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 2kek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 1.449 121.849 120.400 0.000 0.000 2.402 2 K HA 0.177 4.498 4.320 0.001 0.000 0.285 2 K C -1.567 175.039 176.600 0.009 0.000 1.054 2 K CA -1.392 54.897 56.287 0.003 0.000 1.001 2 K CB -0.371 32.131 32.500 0.004 0.000 0.946 2 K HN 0.048 8.298 8.250 0.000 0.000 0.473 3 P HA 0.023 4.450 4.420 0.011 0.000 0.218 3 P C -1.757 175.558 177.300 0.025 0.000 1.793 3 P CA -0.799 62.305 63.100 0.007 0.000 0.941 3 P CB -1.185 30.508 31.700 -0.013 0.000 1.919 4 V N 4.276 124.219 119.914 0.048 0.000 2.322 4 V HA 0.041 4.385 4.120 0.040 -0.200 0.258 4 V C -0.836 175.355 176.094 0.162 0.000 1.074 4 V CA -0.930 61.410 62.300 0.066 0.000 0.909 4 V CB -0.224 31.622 31.823 0.038 0.000 1.090 4 V HN -0.137 8.004 8.190 0.045 0.076 0.486 5 T N 4.887 119.527 114.554 0.144 0.000 2.819 5 T HA 0.379 5.080 4.350 0.586 0.000 0.271 5 T C 1.182 175.905 174.700 0.038 0.000 0.986 5 T CA -2.650 59.617 62.100 0.278 0.000 0.989 5 T CB 2.843 71.841 68.868 0.216 0.000 1.396 5 T HN -0.187 8.368 8.240 0.092 -0.260 0.597 6 L N -3.534 117.744 121.223 0.091 0.000 2.351 6 L HA -0.271 3.770 4.340 -0.498 0.000 0.220 6 L C 0.677 177.530 176.870 -0.028 0.000 1.127 6 L CA 2.555 57.329 54.840 -0.110 0.000 0.786 6 L CB -0.962 41.142 42.059 0.074 0.000 0.914 6 L HN 0.289 8.725 8.230 0.344 0.000 0.443 7 Y N -2.224 118.039 120.300 -0.063 0.000 2.286 7 Y HA -0.316 4.293 4.550 0.099 0.000 0.293 7 Y C 1.762 177.660 175.900 -0.003 0.000 1.124 7 Y CA 3.344 61.446 58.100 0.003 0.000 1.178 7 Y CB -0.162 38.283 38.460 -0.026 0.000 1.010 7 Y HN -0.812 7.623 8.280 0.371 0.068 0.536 8 D N -0.042 120.424 120.400 0.110 0.000 2.162 8 D HA -0.146 4.544 4.640 0.083 0.000 0.203 8 D C 2.021 178.321 176.300 0.001 0.000 0.967 8 D CA 3.647 57.676 54.000 0.048 0.000 0.840 8 D CB -0.181 40.629 40.800 0.017 0.000 0.972 8 D HN -0.538 7.803 8.370 0.106 0.092 0.482 9 V N -0.541 119.307 119.914 -0.109 0.000 2.759 9 V HA -0.392 3.668 4.120 -0.100 0.000 0.256 9 V C 1.181 177.273 176.094 -0.004 0.000 1.080 9 V CA 3.337 65.558 62.300 -0.132 0.000 1.101 9 V CB -0.706 30.887 31.823 -0.384 0.000 0.698 9 V HN -0.529 7.559 8.190 -0.170 0.000 0.477 10 A N 0.702 123.516 122.820 -0.010 0.000 1.835 10 A HA -0.298 4.091 4.320 -0.014 -0.078 0.215 10 A C 2.128 179.733 177.584 0.034 0.000 1.199 10 A CA 3.158 55.197 52.037 0.004 0.000 0.615 10 A CB -0.767 18.232 19.000 -0.003 0.000 0.838 10 A HN -0.502 7.487 8.150 -0.022 0.148 0.444 11 E N -0.861 119.373 120.200 0.056 0.000 2.110 11 E HA -0.354 4.012 4.350 0.026 0.000 0.193 11 E C 2.259 178.902 176.600 0.071 0.000 0.988 11 E CA 2.864 59.296 56.400 0.054 0.000 0.804 11 E CB -0.109 29.629 29.700 0.064 0.000 0.745 11 E HN -0.240 8.157 8.360 0.063 0.000 0.458 12 Y N -1.753 118.534 120.300 -0.023 0.000 2.256 12 Y HA -0.305 4.236 4.550 -0.015 0.000 0.288 12 Y C 0.226 176.111 175.900 -0.026 0.000 1.155 12 Y CA 2.365 60.451 58.100 -0.023 0.000 1.203 12 Y CB 0.319 38.762 38.460 -0.029 0.000 0.980 12 Y HN -0.630 7.767 8.280 0.211 0.008 0.530 13 A N -4.766 118.097 122.820 0.072 0.000 2.252 13 A HA 0.228 4.505 4.320 -0.073 0.000 0.213 13 A C 0.047 177.607 177.584 -0.040 0.000 1.188 13 A CA -0.139 51.896 52.037 -0.003 0.000 0.863 13 A CB 1.323 20.355 19.000 0.053 0.000 0.893 13 A HN -0.679 7.406 8.150 0.121 0.137 0.495 14 G N -1.798 106.984 108.800 -0.030 0.000 2.149 14 G HA2 -0.184 3.758 3.960 -0.030 0.000 0.235 14 G HA3 -0.184 3.749 3.960 -0.046 0.000 0.235 14 G C -0.463 174.417 174.900 -0.033 0.000 1.018 14 G CA 0.220 45.299 45.100 -0.035 0.000 0.728 14 G HN -0.204 7.909 8.290 -0.007 0.172 0.508 15 V N -6.126 113.770 119.914 -0.031 0.000 3.087 15 V HA 0.681 4.770 4.120 -0.051 0.000 0.311 15 V C -1.891 174.165 176.094 -0.064 0.000 1.333 15 V CA -2.602 59.669 62.300 -0.048 0.000 1.054 15 V CB 2.318 34.111 31.823 -0.050 0.000 1.123 15 V HN -0.340 7.739 8.190 -0.019 0.100 0.473 16 S N -0.601 115.033 115.700 -0.109 0.000 2.623 16 S HA 0.177 4.563 4.470 -0.140 0.000 0.278 16 S C 0.576 175.078 174.600 -0.165 0.000 1.148 16 S CA -0.709 57.382 58.200 -0.182 0.000 1.028 16 S CB 1.689 64.706 63.200 -0.305 0.000 1.145 16 S HN -0.209 8.034 8.310 -0.111 0.000 0.523 17 Y N -5.370 114.804 120.300 -0.211 0.000 2.466 17 Y HA 0.385 4.896 4.550 -0.201 -0.082 0.272 17 Y C 0.617 176.429 175.900 -0.147 0.000 1.169 17 Y CA -0.924 57.032 58.100 -0.241 0.000 1.285 17 Y CB -1.424 36.749 38.460 -0.477 0.000 1.078 17 Y HN 0.217 8.106 8.280 -0.651 0.000 0.523 18 Q N 1.306 120.973 119.800 -0.223 0.000 2.259 18 Q HA -0.021 4.321 4.340 0.004 0.000 0.201 18 Q C 1.717 177.689 176.000 -0.047 0.000 0.938 18 Q CA 1.941 57.676 55.803 -0.113 0.000 0.872 18 Q CB 0.063 28.682 28.738 -0.199 0.000 0.971 18 Q HN -0.570 7.411 8.270 -0.352 0.078 0.494 19 T N 1.361 115.875 114.554 -0.067 0.000 2.867 19 T HA -0.302 4.027 4.350 -0.035 0.000 0.268 19 T C 1.882 176.574 174.700 -0.013 0.000 1.057 19 T CA 3.643 65.719 62.100 -0.040 0.000 1.136 19 T CB -0.308 68.529 68.868 -0.050 0.000 0.874 19 T HN -0.532 7.645 8.240 -0.106 0.000 0.466 20 V N 0.700 120.610 119.914 -0.007 0.000 2.270 20 V HA -0.419 3.704 4.120 0.006 0.000 0.245 20 V C 1.890 178.023 176.094 0.066 0.000 1.043 20 V CA 3.277 65.582 62.300 0.009 0.000 1.014 20 V CB -0.845 30.948 31.823 -0.050 0.000 0.645 20 V HN -0.527 7.631 8.190 -0.021 0.020 0.447 21 S N -0.556 115.196 115.700 0.087 0.000 2.481 21 S HA -0.292 4.266 4.470 0.146 0.000 0.231 21 S C 1.463 176.107 174.600 0.073 0.000 0.996 21 S CA 2.707 60.974 58.200 0.111 0.000 0.942 21 S CB -0.228 63.051 63.200 0.131 0.000 0.768 21 S HN -0.709 7.649 8.310 0.079 0.000 0.520 22 R N 1.335 121.863 120.500 0.046 0.000 2.117 22 R HA -0.313 4.045 4.340 0.030 0.000 0.243 22 R C 1.437 177.756 176.300 0.031 0.000 1.143 22 R CA 3.051 59.168 56.100 0.029 0.000 0.968 22 R CB -0.438 29.866 30.300 0.007 0.000 0.863 22 R HN -0.319 7.805 8.270 0.037 0.169 0.444 23 V N -6.169 113.768 119.914 0.037 0.000 3.406 23 V HA -0.037 4.169 4.120 0.026 -0.070 0.263 23 V C 0.685 176.805 176.094 0.043 0.000 1.172 23 V CA 2.470 64.790 62.300 0.035 0.000 1.140 23 V CB -0.138 31.705 31.823 0.033 0.000 0.784 23 V HN -0.753 7.448 8.190 0.042 0.014 0.467 24 V N 0.252 120.201 119.914 0.058 0.000 2.788 24 V HA -0.300 3.847 4.120 0.046 0.000 0.251 24 V C 1.143 177.260 176.094 0.039 0.000 1.068 24 V CA 2.412 64.745 62.300 0.055 0.000 1.090 24 V CB 0.269 32.139 31.823 0.079 0.000 0.710 24 V HN -0.327 7.712 8.190 0.067 0.190 0.467 25 N N -1.174 117.550 118.700 0.040 0.000 2.420 25 N HA 0.015 4.772 4.740 0.029 0.000 0.185 25 N C 0.846 176.372 175.510 0.026 0.000 1.033 25 N CA 2.251 55.321 53.050 0.033 0.000 0.879 25 N CB 0.893 39.403 38.487 0.037 0.000 1.071 25 N HN -0.473 7.907 8.380 0.044 0.027 0.437 26 Q N -3.060 116.756 119.800 0.027 0.000 2.360 26 Q HA 0.145 4.497 4.340 0.021 0.000 0.261 26 Q C -0.552 175.462 176.000 0.023 0.000 0.802 26 Q CA -0.118 55.699 55.803 0.023 0.000 0.983 26 Q CB 2.638 31.391 28.738 0.024 0.000 1.211 26 Q HN -0.677 7.610 8.270 0.030 0.000 0.523 27 A N 0.958 123.792 122.820 0.024 0.000 2.876 27 A HA -0.326 4.089 4.320 0.017 -0.084 0.287 27 A C -0.359 177.238 177.584 0.022 0.000 1.455 27 A CA 0.802 52.850 52.037 0.019 0.000 0.744 27 A CB -1.832 17.179 19.000 0.017 0.000 1.041 27 A HN 0.303 8.468 8.150 0.026 0.000 0.500 28 S N 0.445 116.164 115.700 0.031 0.000 2.071 28 S HA -0.115 4.384 4.470 0.049 0.000 0.187 28 S C 0.159 174.800 174.600 0.068 0.000 1.376 28 S CA 0.161 58.392 58.200 0.052 0.000 1.398 28 S CB 0.464 63.700 63.200 0.060 0.000 0.641 28 S HN 0.052 8.380 8.310 0.030 0.000 0.392 29 H N 3.638 122.708 119.070 0.002 0.000 3.216 29 H HA -0.043 4.513 4.556 0.001 0.000 0.263 29 H C -1.045 174.281 175.328 -0.002 0.000 1.601 29 H CA -0.141 55.907 56.048 -0.000 0.000 1.509 29 H CB -1.636 28.124 29.762 -0.003 0.000 1.759 29 H HN 0.263 8.649 8.280 0.177 0.000 0.533 30 V N 10.212 129.997 119.914 -0.215 0.000 2.008 30 V HA -0.131 3.917 4.120 -0.119 0.000 0.262 30 V C -1.096 174.821 176.094 -0.294 0.000 1.580 30 V CA -0.797 61.393 62.300 -0.183 0.000 1.515 30 V CB -2.278 29.491 31.823 -0.091 0.000 1.474 30 V HN -0.026 8.046 8.190 -0.154 0.026 0.504 31 S N 2.648 118.073 115.700 -0.458 0.000 2.829 31 S HA -0.489 3.826 4.470 -0.258 0.000 0.267 31 S C 0.187 174.540 174.600 -0.411 0.000 1.293 31 S CA 2.385 60.371 58.200 -0.357 0.000 1.375 31 S CB -0.470 62.642 63.200 -0.147 0.000 1.700 31 S HN 0.176 8.150 8.310 -0.465 0.056 0.668 32 A N -3.637 118.867 122.820 -0.526 0.000 4.109 32 A HA -0.394 3.798 4.320 -0.214 0.000 0.250 32 A C -0.900 176.620 177.584 -0.106 0.000 0.772 32 A CA 2.166 54.055 52.037 -0.246 0.000 1.320 32 A CB -1.411 17.555 19.000 -0.057 0.000 1.076 32 A HN 0.546 8.203 8.150 -0.582 0.145 0.723 33 K N -1.003 119.338 120.400 -0.098 0.000 2.402 33 K HA 0.125 4.422 4.320 -0.039 0.000 0.204 33 K C 0.054 176.624 176.600 -0.051 0.000 1.056 33 K CA 0.015 56.270 56.287 -0.053 0.000 1.069 33 K CB 1.788 34.267 32.500 -0.035 0.000 0.888 33 K HN -0.348 7.682 8.250 -0.130 0.143 0.546 34 T N 0.184 114.695 114.554 -0.071 0.000 3.339 34 T HA 0.239 4.568 4.350 -0.034 0.000 0.292 34 T C -0.238 174.432 174.700 -0.050 0.000 1.012 34 T CA -1.114 60.956 62.100 -0.051 0.000 0.937 34 T CB 0.487 69.323 68.868 -0.052 0.000 1.164 34 T HN -0.663 7.514 8.240 -0.105 0.000 0.509 35 R N 2.215 122.683 120.500 -0.054 0.000 2.066 35 R HA -0.272 4.041 4.340 -0.044 0.000 0.224 35 R C 0.599 176.891 176.300 -0.013 0.000 1.122 35 R CA 3.934 60.009 56.100 -0.041 0.000 0.974 35 R CB 0.301 30.573 30.300 -0.047 0.000 0.871 35 R HN 0.009 8.188 8.270 -0.057 0.056 0.435 36 E N -1.845 118.350 120.200 -0.009 0.000 2.299 36 E HA -0.102 4.253 4.350 0.009 0.000 0.193 36 E C 1.884 178.491 176.600 0.012 0.000 0.998 36 E CA 2.611 59.013 56.400 0.004 0.000 0.851 36 E CB -1.623 28.079 29.700 0.003 0.000 0.795 36 E HN 0.288 8.638 8.360 -0.017 0.000 0.492 37 K N -0.146 120.257 120.400 0.006 0.000 2.026 37 K HA -0.247 4.086 4.320 0.022 0.000 0.208 37 K C 1.954 178.574 176.600 0.033 0.000 1.048 37 K CA 3.432 59.729 56.287 0.017 0.000 0.929 37 K CB -0.523 31.980 32.500 0.004 0.000 0.713 37 K HN -0.170 8.042 8.250 -0.005 0.035 0.439 38 V N -4.496 115.434 119.914 0.026 0.000 2.427 38 V HA -0.443 3.706 4.120 0.049 0.000 0.248 38 V C 1.558 177.685 176.094 0.055 0.000 1.051 38 V CA 3.834 66.157 62.300 0.038 0.000 1.048 38 V CB -0.660 31.178 31.823 0.024 0.000 0.666 38 V HN -0.753 7.443 8.190 0.011 0.000 0.456 39 E N 0.673 120.901 120.200 0.046 0.000 2.077 39 E HA -0.423 3.967 4.350 0.067 0.000 0.193 39 E C 2.109 178.742 176.600 0.054 0.000 0.989 39 E CA 3.173 59.605 56.400 0.052 0.000 0.800 39 E CB -0.381 29.340 29.700 0.035 0.000 0.746 39 E HN -0.785 7.595 8.360 0.033 0.000 0.452 40 A N -1.002 121.846 122.820 0.048 0.000 1.898 40 A HA -0.199 4.146 4.320 0.042 0.000 0.216 40 A C 1.935 179.556 177.584 0.063 0.000 1.181 40 A CA 2.943 55.009 52.037 0.049 0.000 0.620 40 A CB -0.836 18.190 19.000 0.043 0.000 0.819 40 A HN 0.041 8.216 8.150 0.041 0.000 0.442 41 A N -1.272 121.595 122.820 0.079 0.000 1.940 41 A HA -0.391 4.000 4.320 0.118 0.000 0.219 41 A C 1.421 179.034 177.584 0.047 0.000 1.176 41 A CA 3.050 55.142 52.037 0.092 0.000 0.631 41 A CB -0.737 18.346 19.000 0.137 0.000 0.814 41 A HN 0.010 8.137 8.150 0.075 0.068 0.446 42 M N -0.839 118.812 119.600 0.086 0.000 2.086 42 M HA -0.420 4.190 4.480 0.216 0.000 0.261 42 M C 1.550 177.914 176.300 0.106 0.000 1.067 42 M CA 3.641 59.038 55.300 0.162 0.000 1.116 42 M CB 0.045 32.776 32.600 0.219 0.000 1.348 42 M HN -0.153 8.077 8.290 0.086 0.111 0.407 43 A N -1.815 121.044 122.820 0.065 0.000 1.930 43 A HA -0.310 4.029 4.320 0.031 0.000 0.217 43 A C 2.425 180.026 177.584 0.028 0.000 1.175 43 A CA 2.917 54.977 52.037 0.038 0.000 0.627 43 A CB -0.880 18.138 19.000 0.030 0.000 0.815 43 A HN -0.407 7.782 8.150 0.065 0.000 0.443 44 E N -1.630 118.587 120.200 0.028 0.000 2.047 44 E HA -0.187 4.176 4.350 0.021 0.000 0.191 44 E C 2.036 178.627 176.600 -0.015 0.000 0.987 44 E CA 2.106 58.516 56.400 0.018 0.000 0.799 44 E CB 0.121 29.846 29.700 0.042 0.000 0.752 44 E HN -0.178 8.109 8.360 0.039 0.096 0.449 45 L N -4.095 117.097 121.223 -0.052 0.000 2.599 45 L HA -0.017 4.257 4.340 -0.110 0.000 0.230 45 L C -0.812 176.051 176.870 -0.012 0.000 1.141 45 L CA -0.325 54.459 54.840 -0.095 0.000 0.877 45 L CB 0.092 42.018 42.059 -0.221 0.000 1.009 45 L HN -0.188 7.911 8.230 -0.040 0.107 0.447 46 N N -5.290 113.421 118.700 0.018 0.000 2.747 46 N HA -0.439 4.376 4.740 0.014 -0.066 0.249 46 N C -1.095 174.442 175.510 0.046 0.000 1.107 46 N CA 0.938 54.000 53.050 0.021 0.000 0.707 46 N CB -0.945 37.543 38.487 0.003 0.000 1.054 46 N HN -0.917 7.338 8.380 0.017 0.135 0.555 47 Y N -1.332 118.940 120.300 -0.047 0.000 2.544 47 Y HA -0.142 4.385 4.550 -0.039 0.000 0.330 47 Y C -1.217 174.671 175.900 -0.020 0.000 1.136 47 Y CA 1.136 59.213 58.100 -0.037 0.000 1.417 47 Y CB 0.445 38.881 38.460 -0.040 0.000 1.229 47 Y HN -0.165 8.192 8.280 0.168 0.023 0.532 48 I N 8.190 128.418 120.570 -0.570 0.000 2.330 48 I HA 0.438 4.338 4.170 -0.449 0.000 0.286 48 I C -1.737 173.905 176.117 -0.791 0.000 1.025 48 I CA -4.488 56.485 61.300 -0.546 0.000 1.197 48 I CB 2.175 40.031 38.000 -0.240 0.000 1.358 48 I HN -0.057 7.963 8.210 -0.317 0.000 0.467 49 P HA 0.017 4.170 4.420 -0.445 0.000 0.246 49 P C -1.062 176.123 177.300 -0.191 0.000 1.675 49 P CA -0.616 62.221 63.100 -0.438 0.000 0.908 49 P CB -2.321 29.250 31.700 -0.216 0.000 1.890 50 N N -0.520 118.073 118.700 -0.179 0.000 3.733 50 N HA -0.491 4.198 4.740 -0.086 0.000 0.228 50 N C -1.019 174.445 175.510 -0.077 0.000 0.875 50 N CA 1.927 54.922 53.050 -0.092 0.000 0.959 50 N CB -0.107 38.353 38.487 -0.044 0.000 0.790 50 N HN 0.297 8.412 8.380 -0.252 0.114 0.647 51 R N -0.956 119.515 120.500 -0.048 0.000 3.001 51 R HA 0.041 4.356 4.340 -0.041 0.000 0.160 51 R C -0.703 175.583 176.300 -0.023 0.000 0.830 51 R CA 0.731 56.808 56.100 -0.037 0.000 1.363 51 R CB 0.885 31.163 30.300 -0.036 0.000 1.669 51 R HN -0.171 8.076 8.270 -0.038 0.000 0.553 52 C N -1.537 117.752 119.300 -0.019 0.000 3.724 52 C HA 0.570 5.180 4.460 -0.010 -0.155 0.327 52 C C 0.032 175.018 174.990 -0.007 0.000 1.490 52 C CA -1.090 57.921 59.018 -0.011 0.000 1.825 52 C CB 0.735 28.468 27.740 -0.011 0.000 2.613 52 C HN -0.206 8.228 8.230 -0.022 -0.217 0.692 53 A N 1.895 124.711 122.820 -0.007 0.000 1.902 53 A HA -0.325 3.994 4.320 -0.001 0.000 0.217 53 A C 1.390 178.979 177.584 0.008 0.000 1.181 53 A CA 3.348 55.385 52.037 0.000 0.000 0.623 53 A CB -0.356 18.645 19.000 0.001 0.000 0.818 53 A HN -0.233 8.180 8.150 -0.013 -0.270 0.443 54 Q N -4.308 115.498 119.800 0.010 0.000 2.364 54 Q HA -0.332 4.023 4.340 0.026 0.000 0.209 54 Q C 1.182 177.191 176.000 0.015 0.000 0.977 54 Q CA 2.149 57.962 55.803 0.018 0.000 0.885 54 Q CB -1.258 27.490 28.738 0.017 0.000 0.941 54 Q HN 0.404 8.677 8.270 0.003 0.000 0.464 55 Q N -1.032 118.772 119.800 0.008 0.000 1.969 55 Q HA -0.210 4.136 4.340 0.009 0.000 0.198 55 Q C 1.905 177.910 176.000 0.009 0.000 0.978 55 Q CA 2.037 57.844 55.803 0.007 0.000 0.830 55 Q CB 0.251 28.991 28.738 0.003 0.000 0.896 55 Q HN -0.755 7.357 8.270 0.005 0.161 0.431 56 L N -2.797 118.430 121.223 0.007 0.000 2.549 56 L HA -0.190 4.155 4.340 0.008 0.000 0.230 56 L C -0.651 176.227 176.870 0.013 0.000 1.162 56 L CA 0.802 55.647 54.840 0.008 0.000 0.834 56 L CB 0.243 42.305 42.059 0.005 0.000 0.947 56 L HN -0.871 7.362 8.230 0.005 0.000 0.452 57 A N -2.255 120.576 122.820 0.017 0.000 2.276 57 A HA 0.215 4.550 4.320 0.025 0.000 0.316 57 A C -0.045 177.556 177.584 0.028 0.000 1.229 57 A CA -0.536 51.516 52.037 0.025 0.000 0.851 57 A CB 0.272 19.290 19.000 0.031 0.000 1.165 57 A HN -0.773 7.260 8.150 0.016 0.127 0.513 58 G N 3.698 112.516 108.800 0.030 0.000 2.305 58 G HA2 -0.346 3.632 3.960 0.029 0.000 0.287 58 G HA3 -0.346 3.634 3.960 0.033 0.000 0.287 58 G C 0.252 175.165 174.900 0.022 0.000 1.036 58 G CA 0.762 45.879 45.100 0.029 0.000 0.887 58 G HN 0.476 8.784 8.290 0.031 0.000 0.505 59 K N -1.112 119.299 120.400 0.019 0.000 2.015 59 K HA -0.372 3.956 4.320 0.014 0.000 0.216 59 K C 1.008 177.616 176.600 0.014 0.000 1.052 59 K CA 2.103 58.398 56.287 0.014 0.000 0.937 59 K CB 0.439 32.946 32.500 0.012 0.000 0.719 59 K HN -0.098 8.151 8.250 0.019 0.013 0.446 60 Q N -5.172 114.636 119.800 0.014 0.000 2.461 60 Q HA -0.224 4.124 4.340 0.013 0.000 0.273 60 Q C -0.650 175.356 176.000 0.010 0.000 1.163 60 Q CA 1.268 57.079 55.803 0.013 0.000 0.929 60 Q CB -1.235 27.511 28.738 0.014 0.000 1.334 60 Q HN 0.255 8.534 8.270 0.015 0.000 0.499 61 S N -2.772 112.934 115.700 0.009 0.000 2.557 61 S HA 0.034 4.509 4.470 0.008 0.000 0.223 61 S C -0.756 173.848 174.600 0.007 0.000 0.969 61 S CA 0.202 58.407 58.200 0.008 0.000 0.927 61 S CB 0.883 64.087 63.200 0.007 0.000 0.806 61 S HN -0.022 8.261 8.310 0.010 0.033 0.489 62 L N 0.000 121.227 121.223 0.007 0.000 0.000 62 L HA 0.000 4.344 4.340 0.006 0.000 0.000 62 L CA 0.000 54.844 54.840 0.007 0.000 0.000 62 L CB 0.000 42.063 42.059 0.006 0.000 0.000 62 L HN 0.000 8.154 8.230 0.008 0.081 0.000