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 2kfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHMKTTKIKF YYKDDIFALM LKGDTTYKEL RSKIAPRIDT DNFKLQTKLF DATA SEQUENCE DGSGEEIKTD SQVSNIIQAK LKISVHDI 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 P HA 0.000 4.584 4.420 0.274 0.000 0.000 1 P C 0.000 177.484 177.300 0.307 0.000 0.000 1 P CA 0.000 63.224 63.100 0.207 0.000 0.000 1 P CB 0.000 31.748 31.700 0.081 0.000 0.000 2 H N -3.169 115.905 119.070 0.007 0.000 1.975 2 H HA 0.255 4.815 4.556 0.006 0.000 0.133 2 H C -0.560 174.773 175.328 0.008 0.000 0.926 2 H CA -0.108 55.944 56.048 0.006 0.000 0.597 2 H CB 0.677 30.442 29.762 0.006 0.000 0.530 2 H HN 0.203 8.456 8.280 -0.044 0.000 0.320 3 M N -0.485 118.793 119.600 -0.537 0.000 2.516 3 M HA 0.173 4.552 4.480 -0.169 0.000 0.168 3 M C -2.292 173.801 176.300 -0.344 0.000 0.973 3 M CA -0.495 54.612 55.300 -0.322 0.000 0.887 3 M CB 2.498 34.985 32.600 -0.189 0.000 3.022 3 M HN -0.425 7.189 8.290 -1.127 0.000 0.377 4 K N 4.677 124.954 120.400 -0.206 0.000 2.379 4 K HA 0.072 4.297 4.320 -0.158 0.000 0.284 4 K C -0.875 175.678 176.600 -0.078 0.000 1.044 4 K CA 0.507 56.715 56.287 -0.132 0.000 0.974 4 K CB 0.523 32.979 32.500 -0.073 0.000 0.962 4 K HN 0.201 8.357 8.250 -0.156 0.000 0.474 5 T N 1.103 115.623 114.554 -0.056 0.000 2.841 5 T HA 0.241 4.584 4.350 -0.011 0.000 0.296 5 T C -1.129 173.572 174.700 0.001 0.000 1.166 5 T CA -1.984 60.105 62.100 -0.019 0.000 1.007 5 T CB 3.298 72.158 68.868 -0.013 0.000 1.253 5 T HN -0.039 8.163 8.240 -0.063 0.000 0.511 6 T N 2.574 117.141 114.554 0.021 0.000 2.943 6 T HA 0.249 4.609 4.350 0.017 0.000 0.284 6 T C -1.381 173.340 174.700 0.036 0.000 1.015 6 T CA -0.562 61.554 62.100 0.026 0.000 1.042 6 T CB 2.517 71.405 68.868 0.033 0.000 1.055 6 T HN 0.326 8.526 8.240 0.029 0.057 0.500 7 K N 6.355 126.768 120.400 0.022 0.000 2.357 7 K HA 0.350 4.817 4.320 0.039 -0.123 0.251 7 K C -1.283 175.306 176.600 -0.018 0.000 1.069 7 K CA -1.079 55.219 56.287 0.018 0.000 0.994 7 K CB -0.059 32.449 32.500 0.013 0.000 1.411 7 K HN 0.297 8.555 8.250 0.014 0.000 0.450 8 I N 5.696 126.243 120.570 -0.039 0.000 2.474 8 I HA 0.337 4.399 4.170 -0.180 0.000 0.294 8 I C -1.734 174.069 176.117 -0.524 0.000 1.005 8 I CA -3.380 57.787 61.300 -0.220 0.000 1.113 8 I CB 3.165 41.047 38.000 -0.196 0.000 1.289 8 I HN 0.532 8.763 8.210 0.035 0.000 0.436 9 K N 4.327 124.367 120.400 -0.600 0.000 2.267 9 K HA 0.753 4.967 4.320 -0.376 -0.119 0.236 9 K C -1.256 174.694 176.600 -1.084 0.000 1.030 9 K CA -1.179 54.764 56.287 -0.574 0.000 0.930 9 K CB 3.089 35.506 32.500 -0.138 0.000 1.182 9 K HN 0.136 8.152 8.250 -0.391 0.000 0.474 10 F N -6.172 113.929 119.950 0.252 0.000 2.668 10 F HA 0.388 5.345 4.527 0.442 -0.164 0.309 10 F C -1.427 174.627 175.800 0.423 0.000 1.117 10 F CA -1.599 56.625 58.000 0.372 0.000 0.951 10 F CB 4.076 43.228 39.000 0.254 0.000 1.323 10 F HN 0.421 8.826 8.300 0.175 0.000 0.451 11 Y N -1.875 118.656 120.300 0.386 0.000 2.338 11 Y HA 0.595 5.510 4.550 0.275 -0.199 0.333 11 Y C -1.016 175.050 175.900 0.276 0.000 0.968 11 Y CA -1.755 56.517 58.100 0.285 0.000 1.123 11 Y CB 2.340 40.907 38.460 0.178 0.000 1.165 11 Y HN -0.156 8.560 8.280 0.769 0.025 0.452 12 Y N 5.498 125.941 120.300 0.238 0.000 2.345 12 Y HA 0.773 5.581 4.550 -0.211 -0.384 0.331 12 Y C -0.019 175.828 175.900 -0.089 0.000 0.959 12 Y CA -2.123 55.988 58.100 0.018 0.000 1.204 12 Y CB 2.290 40.865 38.460 0.191 0.000 1.135 12 Y HN 1.299 9.716 8.280 0.450 0.132 0.477 13 K N 6.685 126.618 120.400 -0.777 0.000 11.238 13 K HA -0.590 3.538 4.320 -0.320 0.000 0.527 13 K C -0.544 176.012 176.600 -0.074 0.000 0.396 13 K CA 2.769 58.809 56.287 -0.411 0.000 1.912 13 K CB -1.141 31.122 32.500 -0.393 0.000 0.792 13 K HN 0.347 7.709 8.250 -1.479 0.000 1.257 14 D N -0.100 120.287 120.400 -0.022 0.000 2.602 14 D HA 0.231 4.906 4.640 0.057 0.000 0.265 14 D C -1.687 174.611 176.300 -0.004 0.000 1.454 14 D CA -0.143 53.871 54.000 0.022 0.000 0.795 14 D CB 1.623 42.430 40.800 0.013 0.000 1.140 14 D HN 0.143 8.470 8.370 -0.023 0.029 0.486 15 D N -0.474 119.928 120.400 0.003 0.000 2.527 15 D HA 0.336 4.854 4.640 -0.204 0.000 0.233 15 D C -1.725 174.424 176.300 -0.250 0.000 1.063 15 D CA -0.452 53.454 54.000 -0.157 0.000 0.880 15 D CB 4.367 45.056 40.800 -0.186 0.000 1.457 15 D HN 0.241 8.522 8.370 0.075 0.134 0.475 16 I N 0.139 120.395 120.570 -0.523 0.000 2.406 16 I HA 0.719 4.898 4.170 -0.362 -0.227 0.290 16 I C -0.859 174.950 176.117 -0.513 0.000 0.999 16 I CA -1.098 59.879 61.300 -0.539 0.000 1.124 16 I CB 2.699 40.243 38.000 -0.760 0.000 1.289 16 I HN 0.105 7.995 8.210 -0.533 0.000 0.441 17 F N 5.702 125.658 119.950 0.009 0.000 2.541 17 F HA 0.323 4.859 4.527 0.016 0.000 0.331 17 F C -1.354 174.578 175.800 0.220 0.000 1.057 17 F CA -2.280 55.776 58.000 0.093 0.000 0.975 17 F CB 3.493 42.538 39.000 0.076 0.000 1.246 17 F HN 0.441 8.914 8.300 0.482 0.116 0.484 18 A N -0.251 122.791 122.820 0.369 0.000 2.343 18 A HA 0.643 5.254 4.320 0.262 -0.133 0.308 18 A C -1.999 175.793 177.584 0.347 0.000 1.092 18 A CA -1.029 51.181 52.037 0.288 0.000 0.751 18 A CB 2.247 21.313 19.000 0.111 0.000 1.203 18 A HN 0.182 8.525 8.150 0.323 0.000 0.452 19 L N 2.324 123.841 121.223 0.491 0.000 2.350 19 L HA 0.538 4.999 4.340 0.202 0.000 0.260 19 L C -1.267 175.742 176.870 0.231 0.000 1.015 19 L CA -1.370 53.676 54.840 0.344 0.000 0.821 19 L CB 4.705 46.971 42.059 0.346 0.000 1.370 19 L HN 0.948 9.393 8.230 0.536 0.106 0.416 20 M N 0.149 119.832 119.600 0.139 0.000 2.072 20 M HA 0.997 5.934 4.480 0.092 -0.401 0.331 20 M C -1.548 174.798 176.300 0.078 0.000 1.004 20 M CA -1.426 53.929 55.300 0.091 0.000 0.952 20 M CB 1.225 33.857 32.600 0.054 0.000 1.511 20 M HN 0.047 8.403 8.290 0.110 0.000 0.422 21 L N 3.836 125.109 121.223 0.084 0.000 2.333 21 L HA 0.423 4.795 4.340 0.053 0.000 0.280 21 L C 0.256 177.150 176.870 0.041 0.000 1.004 21 L CA -1.841 53.040 54.840 0.068 0.000 0.820 21 L CB 0.542 42.661 42.059 0.100 0.000 1.247 21 L HN -0.131 8.153 8.230 0.089 0.000 0.416 22 K N 3.185 123.598 120.400 0.023 0.000 2.188 22 K HA -0.023 4.438 4.320 -0.000 -0.141 0.246 22 K C 1.821 178.431 176.600 0.017 0.000 1.026 22 K CA 0.343 56.635 56.287 0.009 0.000 0.871 22 K CB 0.341 32.841 32.500 -0.001 0.000 1.042 22 K HN -0.097 8.166 8.250 0.021 0.000 0.509 23 G N -1.788 107.018 108.800 0.010 0.000 3.094 23 G HA2 -0.174 3.798 3.960 0.020 0.000 0.208 23 G HA3 -0.174 3.791 3.960 0.010 0.000 0.208 23 G C -0.935 173.976 174.900 0.018 0.000 1.189 23 G CA 1.152 46.261 45.100 0.015 0.000 0.856 23 G HN 0.588 8.879 8.290 0.001 0.000 0.510 24 D N -1.797 118.615 120.400 0.020 0.000 2.563 24 D HA 0.122 4.777 4.640 0.025 0.000 0.256 24 D C -0.956 175.361 176.300 0.029 0.000 1.400 24 D CA -0.682 53.331 54.000 0.022 0.000 0.800 24 D CB 0.907 41.717 40.800 0.015 0.000 1.145 24 D HN -0.295 7.963 8.370 0.019 0.123 0.501 25 T N 3.369 117.944 114.554 0.034 0.000 2.934 25 T HA -0.024 4.593 4.350 0.027 -0.251 0.306 25 T C 0.093 174.826 174.700 0.054 0.000 1.042 25 T CA 2.207 64.331 62.100 0.039 0.000 1.145 25 T CB 0.279 69.177 68.868 0.050 0.000 0.982 25 T HN -0.648 7.613 8.240 0.034 0.000 0.544 26 T N 6.290 120.872 114.554 0.048 0.000 2.897 26 T HA 0.226 4.633 4.350 0.095 0.000 0.278 26 T C 0.548 175.306 174.700 0.097 0.000 0.981 26 T CA -1.544 60.603 62.100 0.078 0.000 0.973 26 T CB 2.128 71.033 68.868 0.062 0.000 1.092 26 T HN -0.378 8.042 8.240 0.028 -0.163 0.543 27 Y N 3.858 124.175 120.300 0.030 0.000 2.049 27 Y HA -0.407 4.174 4.550 0.052 0.000 0.277 27 Y C 1.014 176.929 175.900 0.025 0.000 1.143 27 Y CA 4.352 62.472 58.100 0.034 0.000 1.115 27 Y CB -0.261 38.213 38.460 0.023 0.000 0.975 27 Y HN 0.401 8.856 8.280 0.292 0.000 0.487 28 K N -1.443 118.476 120.400 -0.802 0.000 2.107 28 K HA -0.554 3.016 4.320 -1.249 0.000 0.211 28 K C 2.171 178.556 176.600 -0.358 0.000 1.049 28 K CA 3.873 59.698 56.287 -0.770 0.000 0.927 28 K CB -1.132 31.166 32.500 -0.336 0.000 0.714 28 K HN 0.323 8.398 8.250 -0.292 0.000 0.452 29 E N -0.475 119.614 120.200 -0.185 0.000 2.017 29 E HA -0.239 4.054 4.350 -0.095 0.000 0.193 29 E C 1.932 178.476 176.600 -0.093 0.000 0.997 29 E CA 3.008 59.349 56.400 -0.099 0.000 0.804 29 E CB -0.517 29.160 29.700 -0.037 0.000 0.757 29 E HN -0.242 7.936 8.360 -0.139 0.098 0.448 30 L N -0.794 120.393 121.223 -0.060 0.000 2.013 30 L HA -0.364 3.973 4.340 -0.005 0.000 0.212 30 L C 1.938 178.756 176.870 -0.086 0.000 1.073 30 L CA 3.381 58.209 54.840 -0.019 0.000 0.753 30 L CB -0.544 41.573 42.059 0.096 0.000 0.890 30 L HN 0.072 8.216 8.230 -0.041 0.061 0.432 31 R N -1.390 119.045 120.500 -0.108 0.000 2.073 31 R HA -0.446 4.035 4.340 0.236 0.000 0.234 31 R C 2.238 178.613 176.300 0.124 0.000 1.134 31 R CA 3.710 59.829 56.100 0.031 0.000 0.952 31 R CB -0.139 30.003 30.300 -0.265 0.000 0.850 31 R HN 0.683 8.704 8.270 -0.219 0.117 0.433 32 S N -2.191 113.485 115.700 -0.039 0.000 2.419 32 S HA -0.295 4.203 4.470 0.047 0.000 0.235 32 S C 1.307 175.841 174.600 -0.110 0.000 1.019 32 S CA 2.593 60.773 58.200 -0.033 0.000 0.982 32 S CB -0.215 62.939 63.200 -0.076 0.000 0.789 32 S HN 0.159 8.271 8.310 -0.139 0.115 0.490 33 K N -1.022 119.282 120.400 -0.160 0.000 2.062 33 K HA -0.145 4.068 4.320 -0.178 0.000 0.205 33 K C 1.595 177.953 176.600 -0.404 0.000 1.051 33 K CA 2.572 58.722 56.287 -0.229 0.000 0.941 33 K CB 0.327 32.712 32.500 -0.190 0.000 0.719 33 K HN -0.669 7.355 8.250 -0.134 0.145 0.440 34 I N -1.209 119.026 120.570 -0.559 0.000 2.439 34 I HA -0.403 3.244 4.170 -0.871 0.000 0.251 34 I C 1.006 176.453 176.117 -1.117 0.000 1.139 34 I CA 3.068 63.844 61.300 -0.872 0.000 1.438 34 I CB 0.205 37.692 38.000 -0.854 0.000 1.085 34 I HN -0.694 7.179 8.210 -0.420 0.085 0.427 35 A N 0.516 122.675 122.820 -1.101 0.000 1.859 35 A HA -0.070 3.217 4.320 -1.721 0.000 0.217 35 A C -1.143 176.073 177.584 -0.614 0.000 1.198 35 A CA 4.335 55.765 52.037 -1.012 0.000 0.629 35 A CB -2.498 16.372 19.000 -0.217 0.000 0.830 35 A HN -0.168 7.554 8.150 -0.678 0.021 0.446 36 P HA -0.140 4.144 4.420 -0.227 0.000 0.223 36 P C -0.001 177.099 177.300 -0.332 0.000 1.144 36 P CA 1.507 64.436 63.100 -0.286 0.000 0.783 36 P CB -0.559 31.023 31.700 -0.196 0.000 0.771 37 R N -3.613 116.569 120.500 -0.529 0.000 2.075 37 R HA -0.058 4.117 4.340 -0.276 0.000 0.220 37 R C 0.701 176.500 176.300 -0.836 0.000 1.118 37 R CA 0.185 55.910 56.100 -0.626 0.000 0.986 37 R CB 0.234 29.979 30.300 -0.925 0.000 0.884 37 R HN -0.337 7.358 8.270 -0.641 0.190 0.439 38 I N -0.602 119.322 120.570 -1.078 0.000 3.184 38 I HA -0.206 3.374 4.170 -0.984 0.000 0.216 38 I C -0.198 175.611 176.117 -0.513 0.000 1.293 38 I CA -0.314 60.392 61.300 -0.990 0.000 0.817 38 I CB 0.314 37.521 38.000 -1.321 0.000 1.690 38 I HN -0.239 7.291 8.210 -1.134 0.000 0.944 39 D N -1.131 119.030 120.400 -0.398 0.000 2.538 39 D HA 0.269 4.820 4.640 -0.149 0.000 0.231 39 D C -0.894 175.341 176.300 -0.108 0.000 1.229 39 D CA 0.216 54.119 54.000 -0.162 0.000 0.828 39 D CB 1.012 41.793 40.800 -0.031 0.000 1.035 39 D HN 0.120 8.152 8.370 -0.563 0.000 0.495 40 T N -1.769 112.684 114.554 -0.168 0.000 2.868 40 T HA 0.239 4.597 4.350 0.012 0.000 0.306 40 T C -1.924 172.819 174.700 0.071 0.000 1.224 40 T CA -2.280 59.814 62.100 -0.010 0.000 1.012 40 T CB 1.974 70.899 68.868 0.096 0.000 1.221 40 T HN -0.710 7.249 8.240 -0.343 0.076 0.499 41 D N -0.287 120.202 120.400 0.148 0.000 2.398 41 D HA 0.023 4.883 4.640 0.367 0.000 0.210 41 D C -1.195 175.207 176.300 0.169 0.000 1.094 41 D CA -0.104 54.029 54.000 0.221 0.000 0.839 41 D CB 0.414 41.266 40.800 0.086 0.000 0.963 41 D HN 0.101 8.533 8.370 0.102 0.000 0.506 42 N N 0.037 118.845 118.700 0.180 0.000 2.776 42 N HA 0.177 4.838 4.740 -0.131 0.000 0.245 42 N C -2.262 173.337 175.510 0.148 0.000 1.121 42 N CA -0.655 52.417 53.050 0.037 0.000 0.852 42 N CB -0.064 38.449 38.487 0.043 0.000 1.142 42 N HN -0.417 8.018 8.380 0.226 0.081 0.514 43 F N -4.574 115.401 119.950 0.042 0.000 2.613 43 F HA 0.869 5.681 4.527 0.178 -0.178 0.310 43 F C -1.747 174.116 175.800 0.104 0.000 1.085 43 F CA -2.127 55.931 58.000 0.097 0.000 0.945 43 F CB 3.236 42.237 39.000 0.002 0.000 1.298 43 F HN -0.474 7.346 8.300 -0.798 0.000 0.455 44 K N -0.855 119.701 120.400 0.259 0.000 2.238 44 K HA 0.383 4.734 4.320 0.052 0.000 0.239 44 K C -2.573 174.228 176.600 0.335 0.000 0.987 44 K CA -2.234 54.165 56.287 0.187 0.000 0.857 44 K CB 3.068 35.652 32.500 0.140 0.000 1.154 44 K HN 1.060 9.429 8.250 0.391 0.116 0.439 45 L N -1.070 120.322 121.223 0.283 0.000 2.354 45 L HA 0.486 5.184 4.340 0.367 -0.138 0.269 45 L C -0.822 176.195 176.870 0.246 0.000 1.005 45 L CA -1.800 53.231 54.840 0.318 0.000 0.819 45 L CB 2.087 44.348 42.059 0.336 0.000 1.311 45 L HN 0.461 8.825 8.230 0.222 0.000 0.423 46 Q N -2.216 117.731 119.800 0.246 0.000 2.353 46 Q HA 0.591 5.235 4.340 0.143 -0.218 0.275 46 Q C -0.449 175.639 176.000 0.146 0.000 1.029 46 Q CA -1.658 54.243 55.803 0.164 0.000 0.848 46 Q CB 3.631 32.439 28.738 0.117 0.000 1.390 46 Q HN 0.416 8.776 8.270 0.301 0.091 0.401 47 T N -0.118 114.499 114.554 0.105 0.000 2.793 47 T HA -0.052 4.545 4.350 0.084 -0.197 0.289 47 T C -0.024 174.697 174.700 0.035 0.000 0.956 47 T CA 0.868 63.012 62.100 0.074 0.000 1.177 47 T CB 0.347 69.253 68.868 0.063 0.000 0.897 47 T HN 0.932 9.135 8.240 0.096 0.095 0.533 48 K N 6.828 127.224 120.400 -0.007 0.000 2.227 48 K HA 0.322 4.602 4.320 -0.067 0.000 0.280 48 K C -1.728 174.838 176.600 -0.056 0.000 1.041 48 K CA -0.641 55.594 56.287 -0.087 0.000 0.905 48 K CB 1.374 33.710 32.500 -0.273 0.000 1.068 48 K HN 0.632 8.811 8.250 0.002 0.072 0.470 49 L N -0.248 120.968 121.223 -0.013 0.000 2.194 49 L HA 0.480 4.868 4.340 0.080 0.000 0.248 49 L C 0.190 177.136 176.870 0.125 0.000 1.071 49 L CA -1.752 53.153 54.840 0.108 0.000 0.901 49 L CB 0.708 42.911 42.059 0.241 0.000 1.497 49 L HN -0.305 7.899 8.230 -0.042 0.000 0.442 50 F N -3.452 116.473 119.950 -0.041 0.000 2.167 50 F HA -0.356 4.152 4.527 -0.032 0.000 0.301 50 F C -0.253 175.527 175.800 -0.034 0.000 1.066 50 F CA 1.843 59.823 58.000 -0.032 0.000 1.285 50 F CB -0.939 38.048 39.000 -0.021 0.000 1.032 50 F HN -0.086 8.549 8.300 0.557 0.000 0.495 51 D N 0.705 120.540 120.400 -0.942 0.000 2.149 51 D HA -0.054 4.127 4.640 -0.765 0.000 0.206 51 D C 0.768 176.861 176.300 -0.345 0.000 0.967 51 D CA 1.363 54.884 54.000 -0.798 0.000 0.848 51 D CB 0.389 40.674 40.800 -0.859 0.000 0.998 51 D HN -0.190 7.680 8.370 -0.776 0.034 0.474 52 G N -3.286 105.372 108.800 -0.237 0.000 2.159 52 G HA2 -0.270 3.619 3.960 -0.154 0.000 0.227 52 G HA3 -0.270 3.597 3.960 -0.154 0.000 0.227 52 G C -1.215 173.611 174.900 -0.122 0.000 0.986 52 G CA 0.021 45.025 45.100 -0.160 0.000 0.651 52 G HN 0.099 8.195 8.290 -0.220 0.062 0.523 53 S N 0.978 116.601 115.700 -0.128 0.000 2.272 53 S HA 0.241 4.666 4.470 -0.074 0.000 0.207 53 S C 0.071 174.642 174.600 -0.047 0.000 1.336 53 S CA -1.151 56.996 58.200 -0.089 0.000 1.259 53 S CB 0.652 63.788 63.200 -0.106 0.000 1.130 53 S HN -0.503 7.650 8.310 -0.171 0.054 0.444 54 G N 2.026 110.815 108.800 -0.017 0.000 2.580 54 G HA2 0.163 4.141 3.960 0.030 0.000 0.225 54 G HA3 0.163 4.385 3.960 0.032 -0.242 0.225 54 G C -0.980 173.933 174.900 0.022 0.000 1.521 54 G CA -0.342 44.769 45.100 0.019 0.000 1.068 54 G HN -0.670 7.606 8.290 -0.023 0.000 0.564 55 E N -0.392 119.830 120.200 0.036 0.000 2.277 55 E HA 0.137 4.500 4.350 0.021 0.000 0.274 55 E C -1.208 175.421 176.600 0.048 0.000 1.022 55 E CA -0.799 55.620 56.400 0.033 0.000 0.853 55 E CB 2.081 31.800 29.700 0.031 0.000 1.086 55 E HN -0.078 8.308 8.360 0.043 0.000 0.397 56 E N 3.248 123.471 120.200 0.038 0.000 2.152 56 E HA 0.138 4.677 4.350 0.089 -0.135 0.285 56 E C -0.245 176.388 176.600 0.055 0.000 1.043 56 E CA -1.800 54.634 56.400 0.057 0.000 0.839 56 E CB 0.568 30.289 29.700 0.035 0.000 1.069 56 E HN 0.323 8.695 8.360 0.020 0.000 0.399 57 I N 5.147 125.784 120.570 0.111 0.000 2.460 57 I HA -0.098 4.121 4.170 0.082 0.000 0.297 57 I C -0.868 175.317 176.117 0.114 0.000 1.139 57 I CA -0.450 60.928 61.300 0.130 0.000 1.340 57 I CB -2.305 35.823 38.000 0.213 0.000 1.444 57 I HN 0.456 8.641 8.210 0.146 0.113 0.557 58 K N 4.156 124.489 120.400 -0.111 0.000 2.435 58 K HA 0.139 4.044 4.320 -0.692 0.000 0.199 58 K C -0.648 175.365 176.600 -0.978 0.000 1.153 58 K CA 0.165 56.099 56.287 -0.588 0.000 0.974 58 K CB 1.421 33.683 32.500 -0.397 0.000 0.997 58 K HN -0.192 8.004 8.250 -0.090 0.000 0.547 59 T N -1.586 112.770 114.554 -0.330 0.000 2.912 59 T HA 0.166 4.364 4.350 -0.254 0.000 0.288 59 T C -0.133 174.595 174.700 0.046 0.000 1.030 59 T CA -1.959 60.040 62.100 -0.167 0.000 1.020 59 T CB 3.354 72.158 68.868 -0.107 0.000 1.056 59 T HN -0.667 7.473 8.240 -0.166 0.000 0.480 60 D N 3.402 123.861 120.400 0.100 0.000 2.149 60 D HA -0.309 4.517 4.640 0.178 -0.079 0.198 60 D C 1.684 178.033 176.300 0.081 0.000 0.990 60 D CA 3.574 57.649 54.000 0.124 0.000 0.839 60 D CB -0.634 40.227 40.800 0.102 0.000 0.948 60 D HN 0.482 8.898 8.370 0.077 0.000 0.460 61 S N -0.824 114.906 115.700 0.049 0.000 2.469 61 S HA -0.278 4.216 4.470 0.039 0.000 0.238 61 S C 1.878 176.505 174.600 0.045 0.000 0.998 61 S CA 2.907 61.130 58.200 0.038 0.000 0.957 61 S CB -0.255 62.958 63.200 0.021 0.000 0.764 61 S HN -0.418 7.902 8.310 0.035 0.012 0.514 62 Q N 0.582 120.416 119.800 0.056 0.000 2.252 62 Q HA -0.063 4.309 4.340 0.052 0.000 0.195 62 Q C 1.993 178.048 176.000 0.093 0.000 0.974 62 Q CA 2.052 57.894 55.803 0.064 0.000 0.846 62 Q CB 0.535 29.309 28.738 0.059 0.000 0.943 62 Q HN -0.584 7.562 8.270 0.057 0.158 0.516 63 V N -0.157 119.835 119.914 0.129 0.000 2.277 63 V HA -0.617 3.612 4.120 0.180 0.000 0.253 63 V C 1.670 177.839 176.094 0.126 0.000 1.067 63 V CA 4.190 66.588 62.300 0.162 0.000 1.047 63 V CB -0.386 31.559 31.823 0.204 0.000 0.649 63 V HN -0.641 7.630 8.190 0.135 0.000 0.447 64 S N -0.202 115.559 115.700 0.102 0.000 2.365 64 S HA -0.456 4.061 4.470 0.078 0.000 0.221 64 S C 1.846 176.485 174.600 0.065 0.000 1.037 64 S CA 4.016 62.262 58.200 0.077 0.000 1.060 64 S CB -0.202 63.036 63.200 0.062 0.000 0.974 64 S HN -0.127 8.248 8.310 0.106 -0.002 0.427 65 N N 1.099 119.834 118.700 0.057 0.000 2.247 65 N HA -0.314 4.449 4.740 0.037 0.000 0.189 65 N C 2.227 177.765 175.510 0.047 0.000 1.009 65 N CA 2.985 56.062 53.050 0.045 0.000 0.872 65 N CB 0.040 38.552 38.487 0.041 0.000 0.980 65 N HN -0.653 7.762 8.380 0.058 0.000 0.436 66 I N -0.979 119.629 120.570 0.064 0.000 2.439 66 I HA -0.393 3.803 4.170 0.044 0.000 0.251 66 I C 1.663 177.808 176.117 0.048 0.000 1.139 66 I CA 3.831 65.167 61.300 0.060 0.000 1.438 66 I CB 0.204 38.259 38.000 0.092 0.000 1.085 66 I HN 0.306 8.398 8.210 0.078 0.165 0.427 67 I N -1.839 118.768 120.570 0.062 0.000 2.500 67 I HA -0.469 3.730 4.170 0.049 0.000 0.252 67 I C 0.857 176.994 176.117 0.034 0.000 1.142 67 I CA 3.083 64.415 61.300 0.053 0.000 1.451 67 I CB -0.050 37.990 38.000 0.066 0.000 1.093 67 I HN 0.066 8.161 8.210 0.073 0.159 0.430 68 Q N -0.775 119.045 119.800 0.032 0.000 2.036 68 Q HA -0.191 4.161 4.340 0.020 0.000 0.195 68 Q C 2.257 178.267 176.000 0.018 0.000 0.971 68 Q CA 1.827 57.644 55.803 0.023 0.000 0.826 68 Q CB 0.420 29.172 28.738 0.024 0.000 0.896 68 Q HN -0.291 7.880 8.270 0.039 0.123 0.449 69 A N -2.134 120.698 122.820 0.020 0.000 2.125 69 A HA -0.115 4.212 4.320 0.012 0.000 0.219 69 A C -0.460 177.130 177.584 0.010 0.000 1.156 69 A CA 1.029 53.075 52.037 0.015 0.000 0.671 69 A CB 0.115 19.126 19.000 0.019 0.000 0.794 69 A HN 0.375 8.411 8.150 0.025 0.129 0.459 70 K N -6.243 114.163 120.400 0.010 0.000 3.167 70 K HA -0.399 3.971 4.320 -0.005 -0.053 0.272 70 K C -1.384 175.211 176.600 -0.008 0.000 1.137 70 K CA 0.303 56.590 56.287 -0.001 0.000 0.800 70 K CB -3.545 28.955 32.500 -0.001 0.000 1.253 70 K HN -0.447 7.759 8.250 0.016 0.054 0.497 71 L N -2.443 118.780 121.223 -0.001 0.000 2.416 71 L HA -0.159 4.183 4.340 0.005 0.000 0.272 71 L C -0.016 176.839 176.870 -0.024 0.000 1.161 71 L CA 0.276 55.117 54.840 0.002 0.000 0.845 71 L CB 0.126 42.199 42.059 0.024 0.000 1.119 71 L HN -0.340 7.778 8.230 0.010 0.118 0.464 72 K N 0.932 121.322 120.400 -0.017 0.000 2.295 72 K HA -0.093 4.189 4.320 -0.062 0.000 0.270 72 K C -0.851 175.743 176.600 -0.010 0.000 1.011 72 K CA -0.582 55.689 56.287 -0.026 0.000 0.953 72 K CB 0.696 33.189 32.500 -0.011 0.000 0.956 72 K HN 0.217 8.465 8.250 -0.003 0.000 0.477 73 I N 2.011 122.592 120.570 0.017 0.000 2.892 73 I HA 0.492 4.993 4.170 0.133 -0.251 0.306 73 I C -0.480 175.820 176.117 0.306 0.000 1.078 73 I CA -1.423 59.977 61.300 0.165 0.000 1.032 73 I CB 4.640 42.837 38.000 0.328 0.000 1.229 73 I HN -0.159 8.039 8.210 -0.020 0.000 0.435 74 S N 3.139 119.025 115.700 0.310 0.000 2.756 74 S HA 0.377 5.348 4.470 0.509 -0.195 0.303 74 S C -1.728 173.144 174.600 0.455 0.000 1.135 74 S CA -0.723 57.706 58.200 0.382 0.000 1.066 74 S CB 1.747 65.087 63.200 0.233 0.000 1.008 74 S HN 0.868 9.207 8.310 0.268 0.132 0.482 75 V N 5.808 126.012 119.914 0.484 0.000 2.539 75 V HA 0.773 5.430 4.120 0.461 -0.260 0.292 75 V C -1.935 174.427 176.094 0.447 0.000 1.045 75 V CA -2.658 59.926 62.300 0.473 0.000 0.945 75 V CB 2.412 34.450 31.823 0.359 0.000 0.993 75 V HN 0.926 9.377 8.190 0.511 0.046 0.464 76 H N 6.337 125.659 119.070 0.420 0.000 3.008 76 H HA 0.218 4.743 4.556 -0.051 0.000 0.354 76 H C -2.188 173.367 175.328 0.379 0.000 1.252 76 H CA -1.152 55.035 56.048 0.232 0.000 1.117 76 H CB 4.865 34.671 29.762 0.074 0.000 1.857 76 H HN 0.879 9.383 8.280 0.548 0.105 0.547 77 D N -0.605 120.011 120.400 0.360 0.000 2.368 77 D HA 0.195 5.256 4.640 0.442 -0.156 0.240 77 D C -0.139 176.292 176.300 0.219 0.000 1.169 77 D CA 1.797 55.998 54.000 0.335 0.000 0.906 77 D CB 1.077 42.018 40.800 0.234 0.000 1.187 77 D HN 0.222 8.659 8.370 0.111 0.000 0.435 78 I N 0.000 120.666 120.570 0.161 0.000 2.984 78 I HA 0.000 4.224 4.170 0.090 0.000 0.288 78 I CA 0.000 61.355 61.300 0.092 0.000 1.566 78 I CB 0.000 38.032 38.000 0.053 0.000 1.214 78 I HN 0.000 8.311 8.210 0.168 0.000 0.494