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 2pyo_1_G DATA FIRST_RESID 11 DATA SEQUENCE GKAKSRSNRA GLQFPVGRIH RLLRKGNYAE RVGAGAPVYL AAVMEYLAAE DATA SEQUENCE VLELAGNAAR DNKKTRIIPR HLQLAIRNDE ELNKLLSGVT IAQGGVLPNI DATA SEQUENCE QAVLLPKKT 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 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.902 174.900 0.004 0.000 0.946 11 G CA 0.000 45.102 45.100 0.004 0.000 0.502 12 K N 1.727 122.130 120.400 0.004 0.000 2.430 12 K HA 0.346 4.666 4.320 0.000 0.000 0.280 12 K C 0.933 177.536 176.600 0.005 0.000 1.063 12 K CA 0.151 56.440 56.287 0.004 0.000 1.071 12 K CB 0.448 32.950 32.500 0.003 0.000 0.899 12 K HN 0.816 9.066 8.250 0.000 0.000 0.473 13 A N 5.679 128.502 122.820 0.005 0.000 2.548 13 A HA 0.019 4.339 4.320 0.000 0.000 0.247 13 A C -0.104 177.485 177.584 0.007 0.000 1.067 13 A CA 0.526 52.567 52.037 0.006 0.000 0.757 13 A CB 0.162 19.165 19.000 0.005 0.000 0.996 13 A HN 0.634 8.784 8.150 0.000 0.000 0.504 14 K N 2.909 123.314 120.400 0.009 0.000 2.483 14 K HA 0.278 4.598 4.320 0.000 0.000 0.256 14 K C 0.141 176.749 176.600 0.015 0.000 0.961 14 K CA -0.192 56.102 56.287 0.011 0.000 0.873 14 K CB 1.613 34.120 32.500 0.011 0.000 1.107 14 K HN 0.929 9.179 8.250 0.000 0.000 0.432 15 S N 2.311 118.020 115.700 0.016 0.000 2.550 15 S HA -0.000 4.470 4.470 0.000 0.000 0.285 15 S C 1.215 175.832 174.600 0.027 0.000 1.326 15 S CA -0.026 58.186 58.200 0.020 0.000 1.037 15 S CB 0.810 64.022 63.200 0.020 0.000 0.838 15 S HN 0.599 8.909 8.310 0.000 0.000 0.519 16 R N 1.505 122.026 120.500 0.035 0.000 2.170 16 R HA -0.106 4.234 4.340 0.000 0.000 0.242 16 R C 2.405 178.734 176.300 0.048 0.000 1.145 16 R CA 1.629 57.756 56.100 0.045 0.000 0.984 16 R CB -0.694 29.642 30.300 0.061 0.000 0.869 16 R HN 0.753 9.023 8.270 0.000 0.000 0.455 17 S N 0.794 116.523 115.700 0.049 0.000 2.357 17 S HA -0.049 4.421 4.470 0.000 0.000 0.221 17 S C 1.523 176.150 174.600 0.044 0.000 1.031 17 S CA 0.851 59.085 58.200 0.056 0.000 0.982 17 S CB -0.178 63.058 63.200 0.059 0.000 0.853 17 S HN 0.370 8.680 8.310 0.000 0.000 0.458 18 N N 1.469 120.189 118.700 0.034 0.000 2.166 18 N HA -0.026 4.714 4.740 0.000 0.000 0.186 18 N C 1.769 177.293 175.510 0.023 0.000 1.019 18 N CA 0.844 53.909 53.050 0.026 0.000 0.856 18 N CB -0.220 38.279 38.487 0.020 0.000 0.993 18 N HN 0.392 8.772 8.380 0.000 0.000 0.426 19 R N 0.708 121.222 120.500 0.024 0.000 2.081 19 R HA 0.027 4.367 4.340 0.000 0.000 0.235 19 R C 2.023 178.334 176.300 0.018 0.000 1.131 19 R CA 1.268 57.380 56.100 0.020 0.000 0.960 19 R CB -0.253 30.061 30.300 0.023 0.000 0.856 19 R HN 0.166 8.436 8.270 0.000 0.000 0.436 20 A N 0.139 122.973 122.820 0.023 0.000 2.119 20 A HA 0.131 4.452 4.320 0.000 0.000 0.216 20 A C 1.301 178.891 177.584 0.010 0.000 1.152 20 A CA 0.904 52.950 52.037 0.016 0.000 0.708 20 A CB -0.153 18.861 19.000 0.025 0.000 0.805 20 A HN 0.477 8.627 8.150 0.000 0.000 0.460 21 G N -1.035 107.776 108.800 0.019 0.000 2.248 21 G HA2 -0.173 3.787 3.960 0.000 0.000 0.263 21 G HA3 -0.173 3.787 3.960 0.000 0.000 0.263 21 G C -0.222 174.694 174.900 0.027 0.000 1.082 21 G CA 0.426 45.537 45.100 0.018 0.000 0.863 21 G HN 0.482 8.772 8.290 0.000 0.000 0.495 22 L N -1.136 120.115 121.223 0.047 0.000 2.323 22 L HA 0.518 4.858 4.340 0.000 0.000 0.265 22 L C 1.120 178.056 176.870 0.111 0.000 1.012 22 L CA -1.278 53.608 54.840 0.078 0.000 0.820 22 L CB 1.647 43.759 42.059 0.088 0.000 1.334 22 L HN -0.017 8.213 8.230 0.000 0.000 0.427 23 Q N 0.530 120.434 119.800 0.172 0.000 2.354 23 Q HA 0.198 4.539 4.340 0.000 0.000 0.203 23 Q C -0.218 175.897 176.000 0.192 0.000 0.933 23 Q CA 0.634 56.539 55.803 0.170 0.000 0.901 23 Q CB 0.220 29.075 28.738 0.195 0.000 1.007 23 Q HN 0.325 8.595 8.270 0.000 0.000 0.495 24 F N 3.106 123.066 119.950 0.017 0.000 2.399 24 F HA 0.184 4.712 4.527 0.000 0.000 0.342 24 F C -1.593 174.221 175.800 0.024 0.000 1.106 24 F CA -2.678 55.334 58.000 0.020 0.000 1.196 24 F CB 0.469 39.483 39.000 0.023 0.000 1.163 24 F HN -0.110 8.190 8.300 0.000 0.000 0.547 25 P HA 0.003 4.423 4.420 0.000 0.000 0.264 25 P C 0.694 178.056 177.300 0.103 0.000 1.537 25 P CA 0.340 63.472 63.100 0.055 0.000 1.189 25 P CB 0.370 32.065 31.700 -0.008 0.000 1.687 26 V N 3.605 123.585 119.914 0.110 0.000 2.490 26 V HA -0.172 3.948 4.120 0.000 0.000 0.250 26 V C 2.681 178.854 176.094 0.131 0.000 1.061 26 V CA 2.640 65.011 62.300 0.118 0.000 1.064 26 V CB -1.303 30.582 31.823 0.103 0.000 0.670 26 V HN 0.516 8.706 8.190 0.000 0.000 0.461 27 G N -0.467 108.392 108.800 0.099 0.000 2.403 27 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 27 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 27 G C 1.703 176.658 174.900 0.091 0.000 1.154 27 G CA 0.700 45.852 45.100 0.088 0.000 0.784 27 G HN 0.449 8.739 8.290 0.000 0.000 0.538 28 R N 0.144 120.689 120.500 0.075 0.000 2.066 28 R HA 0.082 4.422 4.340 0.000 0.000 0.232 28 R C 2.482 178.842 176.300 0.101 0.000 1.131 28 R CA 1.036 57.176 56.100 0.067 0.000 0.955 28 R CB -0.362 29.962 30.300 0.040 0.000 0.851 28 R HN 0.363 8.633 8.270 0.000 0.000 0.432 29 I N -0.026 120.613 120.570 0.115 0.000 2.264 29 I HA -0.319 3.851 4.170 0.000 0.000 0.248 29 I C 2.382 178.586 176.117 0.144 0.000 1.111 29 I CA 1.753 63.124 61.300 0.119 0.000 1.382 29 I CB -0.483 37.588 38.000 0.117 0.000 1.060 29 I HN 0.439 8.649 8.210 0.000 0.000 0.418 30 H N 0.877 119.979 119.070 0.053 0.000 2.353 30 H HA -0.199 4.357 4.556 0.000 0.000 0.300 30 H C 2.547 177.908 175.328 0.055 0.000 1.090 30 H CA 1.590 57.667 56.048 0.049 0.000 1.327 30 H CB 0.151 29.938 29.762 0.042 0.000 1.383 30 H HN 0.118 8.398 8.280 0.000 0.000 0.508 31 R N 0.468 121.099 120.500 0.218 0.000 2.081 31 R HA -0.108 4.232 4.340 0.000 0.000 0.235 31 R C 2.165 178.551 176.300 0.143 0.000 1.131 31 R CA 1.492 57.669 56.100 0.129 0.000 0.960 31 R CB -0.200 30.138 30.300 0.062 0.000 0.856 31 R HN 0.378 8.648 8.270 0.000 0.000 0.436 32 L N 0.653 121.961 121.223 0.141 0.000 2.141 32 L HA -0.163 4.177 4.340 0.000 0.000 0.209 32 L C 2.401 179.406 176.870 0.225 0.000 1.094 32 L CA 0.892 55.823 54.840 0.152 0.000 0.763 32 L CB -0.309 41.828 42.059 0.130 0.000 0.908 32 L HN 0.302 8.532 8.230 0.000 0.000 0.437 33 L N -0.641 120.701 121.223 0.199 0.000 2.005 33 L HA -0.195 4.145 4.340 0.000 0.000 0.207 33 L C 2.876 179.941 176.870 0.326 0.000 1.072 33 L CA 1.304 56.287 54.840 0.239 0.000 0.744 33 L CB -0.408 41.687 42.059 0.060 0.000 0.895 33 L HN 0.198 8.428 8.230 0.000 0.000 0.433 34 R N 0.397 121.035 120.500 0.229 0.000 2.097 34 R HA -0.182 4.159 4.340 0.000 0.000 0.236 34 R C 1.986 178.351 176.300 0.109 0.000 1.135 34 R CA 1.456 57.658 56.100 0.170 0.000 0.934 34 R CB -0.344 30.046 30.300 0.151 0.000 0.846 34 R HN 0.298 8.568 8.270 0.000 0.000 0.431 35 K N 0.145 120.604 120.400 0.097 0.000 2.555 35 K HA 0.008 4.328 4.320 0.000 0.000 0.193 35 K C 1.412 178.010 176.600 -0.005 0.000 1.032 35 K CA 0.684 56.996 56.287 0.042 0.000 1.004 35 K CB 0.367 32.894 32.500 0.045 0.000 0.804 35 K HN 0.317 8.567 8.250 0.000 0.000 0.496 36 G N 0.861 109.653 108.800 -0.013 0.000 3.233 36 G HA2 -0.045 3.915 3.960 0.000 0.000 0.234 36 G HA3 -0.045 3.915 3.960 0.000 0.000 0.234 36 G C -0.305 174.178 174.900 -0.694 0.000 1.137 36 G CA -0.490 44.430 45.100 -0.300 0.000 0.763 36 G HN 0.341 8.631 8.290 0.000 0.000 0.549 37 N N -1.009 117.493 118.700 -0.329 0.000 2.696 37 N HA -0.224 4.516 4.740 0.000 0.000 0.256 37 N C 0.192 175.491 175.510 -0.352 0.000 1.031 37 N CA 0.395 53.287 53.050 -0.262 0.000 0.730 37 N CB -1.123 37.234 38.487 -0.216 0.000 0.894 37 N HN 0.562 8.942 8.380 0.000 0.000 0.544 38 Y N -0.762 119.543 120.300 0.010 0.000 2.522 38 Y HA 0.512 5.062 4.550 0.000 0.000 0.277 38 Y C 1.286 177.186 175.900 -0.000 0.000 1.104 38 Y CA 0.536 58.638 58.100 0.003 0.000 1.260 38 Y CB 0.706 39.166 38.460 0.001 0.000 1.151 38 Y HN 0.416 8.696 8.280 0.000 0.000 0.539 39 A N -0.500 122.400 122.820 0.133 0.000 2.586 39 A HA 0.239 4.559 4.320 0.000 0.000 0.291 39 A C 0.430 178.048 177.584 0.056 0.000 1.062 39 A CA -0.374 51.708 52.037 0.076 0.000 0.666 39 A CB 0.555 19.597 19.000 0.070 0.000 1.281 39 A HN 0.137 8.287 8.150 0.000 0.000 0.421 40 E N 0.040 120.262 120.200 0.037 0.000 2.058 40 E HA -0.156 4.194 4.350 0.000 0.000 0.194 40 E C 0.339 176.964 176.600 0.042 0.000 0.997 40 E CA 1.292 57.711 56.400 0.032 0.000 0.801 40 E CB 0.038 29.751 29.700 0.022 0.000 0.746 40 E HN 0.548 8.908 8.360 0.000 0.000 0.450 41 R N -0.385 120.141 120.500 0.043 0.000 2.670 41 R HA 0.503 4.843 4.340 0.000 0.000 0.289 41 R C -1.373 174.956 176.300 0.048 0.000 0.965 41 R CA -0.765 55.365 56.100 0.050 0.000 0.899 41 R CB 2.676 32.999 30.300 0.038 0.000 1.173 41 R HN -0.120 8.150 8.270 0.000 0.000 0.456 42 V N 1.729 121.681 119.914 0.063 0.000 2.444 42 V HA 0.488 4.608 4.120 0.000 0.000 0.294 42 V C 0.531 176.617 176.094 -0.015 0.000 1.022 42 V CA -0.858 61.446 62.300 0.006 0.000 0.850 42 V CB 1.735 33.546 31.823 -0.020 0.000 0.992 42 V HN 0.955 9.145 8.190 0.000 0.000 0.426 43 G N 2.651 111.421 108.800 -0.050 0.000 2.569 43 G HA2 0.439 4.399 3.960 0.000 0.000 0.249 43 G HA3 0.439 4.399 3.960 0.000 0.000 0.249 43 G C 1.078 175.937 174.900 -0.069 0.000 1.216 43 G CA 0.197 45.279 45.100 -0.029 0.000 0.845 43 G HN 1.025 9.315 8.290 0.000 0.000 0.568 44 A N 0.849 123.679 122.820 0.016 0.000 1.940 44 A HA 0.026 4.346 4.320 0.000 0.000 0.219 44 A C 2.554 180.143 177.584 0.008 0.000 1.176 44 A CA 2.347 54.414 52.037 0.050 0.000 0.631 44 A CB -0.826 18.223 19.000 0.081 0.000 0.814 44 A HN 0.994 9.144 8.150 0.000 0.000 0.446 45 G N -0.683 108.119 108.800 0.003 0.000 2.394 45 G HA2 0.075 4.035 3.960 0.000 0.000 0.215 45 G HA3 0.075 4.035 3.960 0.000 0.000 0.215 45 G C 1.767 176.679 174.900 0.020 0.000 1.165 45 G CA 1.311 46.428 45.100 0.028 0.000 0.784 45 G HN 0.792 9.082 8.290 0.000 0.000 0.535 46 A N 2.133 124.923 122.820 -0.050 0.000 1.881 46 A HA -0.144 4.176 4.320 0.000 0.000 0.219 46 A C 1.059 178.613 177.584 -0.050 0.000 1.215 46 A CA 2.571 54.561 52.037 -0.080 0.000 0.648 46 A CB -1.523 17.392 19.000 -0.142 0.000 0.832 46 A HN 0.443 8.593 8.150 0.000 0.000 0.455 47 P HA -0.084 4.336 4.420 0.000 0.000 0.218 47 P C 1.632 178.956 177.300 0.041 0.000 1.149 47 P CA 1.602 64.674 63.100 -0.047 0.000 0.817 47 P CB -0.269 31.376 31.700 -0.091 0.000 0.785 48 V N -0.530 119.416 119.914 0.054 0.000 2.261 48 V HA -0.256 3.864 4.120 0.000 0.000 0.246 48 V C 2.658 178.802 176.094 0.083 0.000 1.047 48 V CA 1.871 64.213 62.300 0.070 0.000 1.015 48 V CB -1.565 30.295 31.823 0.062 0.000 0.642 48 V HN -0.015 8.175 8.190 0.000 0.000 0.446 49 Y N -0.168 120.114 120.300 -0.029 0.000 2.128 49 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 49 Y C 2.388 178.263 175.900 -0.041 0.000 1.154 49 Y CA 1.888 59.966 58.100 -0.037 0.000 1.149 49 Y CB -0.083 38.350 38.460 -0.045 0.000 0.976 49 Y HN 0.212 8.492 8.280 0.000 0.000 0.505 50 L N 0.532 121.886 121.223 0.218 0.000 2.017 50 L HA -0.156 4.184 4.340 0.000 0.000 0.208 50 L C 2.449 179.354 176.870 0.059 0.000 1.073 50 L CA 2.163 57.073 54.840 0.117 0.000 0.745 50 L CB -1.499 40.578 42.059 0.031 0.000 0.894 50 L HN 0.266 8.496 8.230 0.000 0.000 0.432 51 A N -0.540 122.318 122.820 0.063 0.000 1.908 51 A HA -0.148 4.172 4.320 0.000 0.000 0.218 51 A C 2.452 180.005 177.584 -0.053 0.000 1.181 51 A CA 2.067 54.142 52.037 0.064 0.000 0.627 51 A CB -1.165 17.914 19.000 0.131 0.000 0.818 51 A HN 0.593 8.743 8.150 0.000 0.000 0.445 52 A N -0.695 122.097 122.820 -0.046 0.000 1.902 52 A HA 0.012 4.332 4.320 0.000 0.000 0.217 52 A C 2.227 179.747 177.584 -0.108 0.000 1.181 52 A CA 1.743 53.717 52.037 -0.106 0.000 0.623 52 A CB -0.912 17.991 19.000 -0.162 0.000 0.818 52 A HN 0.397 8.547 8.150 0.000 0.000 0.443 53 V N -0.196 119.683 119.914 -0.059 0.000 2.343 53 V HA -0.319 3.801 4.120 0.000 0.000 0.247 53 V C 2.629 178.706 176.094 -0.028 0.000 1.051 53 V CA 2.303 64.614 62.300 0.019 0.000 1.036 53 V CB -0.701 31.176 31.823 0.090 0.000 0.654 53 V HN 0.578 8.768 8.190 0.000 0.000 0.451 54 M N -0.394 119.116 119.600 -0.149 0.000 2.067 54 M HA -0.212 4.268 4.480 0.000 0.000 0.260 54 M C 2.298 178.228 176.300 -0.617 0.000 1.069 54 M CA 2.272 57.396 55.300 -0.293 0.000 1.117 54 M CB -0.518 31.933 32.600 -0.248 0.000 1.334 54 M HN 0.388 8.678 8.290 0.000 0.000 0.407 55 E N -0.127 119.508 120.200 -0.942 0.000 2.058 55 E HA -0.273 4.077 4.350 0.000 0.000 0.194 55 E C 1.963 178.355 176.600 -0.347 0.000 0.997 55 E CA 1.624 57.440 56.400 -0.973 0.000 0.801 55 E CB -0.278 29.074 29.700 -0.579 0.000 0.746 55 E HN 0.511 8.871 8.360 0.000 0.000 0.450 56 Y N 1.385 121.514 120.300 -0.286 0.000 2.053 56 Y HA -0.257 4.293 4.550 0.000 0.000 0.277 56 Y C 1.954 177.776 175.900 -0.130 0.000 1.159 56 Y CA 2.049 60.050 58.100 -0.165 0.000 1.125 56 Y CB -0.643 37.735 38.460 -0.138 0.000 0.969 56 Y HN 0.058 8.338 8.280 0.000 0.000 0.492 57 L N 0.017 120.931 121.223 -0.513 0.000 2.079 57 L HA -0.227 4.113 4.340 0.000 0.000 0.210 57 L C 2.790 179.458 176.870 -0.337 0.000 1.081 57 L CA 1.196 55.721 54.840 -0.524 0.000 0.752 57 L CB -0.995 40.921 42.059 -0.239 0.000 0.896 57 L HN 0.407 8.637 8.230 0.000 0.000 0.433 58 A N -0.176 122.497 122.820 -0.245 0.000 1.972 58 A HA -0.115 4.205 4.320 0.000 0.000 0.219 58 A C 2.492 180.017 177.584 -0.098 0.000 1.169 58 A CA 1.647 53.618 52.037 -0.109 0.000 0.635 58 A CB -0.516 18.476 19.000 -0.013 0.000 0.810 58 A HN 0.407 8.557 8.150 0.000 0.000 0.446 59 A N -0.395 122.335 122.820 -0.151 0.000 1.898 59 A HA -0.011 4.309 4.320 0.000 0.000 0.214 59 A C 1.939 179.440 177.584 -0.137 0.000 1.183 59 A CA 1.805 53.785 52.037 -0.096 0.000 0.622 59 A CB -0.409 18.560 19.000 -0.052 0.000 0.824 59 A HN 0.482 8.632 8.150 0.000 0.000 0.444 60 E N 0.124 120.156 120.200 -0.279 0.000 2.085 60 E HA -0.135 4.215 4.350 0.000 0.000 0.194 60 E C 1.762 178.275 176.600 -0.145 0.000 0.994 60 E CA 1.793 58.043 56.400 -0.249 0.000 0.801 60 E CB -0.346 29.084 29.700 -0.452 0.000 0.743 60 E HN 0.252 8.612 8.360 0.000 0.000 0.453 61 V N 0.283 120.114 119.914 -0.138 0.000 2.346 61 V HA -0.154 3.966 4.120 0.000 0.000 0.244 61 V C 2.454 178.523 176.094 -0.042 0.000 1.037 61 V CA 1.410 63.665 62.300 -0.075 0.000 1.029 61 V CB -0.420 31.366 31.823 -0.063 0.000 0.663 61 V HN 0.287 8.477 8.190 0.000 0.000 0.454 62 L N 0.180 121.381 121.223 -0.036 0.000 2.083 62 L HA -0.214 4.126 4.340 0.000 0.000 0.209 62 L C 2.641 179.501 176.870 -0.017 0.000 1.083 62 L CA 1.988 56.822 54.840 -0.011 0.000 0.752 62 L CB -0.497 41.565 42.059 0.004 0.000 0.899 62 L HN 0.459 8.689 8.230 0.000 0.000 0.433 63 E N 0.839 121.022 120.200 -0.029 0.000 2.038 63 E HA -0.235 4.115 4.350 0.000 0.000 0.195 63 E C 2.148 178.732 176.600 -0.026 0.000 1.000 63 E CA 1.584 57.969 56.400 -0.024 0.000 0.803 63 E CB -0.326 29.358 29.700 -0.027 0.000 0.750 63 E HN 0.383 8.743 8.360 0.000 0.000 0.448 64 L N 0.090 121.295 121.223 -0.030 0.000 2.027 64 L HA -0.097 4.243 4.340 0.000 0.000 0.206 64 L C 2.667 179.520 176.870 -0.027 0.000 1.074 64 L CA 1.144 55.969 54.840 -0.026 0.000 0.745 64 L CB -0.676 41.369 42.059 -0.024 0.000 0.898 64 L HN 0.302 8.532 8.230 0.000 0.000 0.433 65 A N 0.277 123.087 122.820 -0.015 0.000 1.978 65 A HA -0.143 4.177 4.320 0.000 0.000 0.220 65 A C 2.369 179.921 177.584 -0.054 0.000 1.170 65 A CA 1.733 53.769 52.037 -0.003 0.000 0.636 65 A CB -1.209 17.812 19.000 0.036 0.000 0.810 65 A HN 0.473 8.623 8.150 0.000 0.000 0.448 66 G N 0.224 108.997 108.800 -0.045 0.000 2.421 66 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 66 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 66 G C 1.382 176.226 174.900 -0.094 0.000 1.171 66 G CA 1.029 46.093 45.100 -0.061 0.000 0.775 66 G HN 0.560 8.850 8.290 0.000 0.000 0.543 67 N N 1.521 120.177 118.700 -0.073 0.000 2.120 67 N HA -0.093 4.647 4.740 0.000 0.000 0.188 67 N C 2.450 177.895 175.510 -0.109 0.000 1.024 67 N CA 1.349 54.356 53.050 -0.072 0.000 0.852 67 N CB -0.662 37.797 38.487 -0.046 0.000 1.003 67 N HN 0.315 8.695 8.380 0.000 0.000 0.424 68 A N 0.925 123.669 122.820 -0.128 0.000 1.972 68 A HA 0.032 4.352 4.320 0.000 0.000 0.219 68 A C 2.312 179.677 177.584 -0.365 0.000 1.169 68 A CA 1.832 53.771 52.037 -0.163 0.000 0.635 68 A CB -0.653 18.292 19.000 -0.091 0.000 0.810 68 A HN 0.337 8.487 8.150 0.000 0.000 0.446 69 A N -0.865 121.628 122.820 -0.545 0.000 2.014 69 A HA -0.042 4.279 4.320 0.000 0.000 0.218 69 A C 2.194 179.615 177.584 -0.271 0.000 1.163 69 A CA 1.342 52.949 52.037 -0.718 0.000 0.652 69 A CB -0.345 18.348 19.000 -0.512 0.000 0.808 69 A HN 0.506 8.656 8.150 0.000 0.000 0.449 70 R N -0.420 119.976 120.500 -0.173 0.000 2.246 70 R HA -0.039 4.301 4.340 0.000 0.000 0.199 70 R C 0.378 176.637 176.300 -0.068 0.000 0.984 70 R CA 0.918 56.963 56.100 -0.091 0.000 1.015 70 R CB -0.004 30.257 30.300 -0.066 0.000 0.930 70 R HN 0.382 8.652 8.270 0.000 0.000 0.475 71 D N -0.399 119.954 120.400 -0.078 0.000 2.347 71 D HA -0.094 4.546 4.640 0.000 0.000 0.213 71 D C 0.817 177.100 176.300 -0.029 0.000 0.985 71 D CA 0.762 54.736 54.000 -0.045 0.000 0.879 71 D CB 0.001 40.777 40.800 -0.039 0.000 0.919 71 D HN 0.379 8.749 8.370 0.000 0.000 0.526 72 N N 0.782 119.459 118.700 -0.040 0.000 2.205 72 N HA -0.048 4.692 4.740 0.000 0.000 0.201 72 N C -0.430 175.086 175.510 0.009 0.000 1.128 72 N CA -0.065 52.989 53.050 0.007 0.000 0.867 72 N CB 0.238 38.762 38.487 0.061 0.000 0.996 72 N HN -0.206 8.174 8.380 0.000 0.000 0.503 73 K N 0.857 121.249 120.400 -0.013 0.000 3.181 73 K HA -0.118 4.202 4.320 0.000 0.000 0.269 73 K C -1.171 175.433 176.600 0.006 0.000 1.097 73 K CA 0.804 57.088 56.287 -0.005 0.000 0.783 73 K CB -1.263 31.239 32.500 0.003 0.000 1.267 73 K HN 0.372 8.622 8.250 0.000 0.000 0.484 74 K N -0.827 119.571 120.400 -0.002 0.000 2.443 74 K HA 0.367 4.687 4.320 0.000 0.000 0.251 74 K C 0.826 177.428 176.600 0.002 0.000 0.972 74 K CA -0.717 55.586 56.287 0.025 0.000 0.833 74 K CB 1.721 34.280 32.500 0.098 0.000 1.317 74 K HN -0.134 8.116 8.250 0.000 0.000 0.441 75 T N 0.203 114.770 114.554 0.021 0.000 3.039 75 T HA 0.031 4.381 4.350 0.000 0.000 0.250 75 T C 0.567 175.282 174.700 0.026 0.000 1.052 75 T CA 0.545 62.652 62.100 0.012 0.000 1.125 75 T CB 0.201 69.077 68.868 0.013 0.000 0.908 75 T HN 0.328 8.568 8.240 0.000 0.000 0.473 76 R N 1.696 122.231 120.500 0.058 0.000 2.255 76 R HA 0.420 4.760 4.340 0.000 0.000 0.326 76 R C -0.797 175.600 176.300 0.162 0.000 0.986 76 R CA -0.437 55.710 56.100 0.078 0.000 0.847 76 R CB 0.260 30.595 30.300 0.058 0.000 1.111 76 R HN 0.236 8.506 8.270 0.000 0.000 0.452 77 I N 7.243 127.906 120.570 0.155 0.000 2.598 77 I HA 0.032 4.202 4.170 0.000 0.000 0.284 77 I C 0.694 176.918 176.117 0.178 0.000 1.140 77 I CA 0.296 61.767 61.300 0.287 0.000 1.420 77 I CB 0.358 38.447 38.000 0.147 0.000 1.387 77 I HN 0.572 8.782 8.210 0.000 0.000 0.553 78 I N 4.500 125.118 120.570 0.081 0.000 3.067 78 I HA 0.478 4.648 4.170 0.000 0.000 0.312 78 I C -2.260 173.769 176.117 -0.148 0.000 1.073 78 I CA -2.441 58.779 61.300 -0.133 0.000 1.016 78 I CB 1.329 39.174 38.000 -0.259 0.000 1.227 78 I HN 0.211 8.421 8.210 0.000 0.000 0.456 79 P HA -0.190 4.230 4.420 0.000 0.000 0.217 79 P C 1.408 178.659 177.300 -0.081 0.000 1.148 79 P CA 1.423 64.484 63.100 -0.066 0.000 0.834 79 P CB -0.013 31.656 31.700 -0.052 0.000 0.783 80 R N -0.641 119.761 120.500 -0.163 0.000 2.096 80 R HA -0.153 4.187 4.340 0.000 0.000 0.235 80 R C 2.065 178.332 176.300 -0.055 0.000 1.127 80 R CA 1.821 57.843 56.100 -0.130 0.000 0.968 80 R CB -1.469 28.722 30.300 -0.182 0.000 0.861 80 R HN 0.347 8.617 8.270 0.000 0.000 0.440 81 H N -0.492 118.577 119.070 -0.002 0.000 2.353 81 H HA -0.054 4.502 4.556 0.000 0.000 0.300 81 H C 1.929 177.255 175.328 -0.005 0.000 1.090 81 H CA 1.547 57.593 56.048 -0.003 0.000 1.327 81 H CB -0.034 29.726 29.762 -0.003 0.000 1.383 81 H HN 0.109 8.389 8.280 0.000 0.000 0.508 82 L N 0.336 121.621 121.223 0.103 0.000 2.046 82 L HA -0.224 4.116 4.340 0.000 0.000 0.208 82 L C 2.713 179.603 176.870 0.032 0.000 1.077 82 L CA 1.214 56.086 54.840 0.053 0.000 0.747 82 L CB -0.347 41.730 42.059 0.030 0.000 0.896 82 L HN 0.269 8.499 8.230 0.000 0.000 0.432 83 Q N 0.787 120.600 119.800 0.022 0.000 2.030 83 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 83 Q C 2.171 178.183 176.000 0.021 0.000 0.986 83 Q CA 1.891 57.702 55.803 0.014 0.000 0.843 83 Q CB -0.452 28.288 28.738 0.003 0.000 0.904 83 Q HN 0.433 8.703 8.270 0.000 0.000 0.420 84 L N -0.092 121.151 121.223 0.034 0.000 2.042 84 L HA -0.198 4.142 4.340 0.000 0.000 0.210 84 L C 2.487 179.373 176.870 0.027 0.000 1.076 84 L CA 1.260 56.120 54.840 0.035 0.000 0.749 84 L CB -0.866 41.227 42.059 0.056 0.000 0.893 84 L HN 0.372 8.602 8.230 0.000 0.000 0.432 85 A N 0.038 122.876 122.820 0.030 0.000 1.930 85 A HA -0.125 4.195 4.320 0.000 0.000 0.217 85 A C 2.208 179.795 177.584 0.005 0.000 1.175 85 A CA 1.331 53.376 52.037 0.014 0.000 0.627 85 A CB -0.541 18.466 19.000 0.011 0.000 0.815 85 A HN 0.340 8.490 8.150 0.000 0.000 0.443 86 I N -0.807 119.767 120.570 0.007 0.000 2.202 86 I HA -0.194 3.976 4.170 0.000 0.000 0.242 86 I C 2.385 178.503 176.117 0.002 0.000 1.091 86 I CA 0.948 62.248 61.300 0.001 0.000 1.368 86 I CB -0.205 37.795 38.000 0.001 0.000 1.058 86 I HN 0.156 8.366 8.210 0.000 0.000 0.410 87 R N 0.678 121.181 120.500 0.006 0.000 2.235 87 R HA 0.012 4.352 4.340 0.000 0.000 0.213 87 R C 1.375 177.679 176.300 0.005 0.000 1.059 87 R CA 0.600 56.703 56.100 0.005 0.000 0.997 87 R CB -0.915 29.389 30.300 0.006 0.000 0.884 87 R HN 0.430 8.700 8.270 0.000 0.000 0.462 88 N N 1.039 119.743 118.700 0.006 0.000 2.412 88 N HA -0.067 4.673 4.740 0.000 0.000 0.184 88 N C -0.432 175.080 175.510 0.003 0.000 1.101 88 N CA 0.315 53.368 53.050 0.005 0.000 0.881 88 N CB 0.223 38.714 38.487 0.006 0.000 0.969 88 N HN 0.228 8.608 8.380 0.000 0.000 0.459 89 D N 0.496 120.897 120.400 0.002 0.000 2.280 89 D HA 0.054 4.694 4.640 0.000 0.000 0.236 89 D C 1.090 177.391 176.300 0.002 0.000 1.082 89 D CA -0.322 53.678 54.000 0.000 0.000 0.834 89 D CB 1.502 42.300 40.800 -0.004 0.000 1.100 89 D HN -0.021 8.349 8.370 0.000 0.000 0.486 90 E N 2.797 123.000 120.200 0.004 0.000 2.058 90 E HA -0.257 4.093 4.350 0.000 0.000 0.194 90 E C 0.911 177.515 176.600 0.006 0.000 0.997 90 E CA 1.362 57.765 56.400 0.005 0.000 0.801 90 E CB 0.289 29.993 29.700 0.006 0.000 0.746 90 E HN 0.656 9.016 8.360 0.000 0.000 0.450 91 E N 0.194 120.399 120.200 0.008 0.000 2.072 91 E HA -0.124 4.226 4.350 0.000 0.000 0.190 91 E C 2.357 178.961 176.600 0.006 0.000 0.982 91 E CA 0.678 57.084 56.400 0.010 0.000 0.803 91 E CB -0.027 29.684 29.700 0.018 0.000 0.755 91 E HN 0.326 8.686 8.360 0.000 0.000 0.453 92 L N 1.213 122.435 121.223 -0.001 0.000 2.201 92 L HA -0.149 4.191 4.340 0.000 0.000 0.212 92 L C 2.299 179.166 176.870 -0.004 0.000 1.105 92 L CA 0.761 55.596 54.840 -0.009 0.000 0.775 92 L CB -0.289 41.758 42.059 -0.019 0.000 0.913 92 L HN 0.145 8.375 8.230 0.000 0.000 0.440 93 N N 0.468 119.168 118.700 -0.000 0.000 2.270 93 N HA -0.214 4.526 4.740 0.000 0.000 0.181 93 N C 1.818 177.329 175.510 0.003 0.000 1.016 93 N CA 1.183 54.234 53.050 0.001 0.000 0.870 93 N CB 0.064 38.553 38.487 0.003 0.000 0.979 93 N HN 0.159 8.539 8.380 0.000 0.000 0.431 94 K N -0.129 120.274 120.400 0.004 0.000 2.062 94 K HA -0.081 4.239 4.320 0.000 0.000 0.205 94 K C 1.905 178.509 176.600 0.006 0.000 1.051 94 K CA 0.812 57.102 56.287 0.005 0.000 0.941 94 K CB -0.269 32.235 32.500 0.007 0.000 0.719 94 K HN 0.195 8.445 8.250 0.000 0.000 0.440 95 L N 1.360 122.586 121.223 0.006 0.000 2.079 95 L HA -0.103 4.237 4.340 0.000 0.000 0.210 95 L C 1.326 178.198 176.870 0.004 0.000 1.081 95 L CA 1.688 56.531 54.840 0.006 0.000 0.752 95 L CB -0.034 42.027 42.059 0.004 0.000 0.896 95 L HN 0.209 8.439 8.230 0.000 0.000 0.433 96 L N -0.842 120.383 121.223 0.002 0.000 3.017 96 L HA 0.190 4.530 4.340 0.000 0.000 0.255 96 L C 1.885 178.757 176.870 0.004 0.000 1.247 96 L CA 0.451 55.293 54.840 0.003 0.000 1.038 96 L CB -0.254 41.806 42.059 0.001 0.000 1.380 96 L HN 0.252 8.482 8.230 0.000 0.000 0.548 97 S N -0.648 115.055 115.700 0.004 0.000 2.440 97 S HA -0.122 4.348 4.470 0.000 0.000 0.238 97 S C 1.720 176.323 174.600 0.005 0.000 1.010 97 S CA 1.164 59.367 58.200 0.005 0.000 0.972 97 S CB -0.349 62.854 63.200 0.005 0.000 0.774 97 S HN 0.474 8.784 8.310 0.000 0.000 0.501 98 G N 0.433 109.236 108.800 0.006 0.000 3.189 98 G HA2 0.442 4.402 3.960 0.000 0.000 0.225 98 G HA3 0.442 4.402 3.960 0.000 0.000 0.225 98 G C 0.009 174.913 174.900 0.006 0.000 1.159 98 G CA -0.208 44.896 45.100 0.006 0.000 0.763 98 G HN 0.401 8.691 8.290 0.000 0.000 0.549 99 V N 0.703 120.621 119.914 0.006 0.000 2.532 99 V HA 0.495 4.615 4.120 0.000 0.000 0.295 99 V C -0.006 176.091 176.094 0.004 0.000 1.041 99 V CA -0.347 61.956 62.300 0.006 0.000 0.926 99 V CB 1.820 33.647 31.823 0.006 0.000 0.992 99 V HN 0.057 8.247 8.190 0.000 0.000 0.457 100 T N 5.557 120.113 114.554 0.004 0.000 2.779 100 T HA 0.569 4.919 4.350 0.000 0.000 0.280 100 T C -0.210 174.492 174.700 0.002 0.000 0.987 100 T CA -0.145 61.957 62.100 0.003 0.000 0.966 100 T CB 0.836 69.706 68.868 0.002 0.000 0.933 100 T HN 0.381 8.621 8.240 0.000 0.000 0.442 101 I N 3.240 123.810 120.570 0.000 0.000 2.287 101 I HA 0.360 4.530 4.170 0.000 0.000 0.290 101 I C 0.992 177.106 176.117 -0.005 0.000 1.069 101 I CA -0.863 60.436 61.300 -0.001 0.000 1.237 101 I CB 0.706 38.705 38.000 -0.001 0.000 1.418 101 I HN 0.693 8.903 8.210 0.000 0.000 0.481 102 A N 6.437 129.255 122.820 -0.005 0.000 2.587 102 A HA -0.022 4.298 4.320 0.000 0.000 0.235 102 A C 1.056 178.632 177.584 -0.014 0.000 1.044 102 A CA 0.273 52.305 52.037 -0.007 0.000 0.754 102 A CB 0.062 19.058 19.000 -0.006 0.000 0.968 102 A HN 0.840 8.990 8.150 0.000 0.000 0.509 103 Q N 0.068 119.859 119.800 -0.016 0.000 2.481 103 Q HA -0.223 4.117 4.340 0.000 0.000 0.258 103 Q C 1.092 177.074 176.000 -0.030 0.000 0.961 103 Q CA 1.447 57.236 55.803 -0.024 0.000 1.121 103 Q CB -2.153 26.567 28.738 -0.029 0.000 1.503 103 Q HN 1.290 9.560 8.270 0.000 0.000 0.544 104 G N -0.559 108.228 108.800 -0.022 0.000 2.539 104 G HA2 0.322 4.282 3.960 0.000 0.000 0.215 104 G HA3 0.322 4.282 3.960 0.000 0.000 0.215 104 G C 0.922 175.811 174.900 -0.018 0.000 1.141 104 G CA 1.046 46.133 45.100 -0.022 0.000 0.806 104 G HN 0.936 9.226 8.290 0.000 0.000 0.533 105 G N -1.010 107.782 108.800 -0.014 0.000 2.645 105 G HA2 0.109 4.069 3.960 0.000 0.000 0.239 105 G HA3 0.109 4.069 3.960 0.000 0.000 0.239 105 G C 0.053 174.951 174.900 -0.005 0.000 1.331 105 G CA 0.730 45.824 45.100 -0.010 0.000 0.890 105 G HN 1.562 9.852 8.290 0.000 0.000 0.572 106 V N -2.744 117.169 119.914 -0.002 0.000 3.158 106 V HA 0.841 4.961 4.120 0.000 0.000 0.311 106 V C 0.681 176.777 176.094 0.003 0.000 1.181 106 V CA -1.328 60.972 62.300 0.001 0.000 1.054 106 V CB 1.748 33.571 31.823 0.001 0.000 1.085 106 V HN 1.092 9.282 8.190 0.000 0.000 0.446 107 L N 1.909 123.135 121.223 0.005 0.000 2.367 107 L HA 0.408 4.748 4.340 0.000 0.000 0.275 107 L C -2.091 174.782 176.870 0.006 0.000 1.129 107 L CA -1.257 53.587 54.840 0.007 0.000 0.839 107 L CB 0.739 42.803 42.059 0.007 0.000 1.133 107 L HN 0.539 8.769 8.230 0.000 0.000 0.453 108 P HA 0.078 4.498 4.420 0.000 0.000 0.267 108 P C -0.851 176.452 177.300 0.005 0.000 1.205 108 P CA 0.181 63.285 63.100 0.006 0.000 0.765 108 P CB 0.322 32.026 31.700 0.007 0.000 0.828 109 N N 2.809 121.511 118.700 0.004 0.000 2.777 109 N HA 0.266 5.006 4.740 0.000 0.000 0.260 109 N C -1.675 173.836 175.510 0.003 0.000 1.113 109 N CA -0.382 52.670 53.050 0.003 0.000 0.996 109 N CB 0.942 39.431 38.487 0.003 0.000 1.584 109 N HN 0.163 8.543 8.380 0.000 0.000 0.573 110 I N 2.497 123.069 120.570 0.003 0.000 2.436 110 I HA 0.228 4.399 4.170 0.000 0.000 0.289 110 I C -0.131 175.987 176.117 0.002 0.000 1.010 110 I CA -0.877 60.425 61.300 0.002 0.000 1.098 110 I CB 1.903 39.905 38.000 0.002 0.000 1.266 110 I HN 0.368 8.578 8.210 0.000 0.000 0.434 111 Q N 3.978 123.779 119.800 0.002 0.000 2.263 111 Q HA 0.056 4.396 4.340 0.000 0.000 0.289 111 Q C 1.133 177.134 176.000 0.002 0.000 1.061 111 Q CA 0.090 55.894 55.803 0.002 0.000 0.927 111 Q CB 0.969 29.708 28.738 0.002 0.000 1.154 111 Q HN 0.876 9.146 8.270 0.000 0.000 0.378 112 A N 3.721 126.542 122.820 0.002 0.000 1.927 112 A HA -0.196 4.124 4.320 0.000 0.000 0.220 112 A C 1.899 179.483 177.584 0.001 0.000 1.185 112 A CA 1.903 53.941 52.037 0.002 0.000 0.639 112 A CB -0.571 18.430 19.000 0.002 0.000 0.820 112 A HN 0.574 8.724 8.150 0.000 0.000 0.451 113 V N -0.188 119.727 119.914 0.001 0.000 2.867 113 V HA -0.138 3.982 4.120 0.000 0.000 0.260 113 V C 1.993 178.088 176.094 0.001 0.000 1.099 113 V CA 1.892 64.193 62.300 0.001 0.000 1.122 113 V CB -0.413 31.411 31.823 0.001 0.000 0.708 113 V HN 0.571 8.761 8.190 0.000 0.000 0.490 114 L N -0.640 120.584 121.223 0.001 0.000 2.509 114 L HA 0.186 4.526 4.340 0.000 0.000 0.222 114 L C 0.966 177.836 176.870 0.001 0.000 1.123 114 L CA 0.060 54.901 54.840 0.001 0.000 0.856 114 L CB -0.177 41.883 42.059 0.001 0.000 0.985 114 L HN 0.223 8.453 8.230 0.000 0.000 0.456 115 L N 0.361 121.585 121.223 0.001 0.000 2.464 115 L HA 0.187 4.527 4.340 0.000 0.000 0.264 115 L C -1.689 175.182 176.870 0.001 0.000 1.199 115 L CA -1.897 52.943 54.840 0.001 0.000 0.818 115 L CB -0.256 41.804 42.059 0.001 0.000 1.102 115 L HN -0.166 8.064 8.230 0.000 0.000 0.473 116 P HA -0.125 4.295 4.420 0.000 0.000 0.265 116 P C -0.771 176.529 177.300 0.001 0.000 1.167 116 P CA 0.386 63.486 63.100 0.001 0.000 0.760 116 P CB 0.218 31.919 31.700 0.001 0.000 0.783 117 K N 1.151 121.551 120.400 0.001 0.000 4.823 117 K HA -0.176 4.145 4.320 0.000 0.000 0.357 117 K C 0.630 177.231 176.600 0.001 0.000 1.055 117 K CA 0.879 57.166 56.287 0.001 0.000 1.110 117 K CB -1.515 30.986 32.500 0.001 0.000 1.617 117 K HN 0.779 9.029 8.250 0.000 0.000 0.424 118 K N -1.950 118.450 120.400 0.001 0.000 5.297 118 K HA -0.112 4.208 4.320 0.000 0.000 0.184 118 K C 1.143 177.743 176.600 0.001 0.000 1.193 118 K CA 2.740 59.027 56.287 0.001 0.000 0.658 118 K CB -3.114 29.386 32.500 0.000 0.000 0.653 118 K HN 2.477 10.727 8.250 0.000 0.000 0.632 119 T N 0.000 114.555 114.554 0.001 0.000 3.816 119 T HA 0.000 4.350 4.350 0.000 0.000 0.228 119 T CA 0.000 62.101 62.100 0.001 0.000 1.349 119 T CB 0.000 68.868 68.868 0.000 0.000 0.612 119 T HN 0.000 8.240 8.240 0.000 0.000 0.658