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 2cob_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRGR YRQYNSEILE EAISVVMSGK MSVSKAQSIY GIPHSTLEYK DATA SEQUENCE VKERLGTLKN PPKKKMKLMR 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 1 G C 0.000 174.902 174.900 0.004 0.000 0.000 1 G CA 0.000 45.102 45.100 0.003 0.000 0.000 2 S N -0.644 115.058 115.700 0.004 0.000 3.236 2 S HA -0.141 4.332 4.470 0.005 0.000 0.629 2 S C -1.135 173.468 174.600 0.005 0.000 2.873 2 S CA 0.517 58.720 58.200 0.005 0.000 3.603 2 S CB 0.134 63.337 63.200 0.005 0.000 0.287 2 S HN 0.136 8.449 8.310 0.004 0.000 1.458 3 S N -0.443 115.261 115.700 0.007 0.000 2.941 3 S HA -0.134 4.341 4.470 0.009 0.000 0.848 3 S C -1.221 173.385 174.600 0.010 0.000 0.920 3 S CA 0.115 58.319 58.200 0.007 0.000 1.411 3 S CB 0.176 63.379 63.200 0.004 0.000 1.008 3 S HN 0.357 8.671 8.310 0.007 0.000 0.232 4 G N 1.507 110.315 108.800 0.013 0.000 2.406 4 G HA2 0.226 4.197 3.960 0.018 0.000 0.680 4 G HA3 0.226 4.197 3.960 0.018 0.000 0.680 4 G C -2.372 172.546 174.900 0.031 0.000 1.338 4 G CA -0.766 44.346 45.100 0.020 0.000 0.941 4 G HN 0.350 8.648 8.290 0.013 0.000 0.633 5 S N 0.775 116.504 115.700 0.049 0.000 2.441 5 S HA 0.108 4.605 4.470 0.046 0.000 0.187 5 S C -1.086 173.571 174.600 0.095 0.000 0.917 5 S CA -0.087 58.152 58.200 0.066 0.000 1.078 5 S CB 1.022 64.271 63.200 0.082 0.000 1.379 5 S HN 0.054 8.394 8.310 0.050 0.000 0.399 6 S N 2.562 118.302 115.700 0.066 0.000 2.634 6 S HA 0.221 4.758 4.470 0.112 0.000 0.296 6 S C -0.223 174.397 174.600 0.033 0.000 1.104 6 S CA -0.465 57.778 58.200 0.071 0.000 0.920 6 S CB 2.257 65.496 63.200 0.065 0.000 1.111 6 S HN -0.077 8.259 8.310 0.043 0.000 0.493 7 G N 1.492 110.306 108.800 0.023 0.000 2.375 7 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.663 7 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.663 7 G C -2.323 172.568 174.900 -0.015 0.000 1.391 7 G CA -0.023 45.077 45.100 -0.000 0.000 0.949 7 G HN 0.126 8.439 8.290 0.038 0.000 0.646 8 R N 1.994 122.484 120.500 -0.017 0.000 2.974 8 R HA -0.292 4.038 4.340 -0.017 0.000 0.258 8 R C 0.666 176.945 176.300 -0.034 0.000 0.892 8 R CA 0.130 56.216 56.100 -0.024 0.000 0.664 8 R CB -0.887 29.398 30.300 -0.026 0.000 1.478 8 R HN 0.284 8.546 8.270 -0.014 0.000 0.498 9 G N 2.618 111.407 108.800 -0.019 0.000 2.690 9 G HA2 -0.519 3.446 3.960 0.008 0.000 0.334 9 G HA3 -0.519 3.425 3.960 -0.027 0.000 0.334 9 G C -1.061 173.811 174.900 -0.048 0.000 1.250 9 G CA 0.350 45.439 45.100 -0.018 0.000 0.994 9 G HN 0.311 8.596 8.290 -0.007 0.000 0.549 10 R N -0.351 120.072 120.500 -0.129 0.000 2.080 10 R HA -0.357 3.742 4.340 -0.401 0.000 0.362 10 R C -1.671 174.411 176.300 -0.364 0.000 1.156 10 R CA 0.134 56.029 56.100 -0.341 0.000 0.964 10 R CB -0.441 29.659 30.300 -0.333 0.000 2.865 10 R HN 0.193 8.397 8.270 -0.110 0.000 0.490 11 Y N 0.321 120.628 120.300 0.011 0.000 2.507 11 Y HA -0.330 4.226 4.550 0.009 0.000 0.022 11 Y C -1.302 174.612 175.900 0.022 0.000 1.702 11 Y CA 0.391 58.499 58.100 0.012 0.000 1.419 11 Y CB -0.463 38.002 38.460 0.008 0.000 2.064 11 Y HN -0.078 7.980 8.280 -0.370 0.000 0.254 12 R N 1.583 122.190 120.500 0.177 0.000 2.754 12 R HA 0.133 4.548 4.340 0.125 0.000 0.255 12 R C -1.264 175.102 176.300 0.110 0.000 1.723 12 R CA -0.262 55.911 56.100 0.122 0.000 1.596 12 R CB -0.410 29.943 30.300 0.088 0.000 1.424 12 R HN 0.237 8.625 8.270 0.197 0.000 0.662 13 Q N 0.672 120.537 119.800 0.110 0.000 2.472 13 Q HA 0.070 4.433 4.340 0.038 0.000 0.281 13 Q C -2.285 173.754 176.000 0.065 0.000 0.997 13 Q CA -1.028 54.793 55.803 0.031 0.000 0.828 13 Q CB 1.701 30.405 28.738 -0.057 0.000 1.443 13 Q HN -0.426 7.925 8.270 0.135 0.000 0.390 14 Y N -2.048 118.285 120.300 0.054 0.000 2.446 14 Y HA 0.291 4.880 4.550 0.066 0.000 0.345 14 Y C -1.584 174.341 175.900 0.043 0.000 0.984 14 Y CA -0.912 57.223 58.100 0.059 0.000 1.058 14 Y CB 1.699 40.203 38.460 0.073 0.000 1.220 14 Y HN -0.041 7.873 8.280 -0.610 0.000 0.455 15 N N 1.934 120.684 118.700 0.083 0.000 2.503 15 N HA 0.048 4.748 4.740 -0.067 0.000 0.267 15 N C 0.783 176.397 175.510 0.173 0.000 1.214 15 N CA -0.112 52.962 53.050 0.041 0.000 0.959 15 N CB 1.360 39.880 38.487 0.056 0.000 1.142 15 N HN 0.216 8.700 8.380 0.174 0.000 0.455 16 S N 1.341 117.106 115.700 0.109 0.000 2.465 16 S HA -0.363 4.269 4.470 0.271 0.000 0.241 16 S C 1.383 176.063 174.600 0.134 0.000 1.000 16 S CA 3.269 61.564 58.200 0.160 0.000 0.964 16 S CB 0.012 63.265 63.200 0.087 0.000 0.763 16 S HN 0.576 8.905 8.310 0.032 0.000 0.512 17 E N 1.351 121.617 120.200 0.109 0.000 2.028 17 E HA -0.222 4.168 4.350 0.066 0.000 0.190 17 E C 1.953 178.618 176.600 0.109 0.000 0.984 17 E CA 2.534 58.987 56.400 0.088 0.000 0.800 17 E CB -0.259 29.483 29.700 0.071 0.000 0.758 17 E HN 0.136 8.502 8.360 0.099 0.053 0.448 18 I N -0.477 120.189 120.570 0.160 0.000 2.264 18 I HA -0.373 3.918 4.170 0.203 0.000 0.248 18 I C 2.140 178.331 176.117 0.125 0.000 1.111 18 I CA 2.620 64.040 61.300 0.202 0.000 1.382 18 I CB -0.784 37.377 38.000 0.268 0.000 1.060 18 I HN -0.752 7.477 8.210 0.171 0.083 0.418 19 L N -0.520 120.771 121.223 0.114 0.000 2.042 19 L HA -0.370 3.825 4.340 -0.242 0.000 0.210 19 L C 1.671 178.475 176.870 -0.110 0.000 1.076 19 L CA 3.767 58.560 54.840 -0.078 0.000 0.749 19 L CB -0.479 41.579 42.059 -0.001 0.000 0.893 19 L HN -0.233 8.125 8.230 0.246 0.019 0.432 20 E N -2.071 118.108 120.200 -0.036 0.000 2.110 20 E HA -0.433 3.875 4.350 -0.070 0.000 0.193 20 E C 2.364 178.906 176.600 -0.096 0.000 0.988 20 E CA 3.039 59.407 56.400 -0.054 0.000 0.804 20 E CB -0.607 29.087 29.700 -0.009 0.000 0.745 20 E HN -0.530 7.731 8.360 0.024 0.114 0.458 21 E N -0.390 119.766 120.200 -0.073 0.000 2.021 21 E HA -0.340 4.001 4.350 -0.016 0.000 0.200 21 E C 2.297 178.654 176.600 -0.405 0.000 1.015 21 E CA 2.975 59.330 56.400 -0.076 0.000 0.824 21 E CB -0.546 29.255 29.700 0.169 0.000 0.762 21 E HN -0.699 7.653 8.360 -0.013 0.000 0.454 22 A N -2.819 119.497 122.820 -0.841 0.000 2.125 22 A HA -0.192 2.846 4.320 -2.137 0.000 0.219 22 A C 2.455 179.689 177.584 -0.582 0.000 1.156 22 A CA 2.524 53.775 52.037 -1.310 0.000 0.671 22 A CB -0.730 17.609 19.000 -1.102 0.000 0.794 22 A HN -0.349 7.467 8.150 -0.556 0.000 0.459 23 I N -0.622 119.732 120.570 -0.361 0.000 2.296 23 I HA -0.488 3.548 4.170 -0.223 0.000 0.242 23 I C 1.436 177.448 176.117 -0.176 0.000 1.087 23 I CA 3.496 64.661 61.300 -0.226 0.000 1.393 23 I CB 0.206 38.106 38.000 -0.166 0.000 1.093 23 I HN -0.595 7.229 8.210 -0.335 0.185 0.421 24 S N 1.042 116.653 115.700 -0.148 0.000 2.374 24 S HA -0.358 4.066 4.470 -0.076 0.000 0.227 24 S C 2.342 176.894 174.600 -0.081 0.000 1.037 24 S CA 4.477 62.621 58.200 -0.092 0.000 1.024 24 S CB -0.106 63.058 63.200 -0.060 0.000 0.861 24 S HN -0.019 8.197 8.310 -0.156 0.000 0.456 25 V N -1.392 118.461 119.914 -0.101 0.000 2.231 25 V HA -0.484 3.631 4.120 -0.008 0.000 0.248 25 V C 1.560 177.620 176.094 -0.057 0.000 1.054 25 V CA 3.768 66.038 62.300 -0.049 0.000 1.015 25 V CB -0.729 31.092 31.823 -0.004 0.000 0.638 25 V HN 0.204 8.296 8.190 -0.164 0.000 0.444 26 V N 0.158 120.013 119.914 -0.099 0.000 2.287 26 V HA -0.396 3.908 4.120 -0.059 -0.219 0.248 26 V C 3.229 179.284 176.094 -0.066 0.000 1.053 26 V CA 3.568 65.817 62.300 -0.084 0.000 1.027 26 V CB -0.633 31.117 31.823 -0.122 0.000 0.646 26 V HN -0.697 7.398 8.190 -0.158 0.000 0.447 27 M N -0.107 119.450 119.600 -0.073 0.000 2.065 27 M HA -0.447 3.999 4.480 -0.056 0.000 0.259 27 M C 1.891 178.167 176.300 -0.040 0.000 1.069 27 M CA 3.494 58.760 55.300 -0.057 0.000 1.110 27 M CB 0.037 32.600 32.600 -0.061 0.000 1.328 27 M HN 0.317 8.552 8.290 -0.092 0.000 0.405 28 S N -4.783 110.896 115.700 -0.035 0.000 2.537 28 S HA -0.212 4.246 4.470 -0.019 0.000 0.240 28 S C 0.498 175.088 174.600 -0.015 0.000 0.981 28 S CA 1.322 59.509 58.200 -0.021 0.000 0.948 28 S CB 0.267 63.459 63.200 -0.015 0.000 0.759 28 S HN -0.078 8.208 8.310 -0.041 0.000 0.531 29 G N -0.901 107.887 108.800 -0.019 0.000 2.136 29 G HA2 -0.305 3.706 3.960 -0.016 0.000 0.242 29 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.242 29 G C 0.648 175.547 174.900 -0.003 0.000 0.989 29 G CA 0.454 45.546 45.100 -0.012 0.000 0.682 29 G HN -0.374 7.683 8.290 -0.028 0.216 0.522 30 K N -0.800 119.600 120.400 0.001 0.000 2.148 30 K HA -0.175 4.155 4.320 0.016 0.000 0.204 30 K C -0.486 176.127 176.600 0.022 0.000 1.050 30 K CA 1.161 57.458 56.287 0.017 0.000 0.942 30 K CB 0.334 32.853 32.500 0.032 0.000 0.724 30 K HN 0.514 8.653 8.250 -0.008 0.107 0.446 31 M N -8.137 111.470 119.600 0.012 0.000 3.815 31 M HA 0.277 4.765 4.480 0.015 0.000 0.347 31 M C -2.122 174.173 176.300 -0.009 0.000 1.626 31 M CA -0.388 54.919 55.300 0.013 0.000 0.844 31 M CB 2.188 34.810 32.600 0.037 0.000 2.202 31 M HN -0.920 7.349 8.290 -0.003 0.020 0.467 32 S N -2.712 112.982 115.700 -0.010 0.000 2.759 32 S HA 0.360 4.806 4.470 -0.040 0.000 0.310 32 S C 0.545 175.109 174.600 -0.061 0.000 1.123 32 S CA -1.891 56.292 58.200 -0.029 0.000 0.959 32 S CB 2.328 65.524 63.200 -0.006 0.000 1.172 32 S HN -0.117 8.195 8.310 0.005 0.000 0.539 33 V N 1.629 121.477 119.914 -0.111 0.000 2.231 33 V HA -0.488 3.496 4.120 -0.228 0.000 0.248 33 V C 1.953 177.906 176.094 -0.234 0.000 1.054 33 V CA 4.751 66.905 62.300 -0.243 0.000 1.015 33 V CB -0.083 31.523 31.823 -0.363 0.000 0.638 33 V HN 0.353 8.490 8.190 -0.089 0.000 0.444 34 S N -2.017 113.638 115.700 -0.075 0.000 2.370 34 S HA -0.345 4.466 4.470 0.284 -0.171 0.226 34 S C 2.356 177.004 174.600 0.081 0.000 1.033 34 S CA 3.367 61.650 58.200 0.138 0.000 1.011 34 S CB -0.551 62.789 63.200 0.233 0.000 0.852 34 S HN 0.005 8.306 8.310 -0.014 0.000 0.457 35 K N 1.062 121.490 120.400 0.047 0.000 1.965 35 K HA -0.268 4.088 4.320 0.060 0.000 0.214 35 K C 2.064 178.708 176.600 0.073 0.000 1.046 35 K CA 2.953 59.273 56.287 0.054 0.000 0.944 35 K CB -0.071 32.455 32.500 0.044 0.000 0.726 35 K HN -0.870 7.385 8.250 0.029 0.013 0.441 36 A N -0.814 122.046 122.820 0.067 0.000 1.948 36 A HA -0.342 4.170 4.320 0.321 0.000 0.220 36 A C 1.994 179.662 177.584 0.139 0.000 1.177 36 A CA 2.906 55.032 52.037 0.148 0.000 0.636 36 A CB -1.065 17.911 19.000 -0.040 0.000 0.815 36 A HN -0.342 7.825 8.150 0.030 0.000 0.449 37 Q N -1.300 118.512 119.800 0.019 0.000 2.047 37 Q HA -0.440 3.886 4.340 -0.024 0.000 0.211 37 Q C 1.947 178.003 176.000 0.093 0.000 1.005 37 Q CA 3.633 59.448 55.803 0.021 0.000 0.866 37 Q CB -0.444 28.299 28.738 0.008 0.000 0.938 37 Q HN 0.382 8.630 8.270 -0.037 0.000 0.414 38 S N -1.012 114.746 115.700 0.097 0.000 2.387 38 S HA -0.191 4.328 4.470 0.083 0.000 0.226 38 S C 2.196 176.845 174.600 0.082 0.000 1.026 38 S CA 2.667 60.918 58.200 0.085 0.000 0.972 38 S CB -0.175 63.066 63.200 0.070 0.000 0.814 38 S HN -0.628 7.737 8.310 0.091 0.000 0.477 39 I N 1.167 121.799 120.570 0.104 0.000 2.179 39 I HA -0.363 3.795 4.170 -0.019 0.000 0.242 39 I C 0.994 177.085 176.117 -0.044 0.000 1.088 39 I CA 3.434 64.747 61.300 0.022 0.000 1.357 39 I CB 0.150 38.165 38.000 0.025 0.000 1.051 39 I HN -0.653 7.565 8.210 0.135 0.072 0.409 40 Y N -4.419 115.884 120.300 0.005 0.000 2.510 40 Y HA -0.162 4.403 4.550 0.025 0.000 0.273 40 Y C 0.055 175.980 175.900 0.042 0.000 1.119 40 Y CA 0.427 58.535 58.100 0.013 0.000 1.286 40 Y CB 1.266 39.714 38.460 -0.020 0.000 1.061 40 Y HN -0.129 8.404 8.280 0.422 0.000 0.542 41 G N -1.554 107.350 108.800 0.174 0.000 2.149 41 G HA2 -0.351 3.682 3.960 0.122 0.000 0.235 41 G HA3 -0.351 3.705 3.960 0.160 0.000 0.235 41 G C -0.756 174.247 174.900 0.172 0.000 1.018 41 G CA 0.028 45.220 45.100 0.153 0.000 0.728 41 G HN -0.368 8.023 8.290 0.167 0.000 0.508 42 I N 0.422 121.034 120.570 0.070 0.000 2.440 42 I HA 0.202 4.297 4.170 -0.125 0.000 0.294 42 I C -1.884 174.233 176.117 -0.001 0.000 0.995 42 I CA -3.747 57.488 61.300 -0.109 0.000 1.306 42 I CB -0.248 37.557 38.000 -0.325 0.000 1.407 42 I HN -0.390 7.867 8.210 0.079 0.000 0.501 43 P HA 0.112 4.594 4.420 0.104 0.000 0.268 43 P C 0.178 177.517 177.300 0.065 0.000 1.205 43 P CA -0.435 62.714 63.100 0.082 0.000 0.771 43 P CB 0.818 32.582 31.700 0.107 0.000 0.858 44 H N 5.441 124.513 119.070 0.004 0.000 2.319 44 H HA -0.455 4.094 4.556 -0.012 0.000 0.299 44 H C 1.951 177.282 175.328 0.005 0.000 1.092 44 H CA 5.254 61.301 56.048 -0.000 0.000 1.302 44 H CB 0.283 30.050 29.762 0.008 0.000 1.373 44 H HN 0.586 8.991 8.280 0.208 0.000 0.497 45 S N -2.484 113.340 115.700 0.206 0.000 2.400 45 S HA -0.291 4.293 4.470 0.189 0.000 0.232 45 S C 2.204 176.855 174.600 0.086 0.000 1.025 45 S CA 3.503 61.786 58.200 0.139 0.000 0.993 45 S CB -0.336 62.910 63.200 0.077 0.000 0.808 45 S HN 0.213 8.636 8.310 0.188 0.000 0.478 46 T N 5.715 120.300 114.554 0.051 0.000 2.639 46 T HA -0.282 4.093 4.350 0.043 0.000 0.261 46 T C 1.580 176.306 174.700 0.043 0.000 1.053 46 T CA 3.847 65.971 62.100 0.040 0.000 1.158 46 T CB 0.005 68.882 68.868 0.015 0.000 0.863 46 T HN -0.928 7.327 8.240 0.055 0.018 0.413 47 L N 1.639 122.819 121.223 -0.072 0.000 2.013 47 L HA -0.463 3.785 4.340 -0.154 0.000 0.212 47 L C 1.054 177.863 176.870 -0.102 0.000 1.073 47 L CA 3.835 58.590 54.840 -0.141 0.000 0.753 47 L CB -0.288 41.636 42.059 -0.225 0.000 0.890 47 L HN 0.158 8.335 8.230 -0.088 0.000 0.432 48 E N -1.362 118.782 120.200 -0.093 0.000 2.013 48 E HA -0.539 3.746 4.350 -0.109 0.000 0.202 48 E C 1.698 178.317 176.600 0.032 0.000 1.018 48 E CA 3.538 59.910 56.400 -0.046 0.000 0.834 48 E CB -0.202 29.520 29.700 0.037 0.000 0.770 48 E HN 0.127 8.425 8.360 -0.103 0.000 0.459 49 Y N 0.242 120.520 120.300 -0.036 0.000 2.069 49 Y HA -0.453 4.088 4.550 -0.015 0.000 0.278 49 Y C 1.888 177.765 175.900 -0.039 0.000 1.175 49 Y CA 3.720 61.806 58.100 -0.024 0.000 1.134 49 Y CB -0.038 38.417 38.460 -0.008 0.000 0.965 49 Y HN -0.749 7.667 8.280 0.226 0.000 0.498 50 K N -2.500 117.919 120.400 0.032 0.000 2.097 50 K HA -0.362 3.803 4.320 -0.258 0.000 0.205 50 K C 2.576 179.077 176.600 -0.164 0.000 1.050 50 K CA 2.343 58.574 56.287 -0.094 0.000 0.938 50 K CB -0.547 31.973 32.500 0.033 0.000 0.718 50 K HN 0.091 8.469 8.250 0.213 0.000 0.442 51 V N 0.363 120.197 119.914 -0.132 0.000 2.255 51 V HA -0.536 3.509 4.120 -0.125 0.000 0.247 51 V C 1.625 177.635 176.094 -0.140 0.000 1.051 51 V CA 4.870 67.093 62.300 -0.129 0.000 1.018 51 V CB -0.226 31.527 31.823 -0.117 0.000 0.641 51 V HN 0.440 8.567 8.190 -0.104 0.000 0.445 52 K N -2.878 117.432 120.400 -0.151 0.000 2.504 52 K HA -0.335 3.921 4.320 -0.108 0.000 0.195 52 K C 1.019 177.493 176.600 -0.210 0.000 1.036 52 K CA 2.815 59.015 56.287 -0.146 0.000 0.984 52 K CB -0.478 31.961 32.500 -0.102 0.000 0.788 52 K HN -0.353 7.817 8.250 -0.134 0.000 0.488 53 E N -1.064 118.947 120.200 -0.313 0.000 2.083 53 E HA -0.016 4.158 4.350 -0.294 0.000 0.193 53 E C 2.361 178.844 176.600 -0.195 0.000 0.950 53 E CA 1.297 57.494 56.400 -0.338 0.000 0.849 53 E CB 0.685 30.009 29.700 -0.627 0.000 0.827 53 E HN -0.338 7.649 8.360 -0.338 0.170 0.465 54 R N -0.487 119.912 120.500 -0.168 0.000 2.200 54 R HA -0.260 4.024 4.340 -0.093 0.000 0.234 54 R C 2.837 179.085 176.300 -0.088 0.000 1.127 54 R CA 1.935 57.970 56.100 -0.108 0.000 0.989 54 R CB -0.441 29.802 30.300 -0.096 0.000 0.869 54 R HN 0.202 8.245 8.270 -0.198 0.108 0.459 55 L N -2.929 118.237 121.223 -0.094 0.000 2.351 55 L HA -0.251 4.050 4.340 -0.064 0.000 0.220 55 L C 0.906 177.740 176.870 -0.061 0.000 1.127 55 L CA 1.797 56.593 54.840 -0.073 0.000 0.786 55 L CB 0.245 42.260 42.059 -0.074 0.000 0.914 55 L HN -0.051 8.079 8.230 -0.116 0.031 0.443 56 G N -4.448 104.312 108.800 -0.066 0.000 2.148 56 G HA2 -0.214 3.716 3.960 -0.050 0.000 0.120 56 G HA3 -0.214 3.721 3.960 -0.042 0.000 0.120 56 G C 0.780 175.650 174.900 -0.049 0.000 1.034 56 G CA -0.347 44.722 45.100 -0.051 0.000 0.710 56 G HN -0.188 7.898 8.290 -0.084 0.153 0.495 57 T N -0.293 114.224 114.554 -0.062 0.000 2.962 57 T HA -0.244 4.082 4.350 -0.041 0.000 0.270 57 T C 0.883 175.556 174.700 -0.045 0.000 1.088 57 T CA 2.529 64.597 62.100 -0.053 0.000 1.127 57 T CB 0.277 69.103 68.868 -0.070 0.000 0.883 57 T HN -0.509 7.683 8.240 -0.081 0.000 0.493 58 L N -1.326 119.867 121.223 -0.050 0.000 2.191 58 L HA -0.221 4.098 4.340 -0.034 0.000 0.212 58 L C 0.200 177.056 176.870 -0.023 0.000 1.103 58 L CA 1.748 56.566 54.840 -0.037 0.000 0.769 58 L CB -0.134 41.901 42.059 -0.041 0.000 0.908 58 L HN -0.374 7.773 8.230 -0.064 0.045 0.438 59 K N -1.348 119.038 120.400 -0.022 0.000 2.143 59 K HA -0.010 4.303 4.320 -0.012 0.000 0.272 59 K C -0.565 176.027 176.600 -0.014 0.000 1.001 59 K CA -0.509 55.769 56.287 -0.016 0.000 0.915 59 K CB 0.742 33.233 32.500 -0.016 0.000 1.047 59 K HN -0.737 7.457 8.250 -0.028 0.039 0.458 60 N N 1.731 120.425 118.700 -0.009 0.000 2.686 60 N HA -0.265 4.472 4.740 -0.005 0.000 0.261 60 N C -1.799 173.707 175.510 -0.007 0.000 1.001 60 N CA 0.167 53.213 53.050 -0.007 0.000 0.764 60 N CB -1.730 36.753 38.487 -0.007 0.000 0.898 60 N HN 0.388 8.763 8.380 -0.008 0.000 0.544 61 P HA 0.256 4.781 4.420 -0.009 -0.111 0.272 61 P C -1.628 175.672 177.300 0.000 0.000 1.240 61 P CA -1.238 61.860 63.100 -0.004 0.000 0.791 61 P CB 0.153 31.852 31.700 -0.001 0.000 0.978 62 P HA 0.048 4.470 4.420 0.003 0.000 0.277 62 P C -1.266 176.040 177.300 0.009 0.000 1.354 62 P CA -0.099 63.004 63.100 0.005 0.000 0.891 62 P CB -0.323 31.381 31.700 0.006 0.000 1.058 63 K N 4.148 124.553 120.400 0.007 0.000 2.705 63 K HA 0.221 4.547 4.320 0.010 0.000 0.238 63 K C -0.767 175.836 176.600 0.006 0.000 0.996 63 K CA 0.647 56.939 56.287 0.008 0.000 1.007 63 K CB 0.646 33.152 32.500 0.010 0.000 1.206 63 K HN 0.226 8.479 8.250 0.005 0.000 0.488 64 K N 1.967 122.371 120.400 0.006 0.000 2.988 64 K HA 0.078 4.401 4.320 0.005 0.000 0.198 64 K C -0.425 176.178 176.600 0.005 0.000 1.634 64 K CA 0.496 56.786 56.287 0.005 0.000 1.307 64 K CB 0.846 33.349 32.500 0.004 0.000 1.949 64 K HN 0.154 8.409 8.250 0.008 0.000 0.596 65 K N 0.914 121.317 120.400 0.006 0.000 2.502 65 K HA 0.286 4.610 4.320 0.006 0.000 0.257 65 K C -1.430 175.175 176.600 0.008 0.000 0.938 65 K CA -0.172 56.118 56.287 0.006 0.000 0.819 65 K CB 1.491 33.995 32.500 0.005 0.000 1.333 65 K HN -0.275 7.979 8.250 0.007 0.000 0.434 66 M N 1.916 121.521 119.600 0.008 0.000 2.721 66 M HA 0.245 4.730 4.480 0.009 0.000 0.271 66 M C -1.406 174.899 176.300 0.007 0.000 1.259 66 M CA -0.346 54.959 55.300 0.009 0.000 0.835 66 M CB 3.529 36.135 32.600 0.011 0.000 1.689 66 M HN -0.159 8.135 8.290 0.007 0.000 0.470 67 K N 2.128 122.532 120.400 0.007 0.000 2.834 67 K HA 0.245 4.569 4.320 0.006 0.000 0.259 67 K C -2.255 174.349 176.600 0.006 0.000 1.158 67 K CA 0.151 56.442 56.287 0.006 0.000 1.068 67 K CB 0.967 33.470 32.500 0.005 0.000 1.324 67 K HN 0.159 8.414 8.250 0.008 0.000 0.552 68 L N 2.208 123.435 121.223 0.007 0.000 2.600 68 L HA 0.503 4.846 4.340 0.005 0.000 0.257 68 L C -1.128 175.745 176.870 0.005 0.000 1.048 68 L CA -0.576 54.268 54.840 0.006 0.000 0.869 68 L CB 2.601 44.665 42.059 0.008 0.000 1.482 68 L HN -0.211 8.023 8.230 0.007 0.000 0.408 69 M N -0.235 119.368 119.600 0.004 0.000 2.803 69 M HA 0.514 4.996 4.480 0.003 0.000 0.283 69 M C -1.202 175.099 176.300 0.002 0.000 1.149 69 M CA -0.697 54.604 55.300 0.002 0.000 0.852 69 M CB 2.634 35.234 32.600 0.001 0.000 1.731 69 M HN 0.222 8.515 8.290 0.004 0.000 0.483 70 R N 0.000 120.499 120.500 -0.001 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 70 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 70 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 70 R HN 0.000 8.269 8.270 -0.002 0.000 0.535