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 2d35_1_A DATA FIRST_RESID 1 DATA SEQUENCE TEPAPPEHAI KMDSFRDVWM LRGKYVAFVL MGESFLRSPA FTVPESAQRW DATA SEQUENCE ANQIRQEGEV TE 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 T HA 0.000 4.369 4.350 0.032 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.116 62.100 0.026 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 E N 3.779 123.997 120.200 0.029 0.000 2.280 2 E HA 0.218 4.581 4.350 0.021 0.000 0.264 2 E C -1.774 174.841 176.600 0.026 0.000 1.064 2 E CA -1.628 54.788 56.400 0.026 0.000 0.900 2 E CB 0.370 30.087 29.700 0.028 0.000 1.123 2 E HN -0.110 8.271 8.360 0.035 0.000 0.418 3 P HA -0.132 4.297 4.420 0.015 0.000 0.250 3 P C -1.479 175.832 177.300 0.019 0.000 1.198 3 P CA 0.310 63.419 63.100 0.015 0.000 1.118 3 P CB -0.850 30.854 31.700 0.006 0.000 1.208 4 A N 7.112 129.949 122.820 0.028 0.000 2.404 4 A HA 0.135 4.482 4.320 0.045 0.000 0.273 4 A C -1.642 175.957 177.584 0.025 0.000 1.144 4 A CA -1.570 50.491 52.037 0.039 0.000 0.806 4 A CB -0.307 18.727 19.000 0.056 0.000 1.080 4 A HN 0.005 8.172 8.150 0.028 0.000 0.509 5 P HA 0.202 4.601 4.420 -0.035 0.000 0.269 5 P C -1.489 175.809 177.300 -0.002 0.000 1.252 5 P CA -1.275 61.809 63.100 -0.026 0.000 0.780 5 P CB 0.180 31.825 31.700 -0.092 0.000 0.829 6 P HA -0.030 4.416 4.420 0.043 0.000 0.242 6 P C -0.878 176.429 177.300 0.012 0.000 1.197 6 P CA 0.544 63.655 63.100 0.019 0.000 0.765 6 P CB 0.395 32.103 31.700 0.014 0.000 0.936 7 E N -1.296 118.884 120.200 -0.033 0.000 2.145 7 E HA 0.120 4.465 4.350 -0.008 0.000 0.270 7 E C -1.265 175.288 176.600 -0.080 0.000 0.906 7 E CA -0.377 55.993 56.400 -0.050 0.000 0.761 7 E CB 0.027 29.676 29.700 -0.085 0.000 1.116 7 E HN -0.082 8.158 8.360 -0.064 0.082 0.408 8 H N 5.017 124.066 119.070 -0.036 0.000 3.582 8 H HA 0.023 4.542 4.556 -0.062 0.000 0.110 8 H C -1.712 173.585 175.328 -0.053 0.000 1.280 8 H CA 0.641 56.658 56.048 -0.052 0.000 1.036 8 H CB 1.781 31.507 29.762 -0.060 0.000 0.848 8 H HN 0.359 8.683 8.280 0.072 0.000 0.182 9 A N 0.475 123.375 122.820 0.133 0.000 2.337 9 A HA 0.232 4.550 4.320 -0.002 0.000 0.331 9 A C -1.004 176.631 177.584 0.086 0.000 1.137 9 A CA -0.854 51.227 52.037 0.074 0.000 0.807 9 A CB 1.704 20.778 19.000 0.123 0.000 1.250 9 A HN -0.073 8.179 8.150 0.170 0.000 0.468 10 I N 0.757 121.378 120.570 0.086 0.000 2.537 10 I HA 0.073 4.316 4.170 0.121 0.000 0.276 10 I C -1.165 175.113 176.117 0.267 0.000 1.063 10 I CA -0.545 60.837 61.300 0.137 0.000 1.144 10 I CB 0.807 38.861 38.000 0.090 0.000 1.252 10 I HN 0.103 8.338 8.210 0.042 0.000 0.480 11 K N 5.616 126.147 120.400 0.219 0.000 2.183 11 K HA 0.137 4.787 4.320 0.280 -0.161 0.272 11 K C -1.305 175.364 176.600 0.115 0.000 1.113 11 K CA 0.128 56.536 56.287 0.202 0.000 0.949 11 K CB -0.779 31.817 32.500 0.161 0.000 1.365 11 K HN 0.173 8.527 8.250 0.173 0.000 0.420 12 M N 4.625 124.270 119.600 0.076 0.000 2.935 12 M HA -0.109 4.392 4.480 0.034 0.000 0.213 12 M C 0.491 176.719 176.300 -0.120 0.000 1.427 12 M CA 1.572 56.876 55.300 0.007 0.000 1.367 12 M CB 0.871 33.519 32.600 0.080 0.000 1.038 12 M HN 0.003 8.366 8.290 0.122 0.000 0.547 13 D N -1.132 119.073 120.400 -0.325 0.000 2.110 13 D HA -0.131 4.426 4.640 -0.139 0.000 0.202 13 D C 0.457 176.571 176.300 -0.310 0.000 0.975 13 D CA 1.562 55.379 54.000 -0.305 0.000 0.839 13 D CB 0.352 40.956 40.800 -0.327 0.000 0.996 13 D HN 0.014 8.103 8.370 -0.469 0.000 0.464 14 S N -2.547 112.784 115.700 -0.615 0.000 2.514 14 S HA 0.019 4.429 4.470 -0.101 0.000 0.193 14 S C -2.088 172.422 174.600 -0.149 0.000 0.790 14 S CA -0.046 58.003 58.200 -0.251 0.000 0.958 14 S CB -0.404 62.803 63.200 0.011 0.000 1.696 14 S HN -0.215 7.302 8.310 -1.320 0.000 0.514 15 F N 0.328 120.374 119.950 0.160 0.000 2.436 15 F HA 0.295 4.991 4.527 0.282 0.000 0.340 15 F C -1.317 174.635 175.800 0.254 0.000 1.113 15 F CA -2.212 55.941 58.000 0.255 0.000 1.022 15 F CB 1.571 40.717 39.000 0.243 0.000 1.128 15 F HN -0.507 7.661 8.300 -0.221 0.000 0.466 16 R N 0.432 121.205 120.500 0.455 0.000 2.572 16 R HA 0.249 4.792 4.340 0.338 0.000 0.273 16 R C -2.335 174.044 176.300 0.132 0.000 1.168 16 R CA -0.589 55.683 56.100 0.287 0.000 1.021 16 R CB 2.812 33.218 30.300 0.177 0.000 1.249 16 R HN 0.021 8.558 8.270 0.444 0.000 0.423 17 D N 1.661 122.195 120.400 0.223 0.000 2.398 17 D HA -0.089 4.442 4.640 -0.182 0.000 0.264 17 D C -1.022 175.296 176.300 0.030 0.000 1.263 17 D CA -0.627 53.408 54.000 0.059 0.000 1.037 17 D CB 0.828 41.696 40.800 0.113 0.000 1.101 17 D HN 0.086 8.636 8.370 0.301 0.000 0.551 18 V N -1.095 118.815 119.914 -0.007 0.000 2.769 18 V HA 0.216 4.428 4.120 0.153 0.000 0.312 18 V C -0.444 175.692 176.094 0.070 0.000 1.061 18 V CA -1.985 60.355 62.300 0.068 0.000 0.931 18 V CB 2.297 34.130 31.823 0.018 0.000 1.010 18 V HN 0.093 8.172 8.190 -0.053 0.079 0.433 19 W N 7.727 129.011 121.300 -0.028 0.000 2.497 19 W HA -0.022 4.619 4.660 -0.032 0.000 0.354 19 W C -0.866 175.641 176.519 -0.020 0.000 1.111 19 W CA 1.164 58.494 57.345 -0.024 0.000 1.510 19 W CB -0.939 28.513 29.460 -0.014 0.000 1.466 19 W HN 0.329 8.756 8.180 0.413 0.000 0.409 20 M N 5.268 124.870 119.600 0.003 0.000 1.333 20 M HA -0.148 4.353 4.480 0.035 0.000 0.171 20 M C -1.725 174.549 176.300 -0.042 0.000 1.157 20 M CA 1.072 56.380 55.300 0.013 0.000 0.573 20 M CB 0.881 33.508 32.600 0.045 0.000 1.696 20 M HN -0.028 8.173 8.290 -0.148 0.000 0.651 21 L N 0.645 121.840 121.223 -0.047 0.000 2.722 21 L HA 0.077 4.371 4.340 -0.077 0.000 0.329 21 L C -2.004 174.845 176.870 -0.035 0.000 1.257 21 L CA 1.147 55.958 54.840 -0.049 0.000 0.742 21 L CB 0.553 42.597 42.059 -0.025 0.000 1.054 21 L HN -0.145 8.065 8.230 -0.032 0.000 0.528 22 R N -0.967 119.507 120.500 -0.044 0.000 3.006 22 R HA 0.196 4.527 4.340 -0.016 0.000 0.261 22 R C -2.082 174.185 176.300 -0.056 0.000 1.113 22 R CA -0.832 55.248 56.100 -0.034 0.000 0.973 22 R CB 3.917 34.199 30.300 -0.030 0.000 1.341 22 R HN -0.407 7.826 8.270 -0.062 0.000 0.437 23 G N -1.179 107.552 108.800 -0.116 0.000 2.169 23 G HA2 -0.012 3.775 3.960 -0.256 0.000 0.286 23 G HA3 -0.012 3.811 3.960 -0.229 0.000 0.286 23 G C -2.736 171.751 174.900 -0.688 0.000 1.742 23 G CA 0.136 45.048 45.100 -0.313 0.000 0.904 23 G HN -0.016 8.213 8.290 -0.101 0.000 0.735 24 K N 3.477 123.441 120.400 -0.728 0.000 2.123 24 K HA 0.997 5.258 4.320 -0.456 -0.214 0.259 24 K C -1.240 174.843 176.600 -0.862 0.000 0.960 24 K CA -2.244 53.681 56.287 -0.605 0.000 0.872 24 K CB 3.205 35.566 32.500 -0.232 0.000 1.079 24 K HN -0.301 7.643 8.250 -0.511 0.000 0.440 25 Y N -1.442 118.909 120.300 0.085 0.000 2.307 25 Y HA 0.120 4.846 4.550 0.292 0.000 0.323 25 Y C -1.800 174.158 175.900 0.098 0.000 1.100 25 Y CA -1.029 57.148 58.100 0.129 0.000 1.140 25 Y CB 2.014 40.427 38.460 -0.078 0.000 1.159 25 Y HN -0.116 8.197 8.280 -0.074 -0.077 0.436 26 V N 3.456 123.554 119.914 0.307 0.000 2.577 26 V HA 0.321 4.396 4.120 -0.075 0.000 0.303 26 V C -2.518 173.473 176.094 -0.172 0.000 1.042 26 V CA -2.520 59.767 62.300 -0.022 0.000 0.872 26 V CB 3.616 35.349 31.823 -0.149 0.000 0.998 26 V HN -0.122 8.331 8.190 0.437 0.000 0.423 27 A N 7.542 130.206 122.820 -0.260 0.000 2.337 27 A HA 0.452 4.671 4.320 -0.364 -0.117 0.331 27 A C -2.177 175.006 177.584 -0.669 0.000 1.137 27 A CA -1.484 50.388 52.037 -0.276 0.000 0.807 27 A CB 3.182 22.411 19.000 0.381 0.000 1.250 27 A HN -0.186 7.821 8.150 -0.239 0.000 0.468 28 F N -1.150 118.887 119.950 0.144 0.000 2.539 28 F HA 0.451 5.079 4.527 0.169 0.000 0.318 28 F C -0.414 175.456 175.800 0.117 0.000 1.135 28 F CA -1.566 56.506 58.000 0.120 0.000 0.915 28 F CB 2.774 41.797 39.000 0.038 0.000 1.176 28 F HN -0.021 8.301 8.300 0.037 0.000 0.440 29 V N 2.227 122.325 119.914 0.307 0.000 2.524 29 V HA 0.412 4.643 4.120 0.186 0.000 0.297 29 V C -2.343 173.891 176.094 0.235 0.000 1.035 29 V CA -0.744 61.694 62.300 0.229 0.000 0.867 29 V CB 1.534 33.482 31.823 0.207 0.000 1.004 29 V HN 0.260 8.659 8.190 0.348 0.000 0.426 30 L N 5.801 127.119 121.223 0.158 0.000 2.341 30 L HA 0.284 4.808 4.340 0.306 0.000 0.278 30 L C -0.447 176.506 176.870 0.138 0.000 1.005 30 L CA -0.354 54.581 54.840 0.158 0.000 0.818 30 L CB 1.902 43.961 42.059 -0.000 0.000 1.259 30 L HN 0.306 8.608 8.230 0.120 0.000 0.418 31 M N 3.641 123.345 119.600 0.174 0.000 2.768 31 M HA 0.379 4.913 4.480 0.089 0.000 0.274 31 M C 0.800 177.164 176.300 0.106 0.000 1.076 31 M CA -0.351 55.018 55.300 0.115 0.000 0.928 31 M CB 1.467 34.126 32.600 0.099 0.000 1.596 31 M HN -0.284 8.160 8.290 0.256 0.000 0.546 32 G N -1.482 107.363 108.800 0.076 0.000 3.440 32 G HA2 0.058 4.059 3.960 0.068 0.000 0.263 32 G HA3 0.058 4.047 3.960 0.048 0.000 0.263 32 G C -0.705 174.232 174.900 0.063 0.000 1.236 32 G CA 0.612 45.750 45.100 0.064 0.000 0.927 32 G HN 0.436 8.765 8.290 0.064 0.000 0.530 33 E N -1.942 118.305 120.200 0.079 0.000 2.768 33 E HA 0.129 4.512 4.350 0.054 0.000 0.267 33 E C -0.889 175.744 176.600 0.056 0.000 1.138 33 E CA 0.195 56.630 56.400 0.057 0.000 1.914 33 E CB 0.770 30.489 29.700 0.031 0.000 2.770 33 E HN -0.039 8.282 8.360 0.104 0.102 1.037 34 S N -0.209 115.522 115.700 0.053 0.000 2.632 34 S HA 0.402 4.810 4.470 -0.103 0.000 0.289 34 S C -2.065 172.595 174.600 0.100 0.000 1.115 34 S CA -0.542 57.645 58.200 -0.022 0.000 0.889 34 S CB 2.111 65.267 63.200 -0.073 0.000 1.116 34 S HN -0.342 8.006 8.310 0.064 0.000 0.486 35 F N -1.400 118.587 119.950 0.061 0.000 2.628 35 F HA 0.442 5.075 4.527 0.082 -0.057 0.309 35 F C -2.173 173.695 175.800 0.114 0.000 1.108 35 F CA -0.887 57.165 58.000 0.086 0.000 0.971 35 F CB 2.490 41.545 39.000 0.092 0.000 1.279 35 F HN -0.088 7.880 8.300 -0.553 0.000 0.441 36 L N 1.929 123.384 121.223 0.387 0.000 2.334 36 L HA 0.364 4.867 4.340 0.273 0.000 0.276 36 L C -1.274 175.885 176.870 0.482 0.000 1.014 36 L CA -0.939 54.122 54.840 0.368 0.000 0.815 36 L CB 3.206 45.449 42.059 0.306 0.000 1.268 36 L HN 0.059 8.515 8.230 0.378 0.000 0.428 37 R N 2.114 122.869 120.500 0.424 0.000 2.507 37 R HA 0.238 4.747 4.340 0.282 0.000 0.298 37 R C -1.341 175.032 176.300 0.122 0.000 1.087 37 R CA -0.563 55.721 56.100 0.308 0.000 0.917 37 R CB 1.664 32.178 30.300 0.357 0.000 1.173 37 R HN 0.233 8.730 8.270 0.377 0.000 0.472 38 S N 6.064 121.701 115.700 -0.106 0.000 2.508 38 S HA 0.452 4.714 4.470 -0.347 0.000 0.284 38 S C -1.775 172.600 174.600 -0.375 0.000 1.192 38 S CA -2.787 55.140 58.200 -0.455 0.000 1.070 38 S CB 1.015 63.435 63.200 -1.301 0.000 1.004 38 S HN 0.158 8.415 8.310 -0.089 0.000 0.493 39 P HA 0.001 4.326 4.420 -0.159 0.000 0.273 39 P C -1.714 175.398 177.300 -0.312 0.000 1.250 39 P CA -0.720 62.213 63.100 -0.278 0.000 0.793 39 P CB 0.773 32.298 31.700 -0.292 0.000 1.011 40 A N -1.244 121.465 122.820 -0.185 0.000 2.537 40 A HA -0.223 4.161 4.320 -0.046 -0.092 0.260 40 A C -0.559 176.942 177.584 -0.138 0.000 1.082 40 A CA 0.486 52.458 52.037 -0.108 0.000 0.765 40 A CB -0.254 18.706 19.000 -0.066 0.000 1.019 40 A HN 0.088 8.158 8.150 -0.133 0.000 0.507 41 F N 4.942 124.863 119.950 -0.048 0.000 2.294 41 F HA 0.243 4.739 4.527 -0.052 0.000 0.319 41 F C 0.486 176.331 175.800 0.074 0.000 1.107 41 F CA -0.464 57.529 58.000 -0.012 0.000 1.094 41 F CB 2.177 41.153 39.000 -0.039 0.000 1.508 41 F HN 0.788 9.069 8.300 0.181 0.128 0.506 42 T N -0.030 114.823 114.554 0.498 0.000 3.182 42 T HA 0.291 4.999 4.350 0.224 -0.224 0.277 42 T C -1.290 173.636 174.700 0.375 0.000 1.013 42 T CA -0.572 61.722 62.100 0.323 0.000 0.900 42 T CB 0.467 69.449 68.868 0.190 0.000 1.098 42 T HN 0.088 8.721 8.240 0.656 0.000 0.543 43 V N 1.662 121.757 119.914 0.302 0.000 2.623 43 V HA 0.459 4.536 4.120 -0.071 0.000 0.304 43 V C -2.067 173.489 176.094 -0.897 0.000 1.054 43 V CA -3.935 58.259 62.300 -0.178 0.000 0.882 43 V CB 2.665 34.337 31.823 -0.252 0.000 1.002 43 V HN -0.701 7.675 8.190 0.415 0.064 0.424 44 P HA -0.021 3.154 4.420 -2.075 0.000 0.222 44 P C 0.961 177.847 177.300 -0.690 0.000 1.153 44 P CA 1.764 64.007 63.100 -1.428 0.000 0.798 44 P CB 0.550 31.731 31.700 -0.865 0.000 0.796 45 E N 0.283 120.208 120.200 -0.458 0.000 2.007 45 E HA -0.324 3.889 4.350 -0.228 0.000 0.194 45 E C 2.485 178.913 176.600 -0.287 0.000 0.999 45 E CA 3.985 60.213 56.400 -0.286 0.000 0.811 45 E CB -0.878 28.701 29.700 -0.202 0.000 0.762 45 E HN 0.217 8.283 8.360 -0.440 0.030 0.450 46 S N -1.664 113.849 115.700 -0.313 0.000 2.419 46 S HA -0.276 4.101 4.470 -0.154 0.000 0.235 46 S C 1.503 175.957 174.600 -0.242 0.000 1.019 46 S CA 2.333 60.384 58.200 -0.248 0.000 0.982 46 S CB -0.479 62.513 63.200 -0.347 0.000 0.789 46 S HN -0.094 8.011 8.310 -0.342 0.000 0.490 47 A N 1.845 124.364 122.820 -0.501 0.000 1.841 47 A HA -0.408 3.556 4.320 -0.594 0.000 0.216 47 A C 1.527 178.753 177.584 -0.596 0.000 1.199 47 A CA 3.349 54.852 52.037 -0.888 0.000 0.621 47 A CB -1.189 16.716 19.000 -1.826 0.000 0.835 47 A HN -0.651 7.018 8.150 -0.580 0.133 0.445 48 Q N -1.024 118.541 119.800 -0.391 0.000 2.226 48 Q HA -0.300 4.316 4.340 0.459 0.000 0.204 48 Q C 2.399 178.455 176.000 0.093 0.000 0.975 48 Q CA 2.752 58.616 55.803 0.101 0.000 0.866 48 Q CB -0.165 28.630 28.738 0.094 0.000 0.915 48 Q HN -0.537 7.432 8.270 -0.502 0.000 0.440 49 R N 0.149 120.657 120.500 0.013 0.000 2.115 49 R HA -0.240 4.113 4.340 0.022 0.000 0.230 49 R C 2.210 178.567 176.300 0.094 0.000 1.111 49 R CA 3.736 59.856 56.100 0.033 0.000 0.976 49 R CB -0.067 30.228 30.300 -0.008 0.000 0.870 49 R HN -0.610 7.499 8.270 -0.074 0.116 0.445 50 W N 0.622 121.904 121.300 -0.030 0.000 2.380 50 W HA -0.307 4.363 4.660 0.017 0.000 0.317 50 W C 1.156 177.719 176.519 0.074 0.000 1.196 50 W CA 3.982 61.340 57.345 0.023 0.000 1.307 50 W CB 0.093 29.573 29.460 0.033 0.000 1.157 50 W HN 0.011 8.218 8.180 0.239 0.116 0.483 51 A N -2.406 120.669 122.820 0.425 0.000 1.908 51 A HA -0.516 4.007 4.320 0.338 0.000 0.218 51 A C 1.748 179.426 177.584 0.157 0.000 1.181 51 A CA 3.273 55.504 52.037 0.323 0.000 0.627 51 A CB -0.849 18.387 19.000 0.392 0.000 0.818 51 A HN -0.202 8.246 8.150 0.497 0.000 0.445 52 N N -2.366 116.412 118.700 0.130 0.000 2.120 52 N HA -0.343 4.440 4.740 0.071 0.000 0.188 52 N C 2.129 177.643 175.510 0.006 0.000 1.024 52 N CA 3.223 56.312 53.050 0.065 0.000 0.852 52 N CB -0.043 38.478 38.487 0.058 0.000 1.003 52 N HN -0.222 8.261 8.380 0.171 0.000 0.424 53 Q N 0.021 119.796 119.800 -0.043 0.000 2.061 53 Q HA -0.274 4.015 4.340 -0.084 0.000 0.204 53 Q C 2.741 178.673 176.000 -0.113 0.000 0.984 53 Q CA 3.033 58.767 55.803 -0.114 0.000 0.846 53 Q CB -0.358 28.240 28.738 -0.233 0.000 0.902 53 Q HN -0.397 7.779 8.270 -0.026 0.079 0.421 54 I N -1.944 118.560 120.570 -0.111 0.000 2.286 54 I HA -0.385 3.731 4.170 -0.089 0.000 0.245 54 I C 2.070 178.185 176.117 -0.002 0.000 1.104 54 I CA 2.159 63.421 61.300 -0.062 0.000 1.397 54 I CB -1.210 36.778 38.000 -0.020 0.000 1.072 54 I HN -0.569 7.571 8.210 -0.117 0.000 0.417 55 R N -0.405 120.110 120.500 0.025 0.000 2.083 55 R HA -0.297 4.071 4.340 0.046 0.000 0.237 55 R C 2.811 179.122 176.300 0.019 0.000 1.137 55 R CA 2.775 58.898 56.100 0.037 0.000 0.951 55 R CB -0.413 29.919 30.300 0.053 0.000 0.851 55 R HN 0.166 8.456 8.270 0.033 0.000 0.434 56 Q N -2.434 117.370 119.800 0.006 0.000 2.234 56 Q HA -0.180 4.163 4.340 0.005 0.000 0.206 56 Q C 1.461 177.457 176.000 -0.007 0.000 0.980 56 Q CA 2.452 58.255 55.803 -0.001 0.000 0.869 56 Q CB -0.561 28.171 28.738 -0.011 0.000 0.912 56 Q HN 0.199 8.360 8.270 0.003 0.111 0.436 57 E N -0.887 119.305 120.200 -0.013 0.000 2.170 57 E HA -0.053 4.288 4.350 -0.015 0.000 0.191 57 E C 0.565 177.165 176.600 -0.000 0.000 0.981 57 E CA 0.756 57.148 56.400 -0.014 0.000 0.830 57 E CB 0.951 30.634 29.700 -0.029 0.000 0.775 57 E HN -0.502 7.704 8.360 -0.017 0.145 0.470 58 G N 0.429 109.235 108.800 0.011 0.000 2.807 58 G HA2 0.083 4.055 3.960 0.019 0.000 0.316 58 G HA3 0.083 4.063 3.960 0.032 0.000 0.316 58 G C -1.371 173.542 174.900 0.021 0.000 0.900 58 G CA -0.683 44.430 45.100 0.022 0.000 1.499 58 G HN -0.490 7.695 8.290 0.011 0.112 0.484 59 E N 5.249 125.458 120.200 0.015 0.000 1.795 59 E HA -0.136 4.223 4.350 0.014 0.000 0.261 59 E C -0.225 176.385 176.600 0.017 0.000 1.238 59 E CA -0.404 56.004 56.400 0.014 0.000 1.001 59 E CB -0.765 28.941 29.700 0.009 0.000 1.065 59 E HN -0.313 8.054 8.360 0.012 0.000 0.418 60 V N 1.351 121.277 119.914 0.020 0.000 2.458 60 V HA -0.018 4.116 4.120 0.022 0.000 0.287 60 V C -0.044 176.060 176.094 0.016 0.000 1.009 60 V CA 1.465 63.778 62.300 0.021 0.000 1.091 60 V CB -0.140 31.697 31.823 0.023 0.000 0.960 60 V HN -0.202 8.001 8.190 0.022 0.000 0.476 61 T N 3.068 117.631 114.554 0.015 0.000 3.641 61 T HA 0.127 4.484 4.350 0.012 0.000 0.313 61 T C -0.398 174.309 174.700 0.012 0.000 0.952 61 T CA -0.511 61.596 62.100 0.012 0.000 1.004 61 T CB 0.683 69.557 68.868 0.011 0.000 1.209 61 T HN 0.165 8.415 8.240 0.017 0.000 0.493 62 E N 0.000 120.208 120.200 0.013 0.000 0.000 62 E HA 0.000 4.358 4.350 0.014 0.000 0.000 62 E CA 0.000 56.407 56.400 0.013 0.000 0.000 62 E CB 0.000 29.706 29.700 0.010 0.000 0.000 62 E HN 0.000 8.369 8.360 0.015 0.000 0.000