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 2kg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 4.533 4.480 0.088 0.000 0.227 1 M C 0.000 176.410 176.300 0.184 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 A N 0.115 122.996 122.820 0.103 0.000 2.532 2 A HA 0.298 4.688 4.320 0.116 0.000 0.273 2 A C -0.670 176.922 177.584 0.013 0.000 1.342 2 A CA -0.661 51.420 52.037 0.074 0.000 0.929 2 A CB -0.104 18.927 19.000 0.052 0.000 1.051 2 A HN 0.296 8.490 8.150 0.073 0.000 0.521 3 T N 1.269 115.826 114.554 0.004 0.000 2.799 3 T HA -0.164 4.172 4.350 -0.024 0.000 0.296 3 T C -0.670 173.961 174.700 -0.115 0.000 0.947 3 T CA 0.497 62.575 62.100 -0.037 0.000 1.141 3 T CB 0.257 69.116 68.868 -0.014 0.000 0.891 3 T HN -0.532 7.628 8.240 0.051 0.112 0.533 4 L N 6.015 127.182 121.223 -0.093 0.000 2.628 4 L HA -0.409 3.946 4.340 -0.126 -0.091 0.292 4 L C 0.140 176.917 176.870 -0.155 0.000 1.250 4 L CA 1.038 55.809 54.840 -0.114 0.000 0.892 4 L CB -0.067 41.949 42.059 -0.071 0.000 1.138 4 L HN 0.278 8.472 8.230 -0.060 0.000 0.502 5 L N 2.030 123.140 121.223 -0.189 0.000 2.379 5 L HA 0.049 4.360 4.340 -0.227 -0.106 0.269 5 L C 0.014 176.818 176.870 -0.111 0.000 1.084 5 L CA -0.514 54.206 54.840 -0.201 0.000 0.802 5 L CB 1.240 43.149 42.059 -0.251 0.000 1.175 5 L HN 0.688 9.305 8.230 -0.167 -0.487 0.448 6 T N -2.879 111.626 114.554 -0.082 0.000 2.889 6 T HA 0.325 4.633 4.350 -0.070 0.000 0.278 6 T C 0.883 175.557 174.700 -0.044 0.000 0.995 6 T CA -1.826 60.239 62.100 -0.059 0.000 0.966 6 T CB 2.049 70.892 68.868 -0.041 0.000 1.237 6 T HN 0.771 9.412 8.240 -0.083 -0.450 0.591 7 T N 1.870 116.381 114.554 -0.071 0.000 2.665 7 T HA -0.381 3.856 4.350 -0.188 0.000 0.268 7 T C 2.075 176.825 174.700 0.083 0.000 1.035 7 T CA 4.963 66.996 62.100 -0.111 0.000 1.151 7 T CB -0.465 68.278 68.868 -0.208 0.000 0.862 7 T HN 0.207 8.397 8.240 -0.084 0.000 0.438 8 D N 0.219 120.666 120.400 0.078 0.000 2.178 8 D HA -0.249 4.505 4.640 0.190 0.000 0.201 8 D C 1.661 178.036 176.300 0.124 0.000 0.980 8 D CA 3.886 57.961 54.000 0.124 0.000 0.842 8 D CB -0.040 40.805 40.800 0.075 0.000 0.948 8 D HN 0.290 8.675 8.370 0.025 0.000 0.472 9 D N -0.218 120.234 120.400 0.087 0.000 2.117 9 D HA -0.283 4.429 4.640 0.120 0.000 0.197 9 D C 2.074 178.455 176.300 0.135 0.000 0.987 9 D CA 3.582 57.639 54.000 0.095 0.000 0.829 9 D CB 0.207 41.009 40.800 0.004 0.000 0.961 9 D HN -0.788 7.503 8.370 0.051 0.110 0.460 10 L N 0.040 121.352 121.223 0.149 0.000 2.017 10 L HA -0.275 4.163 4.340 0.163 0.000 0.208 10 L C 1.275 178.271 176.870 0.210 0.000 1.073 10 L CA 2.678 57.640 54.840 0.202 0.000 0.745 10 L CB -0.132 42.075 42.059 0.246 0.000 0.894 10 L HN -0.451 7.851 8.230 0.120 0.000 0.432 11 R N -1.002 119.675 120.500 0.294 0.000 2.094 11 R HA -0.515 3.661 4.340 -0.272 0.000 0.239 11 R C 2.068 178.377 176.300 0.014 0.000 1.137 11 R CA 3.913 60.050 56.100 0.060 0.000 0.943 11 R CB -0.261 30.149 30.300 0.183 0.000 0.850 11 R HN 0.261 8.723 8.270 0.415 0.057 0.433 12 R N -2.556 117.989 120.500 0.076 0.000 2.096 12 R HA -0.394 3.975 4.340 0.049 0.000 0.240 12 R C 2.244 178.586 176.300 0.069 0.000 1.139 12 R CA 3.379 59.520 56.100 0.069 0.000 0.952 12 R CB -0.344 30.012 30.300 0.094 0.000 0.854 12 R HN 0.170 8.507 8.270 0.112 0.000 0.436 13 A N -0.610 122.267 122.820 0.095 0.000 1.930 13 A HA -0.225 4.151 4.320 0.095 0.000 0.217 13 A C 2.132 179.779 177.584 0.104 0.000 1.175 13 A CA 3.018 55.118 52.037 0.104 0.000 0.627 13 A CB -0.523 18.556 19.000 0.132 0.000 0.815 13 A HN -0.541 7.677 8.150 0.114 0.000 0.443 14 L N -3.062 118.195 121.223 0.057 0.000 2.362 14 L HA -0.164 4.270 4.340 0.155 0.000 0.219 14 L C 1.862 178.790 176.870 0.097 0.000 1.134 14 L CA 2.145 57.001 54.840 0.028 0.000 0.807 14 L CB -0.486 41.430 42.059 -0.239 0.000 0.927 14 L HN 0.037 8.209 8.230 0.034 0.078 0.447 15 V N -1.075 118.865 119.914 0.044 0.000 2.331 15 V HA -0.321 3.827 4.120 0.047 0.000 0.242 15 V C 1.976 178.110 176.094 0.066 0.000 1.034 15 V CA 3.420 65.747 62.300 0.045 0.000 1.027 15 V CB -0.491 31.342 31.823 0.016 0.000 0.667 15 V HN -0.228 7.835 8.190 0.022 0.140 0.457 16 E N -0.061 120.177 120.200 0.063 0.000 2.118 16 E HA -0.249 4.122 4.350 0.035 0.000 0.195 16 E C 2.747 179.381 176.600 0.057 0.000 0.992 16 E CA 2.480 58.911 56.400 0.051 0.000 0.804 16 E CB -0.474 29.255 29.700 0.047 0.000 0.741 16 E HN -0.340 8.056 8.360 0.061 0.000 0.458 17 S N -0.714 115.050 115.700 0.107 0.000 2.470 17 S HA -0.142 4.350 4.470 0.038 0.000 0.225 17 S C 0.060 174.661 174.600 0.002 0.000 1.006 17 S CA 2.317 60.571 58.200 0.090 0.000 0.934 17 S CB -0.267 63.056 63.200 0.203 0.000 0.778 17 S HN 0.222 8.603 8.310 0.146 0.017 0.517 18 A N -1.832 121.026 122.820 0.063 0.000 1.872 18 A HA -0.085 4.087 4.320 -0.247 0.000 0.214 18 A C 0.567 178.120 177.584 -0.052 0.000 1.187 18 A CA 1.300 53.314 52.037 -0.039 0.000 0.614 18 A CB 0.268 19.329 19.000 0.101 0.000 0.826 18 A HN -0.114 7.967 8.150 0.142 0.154 0.442 19 G N -2.055 106.738 108.800 -0.012 0.000 2.060 19 G HA2 -0.069 3.876 3.960 -0.024 0.000 0.060 19 G HA3 -0.069 3.876 3.960 -0.025 0.000 0.060 19 G C -2.592 172.306 174.900 -0.004 0.000 0.724 19 G CA -0.052 45.037 45.100 -0.018 0.000 1.129 19 G HN -0.399 7.899 8.290 0.015 0.000 0.374 20 E N 0.488 120.686 120.200 -0.004 0.000 2.354 20 E HA 0.261 4.613 4.350 0.004 0.000 0.283 20 E C -1.439 175.162 176.600 0.000 0.000 0.938 20 E CA -0.053 56.347 56.400 -0.000 0.000 0.777 20 E CB 2.081 31.779 29.700 -0.003 0.000 1.222 20 E HN -0.095 8.261 8.360 -0.007 0.000 0.423 21 T N 3.194 117.749 114.554 0.003 0.000 3.782 21 T HA -0.324 4.028 4.350 0.003 0.000 0.383 21 T C -1.009 173.693 174.700 0.003 0.000 0.762 21 T CA 1.160 63.261 62.100 0.002 0.000 2.005 21 T CB -0.625 68.244 68.868 0.001 0.000 1.765 21 T HN 0.437 8.679 8.240 0.004 0.000 0.774 22 D N 0.711 121.114 120.400 0.005 0.000 2.374 22 D HA -0.089 4.555 4.640 0.007 0.000 0.240 22 D C 0.565 176.868 176.300 0.005 0.000 1.229 22 D CA 0.455 54.460 54.000 0.008 0.000 0.895 22 D CB -0.012 40.797 40.800 0.015 0.000 1.046 22 D HN -0.080 8.293 8.370 0.006 0.000 0.498 23 G N 3.634 112.437 108.800 0.005 0.000 2.821 23 G HA2 0.032 3.994 3.960 0.003 0.000 0.289 23 G HA3 0.032 3.995 3.960 0.004 0.000 0.289 23 G C -1.074 173.830 174.900 0.006 0.000 0.771 23 G CA 0.254 45.357 45.100 0.005 0.000 1.908 23 G HN 0.334 8.627 8.290 0.005 0.000 0.539 24 T N 1.291 115.847 114.554 0.002 0.000 2.645 24 T HA 0.074 4.426 4.350 0.004 0.000 0.300 24 T C -1.889 172.806 174.700 -0.007 0.000 1.210 24 T CA -0.887 61.213 62.100 0.000 0.000 1.034 24 T CB 1.320 70.190 68.868 0.003 0.000 1.537 24 T HN -0.465 7.745 8.240 0.000 0.031 0.492 25 D N 1.317 121.709 120.400 -0.013 0.000 2.402 25 D HA 0.249 4.883 4.640 -0.010 0.000 0.252 25 D C -1.596 174.685 176.300 -0.031 0.000 1.294 25 D CA 0.357 54.350 54.000 -0.011 0.000 0.948 25 D CB 0.480 41.283 40.800 0.005 0.000 1.202 25 D HN 0.108 8.471 8.370 -0.013 0.000 0.561 26 L N 5.411 126.591 121.223 -0.071 0.000 2.481 26 L HA 0.295 4.548 4.340 -0.146 0.000 0.255 26 L C -2.260 174.522 176.870 -0.147 0.000 1.192 26 L CA 0.479 55.199 54.840 -0.200 0.000 0.924 26 L CB 0.272 42.119 42.059 -0.354 0.000 1.179 26 L HN 0.273 8.470 8.230 -0.056 0.000 0.491 27 S N 1.272 117.064 115.700 0.154 0.000 2.755 27 S HA 0.039 4.831 4.470 0.537 0.000 0.286 27 S C -0.778 174.014 174.600 0.321 0.000 1.207 27 S CA -1.158 57.236 58.200 0.322 0.000 0.892 27 S CB 1.310 64.591 63.200 0.135 0.000 1.240 27 S HN -0.453 7.960 8.310 0.172 0.000 0.525 28 G N 2.829 111.726 108.800 0.162 0.000 2.889 28 G HA2 -0.368 3.608 3.960 0.027 0.000 0.308 28 G HA3 -0.368 3.626 3.960 0.056 0.000 0.308 28 G C -0.757 174.116 174.900 -0.045 0.000 1.248 28 G CA 1.410 46.542 45.100 0.053 0.000 0.982 28 G HN 0.461 8.839 8.290 0.147 0.000 0.571 29 D N 1.744 122.105 120.400 -0.064 0.000 2.517 29 D HA 0.247 4.644 4.640 -0.406 0.000 0.263 29 D C 0.045 176.245 176.300 -0.166 0.000 1.233 29 D CA -0.882 52.990 54.000 -0.212 0.000 0.849 29 D CB 0.397 41.107 40.800 -0.150 0.000 1.261 29 D HN 0.012 8.388 8.370 0.010 0.000 0.516 30 F N -0.078 119.829 119.950 -0.073 0.000 2.797 30 F HA 0.092 4.565 4.527 -0.089 0.000 0.302 30 F C 0.211 175.927 175.800 -0.141 0.000 1.130 30 F CA -1.584 56.356 58.000 -0.101 0.000 1.387 30 F CB -0.547 38.389 39.000 -0.106 0.000 1.107 30 F HN -0.308 7.535 8.300 -0.761 0.000 0.577 31 L N 0.044 121.049 121.223 -0.363 0.000 2.189 31 L HA -0.340 3.837 4.340 -0.272 0.000 0.214 31 L C 1.190 177.967 176.870 -0.156 0.000 1.097 31 L CA 3.027 57.701 54.840 -0.276 0.000 0.764 31 L CB -0.584 41.298 42.059 -0.296 0.000 0.900 31 L HN -0.404 7.440 8.230 -0.495 0.089 0.436 32 D N -3.157 117.175 120.400 -0.113 0.000 2.349 32 D HA 0.023 4.608 4.640 -0.091 0.000 0.214 32 D C -0.373 175.881 176.300 -0.077 0.000 1.063 32 D CA 0.744 54.692 54.000 -0.085 0.000 0.847 32 D CB 0.735 41.497 40.800 -0.063 0.000 0.933 32 D HN -0.074 8.199 8.370 -0.105 0.034 0.513 33 L N 0.661 121.837 121.223 -0.079 0.000 2.319 33 L HA 0.040 4.349 4.340 -0.051 0.000 0.280 33 L C -0.517 176.256 176.870 -0.162 0.000 1.099 33 L CA -0.302 54.491 54.840 -0.077 0.000 0.828 33 L CB 0.268 42.306 42.059 -0.035 0.000 1.150 33 L HN -0.324 7.688 8.230 -0.065 0.180 0.442 34 R N 2.424 122.863 120.500 -0.103 0.000 2.543 34 R HA -0.081 4.356 4.340 -0.154 -0.190 0.277 34 R C 2.091 178.351 176.300 -0.068 0.000 1.074 34 R CA 0.520 56.564 56.100 -0.092 0.000 1.076 34 R CB 0.586 30.890 30.300 0.006 0.000 0.993 34 R HN 0.447 8.685 8.270 -0.054 0.000 0.459 35 F N 5.181 125.152 119.950 0.035 0.000 2.115 35 F HA -0.471 4.061 4.527 0.008 0.000 0.300 35 F C 1.812 177.679 175.800 0.110 0.000 1.092 35 F CA 4.933 62.969 58.000 0.061 0.000 1.245 35 F CB -0.498 38.556 39.000 0.090 0.000 0.995 35 F HN 0.762 9.031 8.300 -0.052 0.000 0.481 36 E N -2.865 117.490 120.200 0.258 0.000 2.209 36 E HA -0.386 4.180 4.350 0.175 -0.110 0.196 36 E C 2.114 178.787 176.600 0.121 0.000 0.993 36 E CA 2.375 58.875 56.400 0.166 0.000 0.819 36 E CB -0.924 28.845 29.700 0.115 0.000 0.745 36 E HN 0.289 8.799 8.360 0.258 0.005 0.477 37 D N -0.560 119.897 120.400 0.096 0.000 2.213 37 D HA -0.131 4.543 4.640 0.056 0.000 0.205 37 D C 1.031 177.374 176.300 0.072 0.000 0.961 37 D CA 1.792 55.829 54.000 0.062 0.000 0.853 37 D CB 0.839 41.658 40.800 0.031 0.000 0.967 37 D HN -0.070 8.190 8.370 0.092 0.165 0.496 38 I N -6.887 113.742 120.570 0.097 0.000 3.812 38 I HA 0.247 4.460 4.170 0.071 0.000 0.319 38 I C 0.180 176.440 176.117 0.239 0.000 1.353 38 I CA -0.811 60.555 61.300 0.111 0.000 1.170 38 I CB -0.620 37.393 38.000 0.022 0.000 1.057 38 I HN -0.790 7.383 8.210 0.107 0.101 0.411 39 G N -0.488 108.433 108.800 0.201 0.000 2.147 39 G HA2 -0.370 3.646 3.960 0.093 0.000 0.244 39 G HA3 -0.370 3.661 3.960 0.119 0.000 0.244 39 G C -0.604 174.397 174.900 0.168 0.000 1.005 39 G CA 0.424 45.617 45.100 0.155 0.000 0.713 39 G HN -0.457 7.822 8.290 0.156 0.105 0.515 40 Y N 0.074 120.438 120.300 0.106 0.000 2.417 40 Y HA 0.072 4.655 4.550 0.056 0.000 0.336 40 Y C -1.173 174.770 175.900 0.072 0.000 0.961 40 Y CA -1.115 57.050 58.100 0.109 0.000 1.215 40 Y CB 0.200 38.806 38.460 0.244 0.000 1.120 40 Y HN -0.122 8.301 8.280 0.438 0.119 0.499 41 D N 4.945 125.372 120.400 0.044 0.000 2.077 41 D HA -0.236 4.437 4.640 0.055 0.000 0.197 41 D C 0.015 176.323 176.300 0.014 0.000 0.983 41 D CA 2.122 56.136 54.000 0.024 0.000 0.841 41 D CB 0.756 41.540 40.800 -0.028 0.000 0.992 41 D HN 0.216 8.542 8.370 -0.073 0.000 0.450 42 S N -7.001 108.676 115.700 -0.039 0.000 1.512 42 S HA 0.005 4.406 4.470 -0.116 0.000 0.155 42 S C 0.348 174.900 174.600 -0.079 0.000 0.623 42 S CA 0.230 58.387 58.200 -0.072 0.000 1.671 42 S CB -0.461 62.707 63.200 -0.053 0.000 0.969 42 S HN -0.041 8.229 8.310 -0.067 0.000 0.348 43 L N 3.927 125.106 121.223 -0.074 0.000 2.027 43 L HA -0.113 4.193 4.340 -0.057 0.000 0.206 43 L C 1.347 178.167 176.870 -0.084 0.000 1.074 43 L CA 3.480 58.278 54.840 -0.071 0.000 0.745 43 L CB -0.854 41.167 42.059 -0.064 0.000 0.898 43 L HN 0.077 8.265 8.230 -0.070 0.000 0.433 44 A N -1.721 121.012 122.820 -0.145 0.000 2.015 44 A HA -0.216 4.026 4.320 -0.130 0.000 0.219 44 A C 2.373 179.942 177.584 -0.024 0.000 1.163 44 A CA 2.806 54.723 52.037 -0.199 0.000 0.646 44 A CB -1.078 17.606 19.000 -0.526 0.000 0.806 44 A HN 0.190 8.238 8.150 -0.170 0.000 0.448 45 L N -1.348 119.891 121.223 0.026 0.000 2.056 45 L HA -0.338 4.137 4.340 0.225 0.000 0.207 45 L C 1.931 178.773 176.870 -0.046 0.000 1.078 45 L CA 2.694 57.543 54.840 0.015 0.000 0.749 45 L CB -0.092 41.785 42.059 -0.303 0.000 0.901 45 L HN -0.121 7.942 8.230 -0.058 0.132 0.433 46 M N -1.865 117.705 119.600 -0.052 0.000 2.175 46 M HA -0.480 3.978 4.480 -0.036 0.000 0.264 46 M C 1.930 178.229 176.300 -0.002 0.000 1.063 46 M CA 4.190 59.471 55.300 -0.031 0.000 1.119 46 M CB -0.338 32.242 32.600 -0.034 0.000 1.377 46 M HN 0.136 8.203 8.290 -0.064 0.185 0.415 47 E N 0.082 120.284 120.200 0.003 0.000 2.085 47 E HA -0.337 4.017 4.350 0.006 0.000 0.194 47 E C 2.124 178.755 176.600 0.050 0.000 0.994 47 E CA 3.539 59.949 56.400 0.017 0.000 0.801 47 E CB -0.559 29.141 29.700 0.001 0.000 0.743 47 E HN 0.032 8.299 8.360 -0.013 0.085 0.453 48 T N 2.804 117.412 114.554 0.090 0.000 2.622 48 T HA -0.364 4.059 4.350 0.122 0.000 0.266 48 T C 1.822 176.574 174.700 0.087 0.000 1.047 48 T CA 5.009 67.178 62.100 0.114 0.000 1.159 48 T CB -0.365 68.593 68.868 0.150 0.000 0.863 48 T HN -0.391 7.820 8.240 0.104 0.091 0.422 49 A N 0.734 123.591 122.820 0.062 0.000 1.883 49 A HA -0.448 3.918 4.320 0.077 0.000 0.217 49 A C 1.555 179.171 177.584 0.054 0.000 1.186 49 A CA 3.173 55.244 52.037 0.057 0.000 0.624 49 A CB -0.923 18.094 19.000 0.029 0.000 0.822 49 A HN -0.519 7.658 8.150 0.044 0.000 0.444 50 A N -1.783 121.059 122.820 0.035 0.000 1.908 50 A HA -0.192 4.420 4.320 0.024 -0.278 0.218 50 A C 2.182 179.781 177.584 0.025 0.000 1.181 50 A CA 2.678 54.730 52.037 0.025 0.000 0.627 50 A CB -0.578 18.429 19.000 0.012 0.000 0.818 50 A HN 0.504 8.559 8.150 0.029 0.112 0.445 51 R N -2.103 118.416 120.500 0.032 0.000 2.075 51 R HA -0.227 4.112 4.340 -0.001 0.000 0.232 51 R C 2.847 179.159 176.300 0.020 0.000 1.126 51 R CA 3.200 59.312 56.100 0.019 0.000 0.963 51 R CB 0.024 30.341 30.300 0.028 0.000 0.858 51 R HN -0.336 7.959 8.270 0.041 0.000 0.435 52 L N -1.513 119.762 121.223 0.087 0.000 2.141 52 L HA -0.347 4.101 4.340 0.179 0.000 0.209 52 L C 2.065 179.025 176.870 0.150 0.000 1.094 52 L CA 2.795 57.748 54.840 0.188 0.000 0.763 52 L CB -0.826 41.389 42.059 0.260 0.000 0.908 52 L HN -0.074 8.137 8.230 0.093 0.075 0.437 53 E N 0.085 120.336 120.200 0.085 0.000 2.012 53 E HA -0.458 3.944 4.350 0.083 -0.003 0.197 53 E C 2.760 179.378 176.600 0.030 0.000 1.007 53 E CA 3.497 59.934 56.400 0.061 0.000 0.816 53 E CB -0.261 29.462 29.700 0.038 0.000 0.762 53 E HN 0.326 8.629 8.360 0.073 0.101 0.451 54 S N -1.503 114.195 115.700 -0.002 0.000 2.368 54 S HA -0.301 4.161 4.470 -0.013 0.000 0.225 54 S C 1.492 176.048 174.600 -0.073 0.000 1.030 54 S CA 3.092 61.275 58.200 -0.028 0.000 0.999 54 S CB 0.050 63.231 63.200 -0.030 0.000 0.844 54 S HN -0.550 7.761 8.310 0.001 0.000 0.459 55 R N 1.123 121.534 120.500 -0.148 0.000 2.062 55 R HA -0.223 3.963 4.340 -0.256 0.000 0.231 55 R C 1.729 177.807 176.300 -0.370 0.000 1.136 55 R CA 2.564 58.459 56.100 -0.341 0.000 0.948 55 R CB 0.501 30.459 30.300 -0.570 0.000 0.845 55 R HN -0.602 7.597 8.270 -0.117 0.000 0.430 56 Y N -4.990 115.319 120.300 0.015 0.000 2.449 56 Y HA 0.210 4.867 4.550 0.013 -0.099 0.254 56 Y C -0.087 175.820 175.900 0.012 0.000 1.140 56 Y CA -0.352 57.756 58.100 0.014 0.000 1.272 56 Y CB 0.975 39.445 38.460 0.017 0.000 1.114 56 Y HN -0.183 7.959 8.280 -0.047 0.110 0.525 57 G N -0.763 108.103 108.800 0.109 0.000 2.142 57 G HA2 -0.409 3.590 3.960 0.044 0.000 0.225 57 G HA3 -0.409 3.593 3.960 0.070 0.000 0.225 57 G C -0.636 174.308 174.900 0.073 0.000 1.015 57 G CA 0.374 45.517 45.100 0.072 0.000 0.716 57 G HN -0.267 8.022 8.290 0.069 0.042 0.508 58 V N -6.517 113.449 119.914 0.087 0.000 3.267 58 V HA 0.330 4.483 4.120 0.056 0.000 0.317 58 V C -2.239 173.885 176.094 0.050 0.000 1.131 58 V CA -2.926 59.416 62.300 0.069 0.000 1.031 58 V CB 2.534 34.406 31.823 0.082 0.000 1.159 58 V HN -0.821 7.431 8.190 0.104 0.000 0.454 59 S N -0.731 114.993 115.700 0.040 0.000 2.546 59 S HA 0.134 4.869 4.470 0.032 -0.245 0.272 59 S C -1.412 173.205 174.600 0.028 0.000 1.140 59 S CA -1.435 56.783 58.200 0.031 0.000 0.920 59 S CB 1.674 64.888 63.200 0.022 0.000 1.083 59 S HN -0.195 8.138 8.310 0.038 0.000 0.476 60 I N 6.398 126.983 120.570 0.025 0.000 2.439 60 I HA 0.389 4.573 4.170 0.022 0.000 0.285 60 I C -2.265 173.860 176.117 0.013 0.000 1.021 60 I CA -4.414 56.899 61.300 0.021 0.000 1.091 60 I CB 1.159 39.174 38.000 0.026 0.000 1.242 60 I HN -0.156 8.366 8.210 0.024 -0.297 0.439 61 P HA 0.205 4.628 4.420 0.005 0.000 0.268 61 P C 0.031 177.332 177.300 0.001 0.000 1.205 61 P CA -0.634 62.469 63.100 0.006 0.000 0.771 61 P CB 1.136 32.840 31.700 0.007 0.000 0.858 62 D N 2.414 122.813 120.400 -0.002 0.000 2.106 62 D HA -0.435 4.199 4.640 -0.011 0.000 0.191 62 D C 1.254 177.549 176.300 -0.009 0.000 0.997 62 D CA 3.999 57.995 54.000 -0.007 0.000 0.834 62 D CB 0.261 41.057 40.800 -0.006 0.000 0.956 62 D HN 0.408 8.778 8.370 -0.000 0.000 0.448 63 D N -3.499 116.899 120.400 -0.004 0.000 2.312 63 D HA -0.155 4.482 4.640 -0.005 0.000 0.211 63 D C 1.524 177.824 176.300 -0.000 0.000 0.964 63 D CA 2.249 56.248 54.000 -0.002 0.000 0.877 63 D CB -0.029 40.772 40.800 0.001 0.000 0.924 63 D HN 0.304 8.673 8.370 -0.002 0.000 0.515 64 V N -0.480 119.435 119.914 0.001 0.000 2.346 64 V HA -0.344 3.783 4.120 0.012 0.000 0.244 64 V C 1.285 177.379 176.094 -0.000 0.000 1.037 64 V CA 2.856 65.160 62.300 0.007 0.000 1.029 64 V CB 0.089 31.919 31.823 0.011 0.000 0.663 64 V HN -0.831 7.213 8.190 0.001 0.146 0.454 65 A N -0.615 122.196 122.820 -0.015 0.000 1.908 65 A HA -0.226 4.065 4.320 -0.048 0.000 0.218 65 A C 1.735 179.275 177.584 -0.074 0.000 1.181 65 A CA 2.343 54.351 52.037 -0.049 0.000 0.627 65 A CB -0.368 18.602 19.000 -0.050 0.000 0.818 65 A HN -0.270 7.874 8.150 -0.011 0.000 0.445 66 G N -4.411 104.362 108.800 -0.044 0.000 3.639 66 G HA2 0.050 3.973 3.960 -0.062 0.000 0.279 66 G HA3 0.050 3.992 3.960 -0.029 0.000 0.279 66 G C -1.232 173.663 174.900 -0.008 0.000 1.312 66 G CA -0.417 44.660 45.100 -0.037 0.000 1.355 66 G HN -0.381 7.887 8.290 -0.030 0.004 0.595 67 R N -0.420 120.083 120.500 0.004 0.000 2.663 67 R HA 0.141 4.498 4.340 0.029 0.000 0.199 67 R C -0.624 175.712 176.300 0.061 0.000 0.870 67 R CA 0.249 56.366 56.100 0.029 0.000 1.040 67 R CB 2.472 32.787 30.300 0.024 0.000 1.524 67 R HN -0.599 7.547 8.270 -0.009 0.118 0.643 68 V N -2.490 117.470 119.914 0.077 0.000 2.637 68 V HA -0.152 4.040 4.120 0.121 0.000 0.296 68 V C -0.842 175.415 176.094 0.272 0.000 1.046 68 V CA 0.166 62.558 62.300 0.154 0.000 1.066 68 V CB 0.028 31.961 31.823 0.183 0.000 0.968 68 V HN -0.658 7.557 8.190 0.042 0.000 0.483 69 D N 3.478 124.019 120.400 0.235 0.000 2.259 69 D HA 0.021 4.821 4.640 0.267 0.000 0.216 69 D C 0.003 176.399 176.300 0.161 0.000 0.961 69 D CA 3.120 57.253 54.000 0.221 0.000 0.878 69 D CB 1.415 42.273 40.800 0.098 0.000 1.009 69 D HN 0.329 9.049 8.370 0.164 -0.252 0.490 70 T N -4.582 109.991 114.554 0.032 0.000 2.912 70 T HA 0.738 4.939 4.350 -0.478 -0.138 0.288 70 T C -1.615 172.924 174.700 -0.270 0.000 1.030 70 T CA -3.404 58.551 62.100 -0.242 0.000 1.020 70 T CB 1.438 70.229 68.868 -0.128 0.000 1.056 70 T HN -0.015 8.772 8.240 0.102 -0.486 0.480 71 P HA -0.224 4.258 4.420 0.104 0.000 0.219 71 P C 0.858 178.156 177.300 -0.002 0.000 1.146 71 P CA 2.316 65.311 63.100 -0.174 0.000 0.808 71 P CB 0.064 31.728 31.700 -0.060 0.000 0.779 72 R N -1.877 118.576 120.500 -0.077 0.000 2.094 72 R HA -0.498 3.785 4.340 -0.094 0.000 0.239 72 R C 1.860 178.159 176.300 -0.003 0.000 1.137 72 R CA 4.087 60.149 56.100 -0.064 0.000 0.943 72 R CB -0.251 30.003 30.300 -0.077 0.000 0.850 72 R HN -0.447 7.708 8.270 -0.132 0.036 0.433 73 E N -1.089 119.131 120.200 0.034 0.000 2.077 73 E HA -0.315 4.055 4.350 0.034 0.000 0.193 73 E C 2.548 179.202 176.600 0.090 0.000 0.989 73 E CA 2.724 59.161 56.400 0.062 0.000 0.800 73 E CB -0.437 29.315 29.700 0.086 0.000 0.746 73 E HN -0.593 7.778 8.360 0.026 0.005 0.452 74 L N -0.057 121.260 121.223 0.156 0.000 2.056 74 L HA -0.194 4.219 4.340 0.122 0.000 0.207 74 L C 1.946 178.878 176.870 0.103 0.000 1.078 74 L CA 2.625 57.563 54.840 0.162 0.000 0.749 74 L CB -0.573 41.668 42.059 0.303 0.000 0.901 74 L HN -0.865 7.399 8.230 0.199 0.086 0.433 75 L N -0.539 120.735 121.223 0.086 0.000 2.042 75 L HA -0.377 3.991 4.340 0.046 0.000 0.210 75 L C 1.207 178.084 176.870 0.012 0.000 1.076 75 L CA 3.516 58.379 54.840 0.038 0.000 0.749 75 L CB -0.468 41.593 42.059 0.003 0.000 0.893 75 L HN 0.586 8.769 8.230 0.100 0.107 0.432 76 D N -1.366 119.041 120.400 0.012 0.000 2.178 76 D HA -0.289 4.344 4.640 -0.011 0.000 0.202 76 D C 2.197 178.503 176.300 0.011 0.000 0.974 76 D CA 3.587 57.589 54.000 0.002 0.000 0.841 76 D CB 0.130 40.931 40.800 0.001 0.000 0.953 76 D HN -0.244 8.043 8.370 0.022 0.096 0.478 77 L N -0.458 120.781 121.223 0.027 0.000 2.017 77 L HA -0.373 3.981 4.340 0.023 0.000 0.208 77 L C 2.322 179.207 176.870 0.024 0.000 1.073 77 L CA 3.158 58.015 54.840 0.028 0.000 0.745 77 L CB -0.209 41.873 42.059 0.040 0.000 0.894 77 L HN -0.189 7.976 8.230 0.038 0.088 0.432 78 I N -0.838 119.748 120.570 0.027 0.000 2.133 78 I HA -0.530 3.662 4.170 0.036 0.000 0.238 78 I C 2.203 178.318 176.117 -0.004 0.000 1.074 78 I CA 2.660 63.973 61.300 0.021 0.000 1.342 78 I CB -1.565 36.447 38.000 0.020 0.000 1.053 78 I HN -0.200 8.030 8.210 0.033 0.000 0.404 79 N N 0.145 118.832 118.700 -0.021 0.000 2.149 79 N HA -0.341 4.369 4.740 -0.050 0.000 0.188 79 N C 2.664 178.163 175.510 -0.018 0.000 1.019 79 N CA 3.350 56.380 53.050 -0.034 0.000 0.857 79 N CB -0.534 37.929 38.487 -0.041 0.000 0.997 79 N HN 0.461 8.725 8.380 -0.016 0.106 0.426 80 G N -0.864 107.932 108.800 -0.007 0.000 2.418 80 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.217 80 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 80 G C 0.588 175.490 174.900 0.003 0.000 1.158 80 G CA 1.882 46.981 45.100 -0.001 0.000 0.771 80 G HN 0.422 8.589 8.290 -0.004 0.121 0.545 81 A N 1.734 124.559 122.820 0.009 0.000 1.929 81 A HA -0.138 4.191 4.320 0.015 0.000 0.216 81 A C 2.140 179.733 177.584 0.016 0.000 1.176 81 A CA 2.452 54.499 52.037 0.016 0.000 0.628 81 A CB -0.655 18.361 19.000 0.026 0.000 0.816 81 A HN -0.544 7.527 8.150 0.010 0.085 0.444 82 L N -2.689 118.538 121.223 0.008 0.000 2.083 82 L HA -0.395 3.957 4.340 0.020 0.000 0.209 82 L C 1.832 178.702 176.870 0.000 0.000 1.083 82 L CA 2.717 57.558 54.840 0.003 0.000 0.752 82 L CB -0.157 41.886 42.059 -0.027 0.000 0.899 82 L HN 0.227 8.278 8.230 0.002 0.180 0.433 83 A N -3.609 119.208 122.820 -0.005 0.000 1.972 83 A HA -0.265 4.052 4.320 -0.006 0.000 0.219 83 A C 2.493 180.078 177.584 0.002 0.000 1.169 83 A CA 2.600 54.635 52.037 -0.004 0.000 0.635 83 A CB -0.338 18.657 19.000 -0.007 0.000 0.810 83 A HN -0.094 8.051 8.150 -0.008 0.000 0.446 84 E N -2.168 118.036 120.200 0.006 0.000 2.299 84 E HA -0.079 4.275 4.350 0.006 0.000 0.193 84 E C 0.875 177.482 176.600 0.012 0.000 0.998 84 E CA 1.621 58.026 56.400 0.008 0.000 0.851 84 E CB -0.170 29.535 29.700 0.010 0.000 0.795 84 E HN -0.393 7.850 8.360 0.006 0.120 0.492 85 A N -2.316 120.513 122.820 0.015 0.000 2.345 85 A HA 0.064 4.396 4.320 0.020 0.000 0.225 85 A C -0.577 177.018 177.584 0.019 0.000 1.243 85 A CA -0.374 51.676 52.037 0.021 0.000 0.875 85 A CB 0.020 19.039 19.000 0.032 0.000 0.929 85 A HN -0.426 7.558 8.150 0.014 0.175 0.502 86 A N 0.000 122.828 122.820 0.013 0.000 2.254 86 A HA 0.000 4.329 4.320 0.015 0.000 0.244 86 A CA 0.000 52.044 52.037 0.011 0.000 0.836 86 A CB 0.000 19.003 19.000 0.005 0.000 0.831 86 A HN 0.000 7.969 8.150 0.010 0.187 0.486