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 2h80_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHSSG LVPRGSQEIE AKEACDWLRA AGFPQYAQLY EDSQFPINIV DATA SEQUENCE AVKNDHDFLE KDLVEPLCRR LNTLNKCASM K 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 4.449 4.480 -0.052 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.307 0.000 1.302 2 H N 1.976 121.033 119.070 -0.022 0.000 2.886 2 H HA 0.052 4.484 4.556 -0.207 0.000 0.329 2 H C 0.212 175.528 175.328 -0.021 0.000 1.044 2 H CA 0.942 56.934 56.048 -0.094 0.000 1.456 2 H CB 0.122 29.843 29.762 -0.067 0.000 1.464 2 H HN -0.014 8.064 8.280 -0.337 0.000 0.573 3 H N 0.255 119.382 119.070 0.096 0.000 2.990 3 H HA 0.116 4.690 4.556 0.029 0.000 0.336 3 H C -0.953 174.388 175.328 0.022 0.000 1.306 3 H CA -0.696 55.373 56.048 0.035 0.000 1.118 3 H CB 1.398 31.169 29.762 0.015 0.000 1.856 3 H HN 0.140 8.210 8.280 -0.350 0.000 0.538 4 H N -0.153 118.966 119.070 0.082 0.000 2.393 4 H HA 0.133 4.688 4.556 -0.003 0.000 0.307 4 H C -0.928 174.451 175.328 0.084 0.000 1.038 4 H CA 0.688 56.758 56.048 0.036 0.000 1.351 4 H CB 1.356 31.138 29.762 0.033 0.000 1.464 4 H HN 0.532 8.936 8.280 0.206 0.000 0.575 5 H N -5.620 113.543 119.070 0.154 0.000 2.990 5 H HA 0.210 4.650 4.556 -0.193 0.000 0.343 5 H C -0.130 175.107 175.328 -0.151 0.000 1.270 5 H CA -1.173 54.820 56.048 -0.092 0.000 1.118 5 H CB 1.165 30.835 29.762 -0.153 0.000 1.861 5 H HN -0.401 7.770 8.280 -0.181 0.000 0.544 6 H N 0.148 119.185 119.070 -0.054 0.000 2.268 6 H HA -0.052 4.238 4.556 -0.443 0.000 0.313 6 H C -0.302 174.761 175.328 -0.440 0.000 1.056 6 H CA 0.714 56.599 56.048 -0.271 0.000 1.369 6 H CB 0.543 30.251 29.762 -0.089 0.000 1.422 6 H HN 0.455 8.631 8.280 -0.172 0.000 0.520 7 H N -3.087 116.211 119.070 0.379 0.000 2.977 7 H HA 0.210 4.958 4.556 0.321 0.000 0.350 7 H C -0.568 174.947 175.328 0.312 0.000 1.238 7 H CA -0.669 55.568 56.048 0.316 0.000 1.124 7 H CB 2.353 32.233 29.762 0.197 0.000 1.866 7 H HN -0.223 8.302 8.280 0.408 0.000 0.550 8 S N 1.920 117.829 115.700 0.349 0.000 2.891 8 S HA 0.253 4.921 4.470 0.330 0.000 0.186 8 S C -1.104 173.622 174.600 0.210 0.000 1.401 8 S CA 0.202 58.549 58.200 0.245 0.000 1.035 8 S CB -0.770 62.489 63.200 0.098 0.000 1.293 8 S HN 0.331 8.855 8.310 0.356 0.000 0.493 9 S N 1.252 117.080 115.700 0.213 0.000 2.672 9 S HA 0.131 4.627 4.470 0.043 0.000 0.271 9 S C -1.986 172.595 174.600 -0.032 0.000 1.171 9 S CA -0.313 57.932 58.200 0.074 0.000 0.817 9 S CB 1.096 64.328 63.200 0.054 0.000 1.150 9 S HN -0.228 8.275 8.310 0.322 0.000 0.478 10 G N 0.973 109.716 108.800 -0.095 0.000 3.100 10 G HA2 0.067 3.955 3.960 -0.120 0.000 0.233 10 G HA3 0.067 3.851 3.960 -0.293 0.000 0.233 10 G C -2.114 172.702 174.900 -0.139 0.000 3.794 10 G CA 0.316 45.316 45.100 -0.165 0.000 0.453 10 G HN 0.025 8.280 8.290 -0.060 0.000 0.329 11 L N 1.999 123.169 121.223 -0.088 0.000 2.551 11 L HA 0.387 4.677 4.340 -0.083 0.000 0.248 11 L C -1.613 175.224 176.870 -0.054 0.000 1.509 11 L CA 0.640 55.437 54.840 -0.071 0.000 0.842 11 L CB 0.320 42.346 42.059 -0.056 0.000 1.087 11 L HN -0.114 8.074 8.230 -0.070 0.000 0.512 12 V N 3.122 123.002 119.914 -0.056 0.000 2.763 12 V HA 0.241 4.339 4.120 -0.037 0.000 0.257 12 V C -2.413 173.657 176.094 -0.041 0.000 0.906 12 V CA -2.502 59.773 62.300 -0.041 0.000 0.894 12 V CB 1.521 33.325 31.823 -0.033 0.000 1.052 12 V HN -0.269 7.878 8.190 -0.072 0.000 0.491 13 P HA 0.309 4.706 4.420 -0.039 0.000 0.276 13 P C -1.075 176.210 177.300 -0.025 0.000 1.230 13 P CA -0.266 62.813 63.100 -0.035 0.000 0.776 13 P CB 0.428 32.107 31.700 -0.035 0.000 0.888 14 R N 2.039 122.526 120.500 -0.021 0.000 2.831 14 R HA 0.180 4.511 4.340 -0.014 0.000 0.266 14 R C 0.926 177.219 176.300 -0.012 0.000 1.051 14 R CA -0.787 55.304 56.100 -0.015 0.000 0.943 14 R CB 1.800 32.093 30.300 -0.012 0.000 1.228 14 R HN 0.077 8.333 8.270 -0.023 0.000 0.467 15 G N -0.411 108.384 108.800 -0.009 0.000 2.625 15 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.214 15 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.214 15 G C 0.824 175.722 174.900 -0.004 0.000 1.132 15 G CA 0.571 45.667 45.100 -0.006 0.000 0.782 15 G HN 0.221 8.507 8.290 -0.008 0.000 0.538 16 S N 3.715 119.412 115.700 -0.004 0.000 3.048 16 S HA -0.144 4.326 4.470 0.001 0.000 0.254 16 S C -0.066 174.532 174.600 -0.002 0.000 1.084 16 S CA 0.394 58.593 58.200 -0.001 0.000 1.195 16 S CB -1.599 61.601 63.200 0.000 0.000 0.870 16 S HN 0.401 8.637 8.310 -0.006 0.070 0.483 17 Q N 0.916 120.713 119.800 -0.004 0.000 2.234 17 Q HA -0.353 3.980 4.340 -0.012 0.000 0.206 17 Q C 1.616 177.612 176.000 -0.006 0.000 0.980 17 Q CA 2.870 58.668 55.803 -0.008 0.000 0.869 17 Q CB -0.467 28.267 28.738 -0.007 0.000 0.912 17 Q HN -0.115 8.036 8.270 -0.004 0.116 0.436 18 E N -1.065 119.135 120.200 0.001 0.000 2.274 18 E HA -0.205 4.149 4.350 0.007 0.000 0.194 18 E C 1.382 177.987 176.600 0.008 0.000 0.996 18 E CA 1.904 58.308 56.400 0.007 0.000 0.840 18 E CB -0.183 29.524 29.700 0.012 0.000 0.772 18 E HN 0.227 8.563 8.360 0.003 0.025 0.491 19 I N -0.970 119.605 120.570 0.008 0.000 2.731 19 I HA -0.201 3.981 4.170 0.019 0.000 0.260 19 I C 1.401 177.526 176.117 0.012 0.000 1.138 19 I CA 2.365 63.673 61.300 0.014 0.000 1.461 19 I CB 0.432 38.441 38.000 0.015 0.000 1.128 19 I HN -0.250 7.807 8.210 0.005 0.157 0.438 20 E N -0.201 120.000 120.200 0.002 0.000 2.160 20 E HA -0.420 3.933 4.350 0.005 0.000 0.195 20 E C 2.367 178.958 176.600 -0.015 0.000 0.991 20 E CA 3.077 59.474 56.400 -0.005 0.000 0.810 20 E CB -0.773 28.916 29.700 -0.018 0.000 0.742 20 E HN -0.019 8.341 8.360 -0.001 0.000 0.466 21 A N -1.279 121.521 122.820 -0.033 0.000 1.908 21 A HA -0.368 3.872 4.320 -0.133 0.000 0.218 21 A C 1.339 178.884 177.584 -0.066 0.000 1.181 21 A CA 3.351 55.337 52.037 -0.086 0.000 0.627 21 A CB -0.828 18.126 19.000 -0.076 0.000 0.818 21 A HN -0.169 7.956 8.150 -0.023 0.011 0.445 22 K N -1.298 119.100 120.400 -0.004 0.000 2.002 22 K HA -0.314 4.025 4.320 0.032 0.000 0.209 22 K C 2.263 178.901 176.600 0.064 0.000 1.048 22 K CA 3.177 59.484 56.287 0.033 0.000 0.930 22 K CB -0.211 32.318 32.500 0.047 0.000 0.714 22 K HN -0.659 7.593 8.250 0.004 0.000 0.438 23 E N -1.680 118.565 120.200 0.074 0.000 2.153 23 E HA -0.294 4.149 4.350 0.155 0.000 0.194 23 E C 2.361 179.062 176.600 0.167 0.000 0.988 23 E CA 2.523 58.998 56.400 0.125 0.000 0.811 23 E CB -0.438 29.324 29.700 0.103 0.000 0.746 23 E HN -0.712 7.680 8.360 0.052 0.000 0.466 24 A N 0.672 123.557 122.820 0.108 0.000 1.851 24 A HA -0.383 4.049 4.320 0.186 0.000 0.216 24 A C 1.569 179.297 177.584 0.240 0.000 1.195 24 A CA 3.620 55.748 52.037 0.151 0.000 0.622 24 A CB -0.871 18.160 19.000 0.052 0.000 0.831 24 A HN 0.424 8.602 8.150 0.048 0.000 0.444 25 C N -2.466 116.922 119.300 0.147 0.000 2.413 25 C HA -0.443 4.179 4.460 0.271 0.000 0.277 25 C C 1.952 177.053 174.990 0.185 0.000 1.228 25 C CA 5.382 64.509 59.018 0.182 0.000 1.731 25 C CB -1.585 26.219 27.740 0.106 0.000 2.042 25 C HN -0.589 7.666 8.230 0.042 0.000 0.468 26 D N -0.269 120.227 120.400 0.159 0.000 2.144 26 D HA -0.275 4.420 4.640 0.092 0.000 0.199 26 D C 1.445 177.818 176.300 0.122 0.000 0.984 26 D CA 3.699 57.776 54.000 0.128 0.000 0.834 26 D CB -0.031 40.845 40.800 0.127 0.000 0.955 26 D HN -0.603 7.854 8.370 0.144 0.000 0.465 27 W N 0.688 122.023 121.300 0.058 0.000 2.358 27 W HA -0.450 4.226 4.660 0.027 0.000 0.303 27 W C 1.463 178.025 176.519 0.071 0.000 1.208 27 W CA 4.545 61.921 57.345 0.052 0.000 1.274 27 W CB 0.165 29.659 29.460 0.057 0.000 1.138 27 W HN 0.123 8.520 8.180 0.362 0.000 0.515 28 L N -1.498 119.838 121.223 0.189 0.000 2.013 28 L HA -0.507 3.809 4.340 -0.039 0.000 0.212 28 L C 2.506 179.330 176.870 -0.078 0.000 1.073 28 L CA 3.249 58.141 54.840 0.086 0.000 0.753 28 L CB -1.228 41.013 42.059 0.303 0.000 0.890 28 L HN -0.207 8.265 8.230 0.402 0.000 0.432 29 R N -2.379 118.098 120.500 -0.038 0.000 2.070 29 R HA -0.369 4.009 4.340 -0.063 -0.076 0.233 29 R C 2.644 178.839 176.300 -0.175 0.000 1.137 29 R CA 3.419 59.473 56.100 -0.077 0.000 0.945 29 R CB -0.396 29.890 30.300 -0.024 0.000 0.845 29 R HN -0.445 7.847 8.270 0.038 0.000 0.430 30 A N 0.267 122.961 122.820 -0.210 0.000 1.908 30 A HA -0.157 4.233 4.320 -0.069 -0.111 0.218 30 A C 1.673 179.083 177.584 -0.291 0.000 1.181 30 A CA 2.774 54.694 52.037 -0.194 0.000 0.627 30 A CB -0.486 18.374 19.000 -0.234 0.000 0.818 30 A HN 0.137 8.182 8.150 -0.175 0.000 0.445 31 A N -4.602 117.805 122.820 -0.688 0.000 2.216 31 A HA -0.258 3.573 4.320 -0.815 0.000 0.214 31 A C 0.225 177.310 177.584 -0.831 0.000 1.160 31 A CA 0.872 52.390 52.037 -0.865 0.000 0.725 31 A CB 0.116 18.275 19.000 -1.402 0.000 0.784 31 A HN 0.107 7.740 8.150 -0.861 0.000 0.472 32 G N -2.928 105.499 108.800 -0.622 0.000 2.148 32 G HA2 -0.253 3.532 3.960 -0.292 0.000 0.203 32 G HA3 -0.253 3.229 3.960 -0.798 0.000 0.203 32 G C -0.311 174.098 174.900 -0.818 0.000 0.993 32 G CA -0.292 44.411 45.100 -0.662 0.000 0.661 32 G HN -0.468 7.381 8.290 -0.416 0.192 0.518 33 F N -0.484 119.390 119.950 -0.126 0.000 2.597 33 F HA 0.476 4.920 4.527 -0.139 0.000 0.336 33 F C -1.964 173.786 175.800 -0.083 0.000 1.432 33 F CA -3.876 54.063 58.000 -0.102 0.000 1.120 33 F CB -0.368 38.646 39.000 0.023 0.000 1.253 33 F HN -0.285 7.801 8.300 -0.358 0.000 0.546 34 P HA -0.119 4.341 4.420 0.066 0.000 0.223 34 P C 1.062 178.385 177.300 0.038 0.000 1.151 34 P CA 1.708 64.825 63.100 0.029 0.000 0.787 34 P CB 0.416 32.106 31.700 -0.016 0.000 0.788 35 Q N -0.514 119.260 119.800 -0.044 0.000 2.077 35 Q HA -0.339 3.985 4.340 -0.025 0.000 0.206 35 Q C 2.187 178.173 176.000 -0.024 0.000 0.989 35 Q CA 3.406 59.154 55.803 -0.091 0.000 0.853 35 Q CB -0.561 28.040 28.738 -0.229 0.000 0.907 35 Q HN 0.234 8.428 8.270 -0.069 0.035 0.418 36 Y N -1.610 118.730 120.300 0.066 0.000 2.128 36 Y HA -0.352 4.166 4.550 -0.052 0.000 0.284 36 Y C 2.369 178.348 175.900 0.132 0.000 1.154 36 Y CA 2.214 60.305 58.100 -0.015 0.000 1.149 36 Y CB -0.794 37.593 38.460 -0.121 0.000 0.976 36 Y HN -0.750 7.376 8.280 -0.257 0.000 0.505 37 A N -2.051 120.988 122.820 0.365 0.000 1.873 37 A HA -0.381 4.315 4.320 0.628 0.000 0.218 37 A C 2.379 180.217 177.584 0.422 0.000 1.193 37 A CA 2.685 54.984 52.037 0.436 0.000 0.629 37 A CB -0.735 18.428 19.000 0.272 0.000 0.826 37 A HN -0.440 7.889 8.150 0.299 0.000 0.447 38 Q N -1.728 118.235 119.800 0.271 0.000 2.181 38 Q HA -0.298 4.157 4.340 0.192 0.000 0.205 38 Q C 2.598 178.744 176.000 0.243 0.000 0.980 38 Q CA 2.562 58.490 55.803 0.208 0.000 0.862 38 Q CB -0.258 28.552 28.738 0.121 0.000 0.905 38 Q HN -0.202 8.194 8.270 0.210 0.000 0.429 39 L N -1.844 119.568 121.223 0.316 0.000 2.633 39 L HA -0.204 4.268 4.340 0.220 0.000 0.235 39 L C 1.157 178.303 176.870 0.460 0.000 1.163 39 L CA 1.072 56.114 54.840 0.336 0.000 0.859 39 L CB -1.088 41.159 42.059 0.313 0.000 0.973 39 L HN -0.601 7.800 8.230 0.322 0.022 0.451 40 Y N 0.778 121.265 120.300 0.312 0.000 2.070 40 Y HA -0.507 3.872 4.550 -0.286 0.000 0.279 40 Y C 2.046 177.910 175.900 -0.059 0.000 1.134 40 Y CA 3.794 61.831 58.100 -0.105 0.000 1.113 40 Y CB -0.253 37.991 38.460 -0.361 0.000 0.981 40 Y HN -0.214 8.252 8.280 0.600 0.174 0.487 41 E N -2.677 117.404 120.200 -0.197 0.000 2.347 41 E HA -0.178 3.874 4.350 -0.496 0.000 0.196 41 E C 0.703 177.230 176.600 -0.122 0.000 1.008 41 E CA 1.784 58.021 56.400 -0.272 0.000 0.852 41 E CB -0.718 28.896 29.700 -0.144 0.000 0.783 41 E HN 0.063 8.445 8.360 0.036 0.000 0.505 42 D N -2.028 118.361 120.400 -0.019 0.000 2.349 42 D HA 0.036 4.674 4.640 -0.004 0.000 0.224 42 D C -0.422 175.891 176.300 0.023 0.000 1.029 42 D CA 0.341 54.350 54.000 0.016 0.000 0.879 42 D CB -0.268 40.568 40.800 0.061 0.000 0.906 42 D HN -0.516 7.832 8.370 0.036 0.043 0.528 43 S N -3.520 112.181 115.700 0.001 0.000 3.698 43 S HA -0.443 4.096 4.470 0.003 -0.067 0.338 43 S C -0.493 174.173 174.600 0.110 0.000 1.089 43 S CA 1.167 59.383 58.200 0.026 0.000 0.991 43 S CB -1.451 61.744 63.200 -0.008 0.000 0.909 43 S HN -0.118 7.964 8.310 -0.058 0.194 0.485 44 Q N -2.422 117.494 119.800 0.193 0.000 2.135 44 Q HA 0.215 4.648 4.340 0.155 0.000 0.222 44 Q C 0.237 176.418 176.000 0.301 0.000 0.808 44 Q CA -1.837 54.090 55.803 0.206 0.000 1.049 44 Q CB 0.311 29.146 28.738 0.161 0.000 1.168 44 Q HN -0.027 8.376 8.270 0.222 0.000 0.483 45 F N 0.873 120.902 119.950 0.130 0.000 2.069 45 F HA -0.163 4.443 4.527 0.131 0.000 0.298 45 F C -0.998 174.842 175.800 0.066 0.000 1.113 45 F CA 2.503 60.576 58.000 0.121 0.000 1.214 45 F CB -1.707 37.388 39.000 0.158 0.000 0.978 45 F HN -0.323 8.289 8.300 0.520 0.000 0.474 46 P HA 0.034 4.499 4.420 0.075 0.000 0.252 46 P C -1.316 176.024 177.300 0.066 0.000 1.727 46 P CA -0.262 62.903 63.100 0.109 0.000 1.134 46 P CB -1.794 29.971 31.700 0.109 0.000 1.876 47 I N -1.446 119.143 120.570 0.031 0.000 2.976 47 I HA 0.259 4.449 4.170 0.032 0.000 0.328 47 I C -1.208 174.906 176.117 -0.006 0.000 1.396 47 I CA -1.027 60.287 61.300 0.024 0.000 0.869 47 I CB 0.364 38.393 38.000 0.047 0.000 2.156 47 I HN -0.450 7.717 8.210 0.000 0.043 0.595 48 N N -0.495 118.199 118.700 -0.010 0.000 2.641 48 N HA -0.259 4.470 4.740 -0.019 0.000 0.267 48 N C 0.541 176.018 175.510 -0.056 0.000 1.087 48 N CA 0.642 53.679 53.050 -0.023 0.000 0.731 48 N CB -1.668 36.813 38.487 -0.010 0.000 0.886 48 N HN 0.411 8.792 8.380 0.002 0.000 0.547 49 I N -0.120 120.401 120.570 -0.081 0.000 2.113 49 I HA -0.472 3.577 4.170 -0.201 0.000 0.242 49 I C 1.461 177.510 176.117 -0.113 0.000 1.064 49 I CA 3.634 64.852 61.300 -0.136 0.000 1.320 49 I CB -0.213 37.708 38.000 -0.132 0.000 1.028 49 I HN -0.059 8.114 8.210 -0.061 0.000 0.406 50 V N -0.881 118.990 119.914 -0.073 0.000 2.490 50 V HA -0.380 3.703 4.120 -0.061 0.000 0.250 50 V C 0.475 176.543 176.094 -0.043 0.000 1.061 50 V CA 2.996 65.264 62.300 -0.054 0.000 1.064 50 V CB -0.170 31.630 31.823 -0.038 0.000 0.670 50 V HN -0.075 8.079 8.190 -0.061 0.000 0.461 51 A N -0.887 121.910 122.820 -0.038 0.000 1.840 51 A HA -0.241 4.070 4.320 -0.016 0.000 0.214 51 A C 2.291 179.860 177.584 -0.024 0.000 1.198 51 A CA 2.950 54.973 52.037 -0.023 0.000 0.608 51 A CB -0.438 18.554 19.000 -0.013 0.000 0.839 51 A HN -0.647 7.343 8.150 -0.042 0.134 0.443 52 V N -2.740 117.149 119.914 -0.042 0.000 2.490 52 V HA -0.310 3.998 4.120 0.005 -0.185 0.250 52 V C 1.972 178.031 176.094 -0.059 0.000 1.061 52 V CA 2.607 64.886 62.300 -0.035 0.000 1.064 52 V CB -0.393 31.407 31.823 -0.039 0.000 0.670 52 V HN -0.236 7.922 8.190 -0.053 0.000 0.461 53 K N -3.160 117.178 120.400 -0.105 0.000 2.288 53 K HA -0.213 4.031 4.320 -0.126 0.000 0.201 53 K C 0.389 176.972 176.600 -0.028 0.000 1.048 53 K CA 2.730 58.957 56.287 -0.100 0.000 0.956 53 K CB -0.400 32.023 32.500 -0.129 0.000 0.746 53 K HN -0.041 8.137 8.250 -0.120 0.000 0.461 54 N N -1.586 117.108 118.700 -0.009 0.000 2.336 54 N HA 0.145 4.906 4.740 0.036 0.000 0.189 54 N C 0.038 175.578 175.510 0.052 0.000 1.113 54 N CA 0.578 53.641 53.050 0.021 0.000 0.858 54 N CB -0.214 38.275 38.487 0.003 0.000 0.970 54 N HN -0.537 7.674 8.380 -0.024 0.155 0.471 55 D N -0.796 119.637 120.400 0.055 0.000 2.390 55 D HA -0.088 4.595 4.640 0.071 0.000 0.235 55 D C -0.907 175.481 176.300 0.147 0.000 1.040 55 D CA 0.663 54.710 54.000 0.079 0.000 0.923 55 D CB -0.408 40.426 40.800 0.057 0.000 0.886 55 D HN -0.740 7.584 8.370 0.031 0.065 0.532 56 H N -2.546 116.542 119.070 0.029 0.000 2.713 56 H HA -0.337 4.249 4.556 0.050 0.000 0.311 56 H C -1.197 174.171 175.328 0.066 0.000 1.175 56 H CA 0.383 56.457 56.048 0.042 0.000 1.143 56 H CB -1.037 28.740 29.762 0.025 0.000 1.434 56 H HN 0.024 8.280 8.280 0.175 0.129 0.418 57 D N -2.019 118.422 120.400 0.069 0.000 2.178 57 D HA -0.207 4.458 4.640 0.041 0.000 0.202 57 D C -0.367 176.024 176.300 0.151 0.000 0.974 57 D CA 2.142 56.203 54.000 0.102 0.000 0.841 57 D CB 0.539 41.431 40.800 0.153 0.000 0.953 57 D HN 0.205 8.621 8.370 0.107 0.017 0.478 58 F N -4.555 115.357 119.950 -0.064 0.000 2.603 58 F HA 0.132 4.618 4.527 -0.068 0.000 0.317 58 F C -0.524 175.219 175.800 -0.095 0.000 1.066 58 F CA -1.217 56.755 58.000 -0.048 0.000 0.941 58 F CB 2.018 41.057 39.000 0.065 0.000 1.291 58 F HN -0.986 7.453 8.300 0.231 0.000 0.472 59 L N -0.697 120.565 121.223 0.065 0.000 2.072 59 L HA -0.151 4.231 4.340 0.069 0.000 0.205 59 L C 0.144 177.109 176.870 0.159 0.000 1.079 59 L CA 1.179 56.066 54.840 0.079 0.000 0.752 59 L CB 0.069 42.156 42.059 0.046 0.000 0.906 59 L HN 0.006 8.249 8.230 0.020 0.000 0.436 60 E N -0.786 119.528 120.200 0.190 0.000 2.257 60 E HA -0.072 4.350 4.350 0.121 0.000 0.278 60 E C 0.188 176.869 176.600 0.135 0.000 1.049 60 E CA 0.110 56.601 56.400 0.151 0.000 0.876 60 E CB 0.147 29.934 29.700 0.145 0.000 1.035 60 E HN -0.166 8.348 8.360 0.256 0.000 0.419 61 K N 3.471 123.931 120.400 0.101 0.000 2.418 61 K HA -0.093 4.277 4.320 0.083 0.000 0.195 61 K C 1.655 178.286 176.600 0.052 0.000 1.035 61 K CA 1.461 57.793 56.287 0.075 0.000 1.003 61 K CB -0.230 32.306 32.500 0.059 0.000 0.793 61 K HN 0.538 8.843 8.250 0.092 0.000 0.494 62 D N -0.203 120.229 120.400 0.054 0.000 2.178 62 D HA -0.240 4.414 4.640 0.023 0.000 0.201 62 D C 1.553 177.881 176.300 0.046 0.000 0.980 62 D CA 2.712 56.736 54.000 0.040 0.000 0.842 62 D CB -0.126 40.701 40.800 0.046 0.000 0.948 62 D HN 0.195 8.564 8.370 0.065 0.039 0.472 63 L N -2.015 119.250 121.223 0.070 0.000 2.275 63 L HA -0.168 4.270 4.340 0.164 0.000 0.215 63 L C 0.977 177.902 176.870 0.091 0.000 1.119 63 L CA 1.911 56.817 54.840 0.110 0.000 0.790 63 L CB -0.619 41.479 42.059 0.065 0.000 0.919 63 L HN -0.333 7.920 8.230 0.073 0.020 0.443 64 V N -1.908 118.028 119.914 0.036 0.000 2.667 64 V HA -0.427 3.683 4.120 -0.017 0.000 0.252 64 V C 1.602 177.670 176.094 -0.044 0.000 1.065 64 V CA 3.890 66.187 62.300 -0.006 0.000 1.083 64 V CB -0.203 31.620 31.823 -0.001 0.000 0.692 64 V HN -0.431 7.613 8.190 0.041 0.171 0.468 65 E N -0.255 119.914 120.200 -0.052 0.000 2.023 65 E HA -0.193 4.106 4.350 -0.085 0.000 0.196 65 E C -0.760 175.736 176.600 -0.174 0.000 1.003 65 E CA 5.371 61.714 56.400 -0.095 0.000 0.809 65 E CB -2.204 27.447 29.700 -0.083 0.000 0.755 65 E HN -0.576 7.768 8.360 -0.027 0.000 0.449 66 P HA -0.104 4.011 4.420 -0.508 0.000 0.219 66 P C 1.278 178.302 177.300 -0.460 0.000 1.150 66 P CA 2.593 65.336 63.100 -0.595 0.000 0.814 66 P CB -0.246 30.755 31.700 -1.166 0.000 0.787 67 L N -1.935 119.210 121.223 -0.130 0.000 2.127 67 L HA -0.296 4.155 4.340 0.185 0.000 0.211 67 L C 1.634 178.424 176.870 -0.134 0.000 1.089 67 L CA 2.960 57.804 54.840 0.006 0.000 0.757 67 L CB -0.655 41.404 42.059 0.000 0.000 0.899 67 L HN -0.563 7.632 8.230 -0.058 0.000 0.434 68 C N -1.532 117.685 119.300 -0.138 0.000 2.518 68 C HA -0.301 4.072 4.460 -0.145 0.000 0.279 68 C C 1.744 176.665 174.990 -0.115 0.000 1.279 68 C CA 3.007 61.947 59.018 -0.129 0.000 1.703 68 C CB -0.823 26.855 27.740 -0.103 0.000 2.072 68 C HN -0.242 7.798 8.230 -0.129 0.112 0.487 69 R N -0.242 120.177 120.500 -0.135 0.000 2.073 69 R HA -0.416 3.872 4.340 -0.086 0.000 0.234 69 R C 2.526 178.771 176.300 -0.092 0.000 1.134 69 R CA 4.217 60.245 56.100 -0.121 0.000 0.952 69 R CB -0.219 29.984 30.300 -0.162 0.000 0.850 69 R HN 0.339 8.512 8.270 -0.161 0.000 0.433 70 R N -2.886 117.547 120.500 -0.112 0.000 2.115 70 R HA -0.188 4.149 4.340 -0.006 0.000 0.230 70 R C 2.224 178.599 176.300 0.125 0.000 1.111 70 R CA 1.516 57.616 56.100 -0.001 0.000 0.976 70 R CB -0.864 29.470 30.300 0.057 0.000 0.870 70 R HN 0.104 8.258 8.270 -0.194 0.000 0.445 71 L N -0.072 121.171 121.223 0.034 0.000 2.005 71 L HA -0.262 4.165 4.340 0.144 0.000 0.207 71 L C 1.884 178.851 176.870 0.161 0.000 1.072 71 L CA 2.788 57.646 54.840 0.029 0.000 0.744 71 L CB -1.068 40.844 42.059 -0.246 0.000 0.895 71 L HN -0.586 7.613 8.230 -0.052 0.000 0.433 72 N N -1.062 117.666 118.700 0.047 0.000 2.104 72 N HA -0.377 4.395 4.740 0.053 0.000 0.190 72 N C 2.241 177.780 175.510 0.048 0.000 1.024 72 N CA 3.720 56.793 53.050 0.039 0.000 0.853 72 N CB 0.275 38.757 38.487 -0.008 0.000 1.008 72 N HN 0.135 8.507 8.380 -0.013 0.000 0.424 73 T N 1.070 115.641 114.554 0.028 0.000 2.788 73 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 73 T C 2.225 176.918 174.700 -0.012 0.000 1.044 73 T CA 3.536 65.636 62.100 0.001 0.000 1.139 73 T CB 0.087 68.942 68.868 -0.022 0.000 0.867 73 T HN -0.112 8.139 8.240 0.018 0.000 0.454 74 L N -1.741 119.469 121.223 -0.021 0.000 2.270 74 L HA -0.151 4.097 4.340 -0.152 0.000 0.210 74 L C 1.108 177.995 176.870 0.029 0.000 1.104 74 L CA 1.830 56.586 54.840 -0.140 0.000 0.804 74 L CB -0.637 41.048 42.059 -0.624 0.000 0.937 74 L HN -0.604 7.660 8.230 0.058 0.000 0.450 75 N N 0.513 119.294 118.700 0.135 0.000 2.104 75 N HA -0.396 4.465 4.740 0.201 0.000 0.190 75 N C 1.926 177.490 175.510 0.089 0.000 1.024 75 N CA 3.688 56.828 53.050 0.150 0.000 0.853 75 N CB -0.245 38.324 38.487 0.137 0.000 1.008 75 N HN -0.366 8.016 8.380 0.165 0.097 0.424 76 K N 0.555 120.990 120.400 0.059 0.000 2.044 76 K HA -0.219 4.123 4.320 0.038 0.000 0.210 76 K C 1.892 178.519 176.600 0.044 0.000 1.049 76 K CA 2.777 59.089 56.287 0.041 0.000 0.927 76 K CB -0.504 32.012 32.500 0.026 0.000 0.713 76 K HN -0.547 7.736 8.250 0.054 0.000 0.443 77 C N -1.838 117.495 119.300 0.054 0.000 2.475 77 C HA -0.108 4.379 4.460 0.045 0.000 0.279 77 C C 1.612 176.644 174.990 0.069 0.000 1.322 77 C CA 0.874 59.931 59.018 0.065 0.000 1.734 77 C CB 0.092 27.889 27.740 0.095 0.000 2.005 77 C HN -0.596 7.664 8.230 0.051 0.000 0.495 78 A N 0.514 123.391 122.820 0.095 0.000 1.898 78 A HA -0.230 4.101 4.320 0.020 0.000 0.216 78 A C -0.237 177.374 177.584 0.045 0.000 1.181 78 A CA 1.890 53.968 52.037 0.069 0.000 0.620 78 A CB 0.262 19.337 19.000 0.124 0.000 0.819 78 A HN 0.193 8.412 8.150 0.116 0.000 0.442 79 S N -5.414 110.317 115.700 0.053 0.000 3.350 79 S HA -0.471 4.025 4.470 0.043 0.000 0.341 79 S C -0.453 174.169 174.600 0.036 0.000 1.176 79 S CA 0.377 58.600 58.200 0.039 0.000 0.972 79 S CB -1.036 62.180 63.200 0.027 0.000 0.953 79 S HN -0.172 8.177 8.310 0.066 0.000 0.565 80 M N 1.332 120.960 119.600 0.046 0.000 2.251 80 M HA -0.107 4.390 4.480 0.029 0.000 0.346 80 M C 0.448 176.771 176.300 0.039 0.000 1.499 80 M CA 0.604 55.929 55.300 0.041 0.000 1.128 80 M CB -0.652 31.980 32.600 0.054 0.000 1.809 80 M HN -0.379 7.889 8.290 0.061 0.059 0.464 81 K N 0.000 120.417 120.400 0.028 0.000 0.000 81 K HA 0.000 4.332 4.320 0.019 0.000 0.000 81 K CA 0.000 56.301 56.287 0.024 0.000 0.000 81 K CB 0.000 32.514 32.500 0.024 0.000 0.000 81 K HN 0.000 8.264 8.250 0.024 0.000 0.000