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 2kg5_1_A DATA FIRST_RESID 20 DATA SEQUENCE HMAAPQDLDI AVWLATVHLE QYADTFRRHG LATAGAARGL GHEELKQLGI DATA SEQUENCE SATGHRKRIL RLLQTGTEEG SLDPKSDSAM E 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 20 H HA 0.000 4.563 4.556 0.012 0.000 0.296 20 H C 0.000 175.338 175.328 0.017 0.000 0.993 20 H CA 0.000 56.056 56.048 0.013 0.000 1.023 20 H CB 0.000 29.770 29.762 0.014 0.000 1.292 21 M N 2.609 122.196 119.600 -0.021 0.000 2.342 21 M HA 0.411 4.814 4.480 -0.128 0.000 0.332 21 M C -0.478 175.820 176.300 -0.004 0.000 1.166 21 M CA -0.084 55.183 55.300 -0.055 0.000 1.086 21 M CB 0.622 33.212 32.600 -0.017 0.000 1.541 21 M HN -0.102 8.216 8.290 0.046 0.000 0.462 22 A N 0.162 122.979 122.820 -0.005 0.000 6.500 22 A HA -0.291 4.067 4.320 0.064 0.000 0.250 22 A C -1.579 176.059 177.584 0.088 0.000 2.143 22 A CA 0.530 52.598 52.037 0.052 0.000 0.705 22 A CB -0.423 18.611 19.000 0.057 0.000 1.015 22 A HN 0.396 8.527 8.150 -0.032 0.000 0.374 23 A N -1.147 121.740 122.820 0.112 0.000 2.354 23 A HA 0.399 4.810 4.320 0.152 0.000 0.321 23 A C -1.965 175.660 177.584 0.068 0.000 1.125 23 A CA -1.862 50.247 52.037 0.120 0.000 0.799 23 A CB 0.595 19.688 19.000 0.154 0.000 1.293 23 A HN 0.011 8.229 8.150 0.113 0.000 0.452 24 P HA 0.156 4.589 4.420 0.023 0.000 0.272 24 P C 0.252 177.546 177.300 -0.010 0.000 1.240 24 P CA -0.660 62.454 63.100 0.023 0.000 0.791 24 P CB 1.126 32.840 31.700 0.023 0.000 0.978 25 Q N -1.498 118.290 119.800 -0.021 0.000 2.170 25 Q HA -0.356 3.942 4.340 -0.069 0.000 0.203 25 Q C 0.221 176.197 176.000 -0.041 0.000 0.976 25 Q CA 2.449 58.226 55.803 -0.044 0.000 0.858 25 Q CB -0.120 28.597 28.738 -0.035 0.000 0.907 25 Q HN 0.285 8.548 8.270 -0.011 0.000 0.433 26 D N -0.997 119.391 120.400 -0.020 0.000 3.060 26 D HA 0.049 4.679 4.640 -0.017 0.000 0.245 26 D C -1.734 174.564 176.300 -0.003 0.000 1.274 26 D CA -0.772 53.220 54.000 -0.012 0.000 0.864 26 D CB -0.902 39.895 40.800 -0.006 0.000 1.073 26 D HN 0.119 8.459 8.370 -0.013 0.022 0.473 27 L N 0.791 122.008 121.223 -0.010 0.000 2.265 27 L HA 0.225 4.581 4.340 0.027 0.000 0.289 27 L C -1.417 175.465 176.870 0.021 0.000 1.033 27 L CA -0.738 54.111 54.840 0.015 0.000 0.814 27 L CB 2.284 44.360 42.059 0.028 0.000 1.203 27 L HN -0.860 7.252 8.230 -0.033 0.099 0.423 28 D N 7.026 127.449 120.400 0.039 0.000 2.583 28 D HA -0.233 4.576 4.640 0.042 -0.144 0.232 28 D C 1.148 177.494 176.300 0.078 0.000 1.128 28 D CA 1.817 55.846 54.000 0.050 0.000 0.859 28 D CB 0.822 41.650 40.800 0.047 0.000 1.169 28 D HN 0.401 8.794 8.370 0.038 0.000 0.481 29 I N 5.706 126.325 120.570 0.083 0.000 2.530 29 I HA -0.388 3.855 4.170 0.123 0.000 0.257 29 I C 0.236 176.417 176.117 0.107 0.000 1.179 29 I CA 1.584 62.952 61.300 0.112 0.000 1.440 29 I CB 0.040 38.130 38.000 0.149 0.000 1.087 29 I HN 0.386 8.550 8.210 0.077 0.093 0.440 30 A N -1.627 121.240 122.820 0.078 0.000 1.930 30 A HA -0.105 4.232 4.320 0.028 0.000 0.215 30 A C 1.474 179.085 177.584 0.045 0.000 1.176 30 A CA 2.689 54.753 52.037 0.045 0.000 0.632 30 A CB -0.410 18.608 19.000 0.030 0.000 0.819 30 A HN -0.526 7.769 8.150 0.075 -0.099 0.445 31 V N -2.476 117.484 119.914 0.077 0.000 2.809 31 V HA -0.293 3.851 4.120 0.039 0.000 0.256 31 V C 0.884 177.053 176.094 0.124 0.000 1.080 31 V CA 2.942 65.289 62.300 0.078 0.000 1.102 31 V CB -0.705 31.168 31.823 0.084 0.000 0.705 31 V HN -0.508 7.629 8.190 0.084 0.104 0.475 32 W N 0.325 121.595 121.300 -0.050 0.000 2.444 32 W HA -0.238 4.397 4.660 -0.041 0.000 0.308 32 W C 1.175 177.642 176.519 -0.088 0.000 1.183 32 W CA 4.277 61.585 57.345 -0.063 0.000 1.340 32 W CB 0.557 29.973 29.460 -0.073 0.000 1.138 32 W HN -0.767 7.445 8.180 0.269 0.129 0.510 33 L N -3.304 117.886 121.223 -0.055 0.000 2.291 33 L HA -0.281 3.805 4.340 -0.423 0.000 0.214 33 L C 2.287 179.052 176.870 -0.175 0.000 1.120 33 L CA 2.509 57.216 54.840 -0.222 0.000 0.799 33 L CB -0.184 41.788 42.059 -0.145 0.000 0.925 33 L HN -0.482 7.811 8.230 0.105 0.000 0.446 34 A N -2.209 120.547 122.820 -0.107 0.000 2.125 34 A HA -0.190 4.051 4.320 -0.132 0.000 0.219 34 A C 1.926 179.455 177.584 -0.092 0.000 1.156 34 A CA 2.687 54.664 52.037 -0.100 0.000 0.671 34 A CB -0.761 18.203 19.000 -0.060 0.000 0.794 34 A HN -0.220 7.862 8.150 -0.057 0.034 0.459 35 T N -1.591 112.885 114.554 -0.130 0.000 2.915 35 T HA -0.217 4.090 4.350 -0.072 0.000 0.269 35 T C 0.760 175.391 174.700 -0.117 0.000 1.071 35 T CA 3.015 65.040 62.100 -0.125 0.000 1.132 35 T CB 0.242 68.997 68.868 -0.189 0.000 0.878 35 T HN -0.405 7.570 8.240 -0.169 0.164 0.479 36 V N -4.089 115.738 119.914 -0.145 0.000 3.214 36 V HA 0.371 4.443 4.120 -0.080 0.000 0.330 36 V C -1.370 174.719 176.094 -0.009 0.000 1.403 36 V CA -0.940 61.298 62.300 -0.104 0.000 1.143 36 V CB 0.125 31.847 31.823 -0.169 0.000 1.098 36 V HN -0.622 7.309 8.190 -0.189 0.145 0.463 37 H N -1.093 117.901 119.070 -0.127 0.000 2.826 37 H HA -0.308 4.194 4.556 -0.090 0.000 0.306 37 H C -1.232 174.017 175.328 -0.131 0.000 1.235 37 H CA 1.451 57.432 56.048 -0.111 0.000 1.150 37 H CB -1.596 28.106 29.762 -0.100 0.000 1.409 37 H HN -0.519 7.556 8.280 -0.018 0.194 0.420 38 L N -3.513 117.632 121.223 -0.130 0.000 3.431 38 L HA 0.269 4.529 4.340 -0.133 0.000 0.316 38 L C 0.555 177.380 176.870 -0.075 0.000 1.305 38 L CA -0.594 54.184 54.840 -0.103 0.000 0.995 38 L CB 0.817 42.848 42.059 -0.046 0.000 1.411 38 L HN -0.081 8.070 8.230 -0.132 0.000 0.610 39 E N 0.474 120.600 120.200 -0.123 0.000 2.267 39 E HA -0.448 3.866 4.350 -0.060 0.000 0.197 39 E C 1.042 177.612 176.600 -0.050 0.000 0.998 39 E CA 3.026 59.378 56.400 -0.080 0.000 0.830 39 E CB -0.896 28.748 29.700 -0.093 0.000 0.751 39 E HN 0.454 8.708 8.360 -0.178 0.000 0.491 40 Q N 0.342 120.087 119.800 -0.092 0.000 2.234 40 Q HA -0.243 4.057 4.340 -0.068 0.000 0.206 40 Q C 2.230 178.199 176.000 -0.052 0.000 0.980 40 Q CA 2.240 57.985 55.803 -0.096 0.000 0.869 40 Q CB -1.223 27.416 28.738 -0.165 0.000 0.912 40 Q HN 0.031 8.176 8.270 -0.134 0.045 0.436 41 Y N 0.278 120.559 120.300 -0.031 0.000 2.616 41 Y HA -0.177 4.414 4.550 0.069 0.000 0.296 41 Y C 0.723 176.649 175.900 0.043 0.000 1.154 41 Y CA 0.288 58.398 58.100 0.016 0.000 1.325 41 Y CB -0.525 37.919 38.460 -0.027 0.000 1.007 41 Y HN -0.001 8.156 8.280 0.057 0.158 0.542 42 A N -0.653 122.252 122.820 0.142 0.000 2.024 42 A HA -0.433 3.953 4.320 0.110 0.000 0.220 42 A C 1.041 178.755 177.584 0.216 0.000 1.164 42 A CA 2.849 54.969 52.037 0.137 0.000 0.643 42 A CB -0.637 18.408 19.000 0.074 0.000 0.806 42 A HN 0.384 8.378 8.150 0.083 0.206 0.451 43 D N -2.284 118.223 120.400 0.179 0.000 2.095 43 D HA -0.343 4.376 4.640 0.131 0.000 0.192 43 D C 1.594 178.031 176.300 0.227 0.000 0.990 43 D CA 3.518 57.615 54.000 0.162 0.000 0.836 43 D CB -0.238 40.627 40.800 0.108 0.000 0.979 43 D HN -0.693 7.730 8.370 0.144 0.034 0.447 44 T N 0.755 115.481 114.554 0.288 0.000 2.778 44 T HA -0.352 4.153 4.350 0.258 0.000 0.269 44 T C 2.038 176.972 174.700 0.391 0.000 1.050 44 T CA 3.456 65.757 62.100 0.335 0.000 1.137 44 T CB -0.231 68.872 68.868 0.391 0.000 0.860 44 T HN -0.065 8.346 8.240 0.284 0.000 0.468 45 F N 1.454 121.516 119.950 0.187 0.000 2.075 45 F HA -0.364 4.221 4.527 0.098 0.000 0.297 45 F C 1.903 177.789 175.800 0.143 0.000 1.113 45 F CA 3.950 62.032 58.000 0.136 0.000 1.218 45 F CB -0.283 38.784 39.000 0.112 0.000 0.984 45 F HN -0.609 7.931 8.300 0.572 0.103 0.472 46 R N -1.610 119.071 120.500 0.301 0.000 2.083 46 R HA -0.422 4.036 4.340 0.163 -0.019 0.237 46 R C 2.703 179.076 176.300 0.122 0.000 1.137 46 R CA 3.663 59.869 56.100 0.176 0.000 0.951 46 R CB -0.362 30.022 30.300 0.140 0.000 0.851 46 R HN 0.124 8.595 8.270 0.335 0.000 0.434 47 R N -1.894 118.681 120.500 0.125 0.000 2.241 47 R HA -0.184 4.178 4.340 0.036 0.000 0.224 47 R C 1.062 177.365 176.300 0.004 0.000 1.101 47 R CA 1.847 57.982 56.100 0.058 0.000 0.995 47 R CB -0.391 29.941 30.300 0.055 0.000 0.870 47 R HN -0.199 8.169 8.270 0.163 0.000 0.463 48 H N -3.536 115.523 119.070 -0.018 0.000 2.548 48 H HA 0.029 4.551 4.556 -0.056 0.000 0.265 48 H C 0.178 175.460 175.328 -0.077 0.000 0.969 48 H CA 0.727 56.730 56.048 -0.076 0.000 1.155 48 H CB 0.687 30.342 29.762 -0.179 0.000 1.394 48 H HN -0.550 7.648 8.280 0.200 0.202 0.570 49 G N -0.573 108.254 108.800 0.045 0.000 2.134 49 G HA2 -0.333 3.636 3.960 0.014 0.000 0.209 49 G HA3 -0.333 3.629 3.960 0.003 0.000 0.209 49 G C -1.081 173.827 174.900 0.014 0.000 0.993 49 G CA 0.018 45.128 45.100 0.017 0.000 0.669 49 G HN -0.073 8.060 8.290 0.062 0.194 0.519 50 L N -4.630 116.612 121.223 0.032 0.000 2.492 50 L HA 0.506 4.860 4.340 0.023 0.000 0.258 50 L C -1.765 175.187 176.870 0.137 0.000 1.028 50 L CA -1.212 53.652 54.840 0.041 0.000 0.900 50 L CB 0.204 42.245 42.059 -0.031 0.000 1.191 50 L HN -0.781 7.484 8.230 0.057 0.000 0.459 51 A N 0.484 123.363 122.820 0.099 0.000 2.423 51 A HA 0.297 4.717 4.320 0.167 0.000 0.246 51 A C -0.551 177.081 177.584 0.080 0.000 1.278 51 A CA 0.046 52.151 52.037 0.112 0.000 0.903 51 A CB 1.122 20.168 19.000 0.077 0.000 0.997 51 A HN 0.197 8.382 8.150 0.060 0.000 0.510 52 T N -7.411 107.174 114.554 0.052 0.000 2.900 52 T HA 0.527 5.137 4.350 0.000 -0.260 0.303 52 T C -0.193 174.445 174.700 -0.104 0.000 1.142 52 T CA -2.209 59.883 62.100 -0.013 0.000 1.007 52 T CB 3.499 72.351 68.868 -0.026 0.000 1.156 52 T HN -0.949 7.244 8.240 0.061 0.084 0.490 53 A N 1.055 123.729 122.820 -0.243 0.000 2.070 53 A HA -0.271 3.585 4.320 -0.774 0.000 0.220 53 A C 1.037 178.385 177.584 -0.393 0.000 1.159 53 A CA 2.694 54.382 52.037 -0.582 0.000 0.656 53 A CB -0.415 18.063 19.000 -0.869 0.000 0.800 53 A HN 0.393 8.437 8.150 -0.176 0.000 0.453 54 G N -3.230 105.443 108.800 -0.212 0.000 2.494 54 G HA2 -0.207 3.659 3.960 -0.158 0.000 0.216 54 G HA3 -0.207 3.788 3.960 -0.103 -0.096 0.216 54 G C 0.231 175.066 174.900 -0.109 0.000 1.140 54 G CA 0.663 45.677 45.100 -0.143 0.000 0.801 54 G HN -0.369 7.772 8.290 -0.167 0.049 0.536 55 A N -1.035 121.731 122.820 -0.089 0.000 2.123 55 A HA -0.178 4.110 4.320 -0.054 0.000 0.214 55 A C 0.062 177.604 177.584 -0.070 0.000 1.152 55 A CA 1.210 53.212 52.037 -0.059 0.000 0.728 55 A CB 0.307 19.290 19.000 -0.029 0.000 0.814 55 A HN -0.501 7.483 8.150 -0.090 0.112 0.464 56 A N -3.248 119.517 122.820 -0.092 0.000 2.288 56 A HA 0.103 4.366 4.320 -0.096 0.000 0.216 56 A C -0.347 177.170 177.584 -0.112 0.000 1.199 56 A CA -0.506 51.483 52.037 -0.080 0.000 0.891 56 A CB 1.038 20.089 19.000 0.085 0.000 0.923 56 A HN -0.479 7.548 8.150 -0.129 0.045 0.500 57 R N -0.040 120.363 120.500 -0.162 0.000 2.513 57 R HA -0.303 3.938 4.340 -0.165 0.000 0.333 57 R C 0.343 176.599 176.300 -0.074 0.000 0.925 57 R CA 1.887 57.903 56.100 -0.139 0.000 1.072 57 R CB -0.680 29.540 30.300 -0.134 0.000 0.914 57 R HN -0.573 7.484 8.270 -0.180 0.105 0.408 58 G N 2.188 110.961 108.800 -0.046 0.000 2.705 58 G HA2 -0.178 3.770 3.960 -0.019 0.000 0.193 58 G HA3 -0.178 3.762 3.960 -0.034 0.000 0.193 58 G C -0.802 174.087 174.900 -0.018 0.000 1.015 58 G CA -0.570 44.513 45.100 -0.028 0.000 0.743 58 G HN -0.079 8.189 8.290 -0.037 0.000 0.476 59 L N 2.538 123.749 121.223 -0.020 0.000 2.514 59 L HA -0.153 4.168 4.340 -0.032 0.000 0.280 59 L C -0.830 176.043 176.870 0.004 0.000 1.223 59 L CA 1.315 56.145 54.840 -0.016 0.000 0.864 59 L CB 0.459 42.507 42.059 -0.019 0.000 1.118 59 L HN -0.227 7.986 8.230 -0.029 0.000 0.494 60 G N -1.105 107.694 108.800 -0.001 0.000 3.107 60 G HA2 0.248 4.190 3.960 -0.030 0.000 0.232 60 G HA3 0.248 4.216 3.960 0.014 0.000 0.232 60 G C -0.619 174.292 174.900 0.017 0.000 1.339 60 G CA -0.778 44.320 45.100 -0.003 0.000 1.033 60 G HN -0.231 8.056 8.290 -0.006 0.000 0.567 61 H N 0.390 119.472 119.070 0.020 0.000 2.276 61 H HA -0.207 4.360 4.556 0.018 0.000 0.301 61 H C 2.207 177.536 175.328 0.002 0.000 1.073 61 H CA 3.566 59.622 56.048 0.013 0.000 1.311 61 H CB 0.189 29.958 29.762 0.012 0.000 1.379 61 H HN 0.051 8.389 8.280 0.097 0.000 0.494 62 E N -1.462 118.827 120.200 0.148 0.000 2.171 62 E HA -0.294 4.088 4.350 0.053 0.000 0.197 62 E C 2.394 179.018 176.600 0.041 0.000 0.997 62 E CA 3.431 59.871 56.400 0.067 0.000 0.810 62 E CB -0.182 29.546 29.700 0.045 0.000 0.738 62 E HN 0.482 8.940 8.360 0.163 0.000 0.467 63 E N -3.464 116.755 120.200 0.032 0.000 2.216 63 E HA -0.196 4.147 4.350 -0.012 0.000 0.192 63 E C 2.080 178.657 176.600 -0.038 0.000 0.988 63 E CA 1.801 58.195 56.400 -0.010 0.000 0.834 63 E CB -0.736 28.948 29.700 -0.026 0.000 0.772 63 E HN 0.488 8.851 8.360 0.048 0.026 0.479 64 L N -0.650 120.576 121.223 0.006 0.000 2.201 64 L HA -0.305 4.003 4.340 -0.054 0.000 0.212 64 L C 1.577 178.441 176.870 -0.010 0.000 1.105 64 L CA 2.279 57.119 54.840 -0.000 0.000 0.775 64 L CB -0.411 41.691 42.059 0.072 0.000 0.913 64 L HN -0.268 7.848 8.230 0.049 0.143 0.440 65 K N -0.850 119.560 120.400 0.017 0.000 2.057 65 K HA -0.236 4.286 4.320 0.025 -0.187 0.207 65 K C 3.132 179.742 176.600 0.017 0.000 1.049 65 K CA 3.231 59.530 56.287 0.020 0.000 0.931 65 K CB -0.258 32.255 32.500 0.022 0.000 0.714 65 K HN -0.761 7.378 8.250 0.034 0.131 0.440 66 Q N -2.470 117.332 119.800 0.004 0.000 2.432 66 Q HA -0.178 4.194 4.340 0.054 0.000 0.205 66 Q C 1.375 177.382 176.000 0.012 0.000 0.945 66 Q CA 1.568 57.389 55.803 0.030 0.000 0.924 66 Q CB -0.288 28.473 28.738 0.038 0.000 1.016 66 Q HN -0.354 7.913 8.270 -0.005 0.000 0.503 67 L N -3.487 117.647 121.223 -0.149 0.000 2.291 67 L HA -0.187 3.491 4.340 -1.103 0.000 0.214 67 L C 0.138 176.938 176.870 -0.117 0.000 1.120 67 L CA 0.472 55.031 54.840 -0.469 0.000 0.799 67 L CB 0.691 42.464 42.059 -0.476 0.000 0.925 67 L HN -0.669 7.312 8.230 -0.113 0.182 0.446 68 G N -4.088 104.738 108.800 0.043 0.000 2.173 68 G HA2 -0.196 3.867 3.960 0.171 0.000 0.142 68 G HA3 -0.196 3.909 3.960 0.241 0.000 0.142 68 G C -0.741 174.285 174.900 0.209 0.000 1.019 68 G CA -0.807 44.396 45.100 0.172 0.000 0.699 68 G HN -0.833 7.431 8.290 0.015 0.036 0.495 69 I N -0.574 120.031 120.570 0.059 0.000 2.354 69 I HA 0.099 4.394 4.170 0.208 0.000 0.292 69 I C -0.781 175.391 176.117 0.092 0.000 0.989 69 I CA -0.618 60.701 61.300 0.031 0.000 1.188 69 I CB 1.079 38.963 38.000 -0.195 0.000 1.342 69 I HN -0.657 7.560 8.210 0.012 0.000 0.457 70 S N 6.443 122.232 115.700 0.147 0.000 2.554 70 S HA 0.131 4.633 4.470 0.053 0.000 0.227 70 S C -0.336 174.281 174.600 0.028 0.000 1.050 70 S CA 0.761 59.008 58.200 0.078 0.000 0.927 70 S CB 1.346 64.594 63.200 0.080 0.000 0.859 70 S HN 0.110 8.576 8.310 0.259 0.000 0.494 71 A N 2.594 125.431 122.820 0.028 0.000 2.409 71 A HA 0.090 4.314 4.320 -0.160 0.000 0.267 71 A C 0.169 177.696 177.584 -0.094 0.000 1.127 71 A CA 0.265 52.212 52.037 -0.150 0.000 0.795 71 A CB 0.372 19.052 19.000 -0.534 0.000 1.061 71 A HN -0.279 7.956 8.150 0.142 0.000 0.502 72 T N 6.857 121.353 114.554 -0.098 0.000 2.698 72 T HA -0.307 4.029 4.350 -0.025 0.000 0.260 72 T C 1.846 176.548 174.700 0.003 0.000 1.044 72 T CA 4.939 67.012 62.100 -0.045 0.000 1.149 72 T CB -0.016 68.817 68.868 -0.059 0.000 0.864 72 T HN 0.551 8.719 8.240 -0.120 0.000 0.419 73 G N 0.790 109.574 108.800 -0.026 0.000 2.485 73 G HA2 -0.180 3.818 3.960 0.063 0.000 0.221 73 G HA3 -0.180 3.819 3.960 0.064 0.000 0.221 73 G C 0.219 175.241 174.900 0.203 0.000 1.115 73 G CA 1.898 47.038 45.100 0.067 0.000 0.751 73 G HN 0.383 8.620 8.290 -0.088 0.000 0.567 74 H N -1.504 117.602 119.070 0.061 0.000 2.384 74 H HA -0.160 4.425 4.556 0.047 0.000 0.300 74 H C 2.132 177.481 175.328 0.034 0.000 1.057 74 H CA 1.208 57.295 56.048 0.065 0.000 1.370 74 H CB 0.297 30.144 29.762 0.141 0.000 1.417 74 H HN -0.267 7.983 8.280 0.012 0.037 0.527 75 R N 0.201 120.812 120.500 0.184 0.000 2.080 75 R HA -0.412 3.980 4.340 0.087 0.000 0.236 75 R C 1.923 178.330 176.300 0.178 0.000 1.137 75 R CA 3.770 59.970 56.100 0.168 0.000 0.943 75 R CB 0.008 30.453 30.300 0.241 0.000 0.846 75 R HN -0.252 8.036 8.270 0.165 0.081 0.431 76 K N -3.221 117.330 120.400 0.253 0.000 2.362 76 K HA -0.259 4.150 4.320 0.148 0.000 0.200 76 K C 2.421 179.047 176.600 0.044 0.000 1.046 76 K CA 2.747 59.141 56.287 0.178 0.000 0.952 76 K CB -0.461 32.152 32.500 0.188 0.000 0.753 76 K HN -0.362 8.030 8.250 0.237 0.000 0.466 77 R N -1.666 118.854 120.500 0.034 0.000 2.153 77 R HA -0.197 4.123 4.340 -0.033 0.000 0.218 77 R C 0.903 177.123 176.300 -0.134 0.000 1.072 77 R CA 2.400 58.480 56.100 -0.034 0.000 0.990 77 R CB -0.185 30.109 30.300 -0.011 0.000 0.889 77 R HN -0.708 7.419 8.270 0.082 0.193 0.452 78 I N -1.656 118.830 120.570 -0.140 0.000 2.385 78 I HA -0.290 3.600 4.170 -0.466 0.000 0.244 78 I C 1.588 177.608 176.117 -0.162 0.000 1.089 78 I CA 3.100 64.243 61.300 -0.261 0.000 1.410 78 I CB 0.751 38.649 38.000 -0.170 0.000 1.117 78 I HN -0.605 7.421 8.210 -0.066 0.145 0.429 79 L N -0.515 120.654 121.223 -0.090 0.000 2.081 79 L HA -0.444 3.915 4.340 0.032 0.000 0.212 79 L C 1.845 178.690 176.870 -0.041 0.000 1.080 79 L CA 3.168 57.967 54.840 -0.070 0.000 0.754 79 L CB -0.833 41.070 42.059 -0.260 0.000 0.893 79 L HN -0.431 7.732 8.230 -0.111 0.000 0.433 80 R N -3.283 117.178 120.500 -0.064 0.000 2.193 80 R HA -0.285 4.041 4.340 -0.023 0.000 0.229 80 R C 1.603 177.876 176.300 -0.044 0.000 1.110 80 R CA 2.194 58.268 56.100 -0.043 0.000 0.988 80 R CB -0.435 29.840 30.300 -0.043 0.000 0.871 80 R HN -0.647 7.557 8.270 -0.080 0.018 0.458 81 L N -1.925 119.248 121.223 -0.084 0.000 2.357 81 L HA 0.089 4.394 4.340 -0.057 0.000 0.211 81 L C 2.336 179.292 176.870 0.143 0.000 1.075 81 L CA 1.190 55.981 54.840 -0.081 0.000 0.830 81 L CB 0.884 42.721 42.059 -0.372 0.000 0.996 81 L HN -0.191 7.779 8.230 -0.127 0.184 0.467 82 L N -1.234 120.152 121.223 0.272 0.000 2.141 82 L HA -0.391 4.319 4.340 0.617 0.000 0.209 82 L C 1.368 178.345 176.870 0.178 0.000 1.094 82 L CA 2.141 57.222 54.840 0.403 0.000 0.763 82 L CB -0.034 42.250 42.059 0.376 0.000 0.908 82 L HN -0.413 7.816 8.230 0.157 0.095 0.437 83 Q N -5.216 114.646 119.800 0.102 0.000 2.368 83 Q HA -0.230 4.140 4.340 0.050 0.000 0.210 83 Q C 0.450 176.484 176.000 0.057 0.000 0.982 83 Q CA 1.276 57.114 55.803 0.057 0.000 0.884 83 Q CB 0.091 28.847 28.738 0.030 0.000 0.933 83 Q HN -0.699 7.601 8.270 0.087 0.023 0.460 84 T N -0.701 113.899 114.554 0.077 0.000 2.923 84 T HA -0.439 3.936 4.350 0.041 0.000 0.304 84 T C 0.169 174.901 174.700 0.055 0.000 1.044 84 T CA 3.328 65.467 62.100 0.065 0.000 1.141 84 T CB 0.418 69.340 68.868 0.090 0.000 1.023 84 T HN -0.726 7.399 8.240 0.103 0.177 0.533 85 G N 6.223 115.044 108.800 0.035 0.000 1.801 85 G HA2 -0.186 3.790 3.960 0.026 0.000 0.203 85 G HA3 -0.186 3.791 3.960 0.028 0.000 0.203 85 G C -0.142 174.768 174.900 0.018 0.000 2.274 85 G CA 0.203 45.319 45.100 0.027 0.000 1.481 85 G HN -0.009 8.383 8.290 0.028 -0.085 0.471 86 T N 3.565 118.129 114.554 0.016 0.000 2.915 86 T HA -0.177 4.179 4.350 0.010 0.000 0.269 86 T C 0.887 175.593 174.700 0.010 0.000 1.071 86 T CA 2.194 64.301 62.100 0.012 0.000 1.132 86 T CB 0.080 68.955 68.868 0.011 0.000 0.878 86 T HN 0.081 8.332 8.240 0.019 0.000 0.479 87 E N -1.875 118.333 120.200 0.012 0.000 2.354 87 E HA 0.103 4.457 4.350 0.007 0.000 0.203 87 E C -0.629 175.976 176.600 0.007 0.000 0.841 87 E CA -0.486 55.919 56.400 0.009 0.000 1.046 87 E CB 1.013 30.719 29.700 0.009 0.000 1.040 87 E HN -0.375 7.969 8.360 0.016 0.026 0.504 88 E N 0.459 120.666 120.200 0.011 0.000 3.439 88 E HA -0.320 4.039 4.350 0.015 0.000 0.149 88 E C -1.750 174.850 176.600 0.000 0.000 1.846 88 E CA 1.028 57.433 56.400 0.008 0.000 0.770 88 E CB -0.721 28.981 29.700 0.003 0.000 1.082 88 E HN 0.008 8.425 8.360 0.017 -0.047 0.357 89 G N 2.822 111.622 108.800 -0.000 0.000 2.417 89 G HA2 0.120 4.073 3.960 -0.010 0.000 0.282 89 G HA3 0.120 4.077 3.960 -0.005 0.000 0.282 89 G C -2.176 172.716 174.900 -0.013 0.000 1.388 89 G CA -0.264 44.832 45.100 -0.007 0.000 1.276 89 G HN 0.019 8.312 8.290 0.005 0.000 0.602 90 S N 1.707 117.394 115.700 -0.021 0.000 2.546 90 S HA 0.177 4.627 4.470 -0.032 0.000 0.274 90 S C -0.541 174.038 174.600 -0.035 0.000 1.121 90 S CA -0.747 57.434 58.200 -0.033 0.000 0.887 90 S CB 2.769 65.941 63.200 -0.047 0.000 1.094 90 S HN -0.168 8.129 8.310 -0.021 0.000 0.474 91 L N 0.182 121.383 121.223 -0.037 0.000 3.521 91 L HA -0.319 4.001 4.340 -0.033 0.000 0.653 91 L C -1.813 175.042 176.870 -0.025 0.000 1.077 91 L CA 0.358 55.178 54.840 -0.034 0.000 1.144 91 L CB -0.195 41.840 42.059 -0.039 0.000 1.447 91 L HN 0.284 8.490 8.230 -0.040 0.000 0.811 92 D N 0.679 121.067 120.400 -0.020 0.000 2.622 92 D HA 0.278 4.908 4.640 -0.017 0.000 0.255 92 D C -2.232 174.060 176.300 -0.013 0.000 1.246 92 D CA -1.562 52.429 54.000 -0.016 0.000 0.795 92 D CB 0.389 41.181 40.800 -0.014 0.000 1.369 92 D HN -0.522 7.836 8.370 -0.020 0.000 0.425 93 P HA 0.157 4.572 4.420 -0.009 0.000 0.272 93 P C -1.066 176.230 177.300 -0.007 0.000 1.230 93 P CA -0.335 62.760 63.100 -0.009 0.000 0.788 93 P CB 0.623 32.318 31.700 -0.008 0.000 0.949 94 K N -0.733 119.663 120.400 -0.005 0.000 3.394 94 K HA 0.399 4.717 4.320 -0.003 0.000 0.166 94 K C -0.951 175.648 176.600 -0.003 0.000 1.063 94 K CA -0.508 55.778 56.287 -0.003 0.000 0.764 94 K CB 0.534 33.033 32.500 -0.002 0.000 0.870 94 K HN 0.187 8.433 8.250 -0.005 0.000 0.556 95 S N 0.266 115.964 115.700 -0.003 0.000 2.552 95 S HA 0.333 4.802 4.470 -0.002 0.000 0.272 95 S C -2.138 172.461 174.600 -0.003 0.000 1.150 95 S CA -0.278 57.921 58.200 -0.002 0.000 0.849 95 S CB 1.823 65.021 63.200 -0.003 0.000 1.113 95 S HN 0.038 8.346 8.310 -0.004 0.000 0.458 96 D N 1.468 121.866 120.400 -0.002 0.000 2.966 96 D HA 0.153 4.792 4.640 -0.002 0.000 0.222 96 D C -1.382 174.916 176.300 -0.002 0.000 1.292 96 D CA 0.197 54.196 54.000 -0.002 0.000 0.907 96 D CB 1.094 41.893 40.800 -0.002 0.000 1.621 96 D HN 0.070 8.439 8.370 -0.002 0.000 0.557 97 S N 2.219 117.918 115.700 -0.002 0.000 3.760 97 S HA -0.205 4.264 4.470 -0.002 0.000 0.734 97 S C -0.957 173.642 174.600 -0.002 0.000 1.581 97 S CA 0.130 58.329 58.200 -0.002 0.000 1.575 97 S CB 0.613 63.812 63.200 -0.001 0.000 0.391 97 S HN -0.015 8.293 8.310 -0.002 0.000 0.901 98 A N -0.440 122.379 122.820 -0.002 0.000 1.609 98 A HA 0.196 4.515 4.320 -0.002 0.000 0.215 98 A C -0.384 177.200 177.584 -0.002 0.000 1.796 98 A CA 1.316 53.352 52.037 -0.002 0.000 1.303 98 A CB 0.428 19.427 19.000 -0.002 0.000 1.240 98 A HN 0.252 8.401 8.150 -0.002 0.000 0.429 99 M N -1.844 117.755 119.600 -0.002 0.000 1.538 99 M HA 0.256 4.735 4.480 -0.001 0.000 0.174 99 M C -0.984 175.315 176.300 -0.001 0.000 1.189 99 M CA 0.686 55.985 55.300 -0.001 0.000 0.763 99 M CB 1.086 33.685 32.600 -0.001 0.000 1.633 99 M HN -0.326 7.963 8.290 -0.002 0.000 0.618 100 E N 0.000 120.199 120.200 -0.001 0.000 0.000 100 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 100 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 100 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 100 E HN 0.000 8.359 8.360 -0.002 0.000 0.000