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 1p9k_7_A DATA FIRST_RESID 1 DATA SEQUENCE GSMIHRMSNM ATFSLGKHPH VELCDLLKLE GWSESGAQAK IAIAEGQVKV DATA SEQUENCE DGAVETRKRC KIVAGQTVSF AGHSVQVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.978 114.746 115.700 0.040 0.000 3.678 2 S HA -0.168 4.341 4.470 0.067 0.000 0.657 2 S C -0.391 174.256 174.600 0.078 0.000 2.117 2 S CA 0.246 58.495 58.200 0.082 0.000 2.262 2 S CB 0.554 63.861 63.200 0.178 0.000 0.326 2 S HN -0.394 7.934 8.310 0.030 0.000 1.652 3 M N 0.349 120.003 119.600 0.089 0.000 2.046 3 M HA -0.021 4.495 4.480 0.060 0.000 0.246 3 M C -0.621 175.718 176.300 0.064 0.000 1.248 3 M CA 0.731 56.068 55.300 0.062 0.000 1.053 3 M CB 1.207 33.827 32.600 0.032 0.000 1.741 3 M HN -0.189 8.158 8.290 0.095 0.000 0.606 4 I N -1.843 118.748 120.570 0.035 0.000 2.278 4 I HA 0.111 4.272 4.170 -0.016 0.000 0.300 4 I C -1.095 174.948 176.117 -0.123 0.000 1.174 4 I CA 0.301 61.579 61.300 -0.037 0.000 1.347 4 I CB -1.159 36.791 38.000 -0.083 0.000 1.473 4 I HN -0.106 8.125 8.210 0.034 0.000 0.595 5 H N 7.561 126.626 119.070 -0.008 0.000 3.087 5 H HA 0.106 4.656 4.556 -0.011 0.000 0.348 5 H C -1.113 174.208 175.328 -0.011 0.000 1.092 5 H CA -0.020 56.022 56.048 -0.010 0.000 1.285 5 H CB 2.794 32.551 29.762 -0.008 0.000 1.875 5 H HN -0.452 7.877 8.280 0.082 0.000 0.512 6 R N 0.572 121.140 120.500 0.114 0.000 3.651 6 R HA -0.178 4.188 4.340 0.043 0.000 0.292 6 R C -1.358 174.955 176.300 0.023 0.000 1.161 6 R CA 0.757 56.892 56.100 0.058 0.000 0.787 6 R CB -1.305 29.030 30.300 0.058 0.000 1.249 6 R HN 0.282 8.614 8.270 0.104 0.000 0.476 7 M N -0.449 119.154 119.600 0.004 0.000 2.421 7 M HA 0.227 4.703 4.480 -0.008 0.000 0.287 7 M C -1.583 174.703 176.300 -0.024 0.000 1.183 7 M CA -0.528 54.767 55.300 -0.008 0.000 0.916 7 M CB 1.811 34.411 32.600 0.000 0.000 1.701 7 M HN -0.567 7.700 8.290 -0.005 0.020 0.470 8 S N 1.990 117.675 115.700 -0.024 0.000 3.171 8 S HA 0.155 4.606 4.470 -0.033 0.000 0.258 8 S C -0.483 174.104 174.600 -0.021 0.000 1.083 8 S CA 0.173 58.355 58.200 -0.029 0.000 0.801 8 S CB 1.575 64.753 63.200 -0.037 0.000 0.831 8 S HN 0.211 8.508 8.310 -0.021 0.000 0.462 9 N N -0.527 118.163 118.700 -0.017 0.000 3.452 9 N HA 0.025 4.763 4.740 -0.004 0.000 0.231 9 N C -1.862 173.647 175.510 -0.001 0.000 1.264 9 N CA 0.642 53.688 53.050 -0.007 0.000 0.928 9 N CB 0.939 39.422 38.487 -0.006 0.000 1.547 9 N HN -0.425 7.943 8.380 -0.020 0.000 0.509 10 M N 2.250 121.857 119.600 0.010 0.000 2.188 10 M HA 0.079 4.569 4.480 0.017 0.000 0.354 10 M C -0.562 175.759 176.300 0.035 0.000 1.342 10 M CA 0.497 55.810 55.300 0.021 0.000 1.117 10 M CB 1.209 33.825 32.600 0.026 0.000 1.670 10 M HN 0.118 8.414 8.290 0.011 0.000 0.466 11 A N 7.345 130.191 122.820 0.042 0.000 2.544 11 A HA 0.143 4.504 4.320 0.069 0.000 0.301 11 A C -1.431 176.225 177.584 0.119 0.000 1.368 11 A CA -0.126 51.955 52.037 0.073 0.000 1.045 11 A CB -0.632 18.403 19.000 0.058 0.000 1.129 11 A HN 0.535 8.704 8.150 0.033 0.000 0.540 12 T N 3.185 117.817 114.554 0.130 0.000 2.847 12 T HA 0.662 5.319 4.350 0.158 -0.212 0.291 12 T C -1.366 173.459 174.700 0.209 0.000 0.998 12 T CA -1.852 60.334 62.100 0.144 0.000 0.967 12 T CB 1.714 70.630 68.868 0.081 0.000 0.954 12 T HN -0.288 8.022 8.240 0.116 0.000 0.441 13 F N 7.365 127.350 119.950 0.059 0.000 2.397 13 F HA 0.250 4.804 4.527 0.044 0.000 0.331 13 F C -1.909 173.898 175.800 0.010 0.000 1.090 13 F CA -1.600 56.426 58.000 0.044 0.000 1.065 13 F CB 3.247 42.281 39.000 0.057 0.000 1.184 13 F HN 1.117 9.477 8.300 0.313 0.129 0.499 14 S N 2.154 117.324 115.700 -0.882 0.000 2.549 14 S HA 0.561 4.969 4.470 -0.383 -0.167 0.297 14 S C -0.822 173.230 174.600 -0.913 0.000 1.115 14 S CA -0.653 57.143 58.200 -0.673 0.000 1.059 14 S CB 2.430 65.367 63.200 -0.438 0.000 1.046 14 S HN 0.168 7.709 8.310 -1.282 0.000 0.506 15 L N 2.354 123.269 121.223 -0.514 0.000 2.758 15 L HA 0.157 4.159 4.340 -0.564 0.000 0.234 15 L C 0.152 176.668 176.870 -0.589 0.000 1.049 15 L CA -0.456 54.091 54.840 -0.488 0.000 0.908 15 L CB 2.082 43.992 42.059 -0.248 0.000 1.362 15 L HN 0.261 8.272 8.230 -0.365 0.000 0.499 16 G N -0.653 107.936 108.800 -0.352 0.000 2.652 16 G HA2 -0.459 3.407 3.960 -0.157 0.000 0.278 16 G HA3 -0.459 3.328 3.960 -0.288 0.000 0.278 16 G C -1.209 173.619 174.900 -0.120 0.000 1.263 16 G CA 0.797 45.752 45.100 -0.241 0.000 0.966 16 G HN -0.727 7.306 8.290 -0.275 0.093 0.544 17 K N 2.882 123.287 120.400 0.008 0.000 3.309 17 K HA 0.349 4.701 4.320 0.053 0.000 0.187 17 K C -1.126 175.668 176.600 0.322 0.000 1.085 17 K CA -0.420 55.942 56.287 0.126 0.000 0.867 17 K CB 0.162 32.718 32.500 0.093 0.000 0.846 17 K HN 0.233 8.510 8.250 0.045 0.000 0.522 18 H N 1.303 120.358 119.070 -0.024 0.000 2.525 18 H HA 0.387 4.920 4.556 -0.038 0.000 0.340 18 H C -0.825 174.486 175.328 -0.029 0.000 1.168 18 H CA -3.368 52.661 56.048 -0.033 0.000 1.247 18 H CB -0.490 29.250 29.762 -0.035 0.000 1.568 18 H HN -0.485 7.848 8.280 0.089 0.000 0.536 19 P HA -0.197 4.245 4.420 0.038 0.000 0.216 19 P C -1.159 176.182 177.300 0.068 0.000 1.153 19 P CA 1.894 64.989 63.100 -0.008 0.000 0.858 19 P CB 0.644 32.254 31.700 -0.150 0.000 0.789 20 H N -7.633 111.485 119.070 0.079 0.000 2.825 20 H HA 0.021 4.683 4.556 0.058 -0.070 0.251 20 H C -2.240 173.130 175.328 0.069 0.000 1.440 20 H CA -1.047 55.036 56.048 0.060 0.000 1.100 20 H CB 1.160 30.941 29.762 0.032 0.000 1.728 20 H HN -0.690 7.521 8.280 -0.103 0.007 0.510 21 V N -6.486 113.707 119.914 0.465 0.000 3.114 21 V HA 0.357 4.596 4.120 0.198 0.000 0.308 21 V C -1.724 174.516 176.094 0.243 0.000 1.168 21 V CA -1.925 60.544 62.300 0.282 0.000 1.015 21 V CB 3.694 35.616 31.823 0.166 0.000 1.050 21 V HN -0.163 8.306 8.190 0.464 0.000 0.433 22 E N 0.422 120.698 120.200 0.127 0.000 2.301 22 E HA 0.205 4.683 4.350 0.044 -0.102 0.275 22 E C 1.402 177.975 176.600 -0.044 0.000 1.030 22 E CA -0.926 55.500 56.400 0.043 0.000 0.852 22 E CB 1.526 31.246 29.700 0.034 0.000 1.060 22 E HN -0.522 8.142 8.360 0.103 -0.242 0.401 23 L N 3.741 124.912 121.223 -0.086 0.000 2.103 23 L HA -0.348 3.878 4.340 -0.189 0.000 0.215 23 L C 1.412 178.172 176.870 -0.184 0.000 1.080 23 L CA 3.694 58.440 54.840 -0.157 0.000 0.764 23 L CB -0.724 41.243 42.059 -0.155 0.000 0.890 23 L HN 0.572 8.758 8.230 -0.073 0.000 0.435 24 C N -1.168 118.061 119.300 -0.119 0.000 2.440 24 C HA -0.343 4.050 4.460 -0.111 0.000 0.278 24 C C 1.272 176.195 174.990 -0.111 0.000 1.295 24 C CA 3.091 62.048 59.018 -0.101 0.000 1.738 24 C CB -1.617 26.091 27.740 -0.054 0.000 1.987 24 C HN 0.304 8.464 8.230 -0.087 0.018 0.492 25 D N 0.895 121.243 120.400 -0.088 0.000 2.078 25 D HA -0.250 4.358 4.640 -0.053 0.000 0.193 25 D C 2.577 178.769 176.300 -0.180 0.000 0.990 25 D CA 3.393 57.348 54.000 -0.075 0.000 0.827 25 D CB -0.839 39.959 40.800 -0.004 0.000 0.975 25 D HN -0.169 8.057 8.370 -0.065 0.105 0.451 26 L N -0.386 120.698 121.223 -0.232 0.000 2.013 26 L HA -0.379 3.668 4.340 -0.488 0.000 0.212 26 L C 1.830 178.313 176.870 -0.644 0.000 1.073 26 L CA 3.296 57.881 54.840 -0.426 0.000 0.753 26 L CB -0.287 41.566 42.059 -0.343 0.000 0.890 26 L HN -0.309 7.826 8.230 -0.158 0.000 0.432 27 L N -2.147 118.688 121.223 -0.648 0.000 1.973 27 L HA -0.415 2.824 4.340 -1.834 0.000 0.208 27 L C 2.197 178.945 176.870 -0.203 0.000 1.073 27 L CA 3.514 57.888 54.840 -0.778 0.000 0.746 27 L CB -0.880 40.918 42.059 -0.435 0.000 0.891 27 L HN -0.532 7.402 8.230 -0.493 0.000 0.433 28 K N 0.216 120.551 120.400 -0.108 0.000 2.001 28 K HA -0.312 4.212 4.320 0.060 -0.168 0.214 28 K C 3.173 179.757 176.600 -0.028 0.000 1.050 28 K CA 3.106 59.386 56.287 -0.011 0.000 0.934 28 K CB -0.173 32.317 32.500 -0.016 0.000 0.718 28 K HN -0.024 8.140 8.250 -0.142 0.000 0.443 29 L N -0.672 120.479 121.223 -0.119 0.000 2.043 29 L HA -0.256 4.070 4.340 -0.024 0.000 0.212 29 L C 1.816 178.593 176.870 -0.154 0.000 1.075 29 L CA 3.054 57.816 54.840 -0.131 0.000 0.752 29 L CB -0.880 41.058 42.059 -0.202 0.000 0.891 29 L HN 0.127 8.263 8.230 -0.157 0.000 0.432 30 E N -3.658 116.396 120.200 -0.243 0.000 2.418 30 E HA -0.061 4.241 4.350 -0.081 0.000 0.197 30 E C 0.341 177.053 176.600 0.187 0.000 1.026 30 E CA 0.244 56.632 56.400 -0.019 0.000 0.862 30 E CB 0.481 30.278 29.700 0.161 0.000 0.799 30 E HN -0.539 7.528 8.360 -0.352 0.081 0.518 31 G N -3.595 105.324 108.800 0.198 0.000 2.131 31 G HA2 -0.286 3.777 3.960 0.097 0.000 0.201 31 G HA3 -0.286 3.711 3.960 0.062 0.000 0.201 31 G C 0.289 175.291 174.900 0.171 0.000 1.000 31 G CA 0.055 45.235 45.100 0.134 0.000 0.680 31 G HN -0.264 7.921 8.290 0.144 0.191 0.514 32 W N -0.809 120.472 121.300 -0.032 0.000 2.418 32 W HA -0.198 4.455 4.660 -0.011 0.000 0.319 32 W C -0.009 176.558 176.519 0.081 0.000 1.183 32 W CA 2.155 59.527 57.345 0.045 0.000 1.327 32 W CB 0.377 29.917 29.460 0.134 0.000 1.163 32 W HN 0.195 8.644 8.180 0.633 0.110 0.479 33 S N -4.177 111.721 115.700 0.331 0.000 2.509 33 S HA 0.103 4.694 4.470 0.203 0.000 0.297 33 S C 0.822 175.497 174.600 0.125 0.000 1.118 33 S CA -1.797 56.527 58.200 0.207 0.000 1.074 33 S CB 2.156 65.468 63.200 0.187 0.000 1.038 33 S HN -0.472 8.040 8.310 0.337 0.000 0.498 34 E N 6.252 126.507 120.200 0.092 0.000 2.158 34 E HA -0.099 4.286 4.350 0.058 0.000 0.191 34 E C 0.457 177.088 176.600 0.052 0.000 0.982 34 E CA 2.033 58.470 56.400 0.062 0.000 0.823 34 E CB 0.159 29.887 29.700 0.048 0.000 0.766 34 E HN 0.655 9.073 8.360 0.097 0.000 0.468 35 S N -4.810 110.923 115.700 0.055 0.000 2.566 35 S HA 0.128 4.618 4.470 0.034 0.000 0.234 35 S C 0.728 175.352 174.600 0.040 0.000 1.075 35 S CA 0.136 58.361 58.200 0.041 0.000 0.926 35 S CB 2.225 65.448 63.200 0.037 0.000 0.811 35 S HN -0.637 7.713 8.310 0.066 0.000 0.518 36 G N -0.020 108.812 108.800 0.053 0.000 2.391 36 G HA2 -0.296 3.696 3.960 0.054 0.000 0.204 36 G HA3 -0.296 3.678 3.960 0.024 0.000 0.204 36 G C -1.444 173.477 174.900 0.035 0.000 1.012 36 G CA 0.410 45.535 45.100 0.042 0.000 0.651 36 G HN 0.084 8.415 8.290 0.070 0.000 0.494 37 A N 0.019 122.859 122.820 0.033 0.000 2.585 37 A HA 0.402 4.734 4.320 0.020 0.000 0.266 37 A C 0.436 178.041 177.584 0.035 0.000 1.178 37 A CA -0.296 51.756 52.037 0.025 0.000 0.966 37 A CB 0.297 19.303 19.000 0.010 0.000 1.170 37 A HN -0.620 7.482 8.150 0.034 0.068 0.558 38 Q N 1.576 121.405 119.800 0.048 0.000 1.917 38 Q HA -0.261 4.101 4.340 0.037 0.000 0.205 38 Q C 1.305 177.339 176.000 0.057 0.000 0.988 38 Q CA 2.492 58.324 55.803 0.048 0.000 0.851 38 Q CB 0.124 28.893 28.738 0.052 0.000 0.916 38 Q HN -0.104 8.198 8.270 0.053 0.000 0.424 39 A N -3.636 119.233 122.820 0.082 0.000 2.265 39 A HA -0.010 4.355 4.320 0.075 0.000 0.213 39 A C -1.527 176.124 177.584 0.113 0.000 1.255 39 A CA -0.184 51.912 52.037 0.098 0.000 0.862 39 A CB -0.347 18.726 19.000 0.122 0.000 0.852 39 A HN 0.185 8.391 8.150 0.093 0.000 0.484 40 K N -6.812 113.633 120.400 0.076 0.000 3.160 40 K HA -0.370 3.958 4.320 0.014 0.000 0.280 40 K C -0.110 176.503 176.600 0.022 0.000 1.154 40 K CA 0.751 57.060 56.287 0.037 0.000 0.822 40 K CB -2.654 29.862 32.500 0.027 0.000 1.239 40 K HN -0.347 7.708 8.250 0.064 0.233 0.489 41 I N -2.230 118.407 120.570 0.111 0.000 2.700 41 I HA -0.367 3.952 4.170 0.249 0.000 0.261 41 I C 1.282 177.329 176.117 -0.117 0.000 1.219 41 I CA 2.602 64.003 61.300 0.167 0.000 1.463 41 I CB -0.671 37.569 38.000 0.400 0.000 1.092 41 I HN 0.325 8.587 8.210 0.135 0.029 0.452 42 A N -0.403 122.365 122.820 -0.087 0.000 1.833 42 A HA -0.258 3.986 4.320 -0.126 0.000 0.215 42 A C 1.302 178.770 177.584 -0.193 0.000 1.275 42 A CA 3.208 55.170 52.037 -0.124 0.000 0.602 42 A CB -0.692 18.267 19.000 -0.069 0.000 0.929 42 A HN -0.301 7.771 8.150 -0.032 0.059 0.462 43 I N 0.438 120.918 120.570 -0.150 0.000 2.315 43 I HA -0.388 3.703 4.170 -0.133 0.000 0.251 43 I C 1.866 177.844 176.117 -0.231 0.000 1.125 43 I CA 1.496 62.706 61.300 -0.151 0.000 1.392 43 I CB -1.899 36.043 38.000 -0.097 0.000 1.065 43 I HN -0.315 7.831 8.210 -0.107 0.000 0.424 44 A N -0.190 122.424 122.820 -0.343 0.000 1.824 44 A HA -0.452 3.674 4.320 -0.323 0.000 0.215 44 A C 1.372 178.486 177.584 -0.783 0.000 1.209 44 A CA 3.364 55.065 52.037 -0.560 0.000 0.614 44 A CB -0.908 17.638 19.000 -0.756 0.000 0.852 44 A HN -0.278 7.675 8.150 -0.293 0.021 0.447 45 E N 0.114 119.566 120.200 -1.246 0.000 2.164 45 E HA -0.442 3.492 4.350 -0.693 0.000 0.206 45 E C 2.081 178.505 176.600 -0.294 0.000 1.032 45 E CA 2.876 58.848 56.400 -0.713 0.000 0.832 45 E CB -0.483 29.007 29.700 -0.349 0.000 0.742 45 E HN -0.582 6.799 8.360 -1.463 0.101 0.460 46 G N -2.362 106.276 108.800 -0.269 0.000 2.575 46 G HA2 -0.285 3.595 3.960 -0.135 0.000 0.215 46 G HA3 -0.285 3.585 3.960 -0.150 0.000 0.215 46 G C 0.687 175.516 174.900 -0.118 0.000 1.262 46 G CA 1.404 46.407 45.100 -0.161 0.000 0.807 46 G HN -0.626 7.455 8.290 -0.320 0.016 0.567 47 Q N 1.165 120.892 119.800 -0.122 0.000 2.528 47 Q HA -0.298 4.169 4.340 -0.057 -0.161 0.217 47 Q C 0.813 176.787 176.000 -0.044 0.000 0.988 47 Q CA 1.844 57.602 55.803 -0.075 0.000 0.900 47 Q CB -0.523 28.171 28.738 -0.073 0.000 0.947 47 Q HN -0.421 7.760 8.270 -0.147 0.000 0.502 48 V N -0.312 119.574 119.914 -0.047 0.000 2.267 48 V HA -0.150 4.002 4.120 0.054 0.000 0.228 48 V C 0.425 176.547 176.094 0.046 0.000 1.040 48 V CA 2.387 64.710 62.300 0.040 0.000 1.010 48 V CB 0.725 32.632 31.823 0.141 0.000 0.649 48 V HN -0.400 7.509 8.190 -0.108 0.216 0.464 49 K N -2.523 117.914 120.400 0.060 0.000 2.578 49 K HA 0.190 4.528 4.320 0.029 0.000 0.263 49 K C -2.267 174.367 176.600 0.058 0.000 0.973 49 K CA -0.644 55.675 56.287 0.052 0.000 0.909 49 K CB 3.006 35.545 32.500 0.064 0.000 1.326 49 K HN -0.525 7.772 8.250 0.078 0.000 0.440 50 V N 2.863 122.795 119.914 0.029 0.000 2.667 50 V HA 0.099 4.319 4.120 0.049 -0.070 0.308 50 V C -0.561 175.550 176.094 0.029 0.000 1.048 50 V CA -1.669 60.647 62.300 0.027 0.000 0.928 50 V CB 2.941 34.761 31.823 -0.006 0.000 1.004 50 V HN -0.074 8.036 8.190 0.016 0.090 0.444 51 D N 8.421 128.844 120.400 0.038 0.000 2.659 51 D HA -0.372 4.291 4.640 0.038 0.000 0.275 51 D C 0.525 176.837 176.300 0.020 0.000 1.407 51 D CA 2.850 56.871 54.000 0.034 0.000 1.033 51 D CB -0.139 40.685 40.800 0.040 0.000 1.139 51 D HN 0.547 8.821 8.370 0.047 0.124 0.565 52 G N 4.348 113.158 108.800 0.018 0.000 2.153 52 G HA2 -0.351 3.615 3.960 0.010 0.000 0.252 52 G HA3 -0.351 3.614 3.960 0.009 0.000 0.252 52 G C -1.361 173.541 174.900 0.002 0.000 0.994 52 G CA -0.007 45.099 45.100 0.010 0.000 0.698 52 G HN -0.006 8.297 8.290 0.022 0.000 0.521 53 A N -0.297 122.523 122.820 0.001 0.000 3.156 53 A HA 0.309 4.621 4.320 -0.013 0.000 0.311 53 A C -0.954 176.623 177.584 -0.012 0.000 1.129 53 A CA -0.345 51.686 52.037 -0.011 0.000 0.809 53 A CB 1.249 20.237 19.000 -0.021 0.000 1.257 53 A HN 0.390 8.358 8.150 0.007 0.187 0.491 54 V N 3.370 123.279 119.914 -0.007 0.000 2.052 54 V HA 0.024 4.141 4.120 -0.004 0.000 0.281 54 V C -0.916 175.167 176.094 -0.018 0.000 1.668 54 V CA -0.812 61.484 62.300 -0.007 0.000 1.621 54 V CB -1.500 30.324 31.823 0.003 0.000 1.488 54 V HN 0.166 8.354 8.190 -0.005 0.000 0.513 55 E N 5.487 125.669 120.200 -0.030 0.000 2.700 55 E HA 0.309 4.640 4.350 -0.032 0.000 0.253 55 E C -0.955 175.614 176.600 -0.051 0.000 1.175 55 E CA -1.523 54.854 56.400 -0.039 0.000 1.010 55 E CB 1.286 30.959 29.700 -0.045 0.000 1.284 55 E HN -0.575 7.697 8.360 -0.033 0.068 0.557 56 T N -2.177 112.344 114.554 -0.055 0.000 3.948 56 T HA 0.068 4.437 4.350 -0.083 -0.070 0.303 56 T C -0.546 174.115 174.700 -0.065 0.000 0.942 56 T CA -0.464 61.596 62.100 -0.067 0.000 1.028 56 T CB -0.123 68.710 68.868 -0.058 0.000 1.154 56 T HN 0.194 8.405 8.240 -0.049 0.000 0.471 57 R N 1.060 121.521 120.500 -0.064 0.000 2.583 57 R HA 0.160 4.470 4.340 -0.049 0.000 0.268 57 R C 0.118 176.380 176.300 -0.064 0.000 1.101 57 R CA -0.151 55.914 56.100 -0.058 0.000 1.180 57 R CB 0.713 30.979 30.300 -0.058 0.000 1.128 57 R HN -0.233 7.997 8.270 -0.067 0.000 0.568 58 K N 0.065 120.434 120.400 -0.051 0.000 2.076 58 K HA -0.201 4.085 4.320 -0.057 0.000 0.204 58 K C 0.050 176.623 176.600 -0.046 0.000 1.051 58 K CA 1.589 57.847 56.287 -0.047 0.000 0.949 58 K CB 0.463 32.944 32.500 -0.031 0.000 0.726 58 K HN 0.369 8.594 8.250 -0.043 0.000 0.443 59 R N -3.609 116.868 120.500 -0.039 0.000 2.598 59 R HA 0.150 4.481 4.340 -0.014 0.000 0.279 59 R C -1.033 175.215 176.300 -0.086 0.000 0.984 59 R CA -0.871 55.212 56.100 -0.029 0.000 0.999 59 R CB 1.270 31.579 30.300 0.014 0.000 1.114 59 R HN -0.286 7.961 8.270 -0.038 0.000 0.493 60 C N 1.340 120.573 119.300 -0.111 0.000 2.301 60 C HA 0.032 4.388 4.460 -0.174 0.000 0.323 60 C C -0.555 174.161 174.990 -0.457 0.000 1.265 60 C CA -1.332 57.573 59.018 -0.188 0.000 1.503 60 C CB 1.713 29.384 27.740 -0.115 0.000 2.195 60 C HN 0.369 8.574 8.230 -0.041 0.000 0.477 61 K N 8.798 128.893 120.400 -0.508 0.000 2.363 61 K HA 0.081 3.357 4.320 -1.740 0.000 0.240 61 K C -1.670 174.763 176.600 -0.278 0.000 1.169 61 K CA -0.405 55.446 56.287 -0.727 0.000 1.131 61 K CB -1.292 30.958 32.500 -0.416 0.000 1.771 61 K HN 0.450 8.512 8.250 -0.313 0.000 0.380 62 I N 0.639 121.118 120.570 -0.153 0.000 2.769 62 I HA 0.210 4.367 4.170 -0.021 0.000 0.298 62 I C -1.994 174.162 176.117 0.065 0.000 1.128 62 I CA -1.071 60.217 61.300 -0.021 0.000 1.031 62 I CB 3.831 41.815 38.000 -0.027 0.000 1.235 62 I HN -0.490 7.568 8.210 -0.177 0.046 0.423 63 V N -1.979 117.968 119.914 0.056 0.000 3.203 63 V HA 0.131 4.292 4.120 0.069 0.000 0.305 63 V C -1.158 174.957 176.094 0.034 0.000 1.361 63 V CA -1.349 60.988 62.300 0.061 0.000 1.066 63 V CB 3.263 35.132 31.823 0.075 0.000 1.085 63 V HN -0.062 8.149 8.190 0.035 0.000 0.456 64 A N -1.229 121.602 122.820 0.019 0.000 5.785 64 A HA -0.221 4.097 4.320 -0.004 0.000 0.248 64 A C -0.165 177.428 177.584 0.014 0.000 2.271 64 A CA 0.701 52.743 52.037 0.009 0.000 0.708 64 A CB -1.055 17.953 19.000 0.013 0.000 0.990 64 A HN -0.005 8.152 8.150 0.011 0.000 0.343 65 G N 0.679 109.489 108.800 0.015 0.000 2.985 65 G HA2 -0.009 4.238 3.960 0.026 0.000 0.282 65 G HA3 -0.009 3.963 3.960 0.020 0.000 0.282 65 G C -0.777 174.143 174.900 0.033 0.000 0.791 65 G CA -0.197 44.917 45.100 0.024 0.000 1.934 65 G HN 0.252 8.550 8.290 0.013 0.000 0.563 66 Q N 2.622 122.448 119.800 0.044 0.000 2.399 66 Q HA 0.386 4.750 4.340 0.040 0.000 0.276 66 Q C -1.101 174.939 176.000 0.067 0.000 1.098 66 Q CA -1.689 54.141 55.803 0.046 0.000 0.827 66 Q CB 4.529 33.289 28.738 0.036 0.000 1.386 66 Q HN -0.370 7.892 8.270 0.048 0.037 0.443 67 T N 2.349 116.943 114.554 0.067 0.000 2.912 67 T HA 0.433 4.956 4.350 0.117 -0.103 0.288 67 T C -1.701 173.053 174.700 0.091 0.000 1.030 67 T CA -0.453 61.704 62.100 0.095 0.000 1.020 67 T CB 2.359 71.285 68.868 0.096 0.000 1.056 67 T HN 0.271 8.543 8.240 0.054 0.000 0.480 68 V N 2.645 122.642 119.914 0.138 0.000 2.823 68 V HA 0.206 4.371 4.120 0.075 0.000 0.312 68 V C -2.550 173.730 176.094 0.310 0.000 1.072 68 V CA -1.556 60.818 62.300 0.123 0.000 0.937 68 V CB 3.813 35.600 31.823 -0.060 0.000 1.013 68 V HN 1.054 9.252 8.190 0.193 0.107 0.430 69 S N 4.832 120.704 115.700 0.287 0.000 2.548 69 S HA 0.772 5.783 4.470 0.506 -0.237 0.276 69 S C -2.241 172.617 174.600 0.430 0.000 1.129 69 S CA -0.734 57.689 58.200 0.372 0.000 0.931 69 S CB 3.171 66.499 63.200 0.214 0.000 1.068 69 S HN 0.067 8.484 8.310 0.178 0.000 0.480 70 F N 4.734 124.856 119.950 0.286 0.000 2.607 70 F HA 0.287 4.871 4.527 0.095 0.000 0.322 70 F C -1.638 174.142 175.800 -0.033 0.000 1.176 70 F CA -1.268 56.826 58.000 0.156 0.000 0.977 70 F CB 2.437 41.606 39.000 0.280 0.000 1.242 70 F HN 0.355 8.948 8.300 0.489 0.000 0.465 71 A N 9.697 132.520 122.820 0.006 0.000 3.941 71 A HA -0.363 3.890 4.320 -0.112 0.000 0.355 71 A C -0.216 177.222 177.584 -0.244 0.000 1.675 71 A CA 2.838 54.689 52.037 -0.310 0.000 0.874 71 A CB -1.295 17.204 19.000 -0.834 0.000 1.486 71 A HN 0.612 9.018 8.150 0.427 0.000 0.583 72 G N -2.143 106.418 108.800 -0.399 0.000 3.342 72 G HA2 0.141 4.045 3.960 -0.094 0.000 0.252 72 G HA3 0.141 4.017 3.960 -0.139 0.000 0.252 72 G C -0.852 174.027 174.900 -0.036 0.000 1.011 72 G CA -0.184 44.815 45.100 -0.167 0.000 0.869 72 G HN 0.171 7.985 8.290 -0.780 0.008 0.514 73 H N 3.383 122.276 119.070 -0.295 0.000 2.761 73 H HA 0.300 4.563 4.556 -0.488 0.000 0.284 73 H C -1.235 173.930 175.328 -0.272 0.000 1.105 73 H CA -3.018 52.711 56.048 -0.532 0.000 1.352 73 H CB -1.143 27.922 29.762 -1.161 0.000 1.423 73 H HN 0.408 8.294 8.280 -0.501 0.094 0.464 74 S N 5.295 120.980 115.700 -0.024 0.000 2.601 74 S HA 0.670 5.514 4.470 0.303 -0.192 0.312 74 S C -1.263 173.430 174.600 0.155 0.000 1.107 74 S CA -0.463 57.824 58.200 0.145 0.000 1.129 74 S CB 1.068 64.326 63.200 0.097 0.000 0.982 74 S HN 0.173 8.431 8.310 -0.086 0.000 0.469 75 V N 5.778 125.905 119.914 0.355 0.000 2.914 75 V HA 0.205 4.440 4.120 0.192 0.000 0.314 75 V C -2.032 174.230 176.094 0.281 0.000 1.084 75 V CA -1.871 60.623 62.300 0.323 0.000 0.963 75 V CB 3.196 35.313 31.823 0.491 0.000 1.025 75 V HN 0.384 8.931 8.190 0.595 0.000 0.432 76 Q N 1.720 121.643 119.800 0.206 0.000 2.297 76 Q HA 0.692 5.217 4.340 0.156 -0.092 0.269 76 Q C -1.148 174.964 176.000 0.187 0.000 1.051 76 Q CA -1.515 54.387 55.803 0.164 0.000 0.869 76 Q CB 3.188 31.994 28.738 0.113 0.000 1.346 76 Q HN 0.637 9.019 8.270 0.187 0.000 0.457 77 V N -0.963 119.043 119.914 0.153 0.000 2.876 77 V HA 0.863 5.290 4.120 0.197 -0.188 0.312 77 V C -1.504 174.628 176.094 0.064 0.000 1.085 77 V CA -1.915 60.480 62.300 0.158 0.000 0.945 77 V CB 3.225 35.178 31.823 0.216 0.000 1.017 77 V HN 1.016 9.164 8.190 0.120 0.114 0.428 78 V N -2.458 117.459 119.914 0.004 0.000 3.182 78 V HA 0.629 4.805 4.120 -0.005 -0.060 0.308 78 V C -2.051 173.995 176.094 -0.080 0.000 1.240 78 V CA -3.275 59.010 62.300 -0.025 0.000 1.063 78 V CB 3.783 35.596 31.823 -0.017 0.000 1.076 78 V HN 1.013 9.077 8.190 -0.028 0.108 0.446 79 A N 0.000 122.781 122.820 -0.065 0.000 2.254 79 A HA 0.000 4.252 4.320 -0.114 0.000 0.244 79 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 79 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 79 A HN 0.000 8.126 8.150 -0.039 0.000 0.486