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 1tiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIEVEKPLYG VEVFVGETAH FEIELSEPDV HGQWKLKGQP LTASPDCEII DATA SEQUENCE EDGKKHILIL HNCQLGMTGE VSFQAANAKS AANLKVKEL 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 L HA 0.000 4.343 4.340 0.005 0.000 0.249 1 L C 0.000 176.879 176.870 0.016 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 I N -0.068 120.511 120.570 0.016 0.000 2.607 2 I HA 0.460 4.650 4.170 0.033 0.000 0.305 2 I C -0.470 175.661 176.117 0.022 0.000 0.995 2 I CA -2.976 58.341 61.300 0.028 0.000 1.148 2 I CB 1.595 39.620 38.000 0.042 0.000 1.323 2 I HN -0.132 8.241 8.210 0.007 -0.159 0.461 3 E N 2.229 122.447 120.200 0.029 0.000 2.641 3 E HA 0.058 4.417 4.350 0.015 0.000 0.224 3 E C -0.701 175.918 176.600 0.032 0.000 0.951 3 E CA -1.643 54.770 56.400 0.023 0.000 1.102 3 E CB 2.568 32.279 29.700 0.018 0.000 1.091 3 E HN 0.076 8.457 8.360 0.035 0.000 0.507 4 V N -0.666 119.276 119.914 0.047 0.000 4.273 4 V HA -0.364 3.800 4.120 0.073 0.000 0.450 4 V C 0.205 176.325 176.094 0.042 0.000 0.683 4 V CA 1.266 63.600 62.300 0.058 0.000 1.815 4 V CB -1.264 30.596 31.823 0.060 0.000 2.190 4 V HN -0.105 8.117 8.190 0.053 0.000 0.492 5 E N 7.349 127.572 120.200 0.039 0.000 2.250 5 E HA -0.121 4.244 4.350 0.025 0.000 0.192 5 E C 0.064 176.682 176.600 0.030 0.000 0.986 5 E CA 0.699 57.116 56.400 0.029 0.000 0.849 5 E CB 1.054 30.767 29.700 0.023 0.000 0.797 5 E HN 0.371 8.757 8.360 0.043 0.000 0.482 6 K N 0.428 120.852 120.400 0.039 0.000 2.507 6 K HA 0.505 4.845 4.320 0.034 0.000 0.253 6 K C -2.174 174.464 176.600 0.064 0.000 0.969 6 K CA -3.488 52.825 56.287 0.043 0.000 0.908 6 K CB 1.721 34.243 32.500 0.037 0.000 1.127 6 K HN -0.749 7.528 8.250 0.045 0.000 0.437 7 P HA -0.024 4.441 4.420 0.075 0.000 0.277 7 P C -0.579 176.804 177.300 0.138 0.000 1.276 7 P CA -0.771 62.382 63.100 0.088 0.000 0.788 7 P CB 0.559 32.307 31.700 0.081 0.000 1.114 8 L N -1.504 119.823 121.223 0.174 0.000 2.603 8 L HA -0.016 4.725 4.340 0.332 -0.202 0.173 8 L C 0.042 177.143 176.870 0.384 0.000 1.087 8 L CA 0.102 55.126 54.840 0.307 0.000 1.011 8 L CB 1.254 43.507 42.059 0.323 0.000 1.695 8 L HN 0.008 8.316 8.230 0.131 0.000 0.494 9 Y N -0.829 119.639 120.300 0.280 0.000 2.436 9 Y HA 0.156 4.786 4.550 0.133 0.000 0.327 9 Y C -1.436 174.604 175.900 0.232 0.000 1.138 9 Y CA -0.614 57.588 58.100 0.171 0.000 1.042 9 Y CB 2.897 41.400 38.460 0.071 0.000 1.302 9 Y HN -0.235 8.425 8.280 0.633 0.000 0.439 10 G N 3.979 112.593 108.800 -0.310 0.000 2.432 10 G HA2 0.097 4.383 3.960 0.095 0.000 0.257 10 G HA3 0.097 3.956 3.960 -0.168 0.000 0.257 10 G C -2.174 172.345 174.900 -0.636 0.000 1.238 10 G CA -0.022 44.927 45.100 -0.252 0.000 0.838 10 G HN 0.156 8.365 8.290 -0.137 0.000 0.547 11 V N 2.279 122.024 119.914 -0.283 0.000 3.147 11 V HA 0.379 4.307 4.120 -0.321 0.000 0.299 11 V C -2.050 173.990 176.094 -0.090 0.000 1.302 11 V CA -1.798 60.328 62.300 -0.289 0.000 1.015 11 V CB 3.712 35.295 31.823 -0.401 0.000 1.086 11 V HN -0.263 7.917 8.190 -0.016 0.000 0.437 12 E N 4.665 124.827 120.200 -0.062 0.000 2.254 12 E HA 0.665 5.154 4.350 -0.011 -0.145 0.261 12 E C -1.212 175.392 176.600 0.007 0.000 1.051 12 E CA -1.109 55.280 56.400 -0.019 0.000 0.902 12 E CB 1.643 31.332 29.700 -0.019 0.000 1.168 12 E HN 0.024 8.341 8.360 -0.072 0.000 0.423 13 V N -1.365 118.554 119.914 0.008 0.000 3.077 13 V HA 0.177 4.479 4.120 0.110 -0.117 0.299 13 V C -2.689 173.427 176.094 0.036 0.000 1.276 13 V CA -1.396 60.939 62.300 0.059 0.000 0.993 13 V CB 3.840 35.690 31.823 0.046 0.000 1.076 13 V HN -0.076 8.092 8.190 -0.036 0.000 0.434 14 F N 6.148 126.101 119.950 0.005 0.000 2.420 14 F HA 0.115 4.787 4.527 0.009 -0.139 0.352 14 F C -0.139 175.669 175.800 0.012 0.000 1.108 14 F CA -0.508 57.497 58.000 0.008 0.000 1.162 14 F CB 1.788 40.792 39.000 0.007 0.000 1.118 14 F HN -0.099 8.694 8.300 0.344 -0.287 0.510 15 V N 6.922 126.877 119.914 0.068 0.000 2.596 15 V HA -0.407 3.840 4.120 0.050 -0.097 0.260 15 V C -0.688 175.478 176.094 0.120 0.000 0.968 15 V CA 1.187 63.529 62.300 0.071 0.000 1.172 15 V CB -1.361 30.479 31.823 0.029 0.000 1.014 15 V HN -0.123 8.016 8.190 -0.085 0.000 0.468 16 G N 7.578 116.445 108.800 0.112 0.000 3.685 16 G HA2 -0.137 3.878 3.960 0.092 0.000 0.215 16 G HA3 -0.137 3.888 3.960 0.109 0.000 0.215 16 G C -0.940 174.018 174.900 0.098 0.000 0.987 16 G CA 0.144 45.306 45.100 0.104 0.000 0.884 16 G HN -0.046 8.303 8.290 0.098 0.000 0.406 17 E N 1.898 122.155 120.200 0.094 0.000 4.416 17 E HA 0.259 4.645 4.350 0.061 0.000 0.416 17 E C -1.696 174.898 176.600 -0.011 0.000 1.099 17 E CA -0.494 55.940 56.400 0.057 0.000 2.560 17 E CB 0.813 30.553 29.700 0.067 0.000 1.873 17 E HN 0.024 8.458 8.360 0.124 0.000 0.726 18 T N -4.981 109.525 114.554 -0.079 0.000 2.916 18 T HA 0.539 4.882 4.350 -0.287 -0.165 0.298 18 T C -1.010 173.551 174.700 -0.232 0.000 1.031 18 T CA -1.840 60.096 62.100 -0.274 0.000 0.993 18 T CB 2.981 71.555 68.868 -0.491 0.000 1.045 18 T HN -0.132 8.094 8.240 -0.023 0.000 0.454 19 A N 3.832 126.500 122.820 -0.253 0.000 2.257 19 A HA 0.326 4.584 4.320 -0.103 0.000 0.290 19 A C -1.998 175.305 177.584 -0.468 0.000 1.201 19 A CA -1.064 50.864 52.037 -0.182 0.000 0.863 19 A CB 1.601 20.649 19.000 0.080 0.000 1.256 19 A HN -0.135 7.771 8.150 -0.233 0.104 0.506 20 H N -1.872 117.029 119.070 -0.282 0.000 3.278 20 H HA 0.502 5.273 4.556 -0.106 -0.278 0.326 20 H C -1.143 173.941 175.328 -0.406 0.000 1.113 20 H CA -0.698 55.212 56.048 -0.230 0.000 1.553 20 H CB 2.439 32.092 29.762 -0.183 0.000 1.997 20 H HN 0.078 8.055 8.280 -0.505 0.000 0.456 21 F N 4.077 124.064 119.950 0.062 0.000 2.426 21 F HA 0.295 4.963 4.527 0.235 0.000 0.348 21 F C -1.075 174.862 175.800 0.227 0.000 1.124 21 F CA -0.827 57.295 58.000 0.202 0.000 1.008 21 F CB 2.349 41.572 39.000 0.371 0.000 1.139 21 F HN -0.311 8.131 8.300 0.237 0.000 0.452 22 E N 3.140 123.556 120.200 0.360 0.000 2.222 22 E HA 0.780 5.470 4.350 0.277 -0.174 0.267 22 E C -1.687 175.097 176.600 0.308 0.000 0.963 22 E CA -1.671 54.901 56.400 0.286 0.000 0.837 22 E CB 3.760 33.543 29.700 0.138 0.000 1.183 22 E HN 0.472 9.011 8.360 0.298 0.000 0.403 23 I N 1.076 121.792 120.570 0.244 0.000 2.690 23 I HA 0.365 4.746 4.170 0.129 -0.134 0.286 23 I C -2.791 173.388 176.117 0.104 0.000 1.313 23 I CA -0.194 61.194 61.300 0.148 0.000 1.070 23 I CB 3.481 41.524 38.000 0.071 0.000 1.323 23 I HN -0.139 8.213 8.210 0.236 0.000 0.432 24 E N 8.588 128.829 120.200 0.069 0.000 2.175 24 E HA 0.379 4.730 4.350 0.002 0.000 0.278 24 E C -1.123 175.512 176.600 0.058 0.000 0.969 24 E CA -1.349 55.072 56.400 0.035 0.000 0.796 24 E CB 2.388 32.098 29.700 0.017 0.000 1.104 24 E HN 0.014 8.415 8.360 0.067 0.000 0.395 25 L N 3.418 124.680 121.223 0.065 0.000 2.488 25 L HA 0.117 4.518 4.340 0.101 0.000 0.249 25 L C 0.438 177.339 176.870 0.052 0.000 1.151 25 L CA 0.150 55.044 54.840 0.091 0.000 0.806 25 L CB 0.603 42.748 42.059 0.145 0.000 1.261 25 L HN 0.231 8.477 8.230 0.026 0.000 0.484 26 S N -2.753 112.978 115.700 0.052 0.000 2.478 26 S HA -0.105 4.381 4.470 0.028 0.000 0.222 26 S C -0.356 174.263 174.600 0.032 0.000 1.008 26 S CA 0.784 59.005 58.200 0.034 0.000 0.928 26 S CB 0.710 63.929 63.200 0.032 0.000 0.781 26 S HN 0.089 8.436 8.310 0.062 0.000 0.518 27 E N 2.050 122.276 120.200 0.042 0.000 2.222 27 E HA 0.338 4.706 4.350 0.030 0.000 0.267 27 E C -2.363 174.262 176.600 0.042 0.000 0.884 27 E CA -3.065 53.359 56.400 0.040 0.000 0.764 27 E CB 0.998 30.726 29.700 0.047 0.000 1.169 27 E HN -0.329 8.035 8.360 0.056 0.030 0.413 28 P HA -0.010 4.409 4.420 -0.001 0.000 0.289 28 P C -0.895 176.434 177.300 0.048 0.000 1.299 28 P CA -0.350 62.762 63.100 0.020 0.000 0.766 28 P CB 0.698 32.405 31.700 0.011 0.000 1.226 29 D N -2.441 117.988 120.400 0.048 0.000 2.927 29 D HA -0.368 4.321 4.640 0.082 0.000 0.236 29 D C -1.314 175.076 176.300 0.151 0.000 1.163 29 D CA 1.661 55.713 54.000 0.086 0.000 0.801 29 D CB -0.758 40.083 40.800 0.068 0.000 0.975 29 D HN -0.137 8.247 8.370 0.023 0.000 0.413 30 V N -0.837 119.202 119.914 0.208 0.000 3.114 30 V HA 0.201 4.518 4.120 0.328 0.000 0.308 30 V C -2.138 174.258 176.094 0.504 0.000 1.168 30 V CA -1.196 61.297 62.300 0.321 0.000 1.015 30 V CB 4.764 36.754 31.823 0.277 0.000 1.050 30 V HN -0.648 7.641 8.190 0.164 0.000 0.433 31 H N -0.322 118.922 119.070 0.289 0.000 2.930 31 H HA 0.346 5.161 4.556 0.431 0.000 0.371 31 H C -1.333 174.087 175.328 0.153 0.000 1.169 31 H CA -2.016 54.198 56.048 0.277 0.000 1.157 31 H CB 2.455 32.326 29.762 0.182 0.000 1.789 31 H HN 0.047 8.354 8.280 0.045 0.000 0.547 32 G N -1.070 107.787 108.800 0.095 0.000 3.198 32 G HA2 0.238 4.004 3.960 -0.324 0.000 0.166 32 G HA3 0.238 4.072 3.960 -0.463 -0.152 0.166 32 G C -2.238 172.661 174.900 -0.002 0.000 1.134 32 G CA -0.062 44.928 45.100 -0.183 0.000 0.941 32 G HN 0.006 8.453 8.290 0.263 0.000 0.639 33 Q N -1.296 118.402 119.800 -0.170 0.000 2.503 33 Q HA 0.219 4.797 4.340 0.398 0.000 0.268 33 Q C -2.306 173.795 176.000 0.167 0.000 0.982 33 Q CA -0.467 55.426 55.803 0.151 0.000 0.907 33 Q CB 3.470 32.199 28.738 -0.016 0.000 1.467 33 Q HN -0.256 7.403 8.270 -1.019 0.000 0.394 34 W N 2.120 123.532 121.300 0.187 0.000 2.481 34 W HA 0.340 5.165 4.660 0.276 0.000 0.369 34 W C -0.758 175.783 176.519 0.037 0.000 1.235 34 W CA -1.000 56.453 57.345 0.180 0.000 1.344 34 W CB 2.443 31.995 29.460 0.154 0.000 1.360 34 W HN 0.347 8.951 8.180 0.706 0.000 0.658 35 K N -5.388 115.146 120.400 0.224 0.000 2.735 35 K HA 0.220 4.601 4.320 0.102 0.000 0.295 35 K C -2.381 174.239 176.600 0.033 0.000 1.052 35 K CA -0.781 55.561 56.287 0.091 0.000 0.853 35 K CB 2.012 34.528 32.500 0.026 0.000 1.535 35 K HN -0.326 8.072 8.250 0.247 0.000 0.383 36 L N -0.023 121.202 121.223 0.004 0.000 2.606 36 L HA -0.039 4.271 4.340 -0.050 0.000 0.148 36 L C 1.124 177.969 176.870 -0.042 0.000 1.534 36 L CA 0.497 55.319 54.840 -0.029 0.000 2.847 36 L CB -0.211 41.837 42.059 -0.019 0.000 2.929 36 L HN 0.342 8.578 8.230 0.011 0.000 0.814 37 K N -1.133 119.244 120.400 -0.038 0.000 2.228 37 K HA -0.355 4.091 4.320 -0.044 -0.152 0.205 37 K C 0.371 176.946 176.600 -0.042 0.000 1.045 37 K CA 2.224 58.488 56.287 -0.039 0.000 0.931 37 K CB 0.035 32.517 32.500 -0.030 0.000 0.727 37 K HN 0.278 8.509 8.250 -0.032 0.000 0.458 38 G N -3.915 104.862 108.800 -0.038 0.000 3.715 38 G HA2 -0.027 3.899 3.960 -0.057 0.000 0.228 38 G HA3 -0.027 3.904 3.960 -0.048 0.000 0.228 38 G C -1.862 173.017 174.900 -0.035 0.000 1.825 38 G CA -0.463 44.610 45.100 -0.045 0.000 1.134 38 G HN -0.522 7.706 8.290 -0.031 0.044 0.556 39 Q N -0.368 119.419 119.800 -0.023 0.000 2.347 39 Q HA 0.369 4.698 4.340 -0.019 0.000 0.265 39 Q C -2.544 173.455 176.000 -0.001 0.000 1.024 39 Q CA -3.018 52.776 55.803 -0.014 0.000 0.731 39 Q CB 2.893 31.625 28.738 -0.010 0.000 1.245 39 Q HN -0.283 7.975 8.270 -0.019 0.000 0.472 40 P HA 0.076 4.515 4.420 0.032 0.000 0.275 40 P C -0.411 176.901 177.300 0.020 0.000 1.276 40 P CA -0.269 62.839 63.100 0.014 0.000 0.782 40 P CB 0.046 31.746 31.700 -0.001 0.000 0.851 41 L N 3.565 124.807 121.223 0.032 0.000 2.836 41 L HA 0.475 4.826 4.340 0.019 0.000 0.216 41 L C -0.484 176.406 176.870 0.034 0.000 1.861 41 L CA -0.753 54.103 54.840 0.027 0.000 2.145 41 L CB 0.271 42.346 42.059 0.025 0.000 2.671 41 L HN -0.322 7.935 8.230 0.045 0.000 0.594 42 T N -2.949 111.623 114.554 0.030 0.000 2.879 42 T HA 0.164 4.537 4.350 0.038 0.000 0.290 42 T C -1.316 173.402 174.700 0.029 0.000 0.993 42 T CA -0.966 61.152 62.100 0.030 0.000 0.975 42 T CB 1.531 70.412 68.868 0.021 0.000 0.981 42 T HN -0.244 8.011 8.240 0.025 0.000 0.439 43 A N 5.092 127.932 122.820 0.033 0.000 2.526 43 A HA -0.176 4.261 4.320 0.029 -0.099 0.267 43 A C -0.904 176.688 177.584 0.012 0.000 1.095 43 A CA 1.103 53.156 52.037 0.026 0.000 0.775 43 A CB -0.425 18.592 19.000 0.028 0.000 1.036 43 A HN 0.456 8.630 8.150 0.040 0.000 0.510 44 S N 2.569 118.272 115.700 0.005 0.000 5.361 44 S HA 0.031 4.490 4.470 -0.018 0.000 0.140 44 S C -1.017 173.575 174.600 -0.014 0.000 1.100 44 S CA 0.766 58.961 58.200 -0.008 0.000 1.373 44 S CB -0.356 62.843 63.200 -0.002 0.000 1.803 44 S HN 0.285 8.602 8.310 0.011 0.000 0.495 45 P HA 0.011 4.427 4.420 -0.008 0.000 0.209 45 P C -0.739 176.563 177.300 0.004 0.000 1.203 45 P CA 1.654 64.753 63.100 -0.002 0.000 0.916 45 P CB 0.392 32.095 31.700 0.005 0.000 0.763 46 D N -1.170 119.242 120.400 0.020 0.000 2.861 46 D HA 0.088 4.758 4.640 0.050 0.000 0.357 46 D C -1.720 174.616 176.300 0.059 0.000 1.250 46 D CA -0.058 53.968 54.000 0.043 0.000 0.802 46 D CB -0.564 40.259 40.800 0.038 0.000 1.141 46 D HN 0.080 8.462 8.370 0.020 0.000 0.489 47 C N -0.684 118.655 119.300 0.064 0.000 3.181 47 C HA 0.018 4.517 4.460 0.065 0.000 0.362 47 C C -2.198 172.834 174.990 0.070 0.000 1.125 47 C CA -0.721 58.335 59.018 0.064 0.000 1.265 47 C CB 2.499 30.265 27.740 0.043 0.000 1.632 47 C HN -0.358 7.901 8.230 0.048 0.000 0.525 48 E N 5.384 125.620 120.200 0.059 0.000 2.761 48 E HA 0.284 4.657 4.350 0.040 0.000 0.266 48 E C -1.732 174.842 176.600 -0.045 0.000 1.097 48 E CA -0.841 55.587 56.400 0.047 0.000 0.773 48 E CB 1.927 31.732 29.700 0.175 0.000 1.453 48 E HN 0.100 8.474 8.360 0.024 0.000 0.388 49 I N 2.627 123.164 120.570 -0.055 0.000 2.395 49 I HA -0.034 3.950 4.170 -0.310 0.000 0.289 49 I C -0.480 175.593 176.117 -0.074 0.000 1.023 49 I CA 0.160 61.373 61.300 -0.144 0.000 1.350 49 I CB 0.846 38.816 38.000 -0.051 0.000 1.409 49 I HN 0.082 8.287 8.210 -0.009 0.000 0.507 50 I N 7.314 127.818 120.570 -0.109 0.000 2.730 50 I HA 0.416 4.598 4.170 0.021 0.000 0.298 50 I C -2.851 173.284 176.117 0.030 0.000 1.089 50 I CA -1.411 59.880 61.300 -0.014 0.000 1.041 50 I CB 3.365 41.356 38.000 -0.014 0.000 1.235 50 I HN 0.097 8.170 8.210 -0.228 0.000 0.423 51 E N 5.159 125.414 120.200 0.091 0.000 2.375 51 E HA 0.196 4.624 4.350 0.130 0.000 0.280 51 E C -2.099 174.567 176.600 0.111 0.000 0.972 51 E CA -0.877 55.616 56.400 0.155 0.000 0.782 51 E CB 2.998 32.896 29.700 0.330 0.000 1.229 51 E HN 0.061 8.469 8.360 0.081 0.000 0.439 52 D N 2.287 122.730 120.400 0.073 0.000 2.469 52 D HA 0.233 4.907 4.640 0.057 0.000 0.215 52 D C 0.479 176.805 176.300 0.043 0.000 1.154 52 D CA -1.164 52.865 54.000 0.049 0.000 0.832 52 D CB 0.955 41.768 40.800 0.022 0.000 1.008 52 D HN 0.325 8.726 8.370 0.051 0.000 0.506 53 G N -0.602 108.230 108.800 0.053 0.000 2.284 53 G HA2 -0.401 3.781 3.960 0.103 0.000 0.247 53 G HA3 -0.401 3.595 3.960 0.060 0.000 0.247 53 G C 0.298 175.175 174.900 -0.038 0.000 1.012 53 G CA 0.965 46.093 45.100 0.045 0.000 0.618 53 G HN 0.004 8.285 8.290 0.077 0.056 0.521 54 K N -1.721 118.645 120.400 -0.056 0.000 2.323 54 K HA -0.006 4.282 4.320 -0.052 0.000 0.197 54 K C 0.025 176.544 176.600 -0.134 0.000 1.043 54 K CA 0.641 56.886 56.287 -0.069 0.000 0.997 54 K CB 0.406 32.885 32.500 -0.036 0.000 0.807 54 K HN 0.167 8.289 8.250 -0.034 0.107 0.497 55 K N -2.261 118.017 120.400 -0.204 0.000 2.607 55 K HA 0.068 4.204 4.320 -0.306 0.000 0.287 55 K C -2.621 173.795 176.600 -0.307 0.000 0.996 55 K CA -0.501 55.634 56.287 -0.254 0.000 0.876 55 K CB 2.020 34.465 32.500 -0.091 0.000 1.496 55 K HN -0.731 7.418 8.250 -0.168 0.000 0.415 56 H N 1.017 120.117 119.070 0.051 0.000 2.511 56 H HA 0.349 4.951 4.556 0.077 0.000 0.328 56 H C -1.315 174.053 175.328 0.067 0.000 1.044 56 H CA -1.082 55.012 56.048 0.076 0.000 1.212 56 H CB 1.418 31.173 29.762 -0.012 0.000 1.428 56 H HN -0.267 7.977 8.280 -0.059 0.000 0.483 57 I N 3.131 123.718 120.570 0.028 0.000 2.569 57 I HA 0.297 4.558 4.170 -0.056 -0.125 0.296 57 I C -2.272 173.526 176.117 -0.532 0.000 1.028 57 I CA -1.124 60.092 61.300 -0.141 0.000 1.082 57 I CB 3.519 41.497 38.000 -0.037 0.000 1.264 57 I HN -0.116 8.118 8.210 0.040 0.000 0.429 58 L N 4.579 125.406 121.223 -0.660 0.000 2.342 58 L HA 0.504 4.305 4.340 -0.898 0.000 0.271 58 L C -2.389 174.273 176.870 -0.347 0.000 1.008 58 L CA -1.206 53.160 54.840 -0.789 0.000 0.818 58 L CB 4.505 45.894 42.059 -1.117 0.000 1.296 58 L HN 0.032 8.037 8.230 -0.375 0.000 0.427 59 I N 2.776 123.154 120.570 -0.320 0.000 2.571 59 I HA 0.234 4.237 4.170 -0.636 -0.214 0.286 59 I C -2.053 173.907 176.117 -0.261 0.000 1.134 59 I CA -0.659 60.396 61.300 -0.408 0.000 1.052 59 I CB 3.129 40.922 38.000 -0.345 0.000 1.237 59 I HN -0.291 7.734 8.210 -0.307 0.000 0.435 60 L N 6.760 127.836 121.223 -0.245 0.000 2.318 60 L HA 0.351 4.693 4.340 0.003 0.000 0.277 60 L C -0.506 176.288 176.870 -0.127 0.000 1.008 60 L CA -1.350 53.439 54.840 -0.085 0.000 0.846 60 L CB 1.460 43.520 42.059 0.002 0.000 1.220 60 L HN 0.210 8.328 8.230 -0.297 -0.066 0.423 61 H N 5.245 124.291 119.070 -0.040 0.000 2.326 61 H HA 0.113 4.854 4.556 -0.020 -0.198 0.358 61 H C 0.701 176.031 175.328 0.003 0.000 1.834 61 H CA 0.657 56.694 56.048 -0.018 0.000 1.427 61 H CB 0.785 30.539 29.762 -0.013 0.000 1.638 61 H HN 0.347 8.806 8.280 0.298 0.000 0.567 62 N N -1.175 117.618 118.700 0.156 0.000 2.673 62 N HA -0.469 4.471 4.740 0.087 -0.148 0.291 62 N C -1.124 174.426 175.510 0.068 0.000 1.200 62 N CA 1.037 54.144 53.050 0.094 0.000 0.921 62 N CB -1.760 36.778 38.487 0.084 0.000 1.137 62 N HN 0.095 8.593 8.380 0.196 0.000 0.575 63 C N 0.513 119.845 119.300 0.053 0.000 2.652 63 C HA -0.039 4.729 4.460 0.037 -0.286 0.412 63 C C -0.064 174.938 174.990 0.020 0.000 1.294 63 C CA 1.134 60.172 59.018 0.034 0.000 2.127 63 C CB 1.631 29.388 27.740 0.029 0.000 2.691 63 C HN 0.166 8.427 8.230 0.053 0.000 0.615 64 Q N 2.201 122.009 119.800 0.012 0.000 2.185 64 Q HA 0.010 4.354 4.340 0.006 0.000 0.225 64 Q C 0.278 176.271 176.000 -0.011 0.000 0.983 64 Q CA 0.038 55.843 55.803 0.003 0.000 0.950 64 Q CB 0.975 29.717 28.738 0.005 0.000 1.176 64 Q HN 0.265 8.544 8.270 0.014 0.000 0.510 65 L N -0.688 120.525 121.223 -0.017 0.000 2.263 65 L HA -0.288 4.026 4.340 -0.043 0.000 0.216 65 L C 0.967 177.823 176.870 -0.023 0.000 1.111 65 L CA 2.304 57.127 54.840 -0.028 0.000 0.773 65 L CB -0.068 41.977 42.059 -0.023 0.000 0.906 65 L HN 0.216 8.439 8.230 -0.011 0.000 0.439 66 G N -4.417 104.374 108.800 -0.015 0.000 2.961 66 G HA2 -0.218 3.734 3.960 -0.015 0.000 0.150 66 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.150 66 G C 0.067 174.959 174.900 -0.013 0.000 1.864 66 G CA 0.089 45.181 45.100 -0.013 0.000 0.992 66 G HN -0.464 7.774 8.290 -0.011 0.045 0.458 67 M N -1.964 117.630 119.600 -0.010 0.000 2.480 67 M HA -0.242 4.231 4.480 -0.012 0.000 0.192 67 M C -0.603 175.688 176.300 -0.014 0.000 0.489 67 M CA 1.031 56.324 55.300 -0.011 0.000 0.472 67 M CB -0.724 31.875 32.600 -0.003 0.000 1.682 67 M HN 0.136 8.421 8.290 -0.008 0.000 0.796 68 T N -1.571 112.973 114.554 -0.016 0.000 3.607 68 T HA 0.188 4.642 4.350 -0.016 -0.113 0.225 68 T C 0.023 174.712 174.700 -0.018 0.000 0.904 68 T CA -0.103 61.987 62.100 -0.017 0.000 0.962 68 T CB -1.550 67.307 68.868 -0.018 0.000 1.221 68 T HN 0.021 8.210 8.240 -0.016 0.042 0.641 69 G N 0.027 108.814 108.800 -0.022 0.000 3.264 69 G HA2 0.286 4.233 3.960 -0.022 0.000 0.168 69 G HA3 0.286 4.228 3.960 -0.030 0.000 0.168 69 G C -2.527 172.352 174.900 -0.035 0.000 1.145 69 G CA -0.834 44.250 45.100 -0.027 0.000 0.855 69 G HN -0.570 7.622 8.290 -0.024 0.084 0.629 70 E N -0.844 119.327 120.200 -0.049 0.000 2.293 70 E HA 0.261 4.631 4.350 -0.058 -0.055 0.270 70 E C -1.330 175.203 176.600 -0.112 0.000 0.879 70 E CA -1.854 54.507 56.400 -0.064 0.000 0.756 70 E CB 3.514 33.191 29.700 -0.039 0.000 1.208 70 E HN -0.074 8.258 8.360 -0.047 0.000 0.428 71 V N 4.225 124.022 119.914 -0.196 0.000 2.364 71 V HA 0.052 4.224 4.120 -0.190 -0.166 0.252 71 V C -0.259 175.747 176.094 -0.147 0.000 1.075 71 V CA -0.515 61.634 62.300 -0.252 0.000 1.033 71 V CB -1.149 30.264 31.823 -0.683 0.000 1.116 71 V HN -0.149 7.921 8.190 -0.200 0.000 0.488 72 S N 7.843 123.475 115.700 -0.114 0.000 2.442 72 S HA 0.334 4.934 4.470 -0.123 -0.204 0.297 72 S C -1.275 173.209 174.600 -0.193 0.000 1.131 72 S CA -1.692 56.429 58.200 -0.132 0.000 1.092 72 S CB 1.399 64.536 63.200 -0.106 0.000 0.998 72 S HN -0.330 7.925 8.310 -0.091 0.000 0.478 73 F N 5.745 125.399 119.950 -0.495 0.000 2.432 73 F HA 0.501 4.710 4.527 -0.756 -0.135 0.329 73 F C -2.185 173.354 175.800 -0.435 0.000 1.076 73 F CA -1.427 56.140 58.000 -0.722 0.000 1.018 73 F CB 3.908 42.191 39.000 -1.195 0.000 1.201 73 F HN -0.378 7.817 8.300 -0.174 0.000 0.489 74 Q N 2.840 121.710 119.800 -1.550 0.000 2.397 74 Q HA 0.711 4.788 4.340 -0.683 -0.146 0.275 74 Q C -2.125 173.127 176.000 -1.246 0.000 1.090 74 Q CA -1.484 53.709 55.803 -1.017 0.000 0.809 74 Q CB 4.816 33.208 28.738 -0.577 0.000 1.362 74 Q HN -0.066 6.961 8.270 -2.072 0.000 0.431 75 A N 3.929 126.342 122.820 -0.679 0.000 4.834 75 A HA 0.508 4.517 4.320 -0.518 0.000 0.203 75 A C -0.880 176.542 177.584 -0.271 0.000 0.816 75 A CA -0.471 51.289 52.037 -0.463 0.000 0.730 75 A CB 0.984 19.832 19.000 -0.254 0.000 1.852 75 A HN -0.368 7.493 8.150 -0.481 0.000 0.922 76 A N -0.689 122.024 122.820 -0.178 0.000 1.848 76 A HA -0.244 4.003 4.320 -0.122 0.000 0.217 76 A C 0.038 177.561 177.584 -0.101 0.000 1.220 76 A CA 2.770 54.738 52.037 -0.115 0.000 0.645 76 A CB -0.323 18.643 19.000 -0.056 0.000 0.842 76 A HN 0.649 8.714 8.150 -0.143 0.000 0.451 77 N N -4.373 114.278 118.700 -0.082 0.000 2.286 77 N HA -0.012 4.676 4.740 -0.086 0.000 0.245 77 N C -1.467 174.002 175.510 -0.069 0.000 1.363 77 N CA -0.199 52.807 53.050 -0.073 0.000 0.822 77 N CB 0.916 39.377 38.487 -0.045 0.000 1.345 77 N HN -0.032 8.309 8.380 -0.065 0.000 0.494 78 A N -0.043 122.729 122.820 -0.080 0.000 2.313 78 A HA 0.210 4.504 4.320 -0.043 0.000 0.323 78 A C -2.135 175.386 177.584 -0.104 0.000 1.133 78 A CA -0.591 51.412 52.037 -0.058 0.000 0.847 78 A CB 1.743 20.739 19.000 -0.006 0.000 1.308 78 A HN -0.502 7.588 8.150 -0.101 0.000 0.475 79 K N -2.869 117.487 120.400 -0.073 0.000 2.616 79 K HA 0.603 5.047 4.320 -0.172 -0.227 0.255 79 K C -1.211 175.356 176.600 -0.055 0.000 0.995 79 K CA -0.461 55.762 56.287 -0.107 0.000 0.860 79 K CB 1.099 33.530 32.500 -0.116 0.000 1.264 79 K HN 0.053 8.280 8.250 -0.039 0.000 0.451 80 S N 2.808 118.483 115.700 -0.042 0.000 2.738 80 S HA 0.288 4.756 4.470 -0.002 0.000 0.284 80 S C -1.158 173.416 174.600 -0.043 0.000 1.146 80 S CA -1.156 57.032 58.200 -0.020 0.000 0.997 80 S CB 1.527 64.722 63.200 -0.007 0.000 1.081 80 S HN 0.160 8.442 8.310 -0.046 0.000 0.553 81 A N -0.558 122.255 122.820 -0.012 0.000 2.475 81 A HA 0.136 4.614 4.320 -0.050 -0.188 0.300 81 A C -1.595 176.004 177.584 0.025 0.000 1.089 81 A CA 0.087 52.112 52.037 -0.019 0.000 0.948 81 A CB 0.911 19.897 19.000 -0.023 0.000 1.508 81 A HN 0.166 8.327 8.150 0.018 0.000 0.385 82 A N 2.702 125.548 122.820 0.044 0.000 2.298 82 A HA 0.286 4.681 4.320 0.126 0.000 0.302 82 A C -1.721 175.904 177.584 0.068 0.000 1.177 82 A CA -1.971 50.138 52.037 0.119 0.000 0.912 82 A CB 1.901 21.077 19.000 0.292 0.000 1.331 82 A HN 0.362 8.514 8.150 0.003 0.000 0.504 83 N N -2.308 116.449 118.700 0.096 0.000 2.430 83 N HA 0.069 4.822 4.740 0.022 0.000 0.292 83 N C -1.743 173.827 175.510 0.100 0.000 1.051 83 N CA -0.095 52.986 53.050 0.052 0.000 0.917 83 N CB 2.043 40.543 38.487 0.022 0.000 1.164 83 N HN -0.054 8.477 8.380 0.118 -0.080 0.484 84 L N 5.401 126.652 121.223 0.047 0.000 2.406 84 L HA 0.441 4.909 4.340 0.214 0.000 0.272 84 L C -2.520 174.373 176.870 0.038 0.000 0.980 84 L CA -0.512 54.378 54.840 0.083 0.000 0.831 84 L CB 3.636 45.679 42.059 -0.027 0.000 1.253 84 L HN 0.065 8.301 8.230 0.010 0.000 0.406 85 K N 5.148 125.572 120.400 0.040 0.000 2.427 85 K HA 0.364 4.679 4.320 -0.009 0.000 0.252 85 K C -1.904 174.684 176.600 -0.020 0.000 0.931 85 K CA -1.339 54.946 56.287 -0.003 0.000 0.793 85 K CB 3.758 36.248 32.500 -0.017 0.000 1.211 85 K HN -0.408 7.884 8.250 0.070 0.000 0.426 86 V N 2.721 122.610 119.914 -0.041 0.000 2.644 86 V HA 0.165 4.249 4.120 -0.060 0.000 0.295 86 V C -0.062 175.944 176.094 -0.146 0.000 1.053 86 V CA -1.777 60.479 62.300 -0.072 0.000 0.987 86 V CB 0.506 32.299 31.823 -0.050 0.000 1.006 86 V HN 0.458 8.626 8.190 -0.037 0.000 0.472 87 K N 4.614 124.859 120.400 -0.259 0.000 2.316 87 K HA 0.383 4.516 4.320 -0.312 0.000 0.251 87 K C -0.767 175.513 176.600 -0.534 0.000 0.934 87 K CA -1.600 54.417 56.287 -0.450 0.000 0.802 87 K CB 3.123 35.198 32.500 -0.710 0.000 1.171 87 K HN 0.165 8.270 8.250 -0.242 0.000 0.426 88 E N 3.513 123.483 120.200 -0.384 0.000 2.950 88 E HA -0.001 4.256 4.350 -0.155 0.000 0.234 88 E C -1.322 175.213 176.600 -0.107 0.000 0.936 88 E CA -0.837 55.440 56.400 -0.204 0.000 1.114 88 E CB 0.688 30.334 29.700 -0.089 0.000 1.555 88 E HN 0.276 8.452 8.360 -0.307 0.000 0.488 89 L N 0.000 121.266 121.223 0.071 0.000 2.949 89 L HA 0.000 4.578 4.340 0.396 0.000 0.249 89 L CA 0.000 54.957 54.840 0.195 0.000 0.813 89 L CB 0.000 42.155 42.059 0.160 0.000 0.961 89 L HN 0.000 8.256 8.230 0.043 0.000 0.502