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 1f54_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNLTEEQIA EFKEAFALFD KDNNGSISSS ELATVMRSLG LSPSEAEVND DATA SEQUENCE LMNEIDVDGN HQIEFSEFLA LMSRQLK 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 S HA 0.000 4.439 4.470 -0.052 0.000 0.000 1 S C 0.000 174.566 174.600 -0.057 0.000 0.000 1 S CA 0.000 58.166 58.200 -0.057 0.000 0.000 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.000 2 S N 4.131 119.802 115.700 -0.049 0.000 2.150 2 S HA 0.259 4.700 4.470 -0.049 0.000 0.171 2 S C -1.239 173.332 174.600 -0.048 0.000 1.620 2 S CA 0.467 58.640 58.200 -0.046 0.000 1.190 2 S CB -0.922 62.258 63.200 -0.033 0.000 1.102 2 S HN 0.250 8.534 8.310 -0.044 0.000 0.464 3 N N 1.705 120.366 118.700 -0.065 0.000 3.411 3 N HA -0.039 4.669 4.740 -0.053 0.000 0.312 3 N C -1.771 173.680 175.510 -0.099 0.000 1.454 3 N CA 0.033 53.044 53.050 -0.066 0.000 0.863 3 N CB 0.818 39.273 38.487 -0.055 0.000 1.747 3 N HN -0.124 8.210 8.380 -0.076 0.000 0.474 4 L N -1.952 119.207 121.223 -0.106 0.000 0.588 4 L HA -0.219 4.223 4.340 -0.157 -0.197 0.356 4 L C -1.657 175.131 176.870 -0.138 0.000 0.994 4 L CA 1.262 56.003 54.840 -0.165 0.000 1.223 4 L CB 0.413 42.315 42.059 -0.262 0.000 0.021 4 L HN 0.137 8.321 8.230 -0.077 0.000 0.092 5 T N -3.422 111.041 114.554 -0.152 0.000 2.630 5 T HA 0.176 4.468 4.350 -0.098 0.000 0.300 5 T C -0.104 174.534 174.700 -0.104 0.000 1.261 5 T CA -0.632 61.405 62.100 -0.104 0.000 1.060 5 T CB 1.257 70.087 68.868 -0.064 0.000 1.670 5 T HN -0.365 7.797 8.240 -0.199 -0.041 0.473 6 E N 1.121 121.284 120.200 -0.062 0.000 1.998 6 E HA -0.309 4.012 4.350 -0.048 0.000 0.196 6 E C 2.132 178.718 176.600 -0.023 0.000 1.003 6 E CA 3.777 60.153 56.400 -0.041 0.000 0.829 6 E CB -0.414 29.274 29.700 -0.021 0.000 0.777 6 E HN 0.397 8.727 8.360 -0.050 0.000 0.460 7 E N -0.811 119.387 120.200 -0.004 0.000 2.136 7 E HA -0.322 4.052 4.350 0.040 0.000 0.202 7 E C 2.496 179.120 176.600 0.041 0.000 1.019 7 E CA 2.894 59.309 56.400 0.026 0.000 0.819 7 E CB -0.887 28.828 29.700 0.026 0.000 0.739 7 E HN 0.255 8.611 8.360 -0.007 0.000 0.458 8 Q N -1.361 118.432 119.800 -0.011 0.000 1.985 8 Q HA -0.325 4.071 4.340 0.093 0.000 0.207 8 Q C 2.525 178.457 176.000 -0.114 0.000 0.996 8 Q CA 3.445 59.217 55.803 -0.052 0.000 0.851 8 Q CB -0.473 28.143 28.738 -0.204 0.000 0.921 8 Q HN 0.001 8.247 8.270 -0.034 0.004 0.418 9 I N -1.119 119.314 120.570 -0.228 0.000 2.248 9 I HA -0.597 3.338 4.170 -0.393 0.000 0.248 9 I C 1.494 177.749 176.117 0.230 0.000 1.107 9 I CA 3.296 64.516 61.300 -0.133 0.000 1.373 9 I CB -0.402 37.532 38.000 -0.110 0.000 1.055 9 I HN -0.539 7.539 8.210 -0.220 0.000 0.418 10 A N -0.393 122.527 122.820 0.167 0.000 1.849 10 A HA -0.465 3.958 4.320 0.171 0.000 0.217 10 A C 1.837 179.577 177.584 0.260 0.000 1.202 10 A CA 3.459 55.608 52.037 0.186 0.000 0.629 10 A CB -1.310 17.758 19.000 0.113 0.000 0.834 10 A HN -0.250 7.849 8.150 0.085 0.102 0.447 11 E N -1.220 119.154 120.200 0.290 0.000 2.171 11 E HA -0.351 4.114 4.350 0.191 0.000 0.197 11 E C 2.722 179.551 176.600 0.382 0.000 0.997 11 E CA 2.743 59.319 56.400 0.293 0.000 0.810 11 E CB -0.174 29.705 29.700 0.298 0.000 0.738 11 E HN -0.639 7.872 8.360 0.252 0.000 0.467 12 F N -0.840 119.249 119.950 0.231 0.000 2.146 12 F HA -0.310 4.434 4.527 0.363 0.000 0.298 12 F C 1.897 178.012 175.800 0.524 0.000 1.096 12 F CA 3.305 61.541 58.000 0.393 0.000 1.275 12 F CB -0.447 38.731 39.000 0.297 0.000 1.008 12 F HN -0.468 8.271 8.300 0.921 0.113 0.480 13 K N -0.280 120.424 120.400 0.507 0.000 1.991 13 K HA -0.488 2.665 4.320 -1.944 0.000 0.212 13 K C 2.177 178.714 176.600 -0.104 0.000 1.049 13 K CA 4.059 60.074 56.287 -0.454 0.000 0.932 13 K CB -0.321 32.004 32.500 -0.292 0.000 0.717 13 K HN 0.181 8.740 8.250 0.647 0.079 0.441 14 E N -1.699 118.524 120.200 0.038 0.000 2.097 14 E HA -0.400 3.944 4.350 -0.010 0.000 0.196 14 E C 2.425 179.082 176.600 0.095 0.000 1.000 14 E CA 2.910 59.334 56.400 0.039 0.000 0.804 14 E CB -0.092 29.642 29.700 0.057 0.000 0.740 14 E HN -0.604 7.809 8.360 0.088 0.000 0.454 15 A N -0.313 122.629 122.820 0.203 0.000 1.821 15 A HA -0.299 4.212 4.320 0.319 0.000 0.215 15 A C 1.362 179.232 177.584 0.476 0.000 1.214 15 A CA 3.009 55.247 52.037 0.335 0.000 0.608 15 A CB -0.614 18.558 19.000 0.286 0.000 0.862 15 A HN -0.689 7.587 8.150 0.215 0.003 0.448 16 F N 0.356 120.523 119.950 0.362 0.000 2.063 16 F HA -0.523 4.159 4.527 0.259 0.000 0.298 16 F C 2.119 178.048 175.800 0.214 0.000 1.105 16 F CA 3.526 61.730 58.000 0.340 0.000 1.215 16 F CB 0.068 39.436 39.000 0.615 0.000 0.972 16 F HN -0.306 8.420 8.300 0.709 0.000 0.483 17 A N -2.142 120.807 122.820 0.215 0.000 2.015 17 A HA -0.309 4.017 4.320 0.011 0.000 0.219 17 A C 2.084 179.621 177.584 -0.078 0.000 1.163 17 A CA 2.491 54.545 52.037 0.027 0.000 0.646 17 A CB -0.652 18.340 19.000 -0.015 0.000 0.806 17 A HN 0.498 8.793 8.150 0.241 0.000 0.448 18 L N -2.889 118.273 121.223 -0.102 0.000 2.129 18 L HA -0.306 3.821 4.340 -0.356 0.000 0.212 18 L C 0.429 176.855 176.870 -0.741 0.000 1.087 18 L CA 2.273 56.833 54.840 -0.466 0.000 0.757 18 L CB 0.268 41.942 42.059 -0.642 0.000 0.896 18 L HN -0.250 7.766 8.230 0.034 0.235 0.434 19 F N -8.000 111.852 119.950 -0.164 0.000 2.661 19 F HA 0.027 4.475 4.527 -0.131 0.000 0.306 19 F C -0.878 174.782 175.800 -0.233 0.000 1.094 19 F CA -1.030 56.859 58.000 -0.185 0.000 1.254 19 F CB 0.661 39.535 39.000 -0.210 0.000 1.040 19 F HN -0.858 7.520 8.300 0.176 0.027 0.562 20 D N 2.217 122.545 120.400 -0.120 0.000 2.455 20 D HA -0.031 4.590 4.640 -0.200 -0.101 0.234 20 D C 1.112 177.365 176.300 -0.079 0.000 1.224 20 D CA -0.783 53.128 54.000 -0.148 0.000 0.999 20 D CB -0.619 40.104 40.800 -0.129 0.000 1.072 20 D HN -0.347 7.727 8.370 -0.125 0.221 0.514 21 K N 6.257 126.620 120.400 -0.061 0.000 1.988 21 K HA -0.335 3.956 4.320 -0.048 0.000 0.221 21 K C 1.090 177.672 176.600 -0.030 0.000 1.053 21 K CA 2.541 58.803 56.287 -0.042 0.000 0.959 21 K CB -0.453 32.029 32.500 -0.030 0.000 0.728 21 K HN -0.166 8.047 8.250 -0.062 0.000 0.447 22 D N -4.351 116.037 120.400 -0.020 0.000 2.239 22 D HA -0.202 4.435 4.640 -0.005 0.000 0.202 22 D C 0.326 176.625 176.300 -0.002 0.000 0.993 22 D CA 1.536 55.533 54.000 -0.005 0.000 0.874 22 D CB -0.149 40.655 40.800 0.006 0.000 0.922 22 D HN 0.134 8.491 8.370 -0.022 0.000 0.464 23 N N -4.726 113.969 118.700 -0.007 0.000 2.800 23 N HA -0.357 4.427 4.740 -0.010 -0.050 0.250 23 N C -0.671 174.853 175.510 0.024 0.000 1.078 23 N CA 1.446 54.495 53.050 -0.002 0.000 0.804 23 N CB -0.921 37.558 38.487 -0.013 0.000 1.135 23 N HN 0.271 8.736 8.380 -0.019 -0.096 0.565 24 N N -0.540 118.185 118.700 0.043 0.000 2.353 24 N HA 0.018 4.785 4.740 0.046 0.000 0.185 24 N C 0.521 176.094 175.510 0.105 0.000 1.098 24 N CA -0.014 53.072 53.050 0.060 0.000 0.872 24 N CB 0.350 38.869 38.487 0.053 0.000 0.970 24 N HN -0.488 7.962 8.380 0.038 -0.047 0.467 25 G N -0.773 108.122 108.800 0.158 0.000 2.181 25 G HA2 -0.289 3.865 3.960 0.340 0.000 0.152 25 G HA3 -0.289 3.808 3.960 0.228 0.000 0.152 25 G C -2.055 173.151 174.900 0.510 0.000 1.026 25 G CA -0.110 45.170 45.100 0.300 0.000 0.699 25 G HN 0.553 9.307 8.290 0.127 -0.387 0.497 26 S N -1.518 114.414 115.700 0.386 0.000 2.546 26 S HA 0.929 5.969 4.470 0.701 -0.150 0.272 26 S C -1.599 173.006 174.600 0.008 0.000 1.140 26 S CA -1.081 57.331 58.200 0.353 0.000 0.920 26 S CB 3.049 66.354 63.200 0.174 0.000 1.083 26 S HN 0.092 9.097 8.310 0.213 -0.566 0.476 27 I N -4.813 115.668 120.570 -0.149 0.000 3.108 27 I HA 0.709 4.792 4.170 -0.238 -0.056 0.312 27 I C -2.107 173.907 176.117 -0.172 0.000 1.095 27 I CA -2.497 58.605 61.300 -0.331 0.000 1.000 27 I CB 4.226 41.742 38.000 -0.807 0.000 1.229 27 I HN 0.287 8.491 8.210 0.154 0.098 0.454 28 S N -0.158 115.472 115.700 -0.117 0.000 2.610 28 S HA 0.459 5.158 4.470 0.030 -0.212 0.273 28 S C 1.673 176.291 174.600 0.030 0.000 1.274 28 S CA -1.924 56.274 58.200 -0.004 0.000 1.023 28 S CB 1.668 64.875 63.200 0.012 0.000 0.962 28 S HN 0.629 9.464 8.310 -0.128 -0.601 0.523 29 S N 7.376 123.225 115.700 0.249 0.000 2.378 29 S HA -0.422 4.166 4.470 0.196 0.000 0.229 29 S C 1.846 176.440 174.600 -0.010 0.000 1.052 29 S CA 4.143 62.451 58.200 0.180 0.000 1.084 29 S CB -0.147 63.114 63.200 0.102 0.000 0.950 29 S HN 0.385 8.975 8.310 0.467 0.000 0.440 30 S N 1.990 117.677 115.700 -0.022 0.000 2.407 30 S HA -0.282 4.150 4.470 -0.063 0.000 0.235 30 S C 2.076 176.602 174.600 -0.122 0.000 1.036 30 S CA 2.671 60.833 58.200 -0.062 0.000 1.013 30 S CB -0.512 62.664 63.200 -0.040 0.000 0.820 30 S HN 0.360 8.674 8.310 0.007 0.000 0.476 31 E N -0.893 119.217 120.200 -0.149 0.000 2.170 31 E HA -0.181 3.996 4.350 -0.289 0.000 0.191 31 E C 1.655 178.003 176.600 -0.420 0.000 0.981 31 E CA 1.712 57.946 56.400 -0.276 0.000 0.830 31 E CB 0.081 29.657 29.700 -0.208 0.000 0.775 31 E HN 0.062 8.208 8.360 -0.105 0.151 0.470 32 L N 0.830 121.859 121.223 -0.324 0.000 2.042 32 L HA -0.348 3.661 4.340 -0.551 0.000 0.210 32 L C 0.895 177.583 176.870 -0.303 0.000 1.076 32 L CA 2.979 57.587 54.840 -0.387 0.000 0.749 32 L CB -0.604 41.302 42.059 -0.255 0.000 0.893 32 L HN -0.345 7.644 8.230 -0.219 0.109 0.432 33 A N -3.041 119.655 122.820 -0.207 0.000 1.917 33 A HA -0.422 3.843 4.320 -0.093 0.000 0.219 33 A C 1.692 179.151 177.584 -0.209 0.000 1.182 33 A CA 3.591 55.538 52.037 -0.150 0.000 0.633 33 A CB -1.272 17.660 19.000 -0.113 0.000 0.819 33 A HN -0.260 7.784 8.150 -0.177 0.000 0.448 34 T N 0.986 115.331 114.554 -0.347 0.000 2.588 34 T HA -0.381 3.804 4.350 -0.274 0.000 0.261 34 T C 1.820 176.234 174.700 -0.476 0.000 1.069 34 T CA 5.071 66.898 62.100 -0.456 0.000 1.172 34 T CB -0.151 68.247 68.868 -0.784 0.000 0.863 34 T HN -0.878 7.043 8.240 -0.374 0.094 0.408 35 V N 0.320 119.802 119.914 -0.720 0.000 2.428 35 V HA -0.573 3.453 4.120 -0.156 0.000 0.255 35 V C 1.601 177.656 176.094 -0.065 0.000 1.080 35 V CA 3.638 65.761 62.300 -0.294 0.000 1.083 35 V CB -0.758 30.955 31.823 -0.183 0.000 0.665 35 V HN -0.552 7.013 8.190 -1.041 0.000 0.461 36 M N 0.778 120.338 119.600 -0.067 0.000 2.066 36 M HA -0.381 4.189 4.480 0.151 0.000 0.259 36 M C 2.139 178.429 176.300 -0.017 0.000 1.074 36 M CA 2.893 58.216 55.300 0.038 0.000 1.114 36 M CB -0.361 32.257 32.600 0.030 0.000 1.306 36 M HN 0.020 8.086 8.290 -0.174 0.120 0.411 37 R N -2.643 117.831 120.500 -0.043 0.000 2.235 37 R HA -0.120 4.481 4.340 -0.013 -0.270 0.213 37 R C 2.751 179.037 176.300 -0.023 0.000 1.059 37 R CA 2.157 58.240 56.100 -0.028 0.000 0.997 37 R CB -0.165 30.116 30.300 -0.032 0.000 0.884 37 R HN -0.579 7.649 8.270 -0.070 0.000 0.462 38 S N -0.293 115.390 115.700 -0.030 0.000 2.402 38 S HA -0.202 4.289 4.470 0.035 0.000 0.229 38 S C 1.338 175.934 174.600 -0.006 0.000 1.021 38 S CA 2.661 60.872 58.200 0.018 0.000 0.974 38 S CB 0.076 63.325 63.200 0.081 0.000 0.800 38 S HN -0.052 8.084 8.310 -0.063 0.136 0.484 39 L N -1.957 119.223 121.223 -0.072 0.000 2.191 39 L HA -0.173 4.088 4.340 -0.133 0.000 0.212 39 L C 0.808 177.647 176.870 -0.051 0.000 1.103 39 L CA 1.526 56.278 54.840 -0.148 0.000 0.769 39 L CB 0.556 42.372 42.059 -0.405 0.000 0.908 39 L HN -0.728 7.439 8.230 -0.082 0.014 0.438 40 G N -3.609 105.177 108.800 -0.024 0.000 2.192 40 G HA2 -0.156 3.810 3.960 0.011 0.000 0.152 40 G HA3 -0.156 3.815 3.960 0.018 0.000 0.152 40 G C -1.208 173.700 174.900 0.014 0.000 1.057 40 G CA -0.617 44.487 45.100 0.007 0.000 0.748 40 G HN -0.615 7.530 8.290 -0.031 0.126 0.488 41 L N -5.814 115.414 121.223 0.008 0.000 2.301 41 L HA 0.700 5.055 4.340 0.024 0.000 0.249 41 L C -1.847 175.031 176.870 0.013 0.000 1.069 41 L CA -1.460 53.392 54.840 0.019 0.000 0.865 41 L CB 1.985 44.062 42.059 0.031 0.000 1.467 41 L HN -0.990 7.237 8.230 -0.004 0.000 0.419 42 S N -1.432 114.278 115.700 0.017 0.000 2.441 42 S HA 0.379 4.853 4.470 0.007 0.000 0.187 42 S C -1.918 172.691 174.600 0.014 0.000 0.917 42 S CA -1.583 56.623 58.200 0.011 0.000 1.078 42 S CB 0.369 63.574 63.200 0.008 0.000 1.379 42 S HN 0.114 8.437 8.310 0.022 0.000 0.399 43 P HA 0.228 4.702 4.420 0.020 -0.042 0.323 43 P C -1.458 175.849 177.300 0.012 0.000 1.319 43 P CA -0.302 62.809 63.100 0.019 0.000 0.741 43 P CB 0.981 32.696 31.700 0.026 0.000 1.545 44 S N -2.935 112.772 115.700 0.011 0.000 2.671 44 S HA 0.244 4.717 4.470 0.004 0.000 0.299 44 S C 0.234 174.837 174.600 0.005 0.000 1.116 44 S CA -1.185 57.019 58.200 0.006 0.000 0.912 44 S CB 3.066 66.270 63.200 0.007 0.000 1.130 44 S HN -0.356 8.162 8.310 0.014 -0.199 0.501 45 E N 2.525 122.725 120.200 0.001 0.000 2.055 45 E HA -0.442 3.907 4.350 -0.003 0.000 0.209 45 E C 1.643 178.244 176.600 0.002 0.000 1.036 45 E CA 3.951 60.351 56.400 -0.001 0.000 0.849 45 E CB -0.234 29.464 29.700 -0.003 0.000 0.767 45 E HN 0.562 8.922 8.360 0.000 0.000 0.461 46 A N -1.018 121.804 122.820 0.003 0.000 1.896 46 A HA -0.268 4.054 4.320 0.003 0.000 0.220 46 A C 1.920 179.509 177.584 0.008 0.000 1.206 46 A CA 3.022 55.062 52.037 0.004 0.000 0.647 46 A CB -1.194 17.809 19.000 0.005 0.000 0.828 46 A HN 0.127 8.279 8.150 0.002 0.000 0.455 47 E N -2.179 118.028 120.200 0.011 0.000 2.130 47 E HA -0.335 4.026 4.350 0.018 0.000 0.196 47 E C 2.341 178.954 176.600 0.021 0.000 0.998 47 E CA 3.289 59.700 56.400 0.018 0.000 0.806 47 E CB -0.342 29.370 29.700 0.020 0.000 0.738 47 E HN 0.412 8.782 8.360 0.010 -0.004 0.459 48 V N -0.199 119.724 119.914 0.016 0.000 2.307 48 V HA -0.581 3.554 4.120 0.025 0.000 0.245 48 V C 1.314 177.415 176.094 0.012 0.000 1.045 48 V CA 4.765 67.074 62.300 0.015 0.000 1.024 48 V CB -0.335 31.490 31.823 0.003 0.000 0.651 48 V HN -0.206 7.875 8.190 0.011 0.115 0.449 49 N N -0.233 118.470 118.700 0.005 0.000 2.037 49 N HA -0.492 4.245 4.740 -0.005 0.000 0.196 49 N C 1.589 177.104 175.510 0.008 0.000 1.034 49 N CA 3.869 56.920 53.050 0.001 0.000 0.861 49 N CB -0.136 38.350 38.487 -0.000 0.000 1.039 49 N HN -0.275 8.107 8.380 0.004 0.000 0.427 50 D N 0.188 120.596 120.400 0.013 0.000 2.117 50 D HA -0.212 4.436 4.640 0.014 0.000 0.197 50 D C 2.643 178.961 176.300 0.029 0.000 0.987 50 D CA 3.418 57.428 54.000 0.018 0.000 0.829 50 D CB 0.076 40.887 40.800 0.018 0.000 0.961 50 D HN -0.618 7.759 8.370 0.012 0.000 0.460 51 L N -0.794 120.451 121.223 0.037 0.000 2.042 51 L HA -0.278 4.263 4.340 0.064 -0.163 0.210 51 L C 2.386 179.294 176.870 0.063 0.000 1.076 51 L CA 2.730 57.606 54.840 0.059 0.000 0.749 51 L CB 0.091 42.191 42.059 0.068 0.000 0.893 51 L HN -0.196 7.987 8.230 0.032 0.066 0.432 52 M N -2.652 116.972 119.600 0.041 0.000 2.098 52 M HA -0.284 4.231 4.480 0.059 0.000 0.262 52 M C 2.114 178.427 176.300 0.022 0.000 1.072 52 M CA 2.766 58.084 55.300 0.029 0.000 1.133 52 M CB 0.218 32.811 32.600 -0.011 0.000 1.344 52 M HN 0.193 8.501 8.290 0.029 0.000 0.414 53 N N -1.099 117.608 118.700 0.012 0.000 2.322 53 N HA -0.281 4.459 4.740 0.000 0.000 0.189 53 N C 1.266 176.791 175.510 0.025 0.000 1.012 53 N CA 2.967 56.023 53.050 0.010 0.000 0.880 53 N CB -0.065 38.426 38.487 0.007 0.000 0.967 53 N HN 0.103 8.488 8.380 0.009 0.000 0.439 54 E N -3.513 116.710 120.200 0.037 0.000 2.502 54 E HA -0.077 4.293 4.350 0.033 0.000 0.194 54 E C 0.031 176.668 176.600 0.062 0.000 1.062 54 E CA 1.273 57.699 56.400 0.043 0.000 0.867 54 E CB 0.616 30.343 29.700 0.045 0.000 0.888 54 E HN -0.533 7.704 8.360 0.039 0.146 0.510 55 I N -2.676 117.942 120.570 0.080 0.000 4.420 55 I HA 0.044 4.279 4.170 0.107 0.000 0.292 55 I C -0.991 175.216 176.117 0.149 0.000 1.153 55 I CA 0.066 61.441 61.300 0.126 0.000 1.315 55 I CB 2.990 41.093 38.000 0.173 0.000 1.616 55 I HN 0.264 8.297 8.210 0.067 0.217 0.450 56 D N 2.428 122.876 120.400 0.081 0.000 2.533 56 D HA -0.188 4.346 4.640 -0.177 0.000 0.236 56 D C -0.203 176.096 176.300 -0.002 0.000 1.137 56 D CA 1.693 55.657 54.000 -0.060 0.000 0.867 56 D CB 0.681 41.394 40.800 -0.145 0.000 1.170 56 D HN -0.003 8.284 8.370 0.065 0.122 0.474 57 V N 4.917 124.838 119.914 0.012 0.000 3.471 57 V HA -0.005 4.133 4.120 0.030 0.000 0.258 57 V C -0.767 175.324 176.094 -0.005 0.000 1.192 57 V CA 1.458 63.774 62.300 0.026 0.000 1.116 57 V CB 0.575 32.436 31.823 0.064 0.000 0.792 57 V HN 0.494 8.688 8.190 0.005 0.000 0.459 58 D N -2.412 117.964 120.400 -0.039 0.000 2.010 58 D HA -0.049 4.573 4.640 -0.029 0.000 0.056 58 D C -0.032 176.228 176.300 -0.066 0.000 1.444 58 D CA 0.418 54.395 54.000 -0.037 0.000 0.983 58 D CB 0.709 41.501 40.800 -0.014 0.000 2.961 58 D HN -0.630 7.780 8.370 -0.077 -0.086 0.194 59 G N 0.739 109.500 108.800 -0.065 0.000 2.534 59 G HA2 0.047 3.958 3.960 -0.082 0.000 0.220 59 G HA3 0.047 3.979 3.960 -0.047 0.000 0.220 59 G C -0.561 174.268 174.900 -0.117 0.000 1.699 59 G CA 0.454 45.508 45.100 -0.076 0.000 0.769 59 G HN -0.089 8.175 8.290 -0.042 0.000 0.632 60 N N 0.742 119.407 118.700 -0.058 0.000 2.485 60 N HA 0.100 4.801 4.740 -0.064 0.000 0.280 60 N C -0.961 174.610 175.510 0.101 0.000 1.205 60 N CA -0.206 52.835 53.050 -0.015 0.000 0.959 60 N CB 1.576 40.080 38.487 0.028 0.000 1.206 60 N HN -0.218 8.147 8.380 -0.025 0.000 0.545 61 H N -1.730 117.344 119.070 0.005 0.000 2.951 61 H HA 0.141 4.707 4.556 0.018 0.000 0.292 61 H C -2.307 173.035 175.328 0.023 0.000 1.412 61 H CA -0.357 55.701 56.048 0.017 0.000 1.206 61 H CB 0.322 30.097 29.762 0.022 0.000 1.862 61 H HN 0.291 8.836 8.280 0.442 0.000 0.502 62 Q N 0.711 120.440 119.800 -0.117 0.000 2.421 62 Q HA 0.104 4.373 4.340 -0.118 0.000 0.242 62 Q C -0.128 175.699 176.000 -0.287 0.000 1.024 62 Q CA -0.489 55.218 55.803 -0.161 0.000 0.891 62 Q CB 0.347 29.064 28.738 -0.034 0.000 1.222 62 Q HN 0.182 8.439 8.270 -0.022 0.000 0.483 63 I N 5.002 125.359 120.570 -0.356 0.000 2.938 63 I HA -0.102 4.023 4.170 -0.268 -0.115 0.285 63 I C -1.026 175.222 176.117 0.218 0.000 1.182 63 I CA 0.826 62.039 61.300 -0.146 0.000 1.388 63 I CB 1.336 39.311 38.000 -0.041 0.000 1.390 63 I HN 1.017 8.931 8.210 -0.337 0.093 0.600 64 E N 1.919 122.242 120.200 0.205 0.000 2.210 64 E HA 0.348 5.058 4.350 0.339 -0.157 0.266 64 E C 0.827 177.351 176.600 -0.127 0.000 0.883 64 E CA -2.262 54.248 56.400 0.184 0.000 0.761 64 E CB 3.075 32.821 29.700 0.078 0.000 1.156 64 E HN 0.079 8.905 8.360 0.121 -0.394 0.412 65 F N 8.227 127.666 119.950 -0.852 0.000 2.176 65 F HA -0.467 2.717 4.527 -2.238 0.000 0.301 65 F C 0.588 176.146 175.800 -0.405 0.000 1.071 65 F CA 3.076 60.312 58.000 -1.274 0.000 1.289 65 F CB 0.349 38.884 39.000 -0.776 0.000 1.028 65 F HN 0.257 8.474 8.300 -0.137 0.000 0.494 66 S N -1.179 114.345 115.700 -0.292 0.000 2.406 66 S HA -0.374 3.847 4.470 -0.415 0.000 0.211 66 S C 1.156 175.614 174.600 -0.236 0.000 1.045 66 S CA 4.651 62.678 58.200 -0.287 0.000 1.058 66 S CB -0.503 62.631 63.200 -0.111 0.000 1.044 66 S HN -0.564 7.813 8.310 -0.107 -0.132 0.413 67 E N 1.713 121.853 120.200 -0.099 0.000 2.169 67 E HA -0.320 3.997 4.350 -0.055 0.000 0.202 67 E C 2.203 178.812 176.600 0.015 0.000 1.016 67 E CA 2.697 59.075 56.400 -0.036 0.000 0.817 67 E CB -1.031 28.680 29.700 0.018 0.000 0.736 67 E HN 0.288 8.608 8.360 -0.066 0.000 0.462 68 F N 1.120 120.971 119.950 -0.166 0.000 2.027 68 F HA -0.393 4.139 4.527 0.009 0.000 0.297 68 F C 1.308 177.041 175.800 -0.111 0.000 1.129 68 F CA 1.944 59.885 58.000 -0.099 0.000 1.195 68 F CB -0.083 38.809 39.000 -0.179 0.000 0.960 68 F HN 0.099 8.421 8.300 0.067 0.018 0.485 69 L N -1.272 119.520 121.223 -0.718 0.000 2.095 69 L HA -0.307 3.555 4.340 -0.796 0.000 0.204 69 L C 1.976 178.617 176.870 -0.382 0.000 1.080 69 L CA 2.448 56.850 54.840 -0.730 0.000 0.759 69 L CB -0.821 40.722 42.059 -0.860 0.000 0.914 69 L HN -0.480 7.334 8.230 -0.694 0.000 0.439 70 A N -1.128 121.509 122.820 -0.305 0.000 2.042 70 A HA -0.319 3.880 4.320 -0.201 0.000 0.222 70 A C 2.144 179.657 177.584 -0.119 0.000 1.167 70 A CA 2.998 54.921 52.037 -0.189 0.000 0.649 70 A CB -0.508 18.405 19.000 -0.146 0.000 0.809 70 A HN 0.300 8.243 8.150 -0.345 0.000 0.457 71 L N -3.735 117.438 121.223 -0.084 0.000 2.433 71 L HA -0.058 4.266 4.340 -0.026 0.000 0.200 71 L C 1.991 178.854 176.870 -0.013 0.000 1.059 71 L CA 2.399 57.227 54.840 -0.021 0.000 0.835 71 L CB 0.281 42.363 42.059 0.037 0.000 1.076 71 L HN -0.375 7.753 8.230 -0.098 0.044 0.481 72 M N 1.442 121.034 119.600 -0.013 0.000 2.252 72 M HA -0.464 4.069 4.480 0.088 0.000 0.257 72 M C 1.892 178.186 176.300 -0.009 0.000 1.077 72 M CA 2.205 57.517 55.300 0.021 0.000 1.066 72 M CB -1.091 31.483 32.600 -0.043 0.000 1.380 72 M HN 0.279 8.551 8.290 -0.030 0.000 0.412 73 S N -1.275 114.384 115.700 -0.068 0.000 2.500 73 S HA -0.283 4.151 4.470 -0.061 0.000 0.239 73 S C 1.854 176.435 174.600 -0.031 0.000 0.989 73 S CA 2.584 60.744 58.200 -0.067 0.000 0.951 73 S CB -0.507 62.626 63.200 -0.111 0.000 0.759 73 S HN -0.287 7.917 8.310 -0.109 0.040 0.523 74 R N 1.023 121.513 120.500 -0.015 0.000 2.313 74 R HA -0.093 4.241 4.340 -0.011 0.000 0.199 74 R C -0.102 176.204 176.300 0.010 0.000 0.958 74 R CA 0.835 56.933 56.100 -0.004 0.000 1.047 74 R CB 0.318 30.620 30.300 0.003 0.000 0.955 74 R HN 0.339 8.399 8.270 -0.014 0.202 0.481 75 Q N -1.263 118.549 119.800 0.019 0.000 3.796 75 Q HA 0.077 4.430 4.340 0.022 0.000 0.203 75 Q C -2.322 173.703 176.000 0.043 0.000 0.746 75 Q CA 0.060 55.881 55.803 0.029 0.000 0.887 75 Q CB 1.323 30.082 28.738 0.035 0.000 1.565 75 Q HN -0.290 7.804 8.270 0.018 0.187 0.394 76 L N 0.288 121.535 121.223 0.040 0.000 2.349 76 L HA 0.251 4.637 4.340 0.077 0.000 0.278 76 L C -0.393 176.508 176.870 0.053 0.000 0.996 76 L CA -0.202 54.677 54.840 0.064 0.000 0.825 76 L CB 1.638 43.746 42.059 0.081 0.000 1.243 76 L HN 0.045 8.290 8.230 0.026 0.000 0.412 77 K N 0.000 120.432 120.400 0.054 0.000 0.000 77 K HA 0.000 4.344 4.320 0.040 0.000 0.000 77 K CA 0.000 56.312 56.287 0.042 0.000 0.000 77 K CB 0.000 32.530 32.500 0.050 0.000 0.000 77 K HN 0.000 8.285 8.250 0.058 0.000 0.000