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 2k0x_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 4.495 4.480 0.026 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 A N 3.621 126.463 122.820 0.037 0.000 2.969 2 A HA 0.370 4.722 4.320 0.052 0.000 0.303 2 A C -0.457 177.157 177.584 0.050 0.000 1.198 2 A CA 0.355 52.416 52.037 0.040 0.000 0.819 2 A CB 1.752 20.763 19.000 0.019 0.000 1.385 2 A HN 0.062 8.234 8.150 0.035 0.000 0.479 3 T N 3.199 117.811 114.554 0.097 0.000 2.743 3 T HA -0.091 4.309 4.350 0.083 0.000 0.290 3 T C -0.514 174.232 174.700 0.077 0.000 0.908 3 T CA -0.165 62.013 62.100 0.131 0.000 1.092 3 T CB -0.066 68.927 68.868 0.208 0.000 0.882 3 T HN 0.001 8.310 8.240 0.116 0.000 0.531 4 L N 7.475 128.682 121.223 -0.027 0.000 2.276 4 L HA 0.132 4.326 4.340 -0.244 0.000 0.286 4 L C -0.045 176.677 176.870 -0.246 0.000 1.061 4 L CA -1.043 53.700 54.840 -0.162 0.000 0.807 4 L CB 0.475 42.478 42.059 -0.094 0.000 1.177 4 L HN 0.046 8.279 8.230 0.005 0.000 0.429 5 L N 0.411 121.304 121.223 -0.549 0.000 2.456 5 L HA 0.008 4.314 4.340 -0.232 -0.105 0.272 5 L C -0.370 176.406 176.870 -0.157 0.000 1.189 5 L CA -0.118 54.474 54.840 -0.413 0.000 0.846 5 L CB 0.252 41.963 42.059 -0.580 0.000 1.111 5 L HN 0.057 7.831 8.230 -0.760 0.000 0.475 6 T N -0.893 113.632 114.554 -0.049 0.000 2.888 6 T HA 0.336 4.671 4.350 -0.025 0.000 0.283 6 T C 0.862 175.586 174.700 0.040 0.000 1.013 6 T CA -1.316 60.780 62.100 -0.006 0.000 0.938 6 T CB 2.031 70.910 68.868 0.018 0.000 1.298 6 T HN 0.760 9.467 8.240 -0.013 -0.475 0.580 7 T N 0.815 115.414 114.554 0.075 0.000 2.652 7 T HA -0.424 4.063 4.350 0.229 0.000 0.267 7 T C 1.486 176.288 174.700 0.169 0.000 1.039 7 T CA 5.913 68.121 62.100 0.180 0.000 1.153 7 T CB -0.429 68.547 68.868 0.179 0.000 0.863 7 T HN 0.114 8.386 8.240 0.054 0.000 0.428 8 D N 0.440 120.893 120.400 0.088 0.000 2.123 8 D HA -0.318 4.330 4.640 0.014 0.000 0.196 8 D C 1.668 177.999 176.300 0.051 0.000 0.992 8 D CA 3.656 57.682 54.000 0.045 0.000 0.833 8 D CB -0.132 40.688 40.800 0.034 0.000 0.954 8 D HN 0.197 8.612 8.370 0.076 0.000 0.455 9 D N -0.505 119.938 120.400 0.072 0.000 2.097 9 D HA -0.272 4.424 4.640 0.094 0.000 0.195 9 D C 2.448 178.808 176.300 0.100 0.000 0.989 9 D CA 3.336 57.393 54.000 0.094 0.000 0.827 9 D CB -0.024 40.846 40.800 0.116 0.000 0.966 9 D HN -0.776 7.538 8.370 0.069 0.097 0.456 10 L N 0.109 121.398 121.223 0.110 0.000 2.017 10 L HA -0.307 4.107 4.340 0.123 0.000 0.208 10 L C 1.384 178.332 176.870 0.129 0.000 1.073 10 L CA 2.808 57.737 54.840 0.148 0.000 0.745 10 L CB -0.083 42.107 42.059 0.219 0.000 0.894 10 L HN -0.225 8.067 8.230 0.104 0.000 0.432 11 R N -1.008 119.533 120.500 0.069 0.000 2.097 11 R HA -0.572 3.608 4.340 -0.268 0.000 0.236 11 R C 2.200 178.465 176.300 -0.059 0.000 1.135 11 R CA 4.223 60.245 56.100 -0.131 0.000 0.934 11 R CB -0.036 30.128 30.300 -0.227 0.000 0.846 11 R HN 0.345 8.684 8.270 0.115 0.000 0.431 12 R N -2.046 118.445 120.500 -0.014 0.000 2.081 12 R HA -0.349 3.983 4.340 -0.013 0.000 0.235 12 R C 2.405 178.724 176.300 0.030 0.000 1.131 12 R CA 3.238 59.342 56.100 0.005 0.000 0.960 12 R CB -0.229 30.082 30.300 0.018 0.000 0.856 12 R HN 0.156 8.426 8.270 0.000 0.000 0.436 13 A N -0.202 122.651 122.820 0.054 0.000 1.898 13 A HA -0.162 4.196 4.320 0.064 0.000 0.216 13 A C 2.074 179.701 177.584 0.072 0.000 1.181 13 A CA 2.903 54.981 52.037 0.069 0.000 0.620 13 A CB -0.566 18.490 19.000 0.094 0.000 0.819 13 A HN -0.217 7.970 8.150 0.061 0.000 0.442 14 L N -1.788 119.471 121.223 0.061 0.000 2.141 14 L HA -0.113 4.264 4.340 0.061 0.000 0.209 14 L C 2.419 179.345 176.870 0.094 0.000 1.094 14 L CA 2.476 57.344 54.840 0.047 0.000 0.763 14 L CB 0.158 42.226 42.059 0.015 0.000 0.908 14 L HN 0.146 8.305 8.230 0.057 0.106 0.437 15 V N -1.208 118.741 119.914 0.059 0.000 2.453 15 V HA -0.502 3.686 4.120 0.113 0.000 0.247 15 V C 2.265 178.412 176.094 0.088 0.000 1.048 15 V CA 4.762 67.106 62.300 0.073 0.000 1.049 15 V CB -0.254 31.579 31.823 0.017 0.000 0.672 15 V HN 0.053 8.246 8.190 0.023 0.011 0.457 16 E N 0.926 121.169 120.200 0.072 0.000 2.110 16 E HA -0.292 4.086 4.350 0.046 0.000 0.193 16 E C 2.004 178.650 176.600 0.076 0.000 0.988 16 E CA 2.965 59.401 56.400 0.061 0.000 0.804 16 E CB -0.168 29.562 29.700 0.050 0.000 0.745 16 E HN -0.229 8.083 8.360 0.061 0.085 0.458 17 S N -2.183 113.591 115.700 0.123 0.000 2.607 17 S HA -0.074 4.442 4.470 0.076 0.000 0.224 17 S C 0.539 175.205 174.600 0.111 0.000 0.969 17 S CA 1.419 59.699 58.200 0.133 0.000 0.927 17 S CB 0.114 63.428 63.200 0.191 0.000 0.772 17 S HN -0.351 8.031 8.310 0.143 0.013 0.533 18 A N -0.519 122.380 122.820 0.132 0.000 2.169 18 A HA 0.023 4.294 4.320 -0.083 0.000 0.212 18 A C -0.187 177.398 177.584 0.002 0.000 1.153 18 A CA 0.532 52.595 52.037 0.043 0.000 0.756 18 A CB 0.403 19.477 19.000 0.123 0.000 0.813 18 A HN -0.326 7.728 8.150 0.158 0.191 0.471 19 G N -1.171 107.640 108.800 0.019 0.000 3.185 19 G HA2 -0.352 3.611 3.960 0.005 0.000 0.242 19 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.242 19 G C -0.997 173.911 174.900 0.013 0.000 1.754 19 G CA -0.180 44.923 45.100 0.006 0.000 1.225 19 G HN -0.472 7.672 8.290 0.041 0.170 0.539 20 E N 2.991 123.197 120.200 0.009 0.000 2.349 20 E HA 0.111 4.467 4.350 0.009 0.000 0.265 20 E C 0.018 176.628 176.600 0.016 0.000 1.064 20 E CA -0.594 55.812 56.400 0.010 0.000 0.886 20 E CB 0.644 30.347 29.700 0.005 0.000 1.036 20 E HN 0.067 8.429 8.360 0.004 0.000 0.413 21 T N 5.199 119.761 114.554 0.013 0.000 3.474 21 T HA 0.003 4.364 4.350 0.019 0.000 0.270 21 T C -0.532 174.174 174.700 0.011 0.000 1.079 21 T CA 1.110 63.218 62.100 0.013 0.000 1.110 21 T CB -0.914 67.958 68.868 0.008 0.000 1.087 21 T HN 0.233 8.479 8.240 0.010 0.000 0.784 22 D N 5.450 125.860 120.400 0.016 0.000 2.085 22 D HA -0.100 4.546 4.640 0.010 0.000 0.199 22 D C 0.358 176.663 176.300 0.009 0.000 0.981 22 D CA 0.817 54.826 54.000 0.014 0.000 0.834 22 D CB 0.702 41.515 40.800 0.022 0.000 0.992 22 D HN -0.080 8.256 8.370 0.023 0.048 0.457 23 G N -1.241 107.565 108.800 0.010 0.000 2.797 23 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.192 23 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.192 23 G C -0.822 174.074 174.900 -0.007 0.000 1.101 23 G CA -0.355 44.742 45.100 -0.005 0.000 0.930 23 G HN 0.095 8.397 8.290 0.020 0.000 0.512 24 T N 2.037 116.592 114.554 0.001 0.000 2.750 24 T HA -0.134 4.221 4.350 0.008 0.000 0.286 24 T C -0.105 174.563 174.700 -0.054 0.000 0.911 24 T CA 0.738 62.837 62.100 -0.000 0.000 1.130 24 T CB -0.051 68.841 68.868 0.041 0.000 0.873 24 T HN -0.356 7.893 8.240 0.015 0.000 0.536 25 D N 4.698 125.066 120.400 -0.054 0.000 2.426 25 D HA -0.272 4.301 4.640 -0.111 0.000 0.261 25 D C -0.890 175.314 176.300 -0.159 0.000 1.245 25 D CA 0.721 54.666 54.000 -0.092 0.000 0.917 25 D CB -0.300 40.468 40.800 -0.052 0.000 1.123 25 D HN 0.027 8.380 8.370 -0.029 0.000 0.508 26 L N 2.745 123.773 121.223 -0.325 0.000 3.096 26 L HA 0.223 4.214 4.340 -0.581 0.000 0.272 26 L C -1.280 175.097 176.870 -0.823 0.000 1.311 26 L CA -1.072 53.301 54.840 -0.778 0.000 0.943 26 L CB 0.323 41.762 42.059 -1.033 0.000 1.348 26 L HN -0.192 7.867 8.230 -0.285 0.000 0.562 27 S N -0.233 115.292 115.700 -0.292 0.000 2.607 27 S HA 0.162 4.553 4.470 -0.132 0.000 0.303 27 S C 0.165 174.801 174.600 0.060 0.000 1.086 27 S CA -1.038 57.097 58.200 -0.108 0.000 0.995 27 S CB 2.349 65.503 63.200 -0.076 0.000 1.084 27 S HN -0.608 7.541 8.310 -0.180 0.053 0.507 28 G N 4.122 112.983 108.800 0.101 0.000 2.527 28 G HA2 -0.342 3.662 3.960 0.074 0.000 0.262 28 G HA3 -0.342 3.666 3.960 0.080 0.000 0.262 28 G C -1.127 173.874 174.900 0.168 0.000 1.153 28 G CA 0.387 45.550 45.100 0.106 0.000 0.954 28 G HN 0.151 8.489 8.290 0.080 0.000 0.552 29 D N 3.412 123.886 120.400 0.123 0.000 2.479 29 D HA 0.170 4.838 4.640 0.046 0.000 0.247 29 D C -0.395 175.949 176.300 0.074 0.000 1.119 29 D CA -0.995 53.042 54.000 0.062 0.000 0.922 29 D CB -0.726 40.072 40.800 -0.003 0.000 1.014 29 D HN 0.173 8.598 8.370 0.092 0.000 0.510 30 F N 1.956 121.872 119.950 -0.055 0.000 2.660 30 F HA 0.347 4.834 4.527 -0.066 0.000 0.302 30 F C -0.247 175.488 175.800 -0.109 0.000 1.103 30 F CA -1.371 56.585 58.000 -0.073 0.000 1.340 30 F CB -0.129 38.830 39.000 -0.067 0.000 1.048 30 F HN -0.335 8.155 8.300 0.316 0.000 0.551 31 L N 1.168 122.046 121.223 -0.575 0.000 2.465 31 L HA -0.111 3.734 4.340 -0.826 0.000 0.224 31 L C 0.596 177.268 176.870 -0.331 0.000 1.145 31 L CA 1.724 56.211 54.840 -0.588 0.000 0.834 31 L CB -2.137 39.639 42.059 -0.472 0.000 0.944 31 L HN -0.244 7.643 8.230 -0.404 0.101 0.451 32 D N -3.591 116.682 120.400 -0.212 0.000 2.339 32 D HA -0.080 4.469 4.640 -0.151 0.000 0.217 32 D C 0.514 176.737 176.300 -0.128 0.000 1.050 32 D CA -0.077 53.837 54.000 -0.144 0.000 0.856 32 D CB 0.035 40.781 40.800 -0.090 0.000 0.922 32 D HN -0.247 7.961 8.370 -0.180 0.055 0.518 33 L N 0.268 121.405 121.223 -0.142 0.000 2.475 33 L HA 0.045 4.341 4.340 -0.073 0.000 0.253 33 L C -1.016 175.730 176.870 -0.208 0.000 1.198 33 L CA -0.014 54.757 54.840 -0.115 0.000 0.814 33 L CB 0.994 43.027 42.059 -0.044 0.000 1.134 33 L HN -0.549 7.399 8.230 -0.169 0.181 0.478 34 R N -3.523 116.879 120.500 -0.163 0.000 2.740 34 R HA 0.267 4.517 4.340 -0.339 -0.113 0.282 34 R C 1.223 177.442 176.300 -0.135 0.000 0.969 34 R CA -1.337 54.647 56.100 -0.194 0.000 0.918 34 R CB 3.193 33.454 30.300 -0.065 0.000 1.175 34 R HN -0.190 8.026 8.270 -0.089 0.000 0.464 35 F N 2.553 122.521 119.950 0.031 0.000 2.186 35 F HA -0.302 4.258 4.527 0.054 0.000 0.299 35 F C 1.650 177.517 175.800 0.112 0.000 1.090 35 F CA 3.883 61.923 58.000 0.067 0.000 1.307 35 F CB -0.253 38.784 39.000 0.062 0.000 1.019 35 F HN 1.112 9.281 8.300 -0.218 0.000 0.489 36 E N 0.030 120.376 120.200 0.242 0.000 2.106 36 E HA -0.392 4.062 4.350 0.174 0.000 0.192 36 E C 2.195 178.868 176.600 0.122 0.000 0.984 36 E CA 3.213 59.710 56.400 0.161 0.000 0.806 36 E CB -0.490 29.275 29.700 0.109 0.000 0.750 36 E HN 0.062 8.537 8.360 0.210 0.011 0.458 37 D N -0.606 119.851 120.400 0.095 0.000 2.149 37 D HA -0.168 4.507 4.640 0.059 0.000 0.201 37 D C 1.537 177.891 176.300 0.090 0.000 0.972 37 D CA 2.432 56.473 54.000 0.068 0.000 0.835 37 D CB 0.149 40.969 40.800 0.033 0.000 0.966 37 D HN -0.055 8.248 8.370 0.084 0.117 0.476 38 I N -7.697 112.952 120.570 0.131 0.000 3.749 38 I HA 0.291 4.534 4.170 0.122 0.000 0.314 38 I C 0.157 176.414 176.117 0.232 0.000 1.267 38 I CA -0.425 60.976 61.300 0.169 0.000 1.169 38 I CB -0.466 37.644 38.000 0.183 0.000 1.009 38 I HN -0.503 7.711 8.210 0.135 0.077 0.444 39 G N -0.058 108.858 108.800 0.192 0.000 2.295 39 G HA2 -0.422 3.606 3.960 0.113 0.000 0.287 39 G HA3 -0.422 3.597 3.960 0.099 0.000 0.287 39 G C -0.992 174.006 174.900 0.162 0.000 1.055 39 G CA 0.729 45.916 45.100 0.144 0.000 0.922 39 G HN -0.653 7.526 8.290 0.167 0.212 0.503 40 Y N 0.062 120.429 120.300 0.111 0.000 2.342 40 Y HA 0.023 4.603 4.550 0.050 0.000 0.334 40 Y C -0.894 175.025 175.900 0.032 0.000 1.067 40 Y CA 0.612 58.760 58.100 0.079 0.000 1.128 40 Y CB 1.881 40.416 38.460 0.125 0.000 1.200 40 Y HN 0.140 8.542 8.280 0.383 0.107 0.464 41 D N 4.520 124.901 120.400 -0.032 0.000 2.304 41 D HA 0.137 4.785 4.640 0.013 0.000 0.247 41 D C 0.392 176.701 176.300 0.015 0.000 1.089 41 D CA 0.313 54.303 54.000 -0.018 0.000 0.910 41 D CB 1.987 42.738 40.800 -0.082 0.000 1.199 41 D HN 0.297 8.499 8.370 -0.279 0.000 0.426 42 S N 1.541 117.247 115.700 0.009 0.000 2.423 42 S HA -0.176 4.272 4.470 -0.037 0.000 0.231 42 S C 2.041 176.627 174.600 -0.023 0.000 1.014 42 S CA 3.147 61.340 58.200 -0.012 0.000 0.965 42 S CB -0.116 63.086 63.200 0.002 0.000 0.785 42 S HN 0.487 8.806 8.310 0.015 0.000 0.495 43 L N -0.323 120.888 121.223 -0.020 0.000 2.083 43 L HA -0.215 4.115 4.340 -0.018 0.000 0.209 43 L C 2.167 179.023 176.870 -0.024 0.000 1.083 43 L CA 2.840 57.666 54.840 -0.023 0.000 0.752 43 L CB -0.942 41.101 42.059 -0.028 0.000 0.899 43 L HN 0.004 8.210 8.230 -0.018 0.012 0.433 44 A N -1.897 120.905 122.820 -0.030 0.000 2.014 44 A HA -0.227 4.082 4.320 -0.018 0.000 0.218 44 A C 2.011 179.638 177.584 0.072 0.000 1.163 44 A CA 2.825 54.857 52.037 -0.008 0.000 0.652 44 A CB -0.771 18.131 19.000 -0.164 0.000 0.808 44 A HN 0.166 8.163 8.150 -0.042 0.128 0.449 45 L N -1.260 119.964 121.223 0.001 0.000 2.056 45 L HA -0.382 3.843 4.340 -0.191 0.000 0.207 45 L C 2.330 179.154 176.870 -0.075 0.000 1.078 45 L CA 2.989 57.746 54.840 -0.138 0.000 0.749 45 L CB -0.444 41.443 42.059 -0.287 0.000 0.901 45 L HN -0.276 7.817 8.230 -0.008 0.133 0.433 46 M N -1.101 118.474 119.600 -0.041 0.000 2.117 46 M HA -0.541 3.926 4.480 -0.021 0.000 0.262 46 M C 2.001 178.299 176.300 -0.004 0.000 1.065 46 M CA 4.723 60.011 55.300 -0.019 0.000 1.114 46 M CB -0.358 32.234 32.600 -0.013 0.000 1.361 46 M HN 0.260 8.526 8.290 -0.039 0.000 0.408 47 E N -0.768 119.434 120.200 0.004 0.000 2.077 47 E HA -0.456 3.901 4.350 0.012 0.000 0.193 47 E C 2.173 178.791 176.600 0.031 0.000 0.989 47 E CA 3.406 59.816 56.400 0.017 0.000 0.800 47 E CB -0.060 29.650 29.700 0.017 0.000 0.746 47 E HN 0.012 8.304 8.360 -0.000 0.068 0.452 48 T N 2.036 116.613 114.554 0.039 0.000 2.652 48 T HA -0.393 3.996 4.350 0.064 0.000 0.267 48 T C 1.826 176.547 174.700 0.035 0.000 1.039 48 T CA 4.911 67.036 62.100 0.042 0.000 1.153 48 T CB -0.327 68.545 68.868 0.007 0.000 0.863 48 T HN -0.000 8.084 8.240 0.040 0.179 0.428 49 A N 0.664 123.493 122.820 0.014 0.000 1.902 49 A HA -0.409 3.933 4.320 0.037 0.000 0.217 49 A C 1.469 179.076 177.584 0.039 0.000 1.181 49 A CA 3.038 55.090 52.037 0.025 0.000 0.623 49 A CB -0.845 18.159 19.000 0.007 0.000 0.818 49 A HN 0.190 8.226 8.150 -0.008 0.109 0.443 50 A N -1.224 121.612 122.820 0.028 0.000 1.948 50 A HA -0.236 4.459 4.320 0.025 -0.360 0.220 50 A C 1.814 179.418 177.584 0.033 0.000 1.177 50 A CA 2.724 54.777 52.037 0.026 0.000 0.636 50 A CB -0.704 18.307 19.000 0.017 0.000 0.815 50 A HN 0.458 8.507 8.150 0.019 0.113 0.449 51 R N -2.439 118.085 120.500 0.041 0.000 2.075 51 R HA -0.227 4.129 4.340 0.026 0.000 0.232 51 R C 2.178 178.517 176.300 0.064 0.000 1.126 51 R CA 3.110 59.236 56.100 0.043 0.000 0.963 51 R CB -0.054 30.276 30.300 0.050 0.000 0.858 51 R HN -0.571 7.708 8.270 0.041 0.016 0.435 52 L N -2.082 119.206 121.223 0.108 0.000 2.240 52 L HA -0.240 4.263 4.340 0.273 0.000 0.211 52 L C 1.906 178.890 176.870 0.191 0.000 1.106 52 L CA 2.307 57.275 54.840 0.212 0.000 0.793 52 L CB -0.453 41.730 42.059 0.206 0.000 0.927 52 L HN -0.414 7.744 8.230 0.090 0.125 0.446 53 E N 0.393 120.655 120.200 0.103 0.000 2.023 53 E HA -0.483 3.971 4.350 0.090 -0.050 0.196 53 E C 2.445 179.079 176.600 0.055 0.000 1.003 53 E CA 3.756 60.201 56.400 0.076 0.000 0.809 53 E CB -0.497 29.230 29.700 0.045 0.000 0.755 53 E HN 0.370 8.674 8.360 0.082 0.105 0.449 54 S N -2.330 113.385 115.700 0.025 0.000 2.402 54 S HA -0.251 4.220 4.470 0.000 0.000 0.229 54 S C 1.406 175.978 174.600 -0.046 0.000 1.021 54 S CA 2.799 60.996 58.200 -0.005 0.000 0.974 54 S CB 0.049 63.243 63.200 -0.010 0.000 0.800 54 S HN -0.680 7.647 8.310 0.028 0.000 0.484 55 R N 0.527 120.977 120.500 -0.083 0.000 2.062 55 R HA -0.164 4.034 4.340 -0.236 0.000 0.229 55 R C 1.623 177.685 176.300 -0.397 0.000 1.128 55 R CA 2.048 57.983 56.100 -0.275 0.000 0.960 55 R CB 0.042 30.110 30.300 -0.385 0.000 0.855 55 R HN -0.662 7.573 8.270 -0.029 0.018 0.432 56 Y N -6.681 113.625 120.300 0.010 0.000 2.458 56 Y HA -0.015 4.541 4.550 0.009 0.000 0.254 56 Y C -0.197 175.707 175.900 0.008 0.000 1.120 56 Y CA 0.285 58.391 58.100 0.010 0.000 1.282 56 Y CB 1.643 40.110 38.460 0.012 0.000 1.109 56 Y HN -0.280 7.952 8.280 0.093 0.103 0.526 57 G N -0.694 108.172 108.800 0.110 0.000 2.356 57 G HA2 -0.319 3.667 3.960 0.043 0.000 0.233 57 G HA3 -0.319 3.680 3.960 0.064 0.000 0.233 57 G C -1.843 173.099 174.900 0.071 0.000 1.105 57 G CA -0.041 45.101 45.100 0.070 0.000 0.861 57 G HN -0.066 8.278 8.290 0.090 0.000 0.493 58 V N -6.237 113.721 119.914 0.074 0.000 3.158 58 V HA 0.544 4.691 4.120 0.044 0.000 0.311 58 V C -3.054 173.065 176.094 0.042 0.000 1.181 58 V CA -2.898 59.435 62.300 0.055 0.000 1.054 58 V CB 2.884 34.743 31.823 0.059 0.000 1.085 58 V HN -0.432 7.699 8.190 0.082 0.109 0.446 59 S N -1.023 114.695 115.700 0.031 0.000 2.736 59 S HA 0.162 4.804 4.470 0.026 -0.156 0.285 59 S C -1.361 173.250 174.600 0.019 0.000 1.163 59 S CA -0.772 57.443 58.200 0.024 0.000 1.025 59 S CB 1.296 64.507 63.200 0.018 0.000 1.030 59 S HN -0.338 7.988 8.310 0.028 0.000 0.486 60 I N 4.869 125.450 120.570 0.018 0.000 2.354 60 I HA 0.248 4.426 4.170 0.013 0.000 0.286 60 I C -2.030 174.093 176.117 0.010 0.000 1.007 60 I CA -2.853 58.455 61.300 0.014 0.000 1.167 60 I CB 0.528 38.536 38.000 0.014 0.000 1.320 60 I HN 0.584 9.263 8.210 0.020 -0.458 0.458 61 P HA -0.045 4.378 4.420 0.006 0.000 0.265 61 P C -0.385 176.917 177.300 0.005 0.000 1.187 61 P CA -0.299 62.804 63.100 0.006 0.000 0.766 61 P CB 0.760 32.464 31.700 0.006 0.000 0.820 62 D N 1.887 122.289 120.400 0.003 0.000 2.154 62 D HA -0.432 4.209 4.640 0.000 0.000 0.190 62 D C 1.992 178.293 176.300 0.001 0.000 1.003 62 D CA 4.242 58.243 54.000 0.001 0.000 0.849 62 D CB 0.082 40.883 40.800 0.001 0.000 0.942 62 D HN 0.343 8.716 8.370 0.004 0.000 0.446 63 D N -3.598 116.804 120.400 0.003 0.000 2.219 63 D HA -0.203 4.439 4.640 0.003 0.000 0.205 63 D C 2.229 178.532 176.300 0.006 0.000 0.970 63 D CA 2.440 56.443 54.000 0.004 0.000 0.851 63 D CB -0.064 40.739 40.800 0.005 0.000 0.943 63 D HN 0.129 8.501 8.370 0.003 0.000 0.488 64 V N 1.078 120.995 119.914 0.006 0.000 2.295 64 V HA -0.458 3.668 4.120 0.010 0.000 0.246 64 V C 1.701 177.800 176.094 0.007 0.000 1.049 64 V CA 3.353 65.658 62.300 0.008 0.000 1.024 64 V CB -0.055 31.773 31.823 0.008 0.000 0.648 64 V HN -0.517 7.537 8.190 0.005 0.139 0.447 65 A N -2.447 120.373 122.820 -0.001 0.000 2.121 65 A HA -0.100 4.213 4.320 -0.011 0.000 0.218 65 A C 1.738 179.310 177.584 -0.021 0.000 1.154 65 A CA 2.410 54.438 52.037 -0.014 0.000 0.679 65 A CB -0.778 18.209 19.000 -0.022 0.000 0.795 65 A HN -0.428 7.722 8.150 -0.000 0.000 0.458 66 G N -4.015 104.782 108.800 -0.006 0.000 2.880 66 G HA2 0.023 3.977 3.960 -0.009 0.000 0.209 66 G HA3 0.023 3.985 3.960 0.004 0.000 0.209 66 G C 0.406 175.318 174.900 0.020 0.000 1.157 66 G CA -0.024 45.076 45.100 0.001 0.000 0.779 66 G HN -0.707 7.416 8.290 -0.001 0.167 0.539 67 R N -0.707 119.808 120.500 0.025 0.000 2.427 67 R HA 0.125 4.488 4.340 0.039 0.000 0.262 67 R C -0.730 175.606 176.300 0.059 0.000 0.943 67 R CA -0.732 55.390 56.100 0.036 0.000 1.081 67 R CB 0.226 30.541 30.300 0.025 0.000 1.166 67 R HN -0.277 7.806 8.270 0.017 0.197 0.534 68 V N -3.021 116.941 119.914 0.081 0.000 2.333 68 V HA 0.069 4.381 4.120 0.117 -0.122 0.274 68 V C -1.159 175.108 176.094 0.287 0.000 1.028 68 V CA -1.332 61.060 62.300 0.154 0.000 0.851 68 V CB 0.033 31.957 31.823 0.168 0.000 1.000 68 V HN -0.884 7.269 8.190 0.056 0.070 0.456 69 D N 6.273 126.796 120.400 0.205 0.000 2.216 69 D HA 0.019 4.817 4.640 0.262 0.000 0.208 69 D C -0.546 175.786 176.300 0.054 0.000 0.960 69 D CA 1.955 56.064 54.000 0.183 0.000 0.861 69 D CB 2.222 43.064 40.800 0.070 0.000 0.985 69 D HN 0.804 9.596 8.370 0.124 -0.347 0.493 70 T N -4.437 110.072 114.554 -0.074 0.000 2.918 70 T HA 0.770 4.892 4.350 -0.576 -0.118 0.286 70 T C -1.473 172.951 174.700 -0.460 0.000 1.026 70 T CA -3.527 58.352 62.100 -0.368 0.000 1.031 70 T CB 1.379 70.111 68.868 -0.226 0.000 1.046 70 T HN -0.571 7.939 8.240 0.013 -0.262 0.479 71 P HA -0.144 4.221 4.420 -0.091 0.000 0.220 71 P C 0.451 177.619 177.300 -0.221 0.000 1.148 71 P CA 2.354 65.186 63.100 -0.447 0.000 0.803 71 P CB -0.072 31.315 31.700 -0.521 0.000 0.782 72 R N -3.473 116.860 120.500 -0.279 0.000 2.096 72 R HA -0.373 3.828 4.340 -0.231 0.000 0.235 72 R C 1.797 178.043 176.300 -0.091 0.000 1.127 72 R CA 3.588 59.568 56.100 -0.200 0.000 0.968 72 R CB -1.273 28.912 30.300 -0.191 0.000 0.861 72 R HN -0.389 7.639 8.270 -0.339 0.038 0.440 73 E N 0.417 120.593 120.200 -0.041 0.000 2.072 73 E HA -0.287 4.055 4.350 -0.013 0.000 0.191 73 E C 2.440 179.065 176.600 0.042 0.000 0.985 73 E CA 2.556 58.962 56.400 0.010 0.000 0.801 73 E CB -0.326 29.398 29.700 0.040 0.000 0.750 73 E HN -0.586 7.626 8.360 -0.058 0.113 0.452 74 L N -0.307 120.982 121.223 0.111 0.000 2.083 74 L HA -0.221 4.162 4.340 0.072 0.000 0.209 74 L C 2.058 178.955 176.870 0.046 0.000 1.083 74 L CA 2.678 57.583 54.840 0.108 0.000 0.752 74 L CB -0.561 41.630 42.059 0.219 0.000 0.899 74 L HN -0.852 7.478 8.230 0.167 0.000 0.433 75 L N -0.651 120.585 121.223 0.020 0.000 2.056 75 L HA -0.371 3.958 4.340 -0.019 0.000 0.207 75 L C 1.022 177.867 176.870 -0.042 0.000 1.078 75 L CA 3.385 58.210 54.840 -0.025 0.000 0.749 75 L CB -0.319 41.702 42.059 -0.063 0.000 0.901 75 L HN 0.169 8.412 8.230 0.022 0.000 0.433 76 D N -1.013 119.364 120.400 -0.037 0.000 2.219 76 D HA -0.255 4.358 4.640 -0.046 0.000 0.205 76 D C 2.579 178.864 176.300 -0.024 0.000 0.970 76 D CA 3.489 57.468 54.000 -0.036 0.000 0.851 76 D CB 0.207 40.986 40.800 -0.035 0.000 0.943 76 D HN -0.092 8.075 8.370 -0.035 0.182 0.488 77 L N -0.748 120.469 121.223 -0.011 0.000 1.994 77 L HA -0.353 3.986 4.340 -0.003 0.000 0.208 77 L C 2.190 179.054 176.870 -0.010 0.000 1.071 77 L CA 3.174 58.012 54.840 -0.004 0.000 0.745 77 L CB -0.438 41.626 42.059 0.008 0.000 0.892 77 L HN -0.058 8.048 8.230 -0.004 0.122 0.431 78 I N -1.419 119.138 120.570 -0.021 0.000 2.133 78 I HA -0.479 3.688 4.170 -0.005 0.000 0.238 78 I C 2.206 178.290 176.117 -0.054 0.000 1.074 78 I CA 2.581 63.860 61.300 -0.035 0.000 1.342 78 I CB -1.378 36.574 38.000 -0.080 0.000 1.053 78 I HN -0.821 7.376 8.210 -0.021 0.000 0.404 79 N N 0.197 118.851 118.700 -0.077 0.000 2.061 79 N HA -0.390 4.296 4.740 -0.091 0.000 0.193 79 N C 2.527 178.013 175.510 -0.041 0.000 1.030 79 N CA 3.466 56.472 53.050 -0.072 0.000 0.856 79 N CB -0.270 38.174 38.487 -0.072 0.000 1.023 79 N HN 0.135 8.466 8.380 -0.080 0.000 0.424 80 G N -1.261 107.521 108.800 -0.031 0.000 2.418 80 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.217 80 G HA3 -0.247 3.780 3.960 -0.017 -0.077 0.217 80 G C 0.572 175.465 174.900 -0.011 0.000 1.158 80 G CA 1.656 46.744 45.100 -0.019 0.000 0.771 80 G HN 0.140 8.290 8.290 -0.034 0.120 0.545 81 A N 2.534 125.350 122.820 -0.007 0.000 1.902 81 A HA -0.337 3.985 4.320 0.003 0.000 0.217 81 A C 1.851 179.439 177.584 0.006 0.000 1.181 81 A CA 2.820 54.858 52.037 0.003 0.000 0.623 81 A CB -0.569 18.436 19.000 0.009 0.000 0.818 81 A HN -0.211 7.933 8.150 -0.010 0.000 0.443 82 L N -3.142 118.084 121.223 0.005 0.000 2.083 82 L HA -0.360 3.994 4.340 0.022 0.000 0.209 82 L C 1.657 178.531 176.870 0.006 0.000 1.083 82 L CA 2.576 57.423 54.840 0.012 0.000 0.752 82 L CB -0.102 41.964 42.059 0.013 0.000 0.899 82 L HN -0.226 8.002 8.230 -0.003 0.000 0.433 83 A N -3.517 119.301 122.820 -0.002 0.000 1.968 83 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 83 A C 1.418 179.001 177.584 -0.000 0.000 1.169 83 A CA 2.076 54.111 52.037 -0.003 0.000 0.638 83 A CB -0.252 18.742 19.000 -0.009 0.000 0.812 83 A HN -0.518 7.628 8.150 -0.008 0.000 0.446 84 E N -0.447 119.753 120.200 -0.000 0.000 2.021 84 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 84 E C -0.034 176.569 176.600 0.004 0.000 0.980 84 E CA 1.679 58.080 56.400 0.001 0.000 0.803 84 E CB 1.197 30.898 29.700 0.001 0.000 0.766 84 E HN -0.205 8.041 8.360 -0.001 0.113 0.449 85 A N -1.181 121.643 122.820 0.007 0.000 2.599 85 A HA 0.281 4.605 4.320 0.008 0.000 0.281 85 A C -2.179 175.413 177.584 0.013 0.000 1.137 85 A CA -0.173 51.870 52.037 0.009 0.000 0.767 85 A CB 0.872 19.877 19.000 0.008 0.000 1.266 85 A HN 0.237 8.280 8.150 0.007 0.111 0.420 86 A N 0.000 122.829 122.820 0.015 0.000 2.254 86 A HA 0.000 4.334 4.320 0.023 0.000 0.244 86 A CA 0.000 52.049 52.037 0.020 0.000 0.836 86 A CB 0.000 19.015 19.000 0.025 0.000 0.831 86 A HN 0.000 8.158 8.150 0.013 0.000 0.486