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 1ucl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTTITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.082 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 V N 1.123 121.090 119.914 0.089 0.000 2.498 2 V HA 0.209 4.329 4.120 0.000 0.000 0.279 2 V C 0.769 176.948 176.094 0.141 0.000 1.048 2 V CA -0.182 62.206 62.300 0.147 0.000 0.967 2 V CB 1.444 33.385 31.823 0.197 0.000 0.988 2 V HN 0.542 8.732 8.190 -0.000 0.000 0.473 3 S N 4.812 120.605 115.700 0.154 0.000 4.183 3 S HA 0.457 4.927 4.470 0.000 0.000 0.195 3 S C 0.888 175.558 174.600 0.116 0.000 1.421 3 S CA 0.357 58.626 58.200 0.115 0.000 0.920 3 S CB -0.550 62.708 63.200 0.096 0.000 1.525 3 S HN 1.423 9.733 8.310 -0.000 0.000 0.447 4 G N 2.081 110.948 108.800 0.111 0.000 2.692 4 G HA2 -0.223 3.738 3.960 0.000 0.000 0.248 4 G HA3 -0.223 3.738 3.960 0.000 0.000 0.248 4 G C -0.263 174.703 174.900 0.110 0.000 1.340 4 G CA -0.338 44.820 45.100 0.097 0.000 0.896 4 G HN 0.525 8.815 8.290 -0.000 0.000 0.570 5 T N -0.860 113.741 114.554 0.078 0.000 2.932 5 T HA 0.689 5.039 4.350 0.000 0.000 0.289 5 T C -0.569 174.161 174.700 0.050 0.000 1.039 5 T CA 0.183 62.321 62.100 0.064 0.000 1.024 5 T CB 2.028 70.920 68.868 0.040 0.000 1.090 5 T HN 1.710 9.950 8.240 -0.000 0.000 0.496 6 V N 0.955 120.892 119.914 0.038 0.000 2.888 6 V HA 0.439 4.559 4.120 0.000 0.000 0.309 6 V C -0.642 175.446 176.094 -0.011 0.000 1.114 6 V CA -0.794 61.516 62.300 0.017 0.000 0.940 6 V CB 1.322 33.160 31.823 0.025 0.000 1.021 6 V HN 1.153 9.343 8.190 -0.000 0.000 0.426 7 c N 5.614 124.201 118.600 -0.022 0.000 2.662 7 c HA 0.187 4.757 4.570 0.000 0.000 0.420 7 c C 1.749 175.804 174.090 -0.057 0.000 1.314 7 c CA 0.062 56.371 56.329 -0.033 0.000 1.963 7 c CB 0.568 43.062 42.510 -0.028 0.000 2.686 7 c HN 0.991 9.221 8.230 -0.000 0.000 0.609 8 L N 3.914 125.102 121.223 -0.059 0.000 2.083 8 L HA -0.107 4.233 4.340 0.000 0.000 0.209 8 L C 2.574 179.393 176.870 -0.084 0.000 1.083 8 L CA 2.595 57.387 54.840 -0.079 0.000 0.752 8 L CB -0.749 41.274 42.059 -0.060 0.000 0.899 8 L HN 0.863 9.093 8.230 -0.000 0.000 0.433 9 S N -0.929 114.735 115.700 -0.060 0.000 2.469 9 S HA -0.029 4.441 4.470 0.000 0.000 0.238 9 S C 1.860 176.424 174.600 -0.060 0.000 0.998 9 S CA 0.655 58.823 58.200 -0.053 0.000 0.957 9 S CB -0.712 62.466 63.200 -0.037 0.000 0.764 9 S HN 0.503 8.813 8.310 -0.000 0.000 0.514 10 A N 0.542 123.320 122.820 -0.069 0.000 2.238 10 A HA 0.522 4.842 4.320 0.000 0.000 0.210 10 A C 0.864 178.384 177.584 -0.107 0.000 1.179 10 A CA -0.208 51.788 52.037 -0.068 0.000 0.827 10 A CB -0.193 18.777 19.000 -0.050 0.000 0.856 10 A HN 0.523 8.673 8.150 -0.000 0.000 0.488 11 L N -0.191 120.932 121.223 -0.167 0.000 2.431 11 L HA 0.357 4.698 4.340 0.000 0.000 0.260 11 L C -2.266 174.483 176.870 -0.201 0.000 1.098 11 L CA -2.381 52.287 54.840 -0.287 0.000 0.800 11 L CB 0.286 42.040 42.059 -0.508 0.000 1.210 11 L HN -0.046 8.184 8.230 -0.000 0.000 0.465 12 P HA 0.016 4.436 4.420 -0.000 0.000 0.267 12 P C -1.979 175.276 177.300 -0.075 0.000 1.200 12 P CA -0.870 62.178 63.100 -0.087 0.000 0.772 12 P CB 0.046 31.728 31.700 -0.030 0.000 0.855 13 P HA -0.190 4.230 4.420 -0.000 0.000 0.219 13 P C 0.797 178.090 177.300 -0.011 0.000 1.146 13 P CA 1.528 64.612 63.100 -0.028 0.000 0.808 13 P CB 0.194 31.885 31.700 -0.015 0.000 0.779 14 E N 0.386 120.591 120.200 0.008 0.000 2.204 14 E HA -0.092 4.258 4.350 0.000 0.000 0.195 14 E C 2.261 178.890 176.600 0.048 0.000 0.990 14 E CA 1.347 57.771 56.400 0.040 0.000 0.821 14 E CB -1.037 28.703 29.700 0.067 0.000 0.750 14 E HN 0.270 8.630 8.360 -0.000 0.000 0.477 15 A N 0.110 122.937 122.820 0.011 0.000 1.930 15 A HA -0.172 4.149 4.320 0.000 0.000 0.217 15 A C 2.309 179.895 177.584 0.003 0.000 1.175 15 A CA 1.845 53.887 52.037 0.009 0.000 0.627 15 A CB -0.806 18.107 19.000 -0.146 0.000 0.815 15 A HN 0.245 8.395 8.150 -0.000 0.000 0.443 16 T N 0.323 114.865 114.554 -0.020 0.000 2.777 16 T HA -0.116 4.234 4.350 0.000 0.000 0.266 16 T C 1.487 176.187 174.700 0.001 0.000 1.040 16 T CA 1.491 63.580 62.100 -0.018 0.000 1.141 16 T CB -0.399 68.454 68.868 -0.026 0.000 0.868 16 T HN 0.472 8.712 8.240 -0.000 0.000 0.444 17 D N 1.047 121.457 120.400 0.016 0.000 2.104 17 D HA -0.079 4.562 4.640 0.000 0.000 0.194 17 D C 2.337 178.669 176.300 0.052 0.000 0.994 17 D CA 1.300 55.317 54.000 0.028 0.000 0.830 17 D CB -0.726 40.099 40.800 0.041 0.000 0.959 17 D HN 0.312 8.682 8.370 -0.000 0.000 0.452 18 T N 1.394 115.997 114.554 0.082 0.000 2.684 18 T HA -0.110 4.240 4.350 0.000 0.000 0.267 18 T C 2.239 176.976 174.700 0.062 0.000 1.036 18 T CA 0.669 62.843 62.100 0.123 0.000 1.148 18 T CB -0.375 68.578 68.868 0.143 0.000 0.863 18 T HN 0.125 8.365 8.240 -0.000 0.000 0.436 19 L N 1.057 122.291 121.223 0.018 0.000 2.083 19 L HA -0.112 4.229 4.340 0.000 0.000 0.209 19 L C 2.587 179.440 176.870 -0.029 0.000 1.083 19 L CA 0.919 55.744 54.840 -0.025 0.000 0.752 19 L CB -0.569 41.475 42.059 -0.025 0.000 0.899 19 L HN 0.230 8.460 8.230 -0.000 0.000 0.433 20 N N 0.086 118.777 118.700 -0.017 0.000 2.188 20 N HA -0.123 4.617 4.740 0.000 0.000 0.184 20 N C 1.931 177.412 175.510 -0.049 0.000 1.018 20 N CA 1.173 54.204 53.050 -0.032 0.000 0.858 20 N CB -0.167 38.303 38.487 -0.028 0.000 0.989 20 N HN 0.324 8.704 8.380 -0.000 0.000 0.426 21 L N 0.567 121.771 121.223 -0.032 0.000 2.109 21 L HA -0.017 4.324 4.340 0.000 0.000 0.207 21 L C 2.122 178.939 176.870 -0.089 0.000 1.086 21 L CA 0.661 55.428 54.840 -0.122 0.000 0.760 21 L CB -0.295 41.713 42.059 -0.085 0.000 0.910 21 L HN 0.078 8.308 8.230 -0.000 0.000 0.437 22 I N 0.097 120.698 120.570 0.051 0.000 2.286 22 I HA -0.266 3.904 4.170 0.000 0.000 0.248 22 I C 2.752 178.846 176.117 -0.037 0.000 1.115 22 I CA 1.081 62.378 61.300 -0.005 0.000 1.392 22 I CB -0.424 37.407 38.000 -0.282 0.000 1.065 22 I HN 0.193 8.403 8.210 -0.000 0.000 0.418 23 A N 0.418 123.204 122.820 -0.056 0.000 2.019 23 A HA -0.176 4.145 4.320 0.000 0.000 0.219 23 A C 2.273 179.825 177.584 -0.053 0.000 1.164 23 A CA 1.973 53.978 52.037 -0.053 0.000 0.644 23 A CB -0.509 18.460 19.000 -0.050 0.000 0.805 23 A HN 0.523 8.673 8.150 -0.000 0.000 0.449 24 S N -1.762 113.892 115.700 -0.077 0.000 2.554 24 S HA 0.184 4.655 4.470 0.000 0.000 0.226 24 S C -0.057 174.483 174.600 -0.100 0.000 0.980 24 S CA 0.430 58.576 58.200 -0.089 0.000 0.939 24 S CB -0.127 63.006 63.200 -0.113 0.000 0.832 24 S HN 0.458 8.768 8.310 -0.000 0.000 0.486 25 D N 1.554 121.918 120.400 -0.060 0.000 2.772 25 D HA -0.123 4.517 4.640 0.000 0.000 0.233 25 D C 0.895 177.093 176.300 -0.171 0.000 1.143 25 D CA 1.376 55.392 54.000 0.026 0.000 0.700 25 D CB -1.669 39.154 40.800 0.039 0.000 1.076 25 D HN 1.029 9.399 8.370 -0.000 0.000 0.430 26 G N -0.038 108.345 108.800 -0.695 0.000 2.593 26 G HA2 -0.254 3.707 3.960 0.000 0.000 0.237 26 G HA3 -0.254 3.707 3.960 0.000 0.000 0.237 26 G C -2.275 172.343 174.900 -0.469 0.000 1.312 26 G CA -0.211 44.199 45.100 -1.149 0.000 0.896 26 G HN 0.270 8.560 8.290 -0.000 0.000 0.574 27 P HA 0.490 4.910 4.420 -0.000 0.000 0.270 27 P C -0.615 176.428 177.300 -0.429 0.000 1.223 27 P CA 0.184 63.118 63.100 -0.276 0.000 0.785 27 P CB 0.282 31.926 31.700 -0.094 0.000 0.923 28 F N 0.757 120.748 119.950 0.069 0.000 2.483 28 F HA 0.340 4.867 4.527 0.001 0.000 0.329 28 F C -0.488 175.335 175.800 0.039 0.000 1.064 28 F CA -1.915 56.140 58.000 0.091 0.000 0.986 28 F CB 0.262 39.367 39.000 0.176 0.000 1.218 28 F HN 0.252 8.552 8.300 -0.000 0.000 0.484 29 P HA -0.143 4.277 4.420 -0.000 0.000 0.220 29 P C -0.706 176.442 177.300 -0.253 0.000 1.148 29 P CA 1.510 64.561 63.100 -0.083 0.000 0.803 29 P CB 0.140 31.753 31.700 -0.145 0.000 0.782 30 Y N 0.033 120.434 120.300 0.168 0.000 2.350 30 Y HA 0.197 4.747 4.550 0.001 0.000 0.338 30 Y C 1.871 177.844 175.900 0.121 0.000 0.961 30 Y CA -0.544 57.624 58.100 0.113 0.000 1.100 30 Y CB 1.599 40.106 38.460 0.078 0.000 1.179 30 Y HN -0.163 8.117 8.280 -0.000 0.000 0.454 31 S N 0.789 116.624 115.700 0.226 0.000 2.465 31 S HA -0.219 4.251 4.470 0.000 0.000 0.241 31 S C 1.727 176.405 174.600 0.130 0.000 1.000 31 S CA 1.455 59.756 58.200 0.168 0.000 0.964 31 S CB 0.013 63.286 63.200 0.121 0.000 0.763 31 S HN 0.795 9.105 8.310 -0.000 0.000 0.512 32 Q N 1.804 121.682 119.800 0.129 0.000 2.245 32 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 32 Q C -0.513 175.452 176.000 -0.059 0.000 0.955 32 Q CA 0.764 56.591 55.803 0.040 0.000 0.870 32 Q CB -0.689 28.068 28.738 0.032 0.000 0.945 32 Q HN 0.476 8.746 8.270 -0.000 0.000 0.461 33 D N 0.366 120.735 120.400 -0.051 0.000 2.487 33 D HA 0.181 4.821 4.640 0.000 0.000 0.243 33 D C 0.827 176.771 176.300 -0.593 0.000 1.154 33 D CA 1.662 55.463 54.000 -0.332 0.000 0.876 33 D CB 0.523 41.162 40.800 -0.268 0.000 1.161 33 D HN 0.457 8.827 8.370 -0.000 0.000 0.478 34 G N 0.791 108.982 108.800 -1.014 0.000 2.201 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.212 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.212 34 G C 0.469 175.203 174.900 -0.276 0.000 0.994 34 G CA 0.074 44.695 45.100 -0.800 0.000 0.644 34 G HN 0.679 8.969 8.290 -0.000 0.000 0.508 35 V N -0.410 119.373 119.914 -0.219 0.000 3.237 35 V HA 0.700 4.820 4.120 0.000 0.000 0.305 35 V C 1.375 177.436 176.094 -0.055 0.000 1.096 35 V CA -0.648 61.616 62.300 -0.061 0.000 1.130 35 V CB 1.353 33.145 31.823 -0.052 0.000 1.048 35 V HN 0.607 8.797 8.190 -0.000 0.000 0.484 36 V N 3.077 122.922 119.914 -0.115 0.000 2.740 36 V HA 0.142 4.263 4.120 0.000 0.000 0.303 36 V C 0.043 176.052 176.094 -0.142 0.000 1.054 36 V CA 0.186 62.272 62.300 -0.357 0.000 1.106 36 V CB 0.549 32.042 31.823 -0.549 0.000 0.957 36 V HN 0.791 8.981 8.190 -0.000 0.000 0.486 37 F N 3.853 123.649 119.950 -0.257 0.000 2.385 37 F HA 0.347 4.875 4.527 0.000 0.000 0.360 37 F C 1.163 176.896 175.800 -0.111 0.000 1.122 37 F CA -0.350 57.557 58.000 -0.155 0.000 1.090 37 F CB 1.365 40.303 39.000 -0.104 0.000 1.150 37 F HN 0.598 8.898 8.300 -0.000 0.000 0.472 38 Q N 2.851 122.263 119.800 -0.646 0.000 2.369 38 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 38 Q C 0.596 176.238 176.000 -0.598 0.000 0.963 38 Q CA 0.858 56.395 55.803 -0.442 0.000 0.894 38 Q CB -0.174 28.396 28.738 -0.281 0.000 0.965 38 Q HN 0.808 9.078 8.270 -0.000 0.000 0.475 39 N N 0.504 118.394 118.700 -1.351 0.000 2.727 39 N HA -0.240 4.500 4.740 0.000 0.000 0.249 39 N C 0.436 175.692 175.510 -0.423 0.000 1.048 39 N CA 0.733 53.287 53.050 -0.826 0.000 0.714 39 N CB -0.599 37.646 38.487 -0.404 0.000 0.959 39 N HN 0.188 8.568 8.380 -0.000 0.000 0.544 40 R N 0.333 120.564 120.500 -0.448 0.000 2.133 40 R HA -0.134 4.206 4.340 0.000 0.000 0.247 40 R C 0.980 177.195 176.300 -0.142 0.000 1.151 40 R CA 2.229 58.184 56.100 -0.241 0.000 0.971 40 R CB -0.095 30.069 30.300 -0.227 0.000 0.866 40 R HN 0.487 8.757 8.270 -0.000 0.000 0.447 41 E N -0.581 119.552 120.200 -0.111 0.000 2.465 41 E HA 0.101 4.451 4.350 0.000 0.000 0.191 41 E C 0.069 176.650 176.600 -0.030 0.000 1.053 41 E CA 0.536 56.912 56.400 -0.040 0.000 0.869 41 E CB 0.635 30.344 29.700 0.016 0.000 0.977 41 E HN 0.226 8.586 8.360 -0.000 0.000 0.483 42 S N -0.542 115.119 115.700 -0.066 0.000 3.641 42 S HA -0.205 4.265 4.470 0.000 0.000 0.346 42 S C 1.082 175.659 174.600 -0.039 0.000 1.074 42 S CA 0.479 58.644 58.200 -0.060 0.000 1.026 42 S CB -1.544 61.632 63.200 -0.040 0.000 0.908 42 S HN 0.234 8.544 8.310 -0.000 0.000 0.479 43 V N 0.282 120.187 119.914 -0.015 0.000 2.453 43 V HA 0.063 4.183 4.120 0.000 0.000 0.247 43 V C 1.565 177.608 176.094 -0.084 0.000 1.048 43 V CA 1.816 64.136 62.300 0.035 0.000 1.049 43 V CB -0.287 31.674 31.823 0.230 0.000 0.672 43 V HN 0.579 8.769 8.190 -0.000 0.000 0.457 44 L N -0.238 120.828 121.223 -0.262 0.000 2.431 44 L HA 0.373 4.713 4.340 0.000 0.000 0.260 44 L C -2.271 174.492 176.870 -0.179 0.000 1.098 44 L CA -1.965 52.623 54.840 -0.419 0.000 0.800 44 L CB 0.130 41.639 42.059 -0.918 0.000 1.210 44 L HN -0.007 8.223 8.230 -0.000 0.000 0.465 45 P HA -0.005 4.415 4.420 -0.000 0.000 0.266 45 P C -0.750 176.567 177.300 0.029 0.000 1.195 45 P CA 0.009 63.112 63.100 0.006 0.000 0.768 45 P CB 0.300 32.028 31.700 0.046 0.000 0.838 46 T N 4.762 119.304 114.554 -0.019 0.000 2.853 46 T HA 0.149 4.499 4.350 0.000 0.000 0.298 46 T C 0.085 174.719 174.700 -0.110 0.000 0.978 46 T CA 0.158 62.239 62.100 -0.032 0.000 1.152 46 T CB -0.224 68.622 68.868 -0.038 0.000 0.914 46 T HN 0.313 8.553 8.240 -0.000 0.000 0.539 47 Q N 1.280 121.008 119.800 -0.120 0.000 2.565 47 Q HA 0.437 4.777 4.340 0.000 0.000 0.294 47 Q C -0.261 175.667 176.000 -0.120 0.000 1.005 47 Q CA -0.805 54.813 55.803 -0.308 0.000 0.771 47 Q CB 1.971 30.164 28.738 -0.909 0.000 1.486 47 Q HN 0.764 9.034 8.270 -0.000 0.000 0.422 48 S N -0.236 115.414 115.700 -0.083 0.000 2.593 48 S HA 0.247 4.717 4.470 0.000 0.000 0.269 48 S C -0.083 174.565 174.600 0.080 0.000 1.334 48 S CA -0.524 57.692 58.200 0.027 0.000 1.015 48 S CB 0.256 63.483 63.200 0.046 0.000 0.912 48 S HN 0.509 8.819 8.310 -0.000 0.000 0.541 49 Y N 1.671 121.967 120.300 -0.008 0.000 2.717 49 Y HA 0.354 4.905 4.550 0.000 0.000 0.330 49 Y C 1.446 177.345 175.900 -0.002 0.000 1.217 49 Y CA 1.319 59.411 58.100 -0.013 0.000 1.506 49 Y CB -0.359 38.084 38.460 -0.030 0.000 1.268 49 Y HN 1.262 9.542 8.280 -0.000 0.000 0.561 50 G N 3.920 112.322 108.800 -0.664 0.000 2.194 50 G HA2 -0.394 3.566 3.960 0.000 0.000 0.236 50 G HA3 -0.394 3.566 3.960 0.000 0.000 0.236 50 G C 0.674 175.434 174.900 -0.234 0.000 0.987 50 G CA 0.366 45.138 45.100 -0.547 0.000 0.635 50 G HN 0.782 9.072 8.290 -0.000 0.000 0.520 51 Y N 0.674 120.803 120.300 -0.284 0.000 2.314 51 Y HA 0.410 4.960 4.550 0.001 0.000 0.293 51 Y C 0.921 176.636 175.900 -0.308 0.000 1.129 51 Y CA 0.966 58.886 58.100 -0.300 0.000 1.201 51 Y CB 0.123 38.307 38.460 -0.460 0.000 0.999 51 Y HN 0.297 8.577 8.280 -0.000 0.000 0.541 52 Y N -0.306 120.044 120.300 0.083 0.000 2.446 52 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 52 Y C -0.637 175.159 175.900 -0.172 0.000 1.055 52 Y CA -1.001 57.166 58.100 0.111 0.000 1.101 52 Y CB 1.205 39.832 38.460 0.278 0.000 1.221 52 Y HN -0.080 8.200 8.280 -0.000 0.000 0.460 53 H N -0.508 118.725 119.070 0.272 0.000 2.851 53 H HA 0.432 4.988 4.556 0.000 0.000 0.372 53 H C -1.174 174.183 175.328 0.047 0.000 1.158 53 H CA -1.267 54.836 56.048 0.093 0.000 1.159 53 H CB 1.882 31.668 29.762 0.040 0.000 1.757 53 H HN 0.636 8.916 8.280 -0.000 0.000 0.546 54 E N 1.522 121.674 120.200 -0.080 0.000 2.227 54 E HA 0.564 4.914 4.350 0.000 0.000 0.268 54 E C -1.446 174.878 176.600 -0.460 0.000 0.907 54 E CA -0.885 55.450 56.400 -0.109 0.000 0.786 54 E CB 2.018 31.719 29.700 0.002 0.000 1.191 54 E HN 0.424 8.784 8.360 -0.000 0.000 0.411 55 Y N 0.231 120.508 120.300 -0.037 0.000 2.524 55 Y HA 0.315 4.866 4.550 0.000 0.000 0.347 55 Y C -0.097 175.789 175.900 -0.023 0.000 1.005 55 Y CA -1.112 56.935 58.100 -0.088 0.000 1.025 55 Y CB 2.482 40.871 38.460 -0.120 0.000 1.275 55 Y HN 0.459 8.739 8.280 -0.000 0.000 0.460 56 T N 1.511 116.151 114.554 0.144 0.000 2.884 56 T HA 0.279 4.629 4.350 0.000 0.000 0.298 56 T C -0.172 174.633 174.700 0.174 0.000 0.998 56 T CA -0.194 61.971 62.100 0.109 0.000 1.124 56 T CB 0.372 69.314 68.868 0.123 0.000 0.931 56 T HN 0.539 8.779 8.240 -0.000 0.000 0.531 57 T N 4.101 118.729 114.554 0.124 0.000 2.821 57 T HA 0.394 4.744 4.350 0.000 0.000 0.307 57 T C 0.699 175.480 174.700 0.134 0.000 1.034 57 T CA -0.511 61.684 62.100 0.158 0.000 0.953 57 T CB 0.020 69.018 68.868 0.217 0.000 0.968 57 T HN 0.437 8.677 8.240 -0.000 0.000 0.462 58 I N 3.117 123.780 120.570 0.155 0.000 2.752 58 I HA -0.003 4.168 4.170 0.000 0.000 0.289 58 I C 0.876 177.055 176.117 0.104 0.000 1.197 58 I CA 0.532 61.920 61.300 0.147 0.000 1.432 58 I CB 0.381 38.469 38.000 0.146 0.000 1.359 58 I HN 0.433 8.643 8.210 -0.000 0.000 0.571 59 T N 7.657 122.264 114.554 0.089 0.000 2.743 59 T HA 0.290 4.641 4.350 0.000 0.000 0.292 59 T C -2.210 172.527 174.700 0.061 0.000 0.972 59 T CA -1.182 60.957 62.100 0.065 0.000 0.967 59 T CB 1.042 69.938 68.868 0.047 0.000 0.926 59 T HN 0.322 8.562 8.240 -0.000 0.000 0.459 60 P HA 0.177 4.597 4.420 -0.000 0.000 0.262 60 P C 1.121 178.444 177.300 0.038 0.000 1.182 60 P CA 0.921 64.046 63.100 0.041 0.000 0.761 60 P CB 0.275 31.994 31.700 0.032 0.000 0.795 61 G N 1.987 110.810 108.800 0.038 0.000 2.245 61 G HA2 -0.249 3.712 3.960 0.000 0.000 0.264 61 G HA3 -0.249 3.712 3.960 0.000 0.000 0.264 61 G C 0.481 175.405 174.900 0.039 0.000 0.985 61 G CA 0.072 45.192 45.100 0.034 0.000 0.625 61 G HN 0.879 9.169 8.290 -0.000 0.000 0.536 62 A N -0.117 122.733 122.820 0.049 0.000 2.440 62 A HA 0.709 5.030 4.320 0.000 0.000 0.251 62 A C 1.256 178.882 177.584 0.070 0.000 1.089 62 A CA 0.759 52.829 52.037 0.054 0.000 0.779 62 A CB 0.269 19.303 19.000 0.057 0.000 1.022 62 A HN 0.465 8.615 8.150 -0.000 0.000 0.492 63 R N 0.378 120.915 120.500 0.061 0.000 2.161 63 R HA 0.028 4.368 4.340 0.000 0.000 0.213 63 R C 1.012 177.368 176.300 0.095 0.000 1.055 63 R CA 1.292 57.434 56.100 0.070 0.000 0.996 63 R CB -0.106 30.225 30.300 0.051 0.000 0.901 63 R HN 0.890 9.160 8.270 -0.000 0.000 0.456 64 T N -2.484 112.116 114.554 0.078 0.000 2.889 64 T HA 0.262 4.612 4.350 0.000 0.000 0.278 64 T C 0.939 175.670 174.700 0.052 0.000 0.995 64 T CA -0.853 61.286 62.100 0.065 0.000 0.966 64 T CB 1.543 70.431 68.868 0.032 0.000 1.237 64 T HN -0.070 8.170 8.240 -0.000 0.000 0.591 65 R N 0.055 120.518 120.500 -0.061 0.000 2.280 65 R HA 0.277 4.617 4.340 0.000 0.000 0.207 65 R C 1.563 177.821 176.300 -0.070 0.000 1.043 65 R CA 0.659 56.654 56.100 -0.176 0.000 1.006 65 R CB -1.011 29.068 30.300 -0.368 0.000 0.885 65 R HN 1.001 9.271 8.270 -0.000 0.000 0.467 66 G N 0.126 108.914 108.800 -0.020 0.000 2.598 66 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 66 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 66 G C 0.492 175.373 174.900 -0.031 0.000 1.302 66 G CA 0.212 45.306 45.100 -0.009 0.000 0.903 66 G HN 0.297 8.587 8.290 -0.000 0.000 0.575 67 T N -2.244 112.274 114.554 -0.060 0.000 3.044 67 T HA 0.442 4.792 4.350 0.000 0.000 0.260 67 T C 0.853 175.379 174.700 -0.290 0.000 1.019 67 T CA 0.566 62.589 62.100 -0.128 0.000 0.921 67 T CB 0.169 68.996 68.868 -0.068 0.000 1.053 67 T HN 0.703 8.943 8.240 -0.000 0.000 0.533 68 R N 1.505 121.872 120.500 -0.221 0.000 2.312 68 R HA 0.734 5.074 4.340 0.000 0.000 0.311 68 R C -0.228 175.919 176.300 -0.255 0.000 1.004 68 R CA -0.734 55.206 56.100 -0.267 0.000 0.902 68 R CB 1.001 31.283 30.300 -0.029 0.000 1.073 68 R HN 0.147 8.417 8.270 -0.000 0.000 0.457 69 R N 2.479 122.764 120.500 -0.359 0.000 2.764 69 R HA 0.490 4.830 4.340 0.000 0.000 0.270 69 R C -0.885 175.382 176.300 -0.055 0.000 1.014 69 R CA -0.875 55.118 56.100 -0.178 0.000 0.904 69 R CB 1.802 31.945 30.300 -0.260 0.000 1.236 69 R HN 0.500 8.770 8.270 -0.000 0.000 0.466 70 I N 2.224 122.860 120.570 0.110 0.000 2.436 70 I HA 0.339 4.509 4.170 0.000 0.000 0.289 70 I C -0.706 175.537 176.117 0.209 0.000 1.010 70 I CA -1.011 60.406 61.300 0.196 0.000 1.098 70 I CB 1.809 39.935 38.000 0.210 0.000 1.266 70 I HN 0.306 8.516 8.210 -0.000 0.000 0.434 71 I N 5.505 126.185 120.570 0.183 0.000 2.339 71 I HA 0.226 4.396 4.170 0.000 0.000 0.290 71 I C 0.613 176.909 176.117 0.298 0.000 0.994 71 I CA -0.236 61.141 61.300 0.128 0.000 1.191 71 I CB 1.741 39.580 38.000 -0.269 0.000 1.343 71 I HN 0.518 8.728 8.210 -0.000 0.000 0.458 72 T N 2.479 117.246 114.554 0.356 0.000 2.909 72 T HA 0.796 5.147 4.350 0.000 0.000 0.286 72 T C 0.205 175.135 174.700 0.382 0.000 1.002 72 T CA -0.772 61.508 62.100 0.300 0.000 1.074 72 T CB 1.420 70.430 68.868 0.237 0.000 0.984 72 T HN 0.709 8.949 8.240 -0.000 0.000 0.495 73 G N 1.010 109.967 108.800 0.262 0.000 2.432 73 G HA2 0.452 4.412 3.960 0.000 0.000 0.331 73 G HA3 0.452 4.412 3.960 0.000 0.000 0.331 73 G C 0.519 175.222 174.900 -0.329 0.000 1.170 73 G CA -0.684 44.472 45.100 0.094 0.000 0.943 73 G HN 0.668 8.958 8.290 -0.000 0.000 0.483 74 E N 0.357 119.949 120.200 -1.012 0.000 2.338 74 E HA -0.010 4.340 4.350 0.000 0.000 0.197 74 E C 1.757 178.158 176.600 -0.330 0.000 1.007 74 E CA 0.411 56.436 56.400 -0.625 0.000 0.849 74 E CB 0.039 29.314 29.700 -0.709 0.000 0.774 74 E HN 0.541 8.901 8.360 -0.000 0.000 0.506 75 A N 1.095 123.775 122.820 -0.233 0.000 2.425 75 A HA 0.154 4.475 4.320 0.000 0.000 0.242 75 A C 0.363 177.925 177.584 -0.037 0.000 1.077 75 A CA -0.154 51.864 52.037 -0.032 0.000 0.781 75 A CB 0.139 19.200 19.000 0.101 0.000 1.020 75 A HN 0.005 8.155 8.150 -0.000 0.000 0.494 76 T N 2.962 117.504 114.554 -0.020 0.000 2.871 76 T HA 0.213 4.564 4.350 0.000 0.000 0.296 76 T C 0.211 174.896 174.700 -0.025 0.000 0.998 76 T CA 0.665 62.750 62.100 -0.025 0.000 1.162 76 T CB 0.204 69.063 68.868 -0.015 0.000 0.947 76 T HN 0.709 8.949 8.240 -0.000 0.000 0.536 77 Q N -0.354 119.423 119.800 -0.038 0.000 2.494 77 Q HA -0.201 4.140 4.340 0.000 0.000 0.266 77 Q C 0.021 175.980 176.000 -0.069 0.000 1.053 77 Q CA 0.977 56.752 55.803 -0.047 0.000 1.029 77 Q CB -1.751 26.965 28.738 -0.037 0.000 1.423 77 Q HN 0.952 9.222 8.270 -0.000 0.000 0.516 78 E N 1.178 121.338 120.200 -0.067 0.000 2.046 78 E HA 0.266 4.617 4.350 0.000 0.000 0.279 78 E C -0.859 175.646 176.600 -0.158 0.000 0.989 78 E CA -0.156 56.175 56.400 -0.115 0.000 0.798 78 E CB 0.632 30.341 29.700 0.014 0.000 1.086 78 E HN 0.049 8.409 8.360 -0.000 0.000 0.399 79 D N 3.965 124.174 120.400 -0.319 0.000 2.934 79 D HA 0.201 4.842 4.640 0.000 0.000 0.230 79 D C -1.240 174.841 176.300 -0.365 0.000 1.204 79 D CA -0.431 53.447 54.000 -0.202 0.000 0.873 79 D CB 1.363 42.124 40.800 -0.066 0.000 1.645 79 D HN 0.377 8.747 8.370 -0.000 0.000 0.502 80 Y N 0.577 120.946 120.300 0.116 0.000 2.393 80 Y HA 0.363 4.913 4.550 0.000 0.000 0.341 80 Y C -0.574 175.476 175.900 0.249 0.000 0.988 80 Y CA -1.044 57.150 58.100 0.157 0.000 1.078 80 Y CB 1.722 40.201 38.460 0.032 0.000 1.203 80 Y HN 0.332 8.612 8.280 -0.000 0.000 0.453 81 Y N 1.782 122.256 120.300 0.290 0.000 2.352 81 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 81 Y C -0.472 175.502 175.900 0.123 0.000 0.992 81 Y CA -0.695 57.505 58.100 0.168 0.000 1.100 81 Y CB 1.754 40.261 38.460 0.077 0.000 1.192 81 Y HN 0.623 8.903 8.280 -0.000 0.000 0.458 82 T N 3.589 117.668 114.554 -0.792 0.000 2.848 82 T HA 0.520 4.871 4.350 0.000 0.000 0.285 82 T C 0.378 174.422 174.700 -1.093 0.000 0.995 82 T CA -0.076 61.507 62.100 -0.862 0.000 0.970 82 T CB 0.841 69.117 68.868 -0.986 0.000 0.976 82 T HN 0.902 9.142 8.240 -0.000 0.000 0.441 83 G N 2.138 110.522 108.800 -0.693 0.000 3.228 83 G HA2 0.198 4.158 3.960 0.000 0.000 0.245 83 G HA3 0.198 4.158 3.960 0.000 0.000 0.245 83 G C 0.133 174.877 174.900 -0.260 0.000 1.051 83 G CA -0.218 44.636 45.100 -0.411 0.000 0.809 83 G HN 0.766 9.056 8.290 -0.000 0.000 0.531 84 D N -1.476 118.742 120.400 -0.304 0.000 2.891 84 D HA 0.108 4.748 4.640 0.000 0.000 0.312 84 D C 0.488 176.687 176.300 -0.170 0.000 1.354 84 D CA -1.211 52.675 54.000 -0.190 0.000 0.838 84 D CB -0.892 39.822 40.800 -0.144 0.000 1.117 84 D HN 0.143 8.513 8.370 -0.000 0.000 0.473 85 H N 1.305 120.120 119.070 -0.425 0.000 2.672 85 H HA -0.289 4.267 4.556 0.000 0.000 0.325 85 H C -0.524 174.558 175.328 -0.411 0.000 1.158 85 H CA 1.092 56.829 56.048 -0.518 0.000 1.134 85 H CB -1.445 28.176 29.762 -0.235 0.000 1.553 85 H HN 0.461 8.741 8.280 -0.000 0.000 0.419 86 Y N -3.511 116.586 120.300 -0.339 0.000 4.907 86 Y HA -0.389 4.161 4.550 0.000 0.000 0.246 86 Y C 1.842 177.552 175.900 -0.316 0.000 0.968 86 Y CA 1.601 59.480 58.100 -0.368 0.000 1.961 86 Y CB -2.035 36.468 38.460 0.072 0.000 1.487 86 Y HN 0.496 8.776 8.280 -0.000 0.000 0.575 87 A N 0.001 122.716 122.820 -0.176 0.000 1.855 87 A HA 0.139 4.460 4.320 0.000 0.000 0.215 87 A C 1.468 178.957 177.584 -0.158 0.000 1.191 87 A CA 2.002 53.983 52.037 -0.093 0.000 0.613 87 A CB -0.377 18.579 19.000 -0.074 0.000 0.829 87 A HN 0.694 8.844 8.150 -0.000 0.000 0.442 88 T N -4.350 110.008 114.554 -0.327 0.000 2.916 88 T HA 0.704 5.054 4.350 0.000 0.000 0.292 88 T C -0.873 173.532 174.700 -0.491 0.000 1.055 88 T CA -0.695 61.265 62.100 -0.233 0.000 1.009 88 T CB 1.596 70.405 68.868 -0.099 0.000 1.118 88 T HN 0.092 8.332 8.240 -0.000 0.000 0.497 89 F N -0.045 119.907 119.950 0.005 0.000 2.588 89 F HA 0.707 5.234 4.527 0.001 0.000 0.310 89 F C 0.085 175.960 175.800 0.125 0.000 1.082 89 F CA -0.731 57.291 58.000 0.035 0.000 0.929 89 F CB 2.899 41.887 39.000 -0.019 0.000 1.254 89 F HN 0.670 8.970 8.300 -0.000 0.000 0.455 90 S N 2.192 118.133 115.700 0.403 0.000 2.538 90 S HA 0.533 5.004 4.470 0.000 0.000 0.288 90 S C -1.376 173.419 174.600 0.325 0.000 1.108 90 S CA -0.548 57.840 58.200 0.313 0.000 0.971 90 S CB 1.911 65.248 63.200 0.227 0.000 1.041 90 S HN 0.509 8.819 8.310 -0.000 0.000 0.483 91 L N 3.891 125.252 121.223 0.229 0.000 2.410 91 L HA 0.411 4.751 4.340 0.000 0.000 0.273 91 L C -0.734 176.139 176.870 0.005 0.000 1.152 91 L CA 0.370 55.219 54.840 0.016 0.000 0.855 91 L CB -0.024 42.029 42.059 -0.010 0.000 1.129 91 L HN 0.573 8.803 8.230 -0.000 0.000 0.463 92 I N 4.532 125.071 120.570 -0.051 0.000 2.371 92 I HA 0.162 4.332 4.170 0.000 0.000 0.290 92 I C -0.188 175.900 176.117 -0.048 0.000 1.028 92 I CA -0.299 60.986 61.300 -0.025 0.000 1.345 92 I CB 0.946 38.939 38.000 -0.013 0.000 1.407 92 I HN 0.526 8.736 8.210 -0.000 0.000 0.501 93 D N 6.306 126.686 120.400 -0.033 0.000 2.443 93 D HA 0.141 4.782 4.640 0.000 0.000 0.221 93 D C 0.555 176.835 176.300 -0.033 0.000 1.097 93 D CA -0.216 53.766 54.000 -0.031 0.000 0.865 93 D CB 1.158 41.946 40.800 -0.019 0.000 1.034 93 D HN 0.493 8.863 8.370 -0.000 0.000 0.511 94 Q N 1.096 120.874 119.800 -0.036 0.000 2.488 94 Q HA -0.047 4.294 4.340 0.000 0.000 0.211 94 Q C 1.542 177.524 176.000 -0.029 0.000 0.967 94 Q CA 0.804 56.587 55.803 -0.034 0.000 0.926 94 Q CB 0.273 28.989 28.738 -0.036 0.000 0.992 94 Q HN 0.540 8.810 8.270 -0.000 0.000 0.506 95 T N -3.022 111.517 114.554 -0.025 0.000 3.129 95 T HA 0.082 4.432 4.350 0.000 0.000 0.251 95 T C 0.774 175.462 174.700 -0.019 0.000 1.117 95 T CA 0.025 62.112 62.100 -0.020 0.000 1.034 95 T CB -0.458 68.400 68.868 -0.016 0.000 0.968 95 T HN 0.368 8.608 8.240 -0.000 0.000 0.526 96 c N 0.000 118.587 118.600 -0.022 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.317 56.329 -0.021 0.000 1.963 96 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 96 c HN 0.000 8.230 8.230 -0.000 0.000 0.568