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 2kp7_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPLPVCPNPL FVRWLTEWRD EAASRGRHTR FVFQKALRSL QRYPLPLRSG DATA SEQUENCE KEAKILQHFG DRLCRMLDEK LKQHLASGGD 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 11 R HA 0.000 4.321 4.340 -0.032 0.000 0.208 11 R C 0.000 176.276 176.300 -0.040 0.000 0.893 11 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 11 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 12 P HA 0.060 4.455 4.420 -0.041 0.000 0.237 12 P C -0.986 176.293 177.300 -0.035 0.000 1.178 12 P CA 0.610 63.689 63.100 -0.036 0.000 0.766 12 P CB 0.468 32.151 31.700 -0.029 0.000 0.876 13 L N 1.119 122.322 121.223 -0.033 0.000 2.433 13 L HA 0.071 4.393 4.340 -0.030 0.000 0.275 13 L C -0.853 175.994 176.870 -0.038 0.000 1.128 13 L CA -1.681 53.140 54.840 -0.032 0.000 0.875 13 L CB -0.892 41.150 42.059 -0.027 0.000 1.171 13 L HN -0.537 7.607 8.230 -0.032 0.067 0.463 14 P HA 0.059 4.446 4.420 -0.054 0.000 0.255 14 P C -1.472 175.803 177.300 -0.043 0.000 1.427 14 P CA -0.782 62.291 63.100 -0.047 0.000 0.863 14 P CB -0.274 31.398 31.700 -0.046 0.000 1.444 15 V N 1.089 120.981 119.914 -0.037 0.000 2.485 15 V HA -0.139 3.962 4.120 -0.032 0.000 0.287 15 V C 0.187 176.260 176.094 -0.034 0.000 1.022 15 V CA 0.578 62.859 62.300 -0.032 0.000 1.067 15 V CB -0.180 31.627 31.823 -0.026 0.000 0.967 15 V HN -0.325 7.722 8.190 -0.035 0.122 0.479 16 C N 4.680 123.960 119.300 -0.035 0.000 1.781 16 C HA -0.088 4.350 4.460 -0.037 0.000 0.252 16 C C -1.728 173.234 174.990 -0.047 0.000 0.701 16 C CA -1.362 57.634 59.018 -0.037 0.000 3.125 16 C CB -0.488 27.235 27.740 -0.027 0.000 1.781 16 C HN 0.115 8.325 8.230 -0.034 0.000 0.294 17 P HA -0.079 4.295 4.420 -0.076 0.000 0.257 17 P C -1.822 175.436 177.300 -0.071 0.000 1.269 17 P CA 0.503 63.562 63.100 -0.069 0.000 1.122 17 P CB -0.573 31.085 31.700 -0.070 0.000 1.285 18 N N 4.213 122.866 118.700 -0.078 0.000 2.408 18 N HA 0.048 4.762 4.740 -0.043 0.000 0.257 18 N C -1.040 174.392 175.510 -0.130 0.000 1.064 18 N CA -2.185 50.820 53.050 -0.075 0.000 0.952 18 N CB -0.259 38.187 38.487 -0.067 0.000 1.093 18 N HN -0.515 7.815 8.380 -0.082 0.000 0.490 19 P HA -0.141 4.078 4.420 -0.336 0.000 0.269 19 P C 0.820 177.919 177.300 -0.335 0.000 1.205 19 P CA -0.175 62.762 63.100 -0.272 0.000 0.780 19 P CB 0.797 32.361 31.700 -0.227 0.000 0.858 20 L N 1.320 122.226 121.223 -0.527 0.000 2.275 20 L HA -0.208 3.712 4.340 -0.699 0.000 0.215 20 L C 1.470 177.960 176.870 -0.634 0.000 1.119 20 L CA 2.321 56.715 54.840 -0.743 0.000 0.790 20 L CB -0.088 41.413 42.059 -0.931 0.000 0.919 20 L HN 0.511 8.387 8.230 -0.591 0.000 0.443 21 F N -3.254 116.580 119.950 -0.192 0.000 2.216 21 F HA -0.295 4.452 4.527 0.367 0.000 0.300 21 F C 1.801 177.576 175.800 -0.041 0.000 1.085 21 F CA 1.470 59.526 58.000 0.092 0.000 1.326 21 F CB -1.869 37.266 39.000 0.225 0.000 1.027 21 F HN 0.063 8.097 8.300 -0.386 0.034 0.497 22 V N -0.572 119.380 119.914 0.063 0.000 2.261 22 V HA -0.563 3.593 4.120 0.061 0.000 0.246 22 V C 1.449 177.470 176.094 -0.122 0.000 1.047 22 V CA 5.135 67.430 62.300 -0.009 0.000 1.015 22 V CB -0.296 31.506 31.823 -0.035 0.000 0.642 22 V HN -0.435 7.609 8.190 0.003 0.147 0.446 23 R N -1.536 118.817 120.500 -0.244 0.000 2.096 23 R HA -0.299 3.918 4.340 -0.205 0.000 0.235 23 R C 2.377 178.473 176.300 -0.340 0.000 1.127 23 R CA 3.095 59.019 56.100 -0.294 0.000 0.968 23 R CB -0.999 29.077 30.300 -0.373 0.000 0.861 23 R HN -0.649 7.447 8.270 -0.290 0.000 0.440 24 W N -0.648 120.365 121.300 -0.478 0.000 2.379 24 W HA -0.177 3.990 4.660 -1.064 -0.145 0.307 24 W C 2.278 178.049 176.519 -1.247 0.000 1.200 24 W CA 2.326 59.033 57.345 -1.063 0.000 1.297 24 W CB -0.348 28.402 29.460 -1.183 0.000 1.140 24 W HN -0.608 7.323 8.180 -0.416 0.000 0.507 25 L N -2.923 118.038 121.223 -0.436 0.000 2.141 25 L HA -0.414 3.778 4.340 -0.247 0.000 0.209 25 L C 2.425 179.216 176.870 -0.132 0.000 1.094 25 L CA 3.237 57.949 54.840 -0.212 0.000 0.763 25 L CB -0.493 41.558 42.059 -0.013 0.000 0.908 25 L HN 0.180 8.269 8.230 -0.234 0.000 0.437 26 T N 1.272 115.738 114.554 -0.145 0.000 2.770 26 T HA -0.387 3.939 4.350 -0.039 0.000 0.263 26 T C 1.576 176.231 174.700 -0.075 0.000 1.039 26 T CA 5.487 67.536 62.100 -0.085 0.000 1.142 26 T CB -0.034 68.781 68.868 -0.088 0.000 0.868 26 T HN -0.069 7.952 8.240 -0.182 0.110 0.435 27 E N 1.701 121.816 120.200 -0.141 0.000 2.107 27 E HA -0.256 4.082 4.350 -0.020 0.000 0.191 27 E C 2.161 178.787 176.600 0.043 0.000 0.982 27 E CA 2.902 59.263 56.400 -0.065 0.000 0.809 27 E CB -0.776 28.878 29.700 -0.077 0.000 0.756 27 E HN -0.091 8.130 8.360 -0.233 0.000 0.459 28 W N -0.296 120.927 121.300 -0.129 0.000 2.381 28 W HA -0.145 4.439 4.660 -0.126 0.000 0.301 28 W C 2.429 178.917 176.519 -0.052 0.000 1.205 28 W CA 1.488 58.687 57.345 -0.243 0.000 1.285 28 W CB -0.601 28.347 29.460 -0.853 0.000 1.133 28 W HN 0.162 8.181 8.180 -0.268 0.000 0.521 29 R N -0.456 120.170 120.500 0.210 0.000 2.092 29 R HA -0.453 4.124 4.340 0.396 0.000 0.231 29 R C 1.611 177.989 176.300 0.129 0.000 1.119 29 R CA 3.638 59.886 56.100 0.247 0.000 0.970 29 R CB -0.362 30.047 30.300 0.181 0.000 0.864 29 R HN -0.688 7.637 8.270 0.091 0.000 0.440 30 D N -1.196 119.256 120.400 0.086 0.000 2.097 30 D HA -0.247 4.414 4.640 0.035 0.000 0.197 30 D C 2.403 178.746 176.300 0.072 0.000 0.984 30 D CA 3.642 57.675 54.000 0.054 0.000 0.826 30 D CB -0.037 40.782 40.800 0.032 0.000 0.973 30 D HN -0.240 8.176 8.370 0.076 0.000 0.460 31 E N -1.079 119.183 120.200 0.104 0.000 2.085 31 E HA -0.338 4.063 4.350 0.085 0.000 0.194 31 E C 2.337 179.005 176.600 0.114 0.000 0.994 31 E CA 2.608 59.075 56.400 0.110 0.000 0.801 31 E CB -0.427 29.358 29.700 0.142 0.000 0.743 31 E HN -0.136 8.294 8.360 0.116 0.000 0.453 32 A N -1.339 121.573 122.820 0.152 0.000 2.015 32 A HA -0.294 4.116 4.320 0.149 0.000 0.219 32 A C 1.980 179.615 177.584 0.086 0.000 1.163 32 A CA 2.800 54.929 52.037 0.153 0.000 0.646 32 A CB -0.795 18.348 19.000 0.239 0.000 0.806 32 A HN 0.087 8.155 8.150 0.184 0.192 0.448 33 A N -2.527 120.326 122.820 0.054 0.000 1.970 33 A HA -0.198 4.115 4.320 -0.012 0.000 0.216 33 A C 1.095 178.695 177.584 0.026 0.000 1.170 33 A CA 2.256 54.301 52.037 0.013 0.000 0.645 33 A CB -0.517 18.480 19.000 -0.005 0.000 0.816 33 A HN -0.294 7.760 8.150 0.069 0.137 0.447 34 S N -2.650 113.074 115.700 0.041 0.000 2.425 34 S HA -0.118 4.370 4.470 0.030 0.000 0.225 34 S C 1.818 176.446 174.600 0.046 0.000 1.024 34 S CA 1.826 60.049 58.200 0.039 0.000 0.951 34 S CB 0.423 63.648 63.200 0.040 0.000 0.796 34 S HN -0.580 7.661 8.310 0.052 0.100 0.498 35 R N -1.747 118.790 120.500 0.061 0.000 2.189 35 R HA 0.080 4.452 4.340 0.054 0.000 0.203 35 R C 0.231 176.576 176.300 0.075 0.000 1.012 35 R CA 0.365 56.504 56.100 0.064 0.000 1.015 35 R CB 0.945 31.288 30.300 0.072 0.000 0.938 35 R HN -0.135 8.176 8.270 0.069 0.000 0.472 36 G N -0.740 108.112 108.800 0.085 0.000 2.165 36 G HA2 -0.400 3.614 3.960 0.091 0.000 0.226 36 G HA3 -0.400 3.623 3.960 0.105 0.000 0.226 36 G C -0.578 174.432 174.900 0.185 0.000 1.035 36 G CA -0.235 44.932 45.100 0.111 0.000 0.744 36 G HN -0.275 8.062 8.290 0.077 0.000 0.501 37 R N -0.877 119.725 120.500 0.171 0.000 2.389 37 R HA 0.025 4.484 4.340 0.198 0.000 0.295 37 R C 1.277 177.747 176.300 0.284 0.000 1.075 37 R CA -0.968 55.253 56.100 0.203 0.000 1.005 37 R CB 0.250 30.645 30.300 0.158 0.000 0.987 37 R HN -0.576 7.776 8.270 0.136 0.000 0.452 38 H N 4.720 123.845 119.070 0.091 0.000 2.546 38 H HA -0.077 4.664 4.556 0.309 0.000 0.277 38 H C 1.530 176.939 175.328 0.136 0.000 1.004 38 H CA 2.343 58.482 56.048 0.151 0.000 1.231 38 H CB 0.118 29.900 29.762 0.033 0.000 1.382 38 H HN 0.546 9.035 8.280 0.348 0.000 0.580 39 T N -3.551 111.051 114.554 0.080 0.000 3.113 39 T HA -0.192 4.001 4.350 -0.261 0.000 0.263 39 T C 0.983 175.467 174.700 -0.359 0.000 1.143 39 T CA 1.070 63.002 62.100 -0.280 0.000 1.090 39 T CB -0.464 68.099 68.868 -0.508 0.000 0.922 39 T HN 0.025 8.271 8.240 0.098 0.052 0.521 40 R N 2.075 122.584 120.500 0.015 0.000 2.117 40 R HA -0.367 4.123 4.340 0.250 0.000 0.243 40 R C 1.548 177.791 176.300 -0.095 0.000 1.143 40 R CA 3.625 59.737 56.100 0.021 0.000 0.968 40 R CB -0.170 30.051 30.300 -0.132 0.000 0.863 40 R HN -0.655 7.616 8.270 0.114 0.067 0.444 41 F N -2.831 117.081 119.950 -0.064 0.000 2.163 41 F HA -0.201 4.309 4.527 -0.028 0.000 0.297 41 F C 1.937 177.686 175.800 -0.085 0.000 1.094 41 F CA 3.867 61.831 58.000 -0.061 0.000 1.290 41 F CB -0.333 38.626 39.000 -0.069 0.000 1.017 41 F HN -0.788 7.682 8.300 0.331 0.029 0.483 42 V N 0.680 120.594 119.914 0.000 0.000 2.548 42 V HA -0.439 3.674 4.120 -0.012 0.000 0.249 42 V C 1.250 177.319 176.094 -0.042 0.000 1.055 42 V CA 3.157 65.406 62.300 -0.086 0.000 1.065 42 V CB -0.016 31.692 31.823 -0.190 0.000 0.681 42 V HN -0.782 7.380 8.190 -0.046 0.000 0.462 43 F N -1.573 118.407 119.950 0.050 0.000 2.234 43 F HA -0.247 4.305 4.527 0.042 0.000 0.299 43 F C 2.262 178.045 175.800 -0.029 0.000 1.087 43 F CA 2.192 60.220 58.000 0.047 0.000 1.340 43 F CB -1.414 37.673 39.000 0.144 0.000 1.031 43 F HN -0.146 7.998 8.300 -0.259 0.000 0.500 44 Q N 0.859 120.730 119.800 0.119 0.000 1.990 44 Q HA -0.349 4.008 4.340 0.029 0.000 0.200 44 Q C 1.661 177.644 176.000 -0.028 0.000 0.980 44 Q CA 3.208 59.026 55.803 0.024 0.000 0.832 44 Q CB -0.500 28.224 28.738 -0.023 0.000 0.897 44 Q HN -0.338 7.876 8.270 0.104 0.118 0.427 45 K N -1.559 118.821 120.400 -0.033 0.000 2.209 45 K HA -0.276 3.989 4.320 -0.091 0.000 0.204 45 K C 2.297 178.807 176.600 -0.150 0.000 1.048 45 K CA 2.707 58.949 56.287 -0.076 0.000 0.940 45 K CB -0.467 32.016 32.500 -0.029 0.000 0.729 45 K HN -0.356 7.895 8.250 0.001 0.000 0.451 46 A N 0.369 123.028 122.820 -0.267 0.000 1.873 46 A HA -0.233 3.421 4.320 -1.111 0.000 0.215 46 A C 1.608 178.810 177.584 -0.636 0.000 1.186 46 A CA 2.799 54.338 52.037 -0.830 0.000 0.616 46 A CB -0.440 18.063 19.000 -0.828 0.000 0.823 46 A HN -0.522 7.515 8.150 -0.157 0.018 0.442 47 L N -1.451 119.626 121.223 -0.244 0.000 2.046 47 L HA -0.294 4.024 4.340 -0.038 0.000 0.208 47 L C 2.110 178.973 176.870 -0.012 0.000 1.077 47 L CA 2.783 57.580 54.840 -0.072 0.000 0.747 47 L CB -0.288 41.762 42.059 -0.015 0.000 0.896 47 L HN -0.481 7.581 8.230 -0.162 0.071 0.432 48 R N -2.397 118.083 120.500 -0.034 0.000 2.092 48 R HA -0.275 4.071 4.340 0.010 0.000 0.231 48 R C 2.716 179.040 176.300 0.040 0.000 1.119 48 R CA 2.032 58.127 56.100 -0.008 0.000 0.970 48 R CB -1.286 28.986 30.300 -0.046 0.000 0.864 48 R HN 0.397 8.626 8.270 -0.068 0.000 0.440 49 S N -0.054 115.678 115.700 0.053 0.000 2.370 49 S HA -0.219 4.366 4.470 0.192 0.000 0.226 49 S C 2.181 176.992 174.600 0.351 0.000 1.033 49 S CA 3.117 61.458 58.200 0.235 0.000 1.011 49 S CB -0.445 63.013 63.200 0.429 0.000 0.852 49 S HN -0.620 7.672 8.310 -0.030 0.000 0.457 50 L N 0.679 122.126 121.223 0.374 0.000 2.093 50 L HA -0.310 4.352 4.340 0.537 0.000 0.208 50 L C 1.244 178.276 176.870 0.271 0.000 1.085 50 L CA 2.417 57.516 54.840 0.431 0.000 0.755 50 L CB -0.139 42.203 42.059 0.472 0.000 0.904 50 L HN -0.453 7.841 8.230 0.249 0.086 0.435 51 Q N -4.732 115.173 119.800 0.174 0.000 2.224 51 Q HA -0.256 4.141 4.340 0.096 0.000 0.203 51 Q C 1.582 177.650 176.000 0.114 0.000 0.970 51 Q CA 2.285 58.154 55.803 0.110 0.000 0.865 51 Q CB 0.463 29.239 28.738 0.064 0.000 0.922 51 Q HN -0.413 7.949 8.270 0.152 0.000 0.445 52 R N -5.311 115.280 120.500 0.151 0.000 2.280 52 R HA -0.000 4.403 4.340 0.106 0.000 0.195 52 R C 0.021 176.454 176.300 0.223 0.000 0.935 52 R CA 0.275 56.465 56.100 0.150 0.000 1.033 52 R CB 0.714 31.093 30.300 0.131 0.000 0.964 52 R HN -0.705 7.551 8.270 0.172 0.117 0.489 53 Y N 3.532 123.896 120.300 0.107 0.000 2.383 53 Y HA 0.181 4.782 4.550 0.085 0.000 0.344 53 Y C -1.849 174.091 175.900 0.067 0.000 0.986 53 Y CA -3.944 54.214 58.100 0.097 0.000 1.175 53 Y CB 0.771 39.311 38.460 0.132 0.000 1.152 53 Y HN -0.622 7.698 8.280 0.344 0.167 0.511 54 P HA 0.022 4.384 4.420 -0.097 0.000 0.255 54 P C -1.751 175.375 177.300 -0.289 0.000 1.427 54 P CA 0.149 63.130 63.100 -0.198 0.000 0.863 54 P CB 0.189 31.803 31.700 -0.144 0.000 1.444 55 L N 1.665 122.610 121.223 -0.462 0.000 2.305 55 L HA 0.451 4.649 4.340 -0.237 0.000 0.284 55 L C -2.378 174.431 176.870 -0.102 0.000 1.013 55 L CA -3.216 51.422 54.840 -0.337 0.000 0.819 55 L CB 2.421 44.149 42.059 -0.552 0.000 1.227 55 L HN -0.576 7.176 8.230 -0.602 0.116 0.417 56 P HA 0.080 4.490 4.420 -0.016 0.000 0.273 56 P C -1.303 175.984 177.300 -0.022 0.000 1.319 56 P CA -0.811 62.265 63.100 -0.041 0.000 0.885 56 P CB -0.722 30.932 31.700 -0.076 0.000 1.015 57 L N 5.378 126.634 121.223 0.055 0.000 2.597 57 L HA -0.201 4.213 4.340 0.123 0.000 0.271 57 L C -0.193 176.614 176.870 -0.105 0.000 1.157 57 L CA 0.190 55.101 54.840 0.118 0.000 0.928 57 L CB -1.057 41.205 42.059 0.340 0.000 1.216 57 L HN -0.173 8.124 8.230 0.110 0.000 0.481 58 R N 3.560 124.025 120.500 -0.058 0.000 2.206 58 R HA -0.005 4.100 4.340 -0.393 0.000 0.198 58 R C -0.088 176.244 176.300 0.053 0.000 0.986 58 R CA 0.778 56.783 56.100 -0.158 0.000 1.029 58 R CB 1.104 31.361 30.300 -0.070 0.000 0.966 58 R HN -0.243 8.248 8.270 0.028 -0.204 0.487 59 S N -4.245 111.611 115.700 0.260 0.000 2.599 59 S HA 0.186 4.904 4.470 0.413 0.000 0.294 59 S C 0.488 175.302 174.600 0.356 0.000 1.094 59 S CA -1.872 56.528 58.200 0.334 0.000 0.931 59 S CB 2.435 65.733 63.200 0.163 0.000 1.093 59 S HN -0.780 7.816 8.310 0.210 -0.161 0.488 60 G N 1.553 110.475 108.800 0.202 0.000 2.471 60 G HA2 -0.173 3.750 3.960 -0.061 0.000 0.219 60 G HA3 -0.173 3.915 3.960 -0.002 -0.130 0.219 60 G C 0.503 175.413 174.900 0.017 0.000 1.125 60 G CA 1.645 46.762 45.100 0.028 0.000 0.775 60 G HN 0.447 9.164 8.290 0.218 -0.296 0.548 61 K N 0.999 121.429 120.400 0.050 0.000 2.057 61 K HA -0.315 4.012 4.320 0.011 0.000 0.207 61 K C 1.773 178.381 176.600 0.012 0.000 1.049 61 K CA 3.243 59.546 56.287 0.027 0.000 0.931 61 K CB -0.177 32.347 32.500 0.041 0.000 0.714 61 K HN -0.538 7.733 8.250 0.082 0.028 0.440 62 E N -2.964 117.260 120.200 0.041 0.000 2.216 62 E HA -0.193 4.175 4.350 0.031 0.000 0.192 62 E C 1.130 177.695 176.600 -0.059 0.000 0.988 62 E CA 1.912 58.334 56.400 0.036 0.000 0.834 62 E CB -0.226 29.531 29.700 0.095 0.000 0.772 62 E HN -0.692 7.617 8.360 0.082 0.100 0.479 63 A N -2.019 120.724 122.820 -0.129 0.000 2.123 63 A HA 0.029 3.938 4.320 -0.685 0.000 0.214 63 A C 1.472 178.846 177.584 -0.351 0.000 1.152 63 A CA 1.590 53.360 52.037 -0.446 0.000 0.728 63 A CB -0.032 18.694 19.000 -0.457 0.000 0.814 63 A HN -0.444 7.556 8.150 -0.034 0.129 0.464 64 K N -0.722 119.583 120.400 -0.158 0.000 2.097 64 K HA -0.254 4.025 4.320 -0.068 0.000 0.205 64 K C 1.612 178.151 176.600 -0.103 0.000 1.050 64 K CA 2.060 58.292 56.287 -0.091 0.000 0.938 64 K CB -0.550 31.924 32.500 -0.044 0.000 0.718 64 K HN -0.452 7.564 8.250 -0.110 0.169 0.442 65 I N -7.313 113.182 120.570 -0.125 0.000 2.454 65 I HA -0.226 3.891 4.170 -0.088 0.000 0.254 65 I C 0.270 176.274 176.117 -0.188 0.000 1.156 65 I CA 1.436 62.661 61.300 -0.125 0.000 1.433 65 I CB 0.009 37.951 38.000 -0.097 0.000 1.082 65 I HN -0.629 7.508 8.210 -0.122 0.000 0.432 66 L N 0.659 121.725 121.223 -0.261 0.000 2.312 66 L HA 0.117 4.277 4.340 -0.301 0.000 0.287 66 L C 0.259 177.083 176.870 -0.075 0.000 1.091 66 L CA -1.156 53.534 54.840 -0.250 0.000 0.846 66 L CB -1.024 40.820 42.059 -0.358 0.000 1.219 66 L HN -0.840 7.064 8.230 -0.298 0.147 0.439 67 Q N 3.335 123.052 119.800 -0.138 0.000 2.364 67 Q HA -0.290 4.046 4.340 -0.007 0.000 0.207 67 Q C 0.662 176.698 176.000 0.059 0.000 0.970 67 Q CA 2.087 57.857 55.803 -0.056 0.000 0.888 67 Q CB 0.084 28.759 28.738 -0.106 0.000 0.951 67 Q HN 0.477 8.599 8.270 -0.246 0.000 0.469 68 H N -2.739 116.416 119.070 0.142 0.000 2.387 68 H HA -0.262 4.340 4.556 0.076 0.000 0.299 68 H C 0.410 175.827 175.328 0.148 0.000 1.090 68 H CA 1.100 57.228 56.048 0.134 0.000 1.332 68 H CB 0.026 29.868 29.762 0.133 0.000 1.386 68 H HN 0.063 8.206 8.280 -0.160 0.041 0.516 69 F N -3.624 116.400 119.950 0.123 0.000 2.022 69 F HA -0.211 4.390 4.527 0.124 0.000 0.293 69 F C 1.240 177.075 175.800 0.059 0.000 1.142 69 F CA 1.811 59.866 58.000 0.093 0.000 1.177 69 F CB 1.000 40.038 39.000 0.063 0.000 0.982 69 F HN -0.905 7.849 8.300 0.757 0.000 0.473 70 G N -3.790 105.155 108.800 0.241 0.000 2.690 70 G HA2 -0.266 3.744 3.960 0.082 0.000 0.686 70 G HA3 -0.266 3.752 3.960 0.096 0.000 0.686 70 G C -1.049 173.912 174.900 0.103 0.000 1.277 70 G CA -0.758 44.415 45.100 0.121 0.000 0.799 70 G HN -0.822 7.624 8.290 0.261 0.000 0.613 71 D N -0.185 120.247 120.400 0.053 0.000 2.178 71 D HA -0.413 4.245 4.640 0.030 0.000 0.201 71 D C 1.513 177.834 176.300 0.035 0.000 0.980 71 D CA 2.627 56.647 54.000 0.034 0.000 0.842 71 D CB -0.063 40.745 40.800 0.015 0.000 0.948 71 D HN 0.322 8.716 8.370 0.039 0.000 0.472 72 R N -0.636 119.884 120.500 0.034 0.000 2.073 72 R HA -0.187 4.158 4.340 0.009 0.000 0.234 72 R C 2.113 178.443 176.300 0.051 0.000 1.134 72 R CA 1.957 58.070 56.100 0.022 0.000 0.952 72 R CB -1.211 29.090 30.300 0.002 0.000 0.850 72 R HN 0.321 8.592 8.270 0.032 0.019 0.433 73 L N 0.508 121.792 121.223 0.101 0.000 2.017 73 L HA -0.183 4.278 4.340 0.201 0.000 0.208 73 L C 1.826 178.799 176.870 0.171 0.000 1.073 73 L CA 2.839 57.791 54.840 0.186 0.000 0.745 73 L CB -0.915 41.290 42.059 0.242 0.000 0.894 73 L HN -0.657 7.631 8.230 0.096 0.000 0.432 74 C N -2.465 116.917 119.300 0.137 0.000 2.413 74 C HA -0.401 4.062 4.460 0.006 0.000 0.277 74 C C 2.273 177.254 174.990 -0.016 0.000 1.265 74 C CA 4.116 63.154 59.018 0.034 0.000 1.752 74 C CB -1.457 26.288 27.740 0.007 0.000 1.998 74 C HN 0.020 8.339 8.230 0.148 0.000 0.489 75 R N -0.030 120.476 120.500 0.010 0.000 2.066 75 R HA -0.356 3.983 4.340 -0.001 0.000 0.232 75 R C 2.092 178.385 176.300 -0.012 0.000 1.131 75 R CA 3.412 59.511 56.100 -0.001 0.000 0.955 75 R CB -0.193 30.108 30.300 0.001 0.000 0.851 75 R HN -0.338 7.936 8.270 0.028 0.013 0.432 76 M N -0.885 118.714 119.600 -0.002 0.000 2.086 76 M HA -0.306 4.143 4.480 -0.052 0.000 0.261 76 M C 2.593 178.893 176.300 -0.000 0.000 1.067 76 M CA 3.215 58.504 55.300 -0.018 0.000 1.116 76 M CB -0.641 31.946 32.600 -0.022 0.000 1.348 76 M HN -0.381 7.922 8.290 0.021 0.000 0.407 77 L N -1.330 119.880 121.223 -0.023 0.000 2.012 77 L HA -0.418 3.900 4.340 -0.036 0.000 0.210 77 L C 2.225 179.004 176.870 -0.151 0.000 1.073 77 L CA 3.680 58.376 54.840 -0.240 0.000 0.748 77 L CB -1.067 40.511 42.059 -0.802 0.000 0.891 77 L HN -0.056 8.177 8.230 0.005 0.000 0.431 78 D N -1.667 118.683 120.400 -0.083 0.000 2.149 78 D HA -0.271 4.526 4.640 0.260 0.000 0.201 78 D C 2.155 178.516 176.300 0.102 0.000 0.972 78 D CA 3.581 57.640 54.000 0.098 0.000 0.835 78 D CB 0.213 41.054 40.800 0.069 0.000 0.966 78 D HN -0.522 7.780 8.370 -0.113 0.000 0.476 79 E N -0.502 119.717 120.200 0.031 0.000 2.077 79 E HA -0.317 4.053 4.350 0.033 0.000 0.193 79 E C 2.584 179.181 176.600 -0.005 0.000 0.989 79 E CA 2.741 59.149 56.400 0.012 0.000 0.800 79 E CB -0.304 29.384 29.700 -0.021 0.000 0.746 79 E HN -0.225 8.137 8.360 0.003 0.000 0.452 80 K N -0.829 119.517 120.400 -0.090 0.000 2.057 80 K HA -0.171 4.166 4.320 -0.230 -0.155 0.206 80 K C 2.417 178.984 176.600 -0.056 0.000 1.050 80 K CA 1.805 57.906 56.287 -0.309 0.000 0.935 80 K CB -0.372 31.587 32.500 -0.902 0.000 0.715 80 K HN -0.124 8.077 8.250 -0.082 0.000 0.439 81 L N -0.226 121.156 121.223 0.263 0.000 2.042 81 L HA -0.347 4.487 4.340 0.823 0.000 0.210 81 L C 1.490 178.562 176.870 0.336 0.000 1.076 81 L CA 3.332 58.493 54.840 0.535 0.000 0.749 81 L CB -0.759 41.659 42.059 0.599 0.000 0.893 81 L HN 0.111 8.486 8.230 0.242 0.000 0.432 82 K N -1.389 119.141 120.400 0.217 0.000 2.026 82 K HA -0.453 3.958 4.320 0.151 0.000 0.208 82 K C 2.258 178.948 176.600 0.149 0.000 1.048 82 K CA 3.409 59.788 56.287 0.153 0.000 0.929 82 K CB -0.227 32.334 32.500 0.101 0.000 0.713 82 K HN -0.481 7.886 8.250 0.195 0.000 0.439 83 Q N -2.437 117.442 119.800 0.132 0.000 2.079 83 Q HA -0.345 4.042 4.340 0.078 0.000 0.200 83 Q C 2.483 178.582 176.000 0.165 0.000 0.974 83 Q CA 3.205 59.073 55.803 0.108 0.000 0.840 83 Q CB 0.043 28.815 28.738 0.056 0.000 0.898 83 Q HN -0.468 7.777 8.270 0.112 0.093 0.430 84 H N 1.467 120.651 119.070 0.191 0.000 2.293 84 H HA -0.180 4.758 4.556 0.227 -0.245 0.300 84 H C 2.526 177.951 175.328 0.161 0.000 1.082 84 H CA 3.426 59.624 56.048 0.252 0.000 1.308 84 H CB 0.289 30.337 29.762 0.476 0.000 1.375 84 H HN -0.024 8.489 8.280 0.388 0.000 0.495 85 L N -4.153 117.259 121.223 0.315 0.000 2.131 85 L HA -0.320 4.150 4.340 0.216 0.000 0.210 85 L C 1.822 178.752 176.870 0.100 0.000 1.092 85 L CA 2.437 57.394 54.840 0.196 0.000 0.759 85 L CB -0.203 41.958 42.059 0.170 0.000 0.903 85 L HN -0.666 7.783 8.230 0.365 0.000 0.435 86 A N -2.113 120.762 122.820 0.090 0.000 1.930 86 A HA -0.098 4.251 4.320 0.049 0.000 0.215 86 A C 1.356 178.956 177.584 0.026 0.000 1.176 86 A CA 2.262 54.331 52.037 0.054 0.000 0.632 86 A CB 0.126 19.160 19.000 0.055 0.000 0.819 86 A HN -0.365 7.747 8.150 0.122 0.111 0.445 87 S N -3.697 112.008 115.700 0.010 0.000 2.511 87 S HA 0.148 4.615 4.470 -0.006 0.000 0.214 87 S C 1.127 175.691 174.600 -0.061 0.000 0.997 87 S CA 0.607 58.795 58.200 -0.019 0.000 0.908 87 S CB 1.046 64.239 63.200 -0.012 0.000 0.803 87 S HN -0.357 7.867 8.310 0.023 0.100 0.504 88 G N 2.147 110.887 108.800 -0.100 0.000 3.329 88 G HA2 -0.300 3.606 3.960 -0.090 0.000 0.220 88 G HA3 -0.300 3.607 3.960 -0.089 0.000 0.220 88 G C -0.099 174.584 174.900 -0.362 0.000 1.358 88 G CA 0.528 45.542 45.100 -0.142 0.000 0.856 88 G HN 0.170 8.419 8.290 -0.068 0.000 0.551 89 G N -0.161 108.459 108.800 -0.300 0.000 2.782 89 G HA2 0.268 3.993 3.960 -0.393 0.000 0.201 89 G HA3 0.268 4.155 3.960 -0.121 0.000 0.201 89 G C -2.555 172.195 174.900 -0.250 0.000 1.374 89 G CA -0.936 43.979 45.100 -0.310 0.000 1.039 89 G HN -0.472 7.644 8.290 -0.170 0.071 0.576 90 D N 0.000 120.434 120.400 0.056 0.000 6.856 90 D HA 0.000 4.777 4.640 0.228 0.000 0.175 90 D CA 0.000 54.146 54.000 0.243 0.000 0.868 90 D CB 0.000 40.885 40.800 0.142 0.000 0.688 90 D HN 0.000 8.406 8.370 0.060 0.000 0.683