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 1kx7_1_A DATA FIRST_RESID -3 DATA SEQUENCE ADLXQDAEAI YNKACTVCHS MGVAGAPKSH NTADWEPRLA KGVDNLVKSV DATA SEQUENCE KTGLNAMPPG GMCTDCTDED YKAAIEFMSK AK 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 -3 A HA 0.000 4.295 4.320 -0.042 0.000 0.244 -3 A C 0.000 177.553 177.584 -0.052 0.000 1.274 -3 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 -3 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 -2 D N 0.165 120.526 120.400 -0.064 0.000 2.931 -2 D HA 0.250 4.861 4.640 -0.049 0.000 0.215 -2 D C -2.201 174.056 176.300 -0.072 0.000 1.297 -2 D CA -0.092 53.873 54.000 -0.058 0.000 0.892 -2 D CB 2.307 43.076 40.800 -0.051 0.000 1.642 -2 D HN -0.396 7.928 8.370 -0.077 0.000 0.560 2 D N -0.657 119.724 120.400 -0.032 0.000 2.890 2 D HA 0.131 4.775 4.640 0.007 0.000 0.233 2 D C -0.428 175.852 176.300 -0.034 0.000 1.306 2 D CA -0.336 53.651 54.000 -0.022 0.000 0.929 2 D CB 1.595 42.374 40.800 -0.036 0.000 1.512 2 D HN -0.350 7.948 8.370 -0.050 0.042 0.568 3 A N 7.677 130.510 122.820 0.022 0.000 1.948 3 A HA -0.363 3.976 4.320 0.031 0.000 0.220 3 A C 1.132 178.725 177.584 0.014 0.000 1.177 3 A CA 3.020 55.092 52.037 0.058 0.000 0.636 3 A CB -0.028 19.062 19.000 0.151 0.000 0.815 3 A HN 0.560 8.740 8.150 0.051 0.000 0.449 4 E N -1.016 119.151 120.200 -0.055 0.000 2.058 4 E HA -0.448 3.610 4.350 -0.488 0.000 0.194 4 E C 1.863 178.134 176.600 -0.548 0.000 0.997 4 E CA 3.549 59.728 56.400 -0.368 0.000 0.801 4 E CB -0.163 29.378 29.700 -0.264 0.000 0.746 4 E HN 0.501 9.276 8.360 0.017 -0.405 0.450 5 A N -1.528 121.107 122.820 -0.309 0.000 1.969 5 A HA -0.154 3.952 4.320 -0.356 0.000 0.218 5 A C 2.466 179.871 177.584 -0.297 0.000 1.169 5 A CA 2.730 54.590 52.037 -0.296 0.000 0.635 5 A CB -0.979 17.917 19.000 -0.172 0.000 0.810 5 A HN 0.163 8.266 8.150 -0.186 -0.065 0.445 6 I N -0.606 119.826 120.570 -0.229 0.000 2.163 6 I HA -0.424 3.637 4.170 -0.181 0.000 0.240 6 I C 1.902 177.897 176.117 -0.203 0.000 1.081 6 I CA 3.652 64.840 61.300 -0.187 0.000 1.353 6 I CB -0.615 37.303 38.000 -0.138 0.000 1.054 6 I HN 0.283 8.197 8.210 -0.179 0.188 0.407 7 Y N -0.779 119.424 120.300 -0.161 0.000 2.200 7 Y HA -0.236 4.248 4.550 -0.109 0.000 0.290 7 Y C 1.469 177.285 175.900 -0.139 0.000 1.137 7 Y CA 1.834 59.849 58.100 -0.143 0.000 1.163 7 Y CB -0.667 37.713 38.460 -0.134 0.000 0.988 7 Y HN -0.008 8.179 8.280 -0.155 0.000 0.518 8 N N -2.130 115.786 118.700 -1.308 0.000 2.381 8 N HA -0.243 4.037 4.740 -0.766 0.000 0.182 8 N C 1.009 176.284 175.510 -0.392 0.000 1.025 8 N CA 2.079 54.586 53.050 -0.905 0.000 0.888 8 N CB 0.179 38.094 38.487 -0.953 0.000 0.965 8 N HN 0.010 7.315 8.380 -1.614 0.106 0.438 9 K N -2.623 117.590 120.400 -0.312 0.000 2.242 9 K HA -0.001 4.229 4.320 -0.150 0.000 0.200 9 K C 0.043 176.571 176.600 -0.119 0.000 1.050 9 K CA 1.410 57.590 56.287 -0.178 0.000 0.981 9 K CB 0.698 33.103 32.500 -0.157 0.000 0.795 9 K HN -0.087 7.823 8.250 -0.371 0.118 0.477 10 A N -1.266 121.485 122.820 -0.116 0.000 2.050 10 A HA 0.231 4.524 4.320 -0.044 0.000 0.214 10 A C 0.690 178.270 177.584 -0.008 0.000 1.577 10 A CA 1.153 53.155 52.037 -0.058 0.000 0.752 10 A CB 0.862 19.818 19.000 -0.073 0.000 1.220 10 A HN -0.127 7.819 8.150 -0.165 0.105 0.543 11 C N -2.233 117.073 119.300 0.009 0.000 2.541 11 C HA -0.074 4.408 4.460 0.036 0.000 0.440 11 C C -0.018 175.049 174.990 0.130 0.000 1.284 11 C CA -0.387 58.653 59.018 0.036 0.000 1.556 11 C CB -3.452 24.267 27.740 -0.036 0.000 1.756 11 C HN -0.252 7.974 8.230 -0.006 0.000 0.598 12 T N -1.005 113.603 114.554 0.090 0.000 3.043 12 T HA 0.173 4.611 4.350 0.145 0.000 0.272 12 T C 0.208 174.958 174.700 0.083 0.000 0.990 12 T CA 0.397 62.547 62.100 0.083 0.000 0.897 12 T CB 0.749 69.605 68.868 -0.020 0.000 1.111 12 T HN -0.179 7.966 8.240 0.050 0.125 0.529 13 V N 1.582 121.553 119.914 0.095 0.000 2.806 13 V HA -0.009 4.145 4.120 0.057 0.000 0.239 13 V C 0.723 176.873 176.094 0.093 0.000 1.113 13 V CA 1.791 64.136 62.300 0.075 0.000 1.137 13 V CB -0.024 31.833 31.823 0.057 0.000 0.865 13 V HN -0.366 7.892 8.190 0.112 0.000 0.482 14 C N -1.603 117.779 119.300 0.137 0.000 2.684 14 C HA -0.004 4.495 4.460 0.064 0.000 0.283 14 C C 1.823 176.902 174.990 0.148 0.000 1.346 14 C CA 1.983 61.072 59.018 0.119 0.000 1.707 14 C CB 0.270 28.092 27.740 0.136 0.000 2.137 14 C HN 0.165 8.496 8.230 0.169 0.000 0.544 15 H N 0.046 119.170 119.070 0.089 0.000 2.495 15 H HA -0.209 4.403 4.556 0.093 0.000 0.287 15 H C 2.106 177.523 175.328 0.149 0.000 1.033 15 H CA 3.204 59.322 56.048 0.116 0.000 1.307 15 H CB 0.453 30.301 29.762 0.142 0.000 1.401 15 H HN 0.287 8.872 8.280 0.508 0.000 0.555 16 S N -1.728 114.135 115.700 0.272 0.000 2.353 16 S HA -0.309 4.314 4.470 0.255 0.000 0.222 16 S C 1.200 175.906 174.600 0.176 0.000 1.035 16 S CA 3.288 61.619 58.200 0.218 0.000 1.025 16 S CB 0.067 63.366 63.200 0.165 0.000 0.902 16 S HN 0.128 8.550 8.310 0.259 0.043 0.440 17 M N -2.963 116.717 119.600 0.133 0.000 2.514 17 M HA 0.116 4.662 4.480 0.109 0.000 0.258 17 M C 0.591 176.939 176.300 0.081 0.000 1.159 17 M CA -0.546 54.814 55.300 0.100 0.000 1.116 17 M CB 1.074 33.718 32.600 0.073 0.000 1.333 17 M HN -0.638 7.729 8.290 0.128 0.000 0.487 18 G N 0.465 109.307 108.800 0.070 0.000 2.356 18 G HA2 -0.362 3.720 3.960 -0.015 0.000 0.233 18 G HA3 -0.362 3.610 3.960 0.020 0.000 0.233 18 G C -1.097 173.801 174.900 -0.003 0.000 1.105 18 G CA -0.080 45.031 45.100 0.018 0.000 0.861 18 G HN 0.128 8.473 8.290 0.092 0.000 0.493 19 V N 0.506 120.422 119.914 0.004 0.000 2.997 19 V HA 0.108 4.228 4.120 -0.000 0.000 0.311 19 V C 1.006 177.088 176.094 -0.021 0.000 1.066 19 V CA -0.352 61.949 62.300 0.001 0.000 1.039 19 V CB 0.285 32.120 31.823 0.020 0.000 1.081 19 V HN 0.089 8.173 8.190 0.019 0.118 0.467 20 A N 3.982 126.793 122.820 -0.016 0.000 2.829 20 A HA -0.276 4.035 4.320 -0.015 0.000 0.267 20 A C 0.239 177.797 177.584 -0.043 0.000 1.370 20 A CA 1.121 53.144 52.037 -0.023 0.000 0.900 20 A CB -1.576 17.415 19.000 -0.015 0.000 1.044 20 A HN 0.639 8.785 8.150 -0.007 0.000 0.691 21 G N -3.706 105.064 108.800 -0.049 0.000 2.143 21 G HA2 -0.369 3.561 3.960 -0.051 0.000 0.248 21 G HA3 -0.369 3.557 3.960 -0.057 0.000 0.248 21 G C -0.440 174.394 174.900 -0.110 0.000 0.991 21 G CA 0.072 45.134 45.100 -0.063 0.000 0.689 21 G HN 0.171 8.379 8.290 -0.038 0.059 0.522 22 A N 1.209 123.937 122.820 -0.154 0.000 2.407 22 A HA 0.148 4.264 4.320 -0.340 0.000 0.248 22 A C -2.123 175.287 177.584 -0.291 0.000 1.082 22 A CA -1.469 50.375 52.037 -0.321 0.000 0.785 22 A CB 0.161 18.903 19.000 -0.431 0.000 1.020 22 A HN -0.063 7.848 8.150 -0.114 0.170 0.489 23 P HA 0.005 4.428 4.420 -0.122 -0.076 0.280 23 P C -0.802 176.484 177.300 -0.025 0.000 1.244 23 P CA -1.026 61.961 63.100 -0.189 0.000 0.784 23 P CB 0.683 32.238 31.700 -0.241 0.000 0.913 24 K N 4.857 125.309 120.400 0.087 0.000 2.448 24 K HA -0.149 4.278 4.320 0.178 0.000 0.278 24 K C 1.861 178.721 176.600 0.433 0.000 1.009 24 K CA 0.356 56.769 56.287 0.209 0.000 0.995 24 K CB 0.935 33.509 32.500 0.124 0.000 0.917 24 K HN 0.608 9.282 8.250 0.041 -0.399 0.481 25 S N 2.983 118.942 115.700 0.431 0.000 2.402 25 S HA -0.390 4.390 4.470 0.516 0.000 0.233 25 S C -0.949 173.906 174.600 0.425 0.000 1.030 25 S CA 2.563 61.031 58.200 0.447 0.000 1.003 25 S CB 0.500 63.887 63.200 0.312 0.000 0.813 25 S HN 0.081 8.605 8.310 0.356 0.000 0.477 26 H N -4.636 114.547 119.070 0.188 0.000 2.823 26 H HA 0.267 4.718 4.556 -0.175 0.000 0.332 26 H C -2.020 173.374 175.328 0.111 0.000 0.980 26 H CA -2.236 53.824 56.048 0.020 0.000 1.286 26 H CB 1.807 31.540 29.762 -0.049 0.000 1.541 26 H HN -0.517 8.016 8.280 0.467 0.027 0.521 27 N N 2.687 121.392 118.700 0.008 0.000 2.825 27 N HA 0.108 4.786 4.740 -0.104 0.000 0.253 27 N C -1.094 174.470 175.510 0.089 0.000 1.426 27 N CA -1.724 51.369 53.050 0.072 0.000 0.851 27 N CB 2.431 41.088 38.487 0.282 0.000 1.470 27 N HN 0.118 8.400 8.380 -0.163 0.000 0.517 28 T N -0.516 114.089 114.554 0.086 0.000 3.026 28 T HA 0.119 4.519 4.350 0.084 0.000 0.245 28 T C 0.596 175.383 174.700 0.145 0.000 1.004 28 T CA 2.283 64.438 62.100 0.092 0.000 1.069 28 T CB 0.639 69.521 68.868 0.023 0.000 1.005 28 T HN 0.212 8.480 8.240 0.047 0.000 0.472 29 A N 0.737 123.622 122.820 0.108 0.000 2.072 29 A HA -0.047 4.312 4.320 0.065 0.000 0.216 29 A C 0.644 178.271 177.584 0.071 0.000 1.156 29 A CA 1.815 53.896 52.037 0.074 0.000 0.701 29 A CB -0.906 18.116 19.000 0.037 0.000 0.816 29 A HN 0.247 8.445 8.150 0.080 0.000 0.458 30 D N -1.795 118.668 120.400 0.107 0.000 2.194 30 D HA 0.005 4.616 4.640 -0.047 0.000 0.204 30 D C 0.404 176.635 176.300 -0.116 0.000 0.964 30 D CA 1.334 55.330 54.000 -0.006 0.000 0.846 30 D CB 0.039 40.852 40.800 0.022 0.000 0.962 30 D HN 0.073 8.514 8.370 0.181 0.038 0.490 31 W N -2.102 119.198 121.300 0.000 0.000 2.588 31 W HA 0.010 4.679 4.660 0.015 0.000 0.277 31 W C 1.913 178.432 176.519 0.001 0.000 1.221 31 W CA 1.340 58.689 57.345 0.006 0.000 1.355 31 W CB 0.449 29.912 29.460 0.005 0.000 1.083 31 W HN -0.633 7.772 8.180 0.424 0.029 0.581 32 E N -0.451 119.857 120.200 0.180 0.000 2.068 32 E HA -0.369 4.044 4.350 0.105 0.000 0.207 32 E C -0.624 176.009 176.600 0.055 0.000 1.032 32 E CA 4.535 60.993 56.400 0.098 0.000 0.839 32 E CB -1.430 28.312 29.700 0.069 0.000 0.758 32 E HN 0.004 8.382 8.360 0.206 0.106 0.457 33 P HA -0.018 4.405 4.420 0.007 0.000 0.234 33 P C 0.128 177.424 177.300 -0.008 0.000 1.167 33 P CA 1.219 64.320 63.100 0.001 0.000 0.763 33 P CB -0.238 31.452 31.700 -0.016 0.000 0.835 34 R N -2.371 118.126 120.500 -0.005 0.000 2.074 34 R HA 0.092 4.416 4.340 -0.028 0.000 0.218 34 R C 1.843 178.160 176.300 0.028 0.000 1.137 34 R CA 0.564 56.656 56.100 -0.013 0.000 0.998 34 R CB 0.160 30.419 30.300 -0.068 0.000 0.895 34 R HN -0.242 7.841 8.270 0.017 0.197 0.442 35 L N -1.336 119.929 121.223 0.069 0.000 2.721 35 L HA -0.159 4.386 4.340 0.068 -0.163 0.241 35 L C 1.105 178.001 176.870 0.043 0.000 1.168 35 L CA 1.689 56.571 54.840 0.071 0.000 0.866 35 L CB -0.358 41.761 42.059 0.101 0.000 0.996 35 L HN 0.088 8.374 8.230 0.094 0.000 0.451 36 A N -3.472 119.366 122.820 0.029 0.000 1.943 36 A HA -0.133 4.199 4.320 0.020 0.000 0.213 36 A C 0.458 178.050 177.584 0.013 0.000 1.181 36 A CA 1.692 53.740 52.037 0.019 0.000 0.653 36 A CB -0.156 18.852 19.000 0.012 0.000 0.833 36 A HN -0.074 7.955 8.150 0.025 0.136 0.451 37 K N -3.506 116.900 120.400 0.010 0.000 2.202 37 K HA 0.080 4.403 4.320 0.005 0.000 0.201 37 K C 0.457 177.063 176.600 0.010 0.000 1.051 37 K CA 0.488 56.779 56.287 0.006 0.000 0.977 37 K CB 1.129 33.629 32.500 -0.001 0.000 0.792 37 K HN -0.383 7.873 8.250 0.010 0.000 0.469 38 G N -3.748 105.062 108.800 0.016 0.000 2.491 38 G HA2 -0.103 3.872 3.960 0.026 0.000 0.183 38 G HA3 -0.103 3.866 3.960 0.015 0.000 0.183 38 G C -2.048 172.872 174.900 0.032 0.000 1.221 38 G CA 0.235 45.348 45.100 0.022 0.000 0.996 38 G HN -0.570 7.731 8.290 0.019 0.000 0.474 39 V N 0.027 119.960 119.914 0.031 0.000 3.278 39 V HA 0.199 4.356 4.120 0.060 0.000 0.215 39 V C 0.715 176.822 176.094 0.022 0.000 1.287 39 V CA 1.730 64.057 62.300 0.045 0.000 1.302 39 V CB 1.066 32.925 31.823 0.060 0.000 1.228 39 V HN 0.117 8.321 8.190 0.023 0.000 0.523 40 D N 0.723 121.129 120.400 0.010 0.000 2.220 40 D HA -0.351 4.277 4.640 -0.020 0.000 0.198 40 D C 1.338 177.620 176.300 -0.030 0.000 1.001 40 D CA 4.218 58.210 54.000 -0.013 0.000 0.875 40 D CB -0.701 40.093 40.800 -0.009 0.000 0.921 40 D HN 0.510 8.889 8.370 0.016 0.000 0.454 41 N N -1.190 117.498 118.700 -0.021 0.000 2.322 41 N HA -0.289 4.433 4.740 -0.030 0.000 0.189 41 N C 1.672 177.157 175.510 -0.041 0.000 1.012 41 N CA 2.770 55.804 53.050 -0.027 0.000 0.880 41 N CB -0.669 37.807 38.487 -0.019 0.000 0.967 41 N HN 0.255 8.601 8.380 -0.009 0.029 0.439 42 L N -1.369 119.829 121.223 -0.042 0.000 2.200 42 L HA 0.153 4.458 4.340 -0.057 0.000 0.200 42 L C 1.621 178.439 176.870 -0.087 0.000 1.072 42 L CA 1.778 56.585 54.840 -0.055 0.000 0.787 42 L CB -0.997 41.036 42.059 -0.044 0.000 0.957 42 L HN 0.411 8.461 8.230 -0.027 0.164 0.459 43 V N 1.273 121.123 119.914 -0.106 0.000 2.453 43 V HA -0.550 3.389 4.120 -0.301 0.000 0.252 43 V C 1.876 177.810 176.094 -0.267 0.000 1.068 43 V CA 4.347 66.506 62.300 -0.234 0.000 1.070 43 V CB -0.423 31.282 31.823 -0.197 0.000 0.664 43 V HN -0.579 7.573 8.190 -0.063 0.000 0.461 44 K N -1.266 119.043 120.400 -0.152 0.000 2.057 44 K HA -0.298 3.939 4.320 -0.139 0.000 0.206 44 K C 2.003 178.542 176.600 -0.102 0.000 1.050 44 K CA 3.743 59.959 56.287 -0.119 0.000 0.935 44 K CB -0.936 31.521 32.500 -0.072 0.000 0.715 44 K HN 0.428 8.604 8.250 -0.110 0.008 0.439 45 S N 1.205 116.855 115.700 -0.082 0.000 2.368 45 S HA -0.266 4.179 4.470 -0.042 0.000 0.225 45 S C 1.791 176.363 174.600 -0.048 0.000 1.030 45 S CA 4.171 62.339 58.200 -0.054 0.000 0.999 45 S CB -0.308 62.866 63.200 -0.044 0.000 0.844 45 S HN -0.371 7.766 8.310 -0.086 0.122 0.459 46 V N 2.862 122.732 119.914 -0.073 0.000 2.307 46 V HA -0.347 3.787 4.120 0.022 0.000 0.245 46 V C 0.454 176.529 176.094 -0.033 0.000 1.045 46 V CA 2.960 65.240 62.300 -0.034 0.000 1.024 46 V CB -0.122 31.684 31.823 -0.028 0.000 0.651 46 V HN 0.344 8.471 8.190 -0.106 0.000 0.449 47 K N -2.110 118.183 120.400 -0.178 0.000 2.147 47 K HA -0.163 4.187 4.320 0.050 0.000 0.205 47 K C 3.029 179.621 176.600 -0.012 0.000 1.049 47 K CA 2.281 58.512 56.287 -0.093 0.000 0.936 47 K CB -1.084 31.288 32.500 -0.213 0.000 0.722 47 K HN -0.290 7.775 8.250 -0.307 0.000 0.446 48 T N -0.293 114.242 114.554 -0.031 0.000 2.904 48 T HA -0.197 4.151 4.350 -0.003 0.000 0.267 48 T C 0.967 175.672 174.700 0.008 0.000 1.059 48 T CA 3.137 65.231 62.100 -0.010 0.000 1.137 48 T CB 0.582 69.438 68.868 -0.020 0.000 0.879 48 T HN -0.027 7.997 8.240 -0.063 0.179 0.467 49 G N 1.455 110.265 108.800 0.016 0.000 3.439 49 G HA2 -0.357 3.715 3.960 0.041 0.000 0.684 49 G HA3 -0.357 3.620 3.960 0.027 0.000 0.684 49 G C -1.393 173.516 174.900 0.015 0.000 1.005 49 G CA -0.490 44.626 45.100 0.026 0.000 0.837 49 G HN -0.250 7.947 8.290 0.008 0.098 0.470 50 L N 2.042 123.276 121.223 0.019 0.000 2.475 50 L HA -0.029 4.312 4.340 0.001 0.000 0.212 50 L C 1.039 177.915 176.870 0.010 0.000 1.204 50 L CA 0.002 54.847 54.840 0.010 0.000 0.843 50 L CB 0.888 42.953 42.059 0.011 0.000 1.360 50 L HN 0.152 8.402 8.230 0.033 0.000 0.527 51 N N 0.050 118.752 118.700 0.003 0.000 2.062 51 N HA -0.156 4.585 4.740 0.002 0.000 0.191 51 N C 0.439 175.953 175.510 0.006 0.000 1.042 51 N CA 2.440 55.491 53.050 0.002 0.000 0.845 51 N CB -0.267 38.217 38.487 -0.005 0.000 1.024 51 N HN 0.227 8.605 8.380 -0.003 0.000 0.424 52 A N -1.356 121.467 122.820 0.005 0.000 2.238 52 A HA 0.013 4.339 4.320 0.009 0.000 0.208 52 A C -0.460 177.140 177.584 0.028 0.000 1.177 52 A CA 0.524 52.567 52.037 0.010 0.000 0.804 52 A CB 0.045 19.043 19.000 -0.002 0.000 0.823 52 A HN 0.002 8.152 8.150 -0.001 0.000 0.482 53 M N 0.325 119.946 119.600 0.036 0.000 2.404 53 M HA 0.316 4.836 4.480 0.066 0.000 0.338 53 M C -2.363 173.964 176.300 0.045 0.000 1.150 53 M CA -3.196 52.137 55.300 0.055 0.000 1.016 53 M CB 1.981 34.624 32.600 0.072 0.000 1.672 53 M HN -0.913 7.259 8.290 0.026 0.133 0.448 54 P HA 0.272 4.711 4.420 0.032 0.000 0.271 54 P C -2.310 175.019 177.300 0.048 0.000 1.218 54 P CA -1.713 61.412 63.100 0.041 0.000 0.780 54 P CB -0.223 31.500 31.700 0.039 0.000 0.901 55 P HA -0.251 4.336 4.420 0.038 -0.144 0.268 55 P C -0.073 177.262 177.300 0.059 0.000 1.282 55 P CA 0.091 63.215 63.100 0.040 0.000 0.880 55 P CB -0.828 30.889 31.700 0.028 0.000 0.971 56 G N 3.867 112.718 108.800 0.086 0.000 2.145 56 G HA2 -0.236 3.871 3.960 0.169 0.000 0.145 56 G HA3 -0.236 3.796 3.960 0.120 0.000 0.145 56 G C 0.522 175.553 174.900 0.219 0.000 1.017 56 G CA -0.263 44.925 45.100 0.147 0.000 0.682 56 G HN -0.140 8.196 8.290 0.076 0.000 0.504 57 G N 0.123 109.039 108.800 0.194 0.000 2.321 57 G HA2 -0.438 3.613 3.960 0.151 0.000 0.287 57 G HA3 -0.438 3.722 3.960 0.333 0.000 0.287 57 G C -0.289 174.667 174.900 0.094 0.000 1.018 57 G CA 0.610 45.828 45.100 0.197 0.000 0.855 57 G HN -0.206 8.169 8.290 0.142 0.000 0.507 58 M N -4.733 114.905 119.600 0.063 0.000 2.751 58 M HA -0.405 4.090 4.480 0.025 0.000 0.199 58 M C -1.996 174.296 176.300 -0.015 0.000 0.550 58 M CA 0.880 56.193 55.300 0.021 0.000 0.640 58 M CB -1.155 31.454 32.600 0.015 0.000 2.351 58 M HN -0.025 8.279 8.290 0.076 0.032 0.613 59 C N -4.065 115.227 119.300 -0.013 0.000 2.656 59 C HA 0.271 4.678 4.460 -0.088 0.000 0.404 59 C C -0.076 174.906 174.990 -0.014 0.000 1.423 59 C CA -1.213 57.766 59.018 -0.065 0.000 1.784 59 C CB 2.506 30.127 27.740 -0.199 0.000 2.093 59 C HN 0.042 8.137 8.230 0.039 0.159 0.492 60 T N 1.165 115.705 114.554 -0.023 0.000 3.601 60 T HA 0.150 4.514 4.350 0.023 0.000 0.242 60 T C -0.757 173.950 174.700 0.011 0.000 0.958 60 T CA 0.785 62.887 62.100 0.004 0.000 1.120 60 T CB 0.678 69.543 68.868 -0.005 0.000 1.154 60 T HN 0.207 8.411 8.240 -0.059 0.000 0.375 61 D N 2.452 122.847 120.400 -0.008 0.000 2.615 61 D HA 0.131 4.781 4.640 0.017 0.000 0.236 61 D C -0.908 175.388 176.300 -0.007 0.000 1.233 61 D CA -0.007 53.993 54.000 0.000 0.000 0.829 61 D CB 0.281 41.078 40.800 -0.006 0.000 1.024 61 D HN -0.084 8.272 8.370 -0.023 0.000 0.490 62 C N 0.188 119.474 119.300 -0.023 0.000 2.349 62 C HA 0.187 4.600 4.460 -0.078 0.000 0.348 62 C C 0.274 175.301 174.990 0.061 0.000 1.223 62 C CA -0.771 58.202 59.018 -0.074 0.000 1.746 62 C CB -1.523 26.029 27.740 -0.314 0.000 2.360 62 C HN -0.174 7.957 8.230 -0.011 0.092 0.533 63 T N 3.796 118.388 114.554 0.065 0.000 2.913 63 T HA 0.150 4.578 4.350 0.130 0.000 0.287 63 T C 0.763 175.567 174.700 0.174 0.000 1.008 63 T CA -1.369 60.798 62.100 0.112 0.000 1.067 63 T CB 1.935 70.841 68.868 0.063 0.000 0.996 63 T HN 0.147 8.400 8.240 0.022 0.000 0.513 64 D N 3.370 123.872 120.400 0.171 0.000 2.172 64 D HA -0.453 4.331 4.640 0.240 0.000 0.196 64 D C 1.722 178.108 176.300 0.143 0.000 0.999 64 D CA 5.045 59.143 54.000 0.164 0.000 0.856 64 D CB 0.056 40.906 40.800 0.083 0.000 0.934 64 D HN 0.621 9.072 8.370 0.134 0.000 0.453 65 E N -1.580 118.681 120.200 0.101 0.000 2.048 65 E HA -0.439 3.958 4.350 0.077 0.000 0.202 65 E C 1.994 178.651 176.600 0.096 0.000 1.021 65 E CA 2.920 59.369 56.400 0.083 0.000 0.825 65 E CB -0.683 29.051 29.700 0.058 0.000 0.756 65 E HN 0.455 8.843 8.360 0.089 0.026 0.454 66 D N 0.182 120.634 120.400 0.087 0.000 2.162 66 D HA -0.152 4.529 4.640 0.068 0.000 0.203 66 D C 2.408 178.772 176.300 0.108 0.000 0.967 66 D CA 2.610 56.649 54.000 0.065 0.000 0.840 66 D CB -0.126 40.675 40.800 0.003 0.000 0.972 66 D HN -0.450 7.967 8.370 0.078 0.000 0.482 67 Y N 1.582 121.909 120.300 0.046 0.000 2.114 67 Y HA -0.466 4.115 4.550 0.051 0.000 0.284 67 Y C 1.895 177.837 175.900 0.070 0.000 1.143 67 Y CA 2.820 60.951 58.100 0.051 0.000 1.135 67 Y CB -0.081 38.401 38.460 0.037 0.000 0.980 67 Y HN 0.353 8.772 8.280 0.233 0.000 0.499 68 K N -2.262 118.295 120.400 0.262 0.000 2.026 68 K HA -0.394 4.026 4.320 0.167 0.000 0.208 68 K C 2.323 179.024 176.600 0.168 0.000 1.048 68 K CA 2.740 59.131 56.287 0.173 0.000 0.929 68 K CB -0.563 32.006 32.500 0.115 0.000 0.713 68 K HN 0.390 8.672 8.250 0.244 0.114 0.439 69 A N -1.339 121.573 122.820 0.154 0.000 1.986 69 A HA -0.260 4.286 4.320 0.134 -0.145 0.220 69 A C 2.162 179.874 177.584 0.214 0.000 1.171 69 A CA 2.977 55.107 52.037 0.155 0.000 0.640 69 A CB -1.075 18.003 19.000 0.128 0.000 0.811 69 A HN -0.118 8.119 8.150 0.145 0.000 0.451 70 A N -1.077 121.874 122.820 0.219 0.000 1.897 70 A HA -0.253 4.252 4.320 0.309 0.000 0.215 70 A C 2.076 179.825 177.584 0.275 0.000 1.181 70 A CA 2.581 54.773 52.037 0.259 0.000 0.620 70 A CB -0.527 18.589 19.000 0.194 0.000 0.821 70 A HN -0.188 7.956 8.150 0.200 0.126 0.443 71 I N -0.956 119.773 120.570 0.265 0.000 2.226 71 I HA -0.516 3.874 4.170 0.367 0.000 0.245 71 I C 1.470 177.742 176.117 0.258 0.000 1.100 71 I CA 4.508 65.990 61.300 0.302 0.000 1.374 71 I CB 0.189 38.344 38.000 0.259 0.000 1.057 71 I HN -0.367 7.998 8.210 0.260 0.000 0.413 72 E N 0.304 120.607 120.200 0.172 0.000 2.216 72 E HA -0.363 4.113 4.350 0.036 -0.104 0.192 72 E C 1.906 178.493 176.600 -0.021 0.000 0.988 72 E CA 2.298 58.737 56.400 0.065 0.000 0.834 72 E CB -0.241 29.497 29.700 0.063 0.000 0.772 72 E HN 0.114 8.402 8.360 0.183 0.181 0.479 73 F N 0.622 120.542 119.950 -0.049 0.000 2.063 73 F HA -0.491 3.994 4.527 -0.069 0.000 0.298 73 F C 1.326 176.977 175.800 -0.247 0.000 1.109 73 F CA 3.091 61.029 58.000 -0.104 0.000 1.212 73 F CB 0.214 39.189 39.000 -0.043 0.000 0.973 73 F HN -0.194 8.154 8.300 0.261 0.109 0.480 74 M N -4.043 115.480 119.600 -0.128 0.000 2.099 74 M HA -0.287 4.006 4.480 -0.312 0.000 0.262 74 M C 0.565 176.390 176.300 -0.792 0.000 1.067 74 M CA 2.940 58.000 55.300 -0.399 0.000 1.124 74 M CB 0.870 33.330 32.600 -0.234 0.000 1.353 74 M HN -0.672 7.657 8.290 0.069 0.003 0.410 75 S N -3.855 111.371 115.700 -0.790 0.000 6.176 75 S HA -0.001 4.174 4.470 -0.492 0.000 0.108 75 S C -1.846 172.615 174.600 -0.231 0.000 1.234 75 S CA 0.273 58.088 58.200 -0.642 0.000 1.275 75 S CB 0.984 63.529 63.200 -1.093 0.000 1.979 75 S HN -0.205 7.800 8.310 -0.508 0.000 0.622 76 K N -0.605 119.799 120.400 0.005 0.000 3.087 76 K HA 0.197 4.602 4.320 0.140 0.000 0.164 76 K C -2.199 174.570 176.600 0.282 0.000 1.484 76 K CA 0.185 56.556 56.287 0.139 0.000 0.668 76 K CB -1.112 31.418 32.500 0.050 0.000 1.172 76 K HN -0.360 7.948 8.250 0.096 0.000 0.410 77 A N -0.473 122.651 122.820 0.506 0.000 1.717 77 A HA 0.227 4.657 4.320 0.183 0.000 0.130 77 A C -2.045 175.616 177.584 0.129 0.000 1.521 77 A CA 0.862 53.085 52.037 0.309 0.000 2.623 77 A CB 1.319 20.493 19.000 0.289 0.000 2.723 77 A HN -0.310 8.289 8.150 0.750 0.000 1.296 78 K N 0.000 120.231 120.400 -0.281 0.000 2.780 78 K HA 0.000 4.197 4.320 -0.205 0.000 0.191 78 K CA 0.000 55.992 56.287 -0.491 0.000 0.838 78 K CB 0.000 32.054 32.500 -0.743 0.000 1.064 78 K HN 0.000 7.894 8.250 -0.593 0.000 0.543