753 48 K HN 0.075 8.169 8.250 0.045 0.183 0.466 49 H N -1.884 117.155 119.070 -0.052 0.000 2.519 49 H HA 0.087 4.626 4.556 -0.028 0.000 0.289 49 H C -0.826 174.459 175.328 -0.072 0.000 1.040 49 H CA 0.112 56.119 56.048 -0.068 0.000 1.165 49 H CB -0.166 29.518 29.762 -0.130 0.000 1.462 49 H HN -0.606 7.620 8.280 0.200 0.174 0.555 50 N N -5.156 113.555 118.700 0.019 0.000 2.909 50 N HA -0.401 4.410 4.740 -0.012 -0.079 0.242 50 N C -0.001 175.489 175.510 -0.034 0.000 0.975 50 N CA 2.208 55.252 53.050 -0.010 0.000 0.921 50 N CB -2.006 36.476 38.487 -0.009 0.000 1.112 50 N HN 0.320 8.509 8.380 0.018 0.202 0.581 51 L N -1.140 120.046 121.223 -0.061 0.000 2.998 51 L HA 0.242 4.738 4.340 -0.116 -0.226 0.234 51 L C 0.672 177.479 176.870 -0.106 0.000 1.350 51 L CA -0.978 53.784 54.840 -0.129 0.000 1.202 51 L CB -2.454 39.446 42.059 -0.265 0.000 1.583 51 L HN 0.245 8.387 8.230 -0.037 0.066 0.456 52 E N 0.482 120.646 120.200 -0.060 0.000 2.204 52 E HA -0.271 4.055 4.350 -0.039 0.000 0.195 52 E C 0.524 177.101 176.600 -0.037 0.000 0.990 52 E CA 2.691 59.067 56.400 -0.041 0.000 0.821 52 E CB -0.201 29.483 29.700 -0.025 0.000 0.750 52 E HN -0.345 7.863 8.360 -0.048 0.123 0.477 53 E N -4.778 115.397 120.200 -0.041 0.000 2.447 53 E HA -0.029 4.311 4.350 -0.016 0.000 0.195 53 E C -0.259 176.328 176.600 -0.022 0.000 1.028 53 E CA -0.396 55.989 56.400 -0.024 0.000 0.876 53 E CB -0.135 29.555 29.700 -0.016 0.000 0.885 53 E HN 0.196 8.467 8.360 -0.052 0.058 0.500 54 E N 1.687 121.856 120.200 -0.052 0.000 2.242 54 E HA 0.057 4.418 4.350 0.018 0.000 0.275 54 E C -1.127 175.467 176.600 -0.011 0.000 1.002 54 E CA -0.571 55.810 56.400 -0.032 0.000 0.841 54 E CB 1.124 30.748 29.700 -0.128 0.000 1.109 54 E HN -0.717 7.434 8.360 -0.085 0.158 0.394 55 E N 1.700 121.931 120.200 0.053 0.000 2.242 55 E HA 0.203 4.569 4.350 0.026 0.000 0.275 55 E C -0.628 176.033 176.600 0.101 0.000 1.002 55 E CA -2.424 54.010 56.400 0.055 0.000 0.841 55 E CB 0.263 29.994 29.700 0.050 0.000 1.109 55 E HN 0.082 8.494 8.360 0.087 0.000 0.394 56 P HA -0.078 4.625 4.420 0.119 -0.212 0.228 56 P C -0.749 176.601 177.300 0.082 0.000 1.151 56 P CA 1.305 64.456 63.100 0.086 0.000 0.770 56 P CB 0.609 32.339 31.700 0.050 0.000 0.786 57 E N -3.550 116.691 120.200 0.069 0.000 2.204 57 E HA -0.240 4.131 4.350 0.035 0.000 0.195 57 E C -0.261 176.365 176.600 0.043 0.000 0.990 57 E CA 1.701 58.129 56.400 0.047 0.000 0.821 57 E CB -0.476 29.246 29.700 0.038 0.000 0.750 57 E HN 0.079 8.406 8.360 0.066 0.073 0.477 58 D N -3.504 116.946 120.400 0.083 0.000 2.468 58 D HA 0.117 4.730 4.640 -0.045 0.000 0.243 58 D C -0.707 175.564 176.300 -0.048 0.000 0.994 58 D CA 1.417 55.423 54.000 0.010 0.000 0.932 58 D CB 2.192 43.036 40.800 0.072 0.000 1.078 58 D HN -0.452 7.858 8.370 0.140 0.144 0.473 59 Y N -2.417 117.877 120.300 -0.010 0.000 2.419 59 Y HA 0.499 5.199 4.550 -0.016 -0.160 0.328 59 Y C -0.673 175.221 175.900 -0.011 0.000 1.162 59 Y CA -1.103 56.987 58.100 -0.016 0.000 1.174 59 Y CB 2.449 40.893 38.460 -0.026 0.000 1.228 59 Y HN -0.703 7.851 8.280 0.458 0.000 0.473 60 E N -2.676 117.613 120.200 0.147 0.000 2.433 60 E HA 0.441 4.843 4.350 0.087 0.000 0.278 60 E C -2.594 174.055 176.600 0.081 0.000 0.976 60 E CA -1.786 54.667 56.400 0.089 0.000 0.793 60 E CB 4.135 33.868 29.700 0.056 0.000 1.311 60 E HN 0.866 9.319 8.360 0.154 0.000 0.460 61 L N -0.447 120.826 121.223 0.083 0.000 2.334 61 L HA 0.956 5.520 4.340 0.092 -0.169 0.276 61 L C -2.502 174.447 176.870 0.131 0.000 1.014 61 L CA -1.455 53.452 54.840 0.112 0.000 0.815 61 L CB 2.977 45.107 42.059 0.118 0.000 1.268 61 L HN 0.476 8.755 8.230 0.081 0.000 0.428 62 L N 3.457 124.754 121.223 0.123 0.000 2.386 62 L HA 0.518 4.963 4.340 0.033 -0.085 0.271 62 L C -2.138 174.708 176.870 -0.041 0.000 0.993 62 L CA -1.472 53.394 54.840 0.043 0.000 0.819 62 L CB 4.288 46.358 42.059 0.018 0.000 1.294 62 L HN 0.952 9.161 8.230 0.139 0.104 0.414 63 Q N 3.677 123.359 119.800 -0.197 0.000 2.267 63 Q HA 0.650 4.851 4.340 -0.612 -0.229 0.255 63 Q C -0.675 175.193 176.000 -0.220 0.000 0.923 63 Q CA -0.476 55.076 55.803 -0.418 0.000 0.925 63 Q CB 2.193 30.607 28.738 -0.540 0.000 1.195 63 Q HN 1.008 9.087 8.270 -0.141 0.106 0.417 64 I N 3.620 124.072 120.570 -0.197 0.000 2.406 64 I HA 0.093 4.205 4.170 -0.097 0.000 0.290 64 I C -1.534 174.511 176.117 -0.119 0.000 0.999 64 I CA -0.484 60.748 61.300 -0.113 0.000 1.124 64 I CB 1.438 39.404 38.000 -0.058 0.000 1.289 64 I HN 0.929 8.869 8.210 -0.260 0.113 0.441 65 L N 7.979 129.144 121.223 -0.097 0.000 2.814 65 L HA 0.334 4.755 4.340 -0.110 -0.147 0.182 65 L C 0.648 177.473 176.870 -0.075 0.000 1.386 65 L CA 0.270 55.055 54.840 -0.092 0.000 1.190 65 L CB 1.573 43.585 42.059 -0.077 0.000 1.399 65 L HN 0.121 8.302 8.230 -0.081 0.000 0.685 66 S N -2.286 113.379 115.700 -0.058 0.000 2.383 66 S HA 0.166 4.607 4.470 -0.048 0.000 0.196 66 S C -0.963 173.615 174.600 -0.036 0.000 1.364 66 S CA -0.564 57.608 58.200 -0.047 0.000 1.212 66 S CB 0.147 63.318 63.200 -0.047 0.000 1.171 66 S HN 0.088 8.366 8.310 -0.054 0.000 0.456 67 D N 1.940 122.321 120.400 -0.032 0.000 3.068 67 D HA -0.332 4.294 4.640 -0.022 0.000 0.219 67 D C -0.530 175.756 176.300 -0.022 0.000 1.175 67 D CA 1.745 55.731 54.000 -0.024 0.000 0.942 67 D CB 0.466 41.255 40.800 -0.019 0.000 1.127 67 D HN 0.445 8.794 8.370 -0.035 0.000 0.404 68 D N -3.881 116.503 120.400 -0.026 0.000 3.045 68 D HA 0.018 4.647 4.640 -0.019 0.000 0.196 68 D C -0.301 175.984 176.300 -0.025 0.000 1.520 68 D CA 0.378 54.365 54.000 -0.022 0.000 1.466 68 D CB 0.889 41.677 40.800 -0.020 0.000 1.152 68 D HN -0.363 7.901 8.370 -0.031 0.087 0.254 69 R N 1.657 122.140 120.500 -0.028 0.000 2.309 69 R HA 0.059 4.384 4.340 -0.025 0.000 0.331 69 R C -1.031 175.244 176.300 -0.041 0.000 1.116 69 R CA -0.580 55.502 56.100 -0.030 0.000 0.970 69 R CB -1.083 29.200 30.300 -0.028 0.000 1.024 69 R HN 0.267 8.519 8.270 -0.029 0.000 0.472 70 K N 3.460 123.837 120.400 -0.039 0.000 2.376 70 K HA 0.402 4.748 4.320 -0.067 -0.067 0.257 70 K C -1.398 175.175 176.600 -0.046 0.000 0.939 70 K CA -1.086 55.171 56.287 -0.050 0.000 0.809 70 K CB 2.418 34.893 32.500 -0.042 0.000 1.121 70 K HN -0.193 8.039 8.250 -0.030 0.000 0.425 71 L N 5.098 126.283 121.223 -0.064 0.000 2.296 71 L HA 0.361 4.683 4.340 -0.030 0.000 0.286 71 L C -1.068 175.779 176.870 -0.038 0.000 1.023 71 L CA -1.092 53.719 54.840 -0.048 0.000 0.812 71 L CB 1.545 43.569 42.059 -0.059 0.000 1.223 71 L HN 0.756 8.831 8.230 -0.093 0.100 0.421 72 K N 3.786 124.180 120.400 -0.010 0.000 2.249 72 K HA 0.002 4.329 4.320 0.011 0.000 0.280 72 K C -0.881 175.738 176.600 0.032 0.000 1.033 72 K CA -0.213 56.081 56.287 0.011 0.000 0.946 72 K CB 0.481 32.989 32.500 0.014 0.000 1.005 72 K HN 0.357 8.602 8.250 -0.008 0.000 0.469 73 I N 5.812 126.420 120.570 0.064 0.000 2.330 73 I HA 0.363 4.583 4.170 0.083 0.000 0.286 73 I C -1.685 174.485 176.117 0.088 0.000 1.025 73 I CA -4.270 57.090 61.300 0.100 0.000 1.197 73 I CB -0.524 37.593 38.000 0.195 0.000 1.358 73 I HN 0.387 8.642 8.210 0.074 0.000 0.467 74 P HA 0.393 4.843 4.420 0.050 0.000 0.325 74 P C -0.524 176.809 177.300 0.055 0.000 1.298 74 P CA -1.156 61.976 63.100 0.054 0.000 0.771 74 P CB 1.070 32.794 31.700 0.039 0.000 1.389 75 E N -2.616 117.609 120.200 0.041 0.000 2.190 75 E HA -0.160 4.215 4.350 0.043 0.000 0.191 75 E C 0.460 177.079 176.600 0.033 0.000 0.978 75 E CA 2.059 58.481 56.400 0.037 0.000 0.839 75 E CB 0.304 30.020 29.700 0.027 0.000 0.787 75 E HN 0.089 8.470 8.360 0.034 0.000 0.473 76 N N -2.173 116.543 118.700 0.027 0.000 2.467 76 N HA -0.107 4.640 4.740 0.011 0.000 0.184 76 N C -1.366 174.155 175.510 0.019 0.000 1.106 76 N CA -0.446 52.613 53.050 0.016 0.000 0.892 76 N CB 0.329 38.820 38.487 0.008 0.000 0.969 76 N HN -0.236 8.160 8.380 0.027 0.000 0.454 77 A N -0.209 122.636 122.820 0.041 0.000 2.301 77 A HA 0.191 4.531 4.320 0.033 0.000 0.312 77 A C -1.381 176.258 177.584 0.092 0.000 1.182 77 A CA -0.874 51.198 52.037 0.059 0.000 0.826 77 A CB 1.504 20.551 19.000 0.078 0.000 1.134 77 A HN -0.738 7.360 8.150 0.047 0.081 0.501 78 N N 2.823 121.591 118.700 0.113 0.000 2.530 78 N HA 0.006 4.836 4.740 0.151 0.000 0.273 78 N C 0.992 176.669 175.510 0.279 0.000 1.173 78 N CA -0.508 52.659 53.050 0.195 0.000 0.967 78 N CB 1.178 39.823 38.487 0.263 0.000 1.109 78 N HN 0.261 8.684 8.380 0.073 0.000 0.453 79 V N 2.777 122.855 119.914 0.274 0.000 2.343 79 V HA -0.445 3.826 4.120 0.252 0.000 0.247 79 V C 1.286 177.547 176.094 0.278 0.000 1.051 79 V CA 3.701 66.162 62.300 0.269 0.000 1.036 79 V CB 0.133 32.087 31.823 0.219 0.000 0.654 79 V HN 0.433 8.768 8.190 0.241 0.000 0.451 80 F N -3.293 116.743 119.950 0.143 0.000 2.365 80 F HA -0.238 4.291 4.527 0.003 0.000 0.300 80 F C 0.870 176.628 175.800 -0.070 0.000 1.090 80 F CA 3.083 61.099 58.000 0.026 0.000 1.408 80 F CB -0.175 38.813 39.000 -0.019 0.000 1.060 80 F HN 0.019 8.646 8.300 0.578 0.020 0.534 81 Y N -3.039 117.374 120.300 0.189 0.000 2.500 81 Y HA -0.152 4.462 4.550 0.107 0.000 0.284 81 Y C 0.905 176.851 175.900 0.075 0.000 1.118 81 Y CA 2.001 60.171 58.100 0.116 0.000 1.241 81 Y CB 0.959 39.483 38.460 0.106 0.000 1.171 81 Y HN -0.707 7.706 8.280 0.514 0.176 0.540 82 A N -1.341 121.623 122.820 0.239 0.000 2.067 82 A HA -0.101 4.295 4.320 0.126 0.000 0.217 82 A C -0.014 177.623 177.584 0.089 0.000 1.156 82 A CA 0.966 53.091 52.037 0.147 0.000 0.683 82 A CB 0.431 19.519 19.000 0.148 0.000 0.808 82 A HN 0.202 8.413 8.150 0.286 0.110 0.455 83 M N -2.446 117.214 119.600 0.099 0.000 2.255 83 M HA 0.026 4.614 4.480 -0.013 -0.115 0.336 83 M C -0.676 175.622 176.300 -0.003 0.000 1.135 83 M CA -0.584 54.745 55.300 0.049 0.000 1.145 83 M CB 1.289 33.974 32.600 0.141 0.000 1.473 83 M HN -0.510 7.828 8.290 0.127 0.028 0.462 84 N N 0.361 119.050 118.700 -0.017 0.000 2.436 84 N HA -0.116 4.616 4.740 -0.012 0.000 0.178 84 N C 1.572 177.085 175.510 0.006 0.000 1.026 84 N CA 1.359 54.402 53.050 -0.013 0.000 0.880 84 N CB 1.035 39.503 38.487 -0.032 0.000 1.061 84 N HN -0.174 8.347 8.380 -0.026 -0.157 0.434 85 S N -3.970 111.766 115.700 0.061 0.000 1.891 85 S HA -0.324 4.305 4.470 0.266 0.000 0.224 85 S C 0.407 175.059 174.600 0.087 0.000 0.993 85 S CA 2.997 61.264 58.200 0.112 0.000 1.595 85 S CB -2.026 61.181 63.200 0.011 0.000 2.103 85 S HN 0.404 8.769 8.310 0.092 0.000 0.555 86 T N 3.135 117.706 114.554 0.028 0.000 2.699 86 T HA -0.292 4.064 4.350 0.009 0.000 0.268 86 T C 0.321 175.014 174.700 -0.011 0.000 1.036 86 T CA 2.799 64.903 62.100 0.006 0.000 1.147 86 T CB 0.441 69.306 68.868 -0.005 0.000 0.862 86 T HN -0.125 7.982 8.240 0.016 0.143 0.446 87 A N -0.641 122.160 122.820 -0.031 0.000 2.007 87 A HA 0.053 4.336 4.320 -0.063 0.000 0.200 87 A C -1.439 176.058 177.584 -0.146 0.000 2.019 87 A CA 0.444 52.439 52.037 -0.071 0.000 1.002 87 A CB 1.437 20.400 19.000 -0.062 0.000 1.213 87 A HN -0.160 8.242 8.150 -0.020 -0.265 0.635 88 N N -1.160 117.438 118.700 -0.170 0.000 2.287 88 N HA 0.130 4.578 4.740 -0.486 0.000 0.289 88 N C -1.499 173.882 175.510 -0.214 0.000 1.066 88 N CA -0.670 52.202 53.050 -0.296 0.000 0.841 88 N CB 1.910 40.276 38.487 -0.203 0.000 1.599 88 N HN -0.616 7.793 8.380 -0.123 -0.103 0.476 89 Y N -0.741 119.545 120.300 -0.023 0.000 2.921 89 Y HA 0.209 4.684 4.550 -0.125 0.000 0.346 89 Y C -2.179 173.761 175.900 0.068 0.000 1.182 89 Y CA -3.726 54.368 58.100 -0.011 0.000 1.319 89 Y CB -1.118 37.384 38.460 0.069 0.000 1.403 89 Y HN 0.034 7.732 8.280 -0.971 0.000 0.554 90 D N 0.750 121.175 120.400 0.041 0.000 2.252 90 D HA 0.396 5.337 4.640 0.318 -0.110 0.245 90 D C -2.134 174.206 176.300 0.067 0.000 1.009 90 D CA -1.587 52.499 54.000 0.143 0.000 0.870 90 D CB 4.293 45.125 40.800 0.054 0.000 1.251 90 D HN -0.483 7.826 8.370 -0.101 0.000 0.460 91 F N 0.607 120.592 119.950 0.057 0.000 2.556 91 F HA 0.876 5.666 4.527 0.028 -0.247 0.314 91 F C -0.920 174.884 175.800 0.007 0.000 1.106 91 F CA -1.910 56.109 58.000 0.032 0.000 0.911 91 F CB 3.990 43.009 39.000 0.031 0.000 1.190 91 F HN -0.160 8.392 8.300 0.420 0.000 0.448 92 V N 1.814 121.824 119.914 0.160 0.000 2.604 92 V HA 0.735 5.147 4.120 0.041 -0.268 0.305 92 V C -1.788 174.332 176.094 0.043 0.000 1.043 92 V CA -1.546 60.793 62.300 0.065 0.000 0.888 92 V CB 3.433 35.279 31.823 0.039 0.000 0.995 92 V HN 1.084 9.249 8.190 0.150 0.114 0.429 93 L N 8.255 129.465 121.223 -0.023 0.000 2.287 93 L HA 0.788 5.316 4.340 0.038 -0.165 0.287 93 L C -2.076 174.821 176.870 0.044 0.000 1.022 93 L CA -1.230 53.609 54.840 -0.002 0.000 0.814 93 L CB 2.243 44.251 42.059 -0.086 0.000 1.217 93 L HN 0.372 8.551 8.230 -0.086 0.000 0.420 94 K N 6.761 127.205 120.400 0.073 0.000 2.259 94 K HA 0.459 4.802 4.320 0.038 0.000 0.249 94 K C -2.316 174.293 176.600 0.015 0.000 0.942 94 K CA -2.502 53.811 56.287 0.043 0.000 0.816 94 K CB 1.913 34.420 32.500 0.011 0.000 1.155 94 K HN 0.919 9.216 8.250 0.078 0.000 0.428 95 K N 3.092 123.424 120.400 -0.114 0.000 2.262 95 K HA 0.018 4.015 4.320 -0.540 0.000 0.282 95 K C -0.054 176.408 176.600 -0.230 0.000 1.066 95 K CA -0.039 56.012 56.287 -0.394 0.000 0.901 95 K CB 0.769 32.898 32.500 -0.619 0.000 1.089 95 K HN 0.384 8.586 8.250 -0.079 0.000 0.476 96 R N 8.689 129.075 120.500 -0.189 0.000 2.790 96 R HA 0.280 4.557 4.340 -0.104 0.000 0.274 96 R C -1.518 174.712 176.300 -0.117 0.000 1.334 96 R CA -0.980 55.051 56.100 -0.115 0.000 1.543 96 R CB -0.257 30.006 30.300 -0.062 0.000 1.154 96 R HN 0.424 8.577 8.270 -0.194 0.000 0.601 97 T N 0.000 114.474 114.554 -0.134 0.000 3.816 97 T HA 0.000 4.304 4.350 -0.077 0.000 0.228 97 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 97 T CB 0.000 68.793 68.868 -0.124 0.000 0.612 97 T HN 0.000 8.153 8.240 -0.145 0.000 0.658