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 2knd_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDSGTGLTGN YSQDTLTVIA TLREAIDLPQ DAPNRQEVQD TARGQINDYI DATA SEQUENCE SRYRRKGDAG GLKSFTTMQT ALNSLAGYYT SYGARPIPEK LKKRLQLEFT DATA SEQUENCE QAERSIERGV 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 C HA 0.000 4.462 4.460 0.003 0.000 0.325 1 C C 0.000 174.992 174.990 0.003 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 2 D N 0.876 121.277 120.400 0.003 0.000 3.285 2 D HA -0.015 4.629 4.640 0.007 0.000 0.314 2 D C -1.345 174.961 176.300 0.010 0.000 1.601 2 D CA -0.243 53.761 54.000 0.007 0.000 0.772 2 D CB -0.594 40.210 40.800 0.007 0.000 1.312 2 D HN -0.183 8.188 8.370 0.001 0.000 0.550 3 S N 0.385 116.091 115.700 0.010 0.000 2.546 3 S HA -0.213 4.401 4.470 0.019 -0.132 0.290 3 S C 0.695 175.306 174.600 0.018 0.000 1.290 3 S CA 1.096 59.306 58.200 0.016 0.000 1.069 3 S CB 0.214 63.423 63.200 0.014 0.000 0.846 3 S HN -0.450 7.865 8.310 0.007 0.000 0.495 4 G N 5.242 114.057 108.800 0.025 0.000 2.640 4 G HA2 -0.142 3.967 3.960 0.029 0.000 0.686 4 G HA3 -0.142 3.829 3.960 0.019 0.000 0.686 4 G C -2.157 172.758 174.900 0.024 0.000 1.229 4 G CA -0.223 44.892 45.100 0.025 0.000 0.796 4 G HN -0.270 8.038 8.290 0.031 0.000 0.654 5 T N 0.276 114.846 114.554 0.025 0.000 2.641 5 T HA 0.135 4.494 4.350 0.014 0.000 0.268 5 T C -0.213 174.495 174.700 0.014 0.000 1.567 5 T CA 0.040 62.152 62.100 0.019 0.000 1.026 5 T CB 0.896 69.777 68.868 0.022 0.000 2.004 5 T HN -0.141 8.116 8.240 0.029 0.000 0.423 6 G N -0.178 108.623 108.800 0.000 0.000 3.581 6 G HA2 0.031 3.994 3.960 0.005 0.000 0.248 6 G HA3 0.031 3.981 3.960 -0.018 0.000 0.248 6 G C -0.749 174.114 174.900 -0.061 0.000 1.037 6 G CA -0.452 44.640 45.100 -0.013 0.000 0.902 6 G HN -0.141 8.147 8.290 -0.004 0.000 0.512 7 L N -0.004 121.174 121.223 -0.076 0.000 2.586 7 L HA -0.201 4.027 4.340 -0.185 0.000 0.307 7 L C -0.094 176.484 176.870 -0.487 0.000 1.274 7 L CA 1.609 56.325 54.840 -0.207 0.000 0.857 7 L CB 0.612 42.576 42.059 -0.158 0.000 1.099 7 L HN -0.562 7.649 8.230 -0.030 0.000 0.525 8 T N -1.046 113.008 114.554 -0.834 0.000 3.087 8 T HA 0.039 3.357 4.350 -1.720 0.000 0.283 8 T C -0.074 173.500 174.700 -1.877 0.000 0.956 8 T CA -0.506 60.777 62.100 -1.363 0.000 0.894 8 T CB 0.862 69.423 68.868 -0.512 0.000 1.160 8 T HN 0.320 8.206 8.240 -0.589 0.000 0.532 9 G N 2.316 110.355 108.800 -1.269 0.000 2.396 9 G HA2 -0.413 3.643 3.960 0.007 0.000 0.288 9 G HA3 -0.413 3.426 3.960 -0.202 0.000 0.288 9 G C 0.403 175.275 174.900 -0.047 0.000 0.926 9 G CA 0.892 45.762 45.100 -0.383 0.000 1.211 9 G HN -0.004 7.694 8.290 -0.986 0.000 0.496 10 N N 0.071 118.728 118.700 -0.073 0.000 2.051 10 N HA -0.432 4.319 4.740 0.019 0.000 0.199 10 N C -0.318 175.346 175.510 0.257 0.000 1.045 10 N CA 3.904 56.989 53.050 0.058 0.000 0.884 10 N CB 0.379 38.895 38.487 0.049 0.000 1.082 10 N HN -0.408 8.035 8.380 -0.146 -0.151 0.495 11 Y N -5.915 114.420 120.300 0.058 0.000 2.484 11 Y HA -0.007 4.597 4.550 0.091 0.000 0.246 11 Y C -0.390 175.550 175.900 0.068 0.000 1.814 11 Y CA 0.538 58.679 58.100 0.068 0.000 1.030 11 Y CB 0.750 39.233 38.460 0.038 0.000 3.633 11 Y HN -0.697 7.702 8.280 0.198 0.000 0.281 12 S N 1.279 116.916 115.700 -0.105 0.000 2.374 12 S HA -0.360 3.972 4.470 -0.230 0.000 0.227 12 S C 1.316 175.923 174.600 0.011 0.000 1.037 12 S CA 3.736 61.874 58.200 -0.102 0.000 1.024 12 S CB -0.340 62.873 63.200 0.021 0.000 0.861 12 S HN 0.133 8.551 8.310 0.179 0.000 0.456 13 Q N -1.555 118.294 119.800 0.082 0.000 2.112 13 Q HA -0.265 4.098 4.340 0.039 0.000 0.206 13 Q C 2.273 178.301 176.000 0.047 0.000 0.987 13 Q CA 2.910 58.748 55.803 0.058 0.000 0.858 13 Q CB -0.635 28.143 28.738 0.068 0.000 0.905 13 Q HN 0.427 8.785 8.270 0.152 0.003 0.420 14 D N -1.060 119.382 120.400 0.070 0.000 2.224 14 D HA -0.170 4.514 4.640 0.072 0.000 0.205 14 D C 1.773 178.117 176.300 0.075 0.000 0.965 14 D CA 2.574 56.629 54.000 0.091 0.000 0.852 14 D CB 0.203 41.094 40.800 0.151 0.000 0.947 14 D HN -0.439 7.876 8.370 0.093 0.110 0.494 15 T N 2.543 117.113 114.554 0.028 0.000 2.708 15 T HA -0.254 4.078 4.350 -0.031 0.000 0.266 15 T C 1.873 176.551 174.700 -0.037 0.000 1.037 15 T CA 4.587 66.673 62.100 -0.023 0.000 1.146 15 T CB -0.118 68.711 68.868 -0.065 0.000 0.865 15 T HN -0.188 7.924 8.240 0.015 0.137 0.435 16 L N -2.853 118.351 121.223 -0.032 0.000 2.156 16 L HA -0.122 4.178 4.340 -0.066 0.000 0.208 16 L C 1.827 178.681 176.870 -0.027 0.000 1.095 16 L CA 3.553 58.366 54.840 -0.044 0.000 0.770 16 L CB -1.722 40.310 42.059 -0.044 0.000 0.914 16 L HN -0.023 8.193 8.230 -0.023 0.000 0.439 17 T N 2.719 117.271 114.554 -0.003 0.000 2.708 17 T HA -0.439 3.914 4.350 0.005 0.000 0.266 17 T C 2.053 176.759 174.700 0.010 0.000 1.037 17 T CA 5.050 67.156 62.100 0.009 0.000 1.146 17 T CB -0.220 68.664 68.868 0.026 0.000 0.865 17 T HN -0.467 7.679 8.240 0.006 0.098 0.435 18 V N 1.325 121.245 119.914 0.010 0.000 2.244 18 V HA -0.373 3.761 4.120 0.023 0.000 0.244 18 V C 2.006 178.089 176.094 -0.018 0.000 1.042 18 V CA 3.995 66.297 62.300 0.003 0.000 1.006 18 V CB -0.278 31.535 31.823 -0.017 0.000 0.641 18 V HN -0.463 7.736 8.190 0.014 0.000 0.446 19 I N -2.013 118.532 120.570 -0.041 0.000 2.454 19 I HA -0.480 3.668 4.170 -0.038 0.000 0.254 19 I C 1.464 177.564 176.117 -0.029 0.000 1.156 19 I CA 3.513 64.785 61.300 -0.046 0.000 1.433 19 I CB -1.134 36.819 38.000 -0.079 0.000 1.082 19 I HN -0.650 7.529 8.210 -0.050 0.000 0.432 20 A N -0.377 122.427 122.820 -0.028 0.000 1.940 20 A HA -0.328 3.974 4.320 -0.030 0.000 0.219 20 A C 1.786 179.381 177.584 0.018 0.000 1.176 20 A CA 3.657 55.686 52.037 -0.013 0.000 0.631 20 A CB -1.179 17.815 19.000 -0.010 0.000 0.814 20 A HN 0.624 8.534 8.150 -0.029 0.223 0.446 21 T N 0.678 115.245 114.554 0.020 0.000 2.904 21 T HA -0.281 4.092 4.350 0.038 0.000 0.267 21 T C 1.733 176.461 174.700 0.047 0.000 1.059 21 T CA 3.996 66.117 62.100 0.034 0.000 1.137 21 T CB -0.074 68.811 68.868 0.030 0.000 0.879 21 T HN -0.617 7.516 8.240 0.011 0.114 0.467 22 L N 1.476 122.723 121.223 0.041 0.000 2.044 22 L HA -0.348 4.029 4.340 0.063 0.000 0.205 22 L C 1.591 178.519 176.870 0.097 0.000 1.075 22 L CA 3.415 58.289 54.840 0.058 0.000 0.747 22 L CB -0.529 41.551 42.059 0.036 0.000 0.903 22 L HN -0.737 7.368 8.230 0.023 0.140 0.435 23 R N -2.798 117.771 120.500 0.115 0.000 2.152 23 R HA -0.394 4.165 4.340 0.365 0.000 0.232 23 R C 2.539 178.964 176.300 0.207 0.000 1.117 23 R CA 3.719 59.969 56.100 0.251 0.000 0.981 23 R CB -0.309 30.098 30.300 0.179 0.000 0.870 23 R HN 0.670 8.861 8.270 0.064 0.118 0.451 24 E N -1.722 118.551 120.200 0.122 0.000 2.216 24 E HA -0.220 4.192 4.350 0.104 0.000 0.192 24 E C 0.151 176.796 176.600 0.075 0.000 0.988 24 E CA 2.020 58.476 56.400 0.093 0.000 0.834 24 E CB 0.157 29.898 29.700 0.067 0.000 0.772 24 E HN -0.460 7.842 8.360 0.094 0.114 0.479 25 A N -1.222 121.645 122.820 0.079 0.000 1.872 25 A HA -0.156 4.211 4.320 0.078 0.000 0.214 25 A C 2.512 180.129 177.584 0.055 0.000 1.187 25 A CA 2.377 54.462 52.037 0.079 0.000 0.614 25 A CB -0.648 18.413 19.000 0.100 0.000 0.826 25 A HN -0.847 7.207 8.150 0.086 0.148 0.442 26 I N -4.298 116.297 120.570 0.042 0.000 2.423 26 I HA -0.314 3.816 4.170 -0.067 0.000 0.254 26 I C -0.606 175.479 176.117 -0.055 0.000 1.151 26 I CA 2.653 63.937 61.300 -0.026 0.000 1.421 26 I CB 0.286 38.273 38.000 -0.021 0.000 1.079 26 I HN -0.466 7.788 8.210 0.073 0.000 0.431 27 D N -2.159 118.231 120.400 -0.017 0.000 3.100 27 D HA 0.106 4.719 4.640 -0.045 0.000 0.350 27 D C -0.921 175.383 176.300 0.008 0.000 1.310 27 D CA -1.429 52.553 54.000 -0.031 0.000 0.741 27 D CB -0.329 40.427 40.800 -0.074 0.000 1.248 27 D HN -0.656 7.609 8.370 0.026 0.121 0.527 28 L N -0.978 120.258 121.223 0.021 0.000 2.464 28 L HA 0.285 4.647 4.340 0.039 0.002 0.264 28 L C -1.753 175.130 176.870 0.021 0.000 1.199 28 L CA -2.365 52.494 54.840 0.032 0.000 0.818 28 L CB -2.041 40.043 42.059 0.041 0.000 1.102 28 L HN -0.873 7.369 8.230 0.020 0.000 0.473 29 P HA -0.107 4.320 4.420 0.013 0.000 0.269 29 P C 0.369 177.678 177.300 0.014 0.000 1.205 29 P CA -0.030 63.080 63.100 0.016 0.000 0.780 29 P CB 0.788 32.499 31.700 0.018 0.000 0.858 30 Q N -0.752 119.054 119.800 0.009 0.000 2.561 30 Q HA -0.266 4.079 4.340 0.007 0.000 0.217 30 Q C -0.349 175.658 176.000 0.011 0.000 0.980 30 Q CA 1.585 57.392 55.803 0.008 0.000 0.927 30 Q CB -0.241 28.500 28.738 0.004 0.000 0.980 30 Q HN 0.295 8.570 8.270 0.008 0.000 0.525 31 D N -1.911 118.497 120.400 0.014 0.000 2.336 31 D HA -0.019 4.629 4.640 0.013 0.000 0.228 31 D C -1.492 174.820 176.300 0.019 0.000 1.120 31 D CA 0.052 54.061 54.000 0.015 0.000 0.839 31 D CB -0.153 40.656 40.800 0.015 0.000 0.932 31 D HN -0.253 7.988 8.370 0.015 0.138 0.509 32 A N -1.766 121.068 122.820 0.023 0.000 3.422 32 A HA 0.423 4.761 4.320 0.030 0.000 0.271 32 A C -2.139 175.467 177.584 0.036 0.000 1.104 32 A CA -1.112 50.944 52.037 0.031 0.000 0.899 32 A CB 0.330 19.353 19.000 0.038 0.000 1.309 32 A HN -0.659 7.395 8.150 0.021 0.108 0.580 33 P HA -0.036 4.402 4.420 0.030 0.000 0.288 33 P C -1.715 175.617 177.300 0.053 0.000 1.448 33 P CA 0.181 63.301 63.100 0.034 0.000 0.764 33 P CB -2.122 29.592 31.700 0.023 0.000 1.472 34 N N -3.513 115.229 118.700 0.070 0.000 2.711 34 N HA 0.117 4.932 4.740 0.124 0.000 0.263 34 N C 0.028 175.626 175.510 0.146 0.000 1.667 34 N CA -1.460 51.652 53.050 0.104 0.000 0.785 34 N CB 1.649 40.177 38.487 0.069 0.000 1.231 34 N HN -0.135 8.100 8.380 0.062 0.182 0.503 35 R N -0.602 120.004 120.500 0.176 0.000 2.261 35 R HA -0.403 4.019 4.340 0.136 0.000 0.236 35 R C 1.899 178.395 176.300 0.325 0.000 1.141 35 R CA 3.359 59.578 56.100 0.200 0.000 1.001 35 R CB -0.940 29.436 30.300 0.128 0.000 0.866 35 R HN 0.503 8.866 8.270 0.156 0.000 0.468 36 Q N -1.799 118.223 119.800 0.370 0.000 2.096 36 Q HA -0.185 4.352 4.340 0.329 0.000 0.197 36 Q C 2.001 178.132 176.000 0.218 0.000 0.964 36 Q CA 2.537 58.518 55.803 0.297 0.000 0.838 36 Q CB -1.162 27.713 28.738 0.229 0.000 0.906 36 Q HN 0.045 8.453 8.270 0.342 0.067 0.444 37 E N 0.145 120.446 120.200 0.169 0.000 2.023 37 E HA -0.286 4.141 4.350 0.127 0.000 0.196 37 E C 2.907 179.567 176.600 0.100 0.000 1.003 37 E CA 2.747 59.217 56.400 0.118 0.000 0.809 37 E CB -0.319 29.426 29.700 0.075 0.000 0.755 37 E HN -0.503 7.867 8.360 0.162 0.088 0.449 38 V N -0.229 119.743 119.914 0.096 0.000 2.380 38 V HA -0.483 3.674 4.120 0.062 0.000 0.251 38 V C 1.755 177.897 176.094 0.080 0.000 1.063 38 V CA 4.310 66.657 62.300 0.078 0.000 1.055 38 V CB -0.280 31.589 31.823 0.077 0.000 0.657 38 V HN -0.716 7.536 8.190 0.103 0.000 0.455 39 Q N -1.388 118.477 119.800 0.108 0.000 2.181 39 Q HA -0.383 4.006 4.340 0.081 0.000 0.205 39 Q C 1.724 177.752 176.000 0.048 0.000 0.980 39 Q CA 3.076 58.935 55.803 0.093 0.000 0.862 39 Q CB -0.746 28.077 28.738 0.142 0.000 0.905 39 Q HN -0.351 7.903 8.270 0.139 0.100 0.429 40 D N -1.611 118.822 120.400 0.055 0.000 2.123 40 D HA -0.257 4.371 4.640 -0.020 0.000 0.196 40 D C 2.130 178.439 176.300 0.014 0.000 0.992 40 D CA 3.402 57.416 54.000 0.023 0.000 0.833 40 D CB -0.190 40.641 40.800 0.052 0.000 0.954 40 D HN 0.164 8.432 8.370 0.087 0.154 0.455 41 T N 0.247 114.818 114.554 0.029 0.000 2.759 41 T HA -0.330 4.033 4.350 0.021 0.000 0.269 41 T C 1.367 176.079 174.700 0.021 0.000 1.042 41 T CA 4.030 66.145 62.100 0.025 0.000 1.140 41 T CB -0.173 68.714 68.868 0.031 0.000 0.864 41 T HN -0.639 7.539 8.240 0.041 0.086 0.455 42 A N 0.779 123.613 122.820 0.022 0.000 1.930 42 A HA -0.136 4.380 4.320 0.023 -0.182 0.217 42 A C 2.055 179.642 177.584 0.005 0.000 1.175 42 A CA 2.431 54.479 52.037 0.018 0.000 0.627 42 A CB -0.672 18.341 19.000 0.021 0.000 0.815 42 A HN -0.803 7.247 8.150 0.029 0.118 0.443 43 R N -1.091 119.401 120.500 -0.014 0.000 2.117 43 R HA -0.336 3.979 4.340 -0.043 0.000 0.243 43 R C 2.373 178.666 176.300 -0.012 0.000 1.143 43 R CA 2.554 58.632 56.100 -0.036 0.000 0.968 43 R CB -0.461 29.793 30.300 -0.077 0.000 0.863 43 R HN -0.045 8.125 8.270 -0.013 0.092 0.444 44 G N -2.507 106.293 108.800 0.000 0.000 2.446 44 G HA2 -0.323 3.642 3.960 0.008 0.000 0.217 44 G HA3 -0.323 3.646 3.960 0.015 0.000 0.217 44 G C 1.307 176.226 174.900 0.033 0.000 1.168 44 G CA 1.851 46.959 45.100 0.013 0.000 0.771 44 G HN -0.376 7.904 8.290 -0.000 0.010 0.551 45 Q N 1.914 121.739 119.800 0.041 0.000 2.096 45 Q HA -0.338 4.209 4.340 0.080 -0.158 0.204 45 Q C 2.658 178.722 176.000 0.106 0.000 0.982 45 Q CA 2.808 58.656 55.803 0.075 0.000 0.850 45 Q CB -0.205 28.576 28.738 0.071 0.000 0.901 45 Q HN -0.755 7.451 8.270 0.031 0.082 0.422 46 I N 0.270 120.878 120.570 0.062 0.000 2.118 46 I HA -0.559 3.655 4.170 0.073 0.000 0.241 46 I C 2.078 178.246 176.117 0.086 0.000 1.070 46 I CA 2.857 64.192 61.300 0.059 0.000 1.327 46 I CB -1.511 36.489 38.000 -0.000 0.000 1.034 46 I HN -0.130 8.020 8.210 0.033 0.080 0.405 47 N N -0.144 118.588 118.700 0.054 0.000 2.205 47 N HA -0.309 4.459 4.740 0.047 0.000 0.186 47 N C 2.784 178.341 175.510 0.078 0.000 1.015 47 N CA 3.202 56.282 53.050 0.051 0.000 0.862 47 N CB -0.358 38.145 38.487 0.026 0.000 0.986 47 N HN -0.274 8.126 8.380 0.033 0.000 0.429 48 D N 1.001 121.457 120.400 0.092 0.000 2.103 48 D HA -0.140 4.540 4.640 0.068 0.000 0.199 48 D C 1.934 178.319 176.300 0.141 0.000 0.978 48 D CA 3.105 57.161 54.000 0.093 0.000 0.829 48 D CB -0.374 40.471 40.800 0.075 0.000 0.981 48 D HN -0.325 7.964 8.370 0.088 0.133 0.464 49 Y N 0.930 121.290 120.300 0.101 0.000 2.153 49 Y HA -0.284 4.492 4.550 0.247 -0.078 0.289 49 Y C 2.134 178.122 175.900 0.147 0.000 1.127 49 Y CA 3.672 61.872 58.100 0.165 0.000 1.131 49 Y CB 0.714 39.262 38.460 0.145 0.000 0.995 49 Y HN 0.257 8.598 8.280 0.292 0.114 0.505 50 I N -5.216 115.557 120.570 0.338 0.000 2.439 50 I HA -0.341 3.991 4.170 0.269 0.000 0.251 50 I C 0.799 176.994 176.117 0.129 0.000 1.139 50 I CA 3.282 64.709 61.300 0.212 0.000 1.438 50 I CB 0.109 38.174 38.000 0.109 0.000 1.085 50 I HN 0.271 8.545 8.210 0.292 0.111 0.427 51 S N -3.199 112.564 115.700 0.105 0.000 2.581 51 S HA 0.222 4.724 4.470 0.054 0.000 0.245 51 S C -1.268 173.366 174.600 0.056 0.000 1.115 51 S CA -1.044 57.194 58.200 0.064 0.000 1.093 51 S CB -0.147 63.081 63.200 0.045 0.000 0.853 51 S HN -0.215 8.049 8.310 0.121 0.119 0.479 52 R N -0.321 120.217 120.500 0.064 0.000 2.305 52 R HA 0.010 4.372 4.340 0.037 0.000 0.040 52 R C -1.263 175.075 176.300 0.063 0.000 0.818 52 R CA 1.216 57.350 56.100 0.056 0.000 3.145 52 R CB 1.445 31.782 30.300 0.062 0.000 1.118 52 R HN -0.696 7.558 8.270 0.080 0.064 0.538 53 Y N 1.928 122.157 120.300 -0.118 0.000 2.511 53 Y HA 0.213 4.662 4.550 -0.169 0.000 0.356 53 Y C -0.597 175.149 175.900 -0.256 0.000 1.002 53 Y CA -0.997 56.948 58.100 -0.257 0.000 1.127 53 Y CB 1.303 39.486 38.460 -0.461 0.000 1.137 53 Y HN 0.018 8.261 8.280 0.095 0.094 0.652 54 R N -1.016 119.421 120.500 -0.105 0.000 2.153 54 R HA -0.055 4.617 4.340 0.444 -0.066 0.218 54 R C -0.080 176.223 176.300 0.003 0.000 1.072 54 R CA 0.606 56.783 56.100 0.128 0.000 0.990 54 R CB -0.168 30.200 30.300 0.112 0.000 0.889 54 R HN -0.003 8.192 8.270 -0.125 0.000 0.452 55 R N -0.081 120.222 120.500 -0.328 0.000 2.738 55 R HA -0.036 4.192 4.340 -0.187 0.000 0.268 55 R C -0.975 175.151 176.300 -0.289 0.000 1.062 55 R CA 0.699 56.596 56.100 -0.338 0.000 1.158 55 R CB 0.863 30.899 30.300 -0.440 0.000 1.046 55 R HN -0.218 7.736 8.270 -0.481 0.028 0.493 56 K N -0.060 120.254 120.400 -0.143 0.000 1.827 56 K HA 0.116 4.505 4.320 0.116 0.000 0.258 56 K C -0.396 176.196 176.600 -0.014 0.000 0.587 56 K CA -0.473 55.809 56.287 -0.008 0.000 0.419 56 K CB 1.101 33.588 32.500 -0.022 0.000 1.747 56 K HN -0.064 8.098 8.250 -0.147 0.000 0.564 57 G N 2.573 111.357 108.800 -0.026 0.000 4.829 57 G HA2 0.338 4.317 3.960 0.032 0.000 0.320 57 G HA3 0.338 4.388 3.960 0.150 0.000 0.320 57 G C -1.333 173.521 174.900 -0.076 0.000 1.445 57 G CA -0.247 44.867 45.100 0.023 0.000 1.151 57 G HN 0.325 8.562 8.290 -0.088 0.000 0.572 58 D N 2.389 122.710 120.400 -0.132 0.000 2.441 58 D HA -0.091 4.439 4.640 -0.184 0.000 0.243 58 D C 0.278 176.544 176.300 -0.057 0.000 1.257 58 D CA -0.029 53.888 54.000 -0.138 0.000 1.027 58 D CB -0.653 40.062 40.800 -0.141 0.000 1.084 58 D HN -0.422 7.872 8.370 -0.127 0.000 0.514 59 A N 4.904 127.703 122.820 -0.035 0.000 2.070 59 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 59 A C 0.049 177.629 177.584 -0.006 0.000 1.159 59 A CA 1.017 53.050 52.037 -0.007 0.000 0.656 59 A CB 0.263 19.267 19.000 0.007 0.000 0.800 59 A HN 0.110 8.232 8.150 -0.047 0.000 0.453 60 G N -4.759 104.036 108.800 -0.010 0.000 2.167 60 G HA2 -0.275 3.778 3.960 0.004 0.000 0.194 60 G HA3 -0.275 3.686 3.960 0.002 0.000 0.194 60 G C 0.081 174.987 174.900 0.010 0.000 1.027 60 G CA -0.142 44.959 45.100 0.002 0.000 0.717 60 G HN -0.198 8.052 8.290 -0.021 0.027 0.501 61 G N -2.230 106.577 108.800 0.012 0.000 4.260 61 G HA2 -0.122 3.851 3.960 0.020 0.000 0.204 61 G HA3 -0.122 3.846 3.960 0.013 0.000 0.204 61 G C -0.807 174.106 174.900 0.022 0.000 0.952 61 G CA 0.198 45.309 45.100 0.017 0.000 0.815 61 G HN -0.258 8.036 8.290 0.006 0.000 0.465 62 L N 1.436 122.673 121.223 0.024 0.000 2.654 62 L HA -0.099 4.250 4.340 0.016 0.000 0.271 62 L C 0.377 177.283 176.870 0.061 0.000 1.169 62 L CA 0.211 55.072 54.840 0.035 0.000 0.947 62 L CB 0.460 42.540 42.059 0.036 0.000 1.232 62 L HN -0.536 7.703 8.230 0.015 0.000 0.486 63 K N 6.098 126.519 120.400 0.036 0.000 2.305 63 K HA -0.153 4.185 4.320 0.031 0.000 0.199 63 K C 2.072 178.688 176.600 0.025 0.000 1.047 63 K CA 2.288 58.592 56.287 0.028 0.000 0.976 63 K CB -0.129 32.379 32.500 0.013 0.000 0.765 63 K HN 0.505 8.768 8.250 0.022 0.000 0.474 64 S N -0.364 115.355 115.700 0.032 0.000 2.362 64 S HA -0.124 4.339 4.470 -0.011 0.000 0.221 64 S C 1.851 176.472 174.600 0.036 0.000 1.032 64 S CA 2.920 61.129 58.200 0.016 0.000 0.973 64 S CB -0.004 63.197 63.200 0.002 0.000 0.849 64 S HN -0.111 8.188 8.310 0.034 0.031 0.465 65 F N 1.708 121.607 119.950 -0.084 0.000 2.126 65 F HA -0.305 4.145 4.527 -0.128 0.000 0.299 65 F C 1.284 177.042 175.800 -0.069 0.000 1.096 65 F CA 3.393 61.337 58.000 -0.093 0.000 1.255 65 F CB -0.007 38.948 39.000 -0.074 0.000 0.997 65 F HN -0.062 8.370 8.300 0.221 0.000 0.479 66 T N -1.460 113.124 114.554 0.049 0.000 2.833 66 T HA -0.365 3.958 4.350 -0.044 0.000 0.269 66 T C 2.049 176.695 174.700 -0.089 0.000 1.054 66 T CA 4.250 66.334 62.100 -0.026 0.000 1.135 66 T CB -0.590 68.292 68.868 0.024 0.000 0.869 66 T HN -0.475 7.848 8.240 0.138 0.000 0.466 67 T N 3.593 118.098 114.554 -0.081 0.000 2.857 67 T HA -0.248 4.065 4.350 -0.062 0.000 0.266 67 T C 1.746 176.366 174.700 -0.134 0.000 1.048 67 T CA 3.484 65.535 62.100 -0.082 0.000 1.139 67 T CB -0.425 68.410 68.868 -0.055 0.000 0.874 67 T HN -0.579 7.491 8.240 -0.051 0.140 0.455 68 M N 1.031 120.501 119.600 -0.217 0.000 2.144 68 M HA -0.437 3.923 4.480 -0.201 0.000 0.260 68 M C 2.460 178.606 176.300 -0.256 0.000 1.067 68 M CA 3.644 58.777 55.300 -0.280 0.000 1.095 68 M CB -1.178 31.129 32.600 -0.488 0.000 1.365 68 M HN -0.163 7.900 8.290 -0.226 0.091 0.406 69 Q N -1.849 117.788 119.800 -0.272 0.000 2.187 69 Q HA -0.196 4.030 4.340 -0.189 0.000 0.199 69 Q C 2.517 178.450 176.000 -0.113 0.000 0.957 69 Q CA 2.925 58.613 55.803 -0.192 0.000 0.857 69 Q CB 0.161 28.789 28.738 -0.184 0.000 0.929 69 Q HN -0.421 7.650 8.270 -0.310 0.013 0.453 70 T N 2.817 117.313 114.554 -0.096 0.000 2.770 70 T HA -0.324 3.998 4.350 -0.047 0.000 0.263 70 T C 1.649 176.323 174.700 -0.045 0.000 1.039 70 T CA 4.419 66.485 62.100 -0.056 0.000 1.142 70 T CB 0.074 68.915 68.868 -0.043 0.000 0.868 70 T HN -0.600 7.458 8.240 -0.115 0.112 0.435 71 A N 1.563 124.353 122.820 -0.051 0.000 1.968 71 A HA -0.053 4.260 4.320 -0.012 0.000 0.217 71 A C 1.619 179.186 177.584 -0.029 0.000 1.169 71 A CA 2.672 54.692 52.037 -0.029 0.000 0.638 71 A CB -0.699 18.285 19.000 -0.026 0.000 0.812 71 A HN 0.811 8.800 8.150 -0.069 0.120 0.446 72 L N -1.088 120.099 121.223 -0.059 0.000 1.990 72 L HA -0.553 3.758 4.340 -0.048 0.000 0.213 72 L C 1.898 178.746 176.870 -0.036 0.000 1.072 72 L CA 3.642 58.447 54.840 -0.057 0.000 0.755 72 L CB -0.394 41.611 42.059 -0.090 0.000 0.889 72 L HN -0.287 7.877 8.230 -0.085 0.015 0.432 73 N N -2.332 116.347 118.700 -0.035 0.000 2.149 73 N HA -0.282 4.445 4.740 -0.022 0.000 0.188 73 N C 2.133 177.644 175.510 0.002 0.000 1.019 73 N CA 3.007 56.045 53.050 -0.019 0.000 0.857 73 N CB -0.186 38.289 38.487 -0.021 0.000 0.997 73 N HN -0.636 7.716 8.380 -0.047 0.000 0.426 74 S N 0.551 116.255 115.700 0.007 0.000 2.357 74 S HA -0.218 4.270 4.470 0.030 0.000 0.221 74 S C 1.814 176.449 174.600 0.059 0.000 1.031 74 S CA 3.041 61.258 58.200 0.029 0.000 0.982 74 S CB 0.066 63.279 63.200 0.022 0.000 0.853 74 S HN -0.759 7.443 8.310 -0.005 0.104 0.458 75 L N 2.218 123.473 121.223 0.054 0.000 1.951 75 L HA -0.457 3.964 4.340 0.135 0.000 0.222 75 L C 2.238 179.176 176.870 0.114 0.000 1.078 75 L CA 3.573 58.470 54.840 0.094 0.000 0.778 75 L CB -0.509 41.582 42.059 0.052 0.000 0.893 75 L HN 0.675 8.801 8.230 0.028 0.121 0.436 76 A N -3.401 119.445 122.820 0.045 0.000 2.148 76 A HA -0.351 3.968 4.320 -0.003 0.000 0.222 76 A C 2.181 179.836 177.584 0.118 0.000 1.161 76 A CA 2.713 54.771 52.037 0.035 0.000 0.662 76 A CB -1.119 17.859 19.000 -0.035 0.000 0.799 76 A HN -0.298 7.859 8.150 0.012 0.000 0.466 77 G N -1.787 107.070 108.800 0.094 0.000 2.408 77 G HA2 -0.224 3.769 3.960 0.056 0.000 0.217 77 G HA3 -0.224 3.831 3.960 0.074 -0.051 0.217 77 G C 0.448 175.409 174.900 0.101 0.000 1.150 77 G CA 1.310 46.458 45.100 0.081 0.000 0.776 77 G HN -0.182 7.942 8.290 0.082 0.216 0.542 78 Y N 1.658 121.980 120.300 0.036 0.000 2.263 78 Y HA -0.291 4.256 4.550 -0.005 0.000 0.292 78 Y C 0.687 176.587 175.900 0.000 0.000 1.130 78 Y CA 0.732 58.844 58.100 0.019 0.000 1.179 78 Y CB 0.773 39.254 38.460 0.036 0.000 0.998 78 Y HN -0.138 8.184 8.280 0.254 0.110 0.532 79 Y N -2.456 117.485 120.300 -0.597 0.000 2.639 79 Y HA -0.140 3.760 4.550 -1.083 0.000 0.297 79 Y C -0.058 175.422 175.900 -0.700 0.000 1.151 79 Y CA 0.289 57.933 58.100 -0.760 0.000 1.335 79 Y CB -0.354 37.838 38.460 -0.446 0.000 0.994 79 Y HN -0.783 7.501 8.280 0.008 0.000 0.548 80 T N 6.536 120.718 114.554 -0.620 0.000 2.831 80 T HA -0.170 3.762 4.350 -0.698 0.000 0.291 80 T C 0.185 174.475 174.700 -0.683 0.000 0.981 80 T CA 2.587 64.326 62.100 -0.601 0.000 1.174 80 T CB -0.077 68.659 68.868 -0.219 0.000 0.929 80 T HN -0.837 7.035 8.240 -0.276 0.203 0.532 81 S N 3.077 118.307 115.700 -0.784 0.000 3.179 81 S HA -0.355 3.903 4.470 -0.354 0.000 0.318 81 S C -1.067 173.367 174.600 -0.277 0.000 1.261 81 S CA 1.956 59.896 58.200 -0.434 0.000 1.003 81 S CB -0.516 62.575 63.200 -0.182 0.000 1.094 81 S HN 0.627 8.410 8.310 -0.878 0.000 0.661 82 Y N -5.247 114.775 120.300 -0.463 0.000 3.125 82 Y HA -0.428 3.808 4.550 -0.523 0.000 0.200 82 Y C -0.191 175.612 175.900 -0.162 0.000 1.373 82 Y CA 0.432 58.317 58.100 -0.358 0.000 1.180 82 Y CB -3.371 34.946 38.460 -0.239 0.000 1.381 82 Y HN -0.404 6.851 8.280 -1.325 0.230 0.501 83 G N -1.791 106.979 108.800 -0.051 0.000 2.469 83 G HA2 -0.133 3.859 3.960 0.055 0.000 0.293 83 G HA3 -0.133 3.866 3.960 0.066 0.000 0.293 83 G C -0.339 174.694 174.900 0.222 0.000 0.982 83 G CA -0.018 45.128 45.100 0.077 0.000 1.401 83 G HN -0.204 7.964 8.290 -0.205 0.000 0.453 84 A N 8.031 130.954 122.820 0.172 0.000 2.604 84 A HA -0.008 4.476 4.320 0.272 0.000 0.248 84 A C -0.869 176.775 177.584 0.100 0.000 1.466 84 A CA -0.408 51.733 52.037 0.174 0.000 1.222 84 A CB -1.067 18.003 19.000 0.117 0.000 0.945 84 A HN 0.056 8.277 8.150 0.119 0.000 0.600 85 R N 0.497 121.055 120.500 0.097 0.000 2.758 85 R HA 0.375 4.733 4.340 0.030 0.000 0.265 85 R C -2.500 173.807 176.300 0.011 0.000 1.016 85 R CA -3.254 52.872 56.100 0.043 0.000 1.040 85 R CB -1.279 29.045 30.300 0.040 0.000 1.152 85 R HN -0.555 7.671 8.270 0.145 0.131 0.503 86 P HA -0.096 4.293 4.420 -0.051 0.000 0.261 86 P C -1.120 176.150 177.300 -0.050 0.000 1.165 86 P CA 0.315 63.393 63.100 -0.036 0.000 0.759 86 P CB 0.309 31.994 31.700 -0.025 0.000 0.772 87 I N 2.892 123.405 120.570 -0.095 0.000 2.907 87 I HA -0.292 3.793 4.170 -0.142 0.000 0.285 87 I C -1.245 174.839 176.117 -0.055 0.000 1.189 87 I CA -0.794 60.438 61.300 -0.113 0.000 1.376 87 I CB -0.559 37.353 38.000 -0.147 0.000 1.420 87 I HN 0.031 8.177 8.210 -0.108 0.000 0.544 88 P HA -0.068 4.348 4.420 -0.006 0.000 0.271 88 P C 0.536 177.829 177.300 -0.013 0.000 1.228 88 P CA -0.302 62.794 63.100 -0.006 0.000 0.797 88 P CB 0.775 32.484 31.700 0.016 0.000 0.914 89 E N 1.791 121.987 120.200 -0.008 0.000 2.031 89 E HA -0.357 3.984 4.350 -0.015 0.000 0.193 89 E C 2.183 178.780 176.600 -0.004 0.000 0.994 89 E CA 4.246 60.641 56.400 -0.009 0.000 0.800 89 E CB -0.635 29.061 29.700 -0.006 0.000 0.752 89 E HN 0.475 8.832 8.360 -0.005 0.000 0.447 90 K N -0.406 119.995 120.400 0.002 0.000 2.147 90 K HA -0.190 4.133 4.320 0.004 0.000 0.205 90 K C 2.461 179.067 176.600 0.011 0.000 1.049 90 K CA 2.755 59.045 56.287 0.007 0.000 0.936 90 K CB -0.541 31.965 32.500 0.010 0.000 0.722 90 K HN 0.224 8.476 8.250 0.004 0.000 0.446 91 L N -0.171 121.059 121.223 0.012 0.000 2.034 91 L HA -0.193 4.165 4.340 0.031 0.000 0.203 91 L C 1.768 178.633 176.870 -0.008 0.000 1.074 91 L CA 3.291 58.140 54.840 0.015 0.000 0.748 91 L CB -0.987 41.084 42.059 0.020 0.000 0.905 91 L HN -0.288 7.834 8.230 0.010 0.114 0.439 92 K N -0.469 119.914 120.400 -0.027 0.000 2.057 92 K HA -0.437 3.849 4.320 -0.057 0.000 0.207 92 K C 2.218 178.805 176.600 -0.022 0.000 1.049 92 K CA 3.929 60.191 56.287 -0.042 0.000 0.931 92 K CB -0.081 32.387 32.500 -0.054 0.000 0.714 92 K HN 0.675 8.788 8.250 -0.027 0.121 0.440 93 K N -1.180 119.213 120.400 -0.011 0.000 2.026 93 K HA -0.282 4.036 4.320 -0.003 0.000 0.208 93 K C 2.639 179.245 176.600 0.010 0.000 1.048 93 K CA 3.419 59.705 56.287 -0.001 0.000 0.929 93 K CB -0.136 32.363 32.500 -0.001 0.000 0.713 93 K HN 0.733 8.836 8.250 -0.012 0.139 0.439 94 R N -1.072 119.434 120.500 0.011 0.000 2.073 94 R HA -0.214 4.134 4.340 0.013 0.000 0.229 94 R C 2.804 179.122 176.300 0.031 0.000 1.120 94 R CA 2.598 58.707 56.100 0.015 0.000 0.967 94 R CB -0.233 30.073 30.300 0.011 0.000 0.862 94 R HN -0.317 7.835 8.270 0.007 0.122 0.436 95 L N -0.686 120.556 121.223 0.032 0.000 2.109 95 L HA -0.223 4.161 4.340 0.073 0.000 0.207 95 L C 2.569 179.500 176.870 0.102 0.000 1.086 95 L CA 3.156 58.031 54.840 0.058 0.000 0.760 95 L CB -0.386 41.688 42.059 0.026 0.000 0.910 95 L HN 0.817 8.932 8.230 0.017 0.126 0.437 96 Q N 0.414 120.244 119.800 0.050 0.000 2.049 96 Q HA -0.246 4.128 4.340 0.055 0.000 0.198 96 Q C 2.484 178.554 176.000 0.117 0.000 0.971 96 Q CA 3.442 59.279 55.803 0.058 0.000 0.833 96 Q CB 0.002 28.736 28.738 -0.007 0.000 0.896 96 Q HN 0.626 8.685 8.270 0.019 0.222 0.434 97 L N 0.038 121.302 121.223 0.068 0.000 2.046 97 L HA -0.312 4.062 4.340 0.058 0.000 0.208 97 L C 1.750 178.656 176.870 0.061 0.000 1.077 97 L CA 3.624 58.498 54.840 0.056 0.000 0.747 97 L CB -0.131 41.945 42.059 0.028 0.000 0.896 97 L HN 0.683 8.795 8.230 0.045 0.145 0.432 98 E N -0.537 119.702 120.200 0.065 0.000 2.046 98 E HA -0.344 4.011 4.350 0.009 0.000 0.190 98 E C 2.079 178.717 176.600 0.063 0.000 0.982 98 E CA 3.173 59.597 56.400 0.042 0.000 0.800 98 E CB 0.061 29.778 29.700 0.029 0.000 0.756 98 E HN 0.716 8.903 8.360 0.066 0.212 0.449 99 F N 1.115 121.052 119.950 -0.021 0.000 2.134 99 F HA -0.318 4.199 4.527 -0.018 0.000 0.299 99 F C 1.967 177.758 175.800 -0.015 0.000 1.097 99 F CA 3.583 61.573 58.000 -0.018 0.000 1.264 99 F CB 0.003 38.992 39.000 -0.017 0.000 1.001 99 F HN 0.908 9.204 8.300 0.252 0.156 0.479 100 T N 2.170 116.903 114.554 0.298 0.000 2.851 100 T HA -0.308 4.187 4.350 0.171 -0.043 0.262 100 T C 1.732 176.439 174.700 0.013 0.000 1.043 100 T CA 4.130 66.333 62.100 0.171 0.000 1.140 100 T CB -0.232 68.747 68.868 0.185 0.000 0.872 100 T HN 0.654 8.957 8.240 0.323 0.130 0.446 101 Q N 1.052 120.861 119.800 0.016 0.000 2.226 101 Q HA -0.255 4.079 4.340 -0.010 0.000 0.204 101 Q C 1.771 177.737 176.000 -0.057 0.000 0.975 101 Q CA 3.067 58.861 55.803 -0.015 0.000 0.866 101 Q CB -0.042 28.693 28.738 -0.006 0.000 0.915 101 Q HN 0.502 8.660 8.270 0.050 0.142 0.440 102 A N -1.134 121.626 122.820 -0.099 0.000 1.862 102 A HA -0.018 4.237 4.320 -0.108 0.000 0.211 102 A C 1.881 179.332 177.584 -0.222 0.000 1.220 102 A CA 1.972 53.920 52.037 -0.148 0.000 0.616 102 A CB -0.162 18.741 19.000 -0.162 0.000 0.878 102 A HN 0.533 8.397 8.150 -0.082 0.236 0.453 103 E N -1.656 118.307 120.200 -0.395 0.000 2.033 103 E HA -0.240 3.885 4.350 -0.375 0.000 0.189 103 E C 2.286 178.750 176.600 -0.227 0.000 0.979 103 E CA 2.988 59.108 56.400 -0.467 0.000 0.802 103 E CB 0.112 29.156 29.700 -1.093 0.000 0.763 103 E HN 0.580 8.505 8.360 -0.472 0.152 0.449 104 R N -0.567 119.848 120.500 -0.142 0.000 2.070 104 R HA -0.264 4.060 4.340 -0.027 0.000 0.233 104 R C 2.326 178.601 176.300 -0.042 0.000 1.137 104 R CA 3.021 59.096 56.100 -0.042 0.000 0.945 104 R CB -0.040 30.269 30.300 0.015 0.000 0.845 104 R HN 0.081 8.138 8.270 -0.155 0.121 0.430 105 S N -1.837 113.835 115.700 -0.046 0.000 2.343 105 S HA -0.216 4.242 4.470 -0.020 0.000 0.219 105 S C 2.721 177.296 174.600 -0.041 0.000 1.033 105 S CA 3.268 61.447 58.200 -0.034 0.000 1.014 105 S CB -0.035 63.146 63.200 -0.031 0.000 0.915 105 S HN -0.295 7.983 8.310 -0.053 0.000 0.435 106 I N 1.281 121.813 120.570 -0.063 0.000 2.423 106 I HA -0.311 3.833 4.170 -0.043 0.000 0.254 106 I C 1.457 177.545 176.117 -0.047 0.000 1.151 106 I CA 2.695 63.960 61.300 -0.058 0.000 1.421 106 I CB -0.916 37.037 38.000 -0.079 0.000 1.079 106 I HN -0.417 7.744 8.210 -0.082 0.000 0.431 107 E N -2.406 117.761 120.200 -0.055 0.000 2.338 107 E HA -0.166 4.161 4.350 -0.037 0.000 0.197 107 E C -0.459 176.129 176.600 -0.019 0.000 1.007 107 E CA 0.425 56.803 56.400 -0.038 0.000 0.849 107 E CB 0.374 30.051 29.700 -0.038 0.000 0.774 107 E HN -0.549 7.647 8.360 -0.070 0.122 0.506 108 R N -2.966 117.524 120.500 -0.016 0.000 2.994 108 R HA -0.298 4.039 4.340 -0.005 0.000 0.267 108 R C -0.356 175.943 176.300 -0.002 0.000 0.914 108 R CA 0.895 56.991 56.100 -0.006 0.000 0.668 108 R CB -2.854 27.445 30.300 -0.001 0.000 1.524 108 R HN 0.064 8.130 8.270 -0.023 0.190 0.478 109 G N -0.818 107.982 108.800 -0.001 0.000 2.775 109 G HA2 0.036 3.998 3.960 0.004 0.000 0.198 109 G HA3 0.036 3.998 3.960 0.005 0.000 0.198 109 G C -1.137 173.766 174.900 0.005 0.000 1.121 109 G CA 0.477 45.579 45.100 0.003 0.000 0.686 109 G HN 0.503 8.791 8.290 -0.003 0.000 0.782 110 V N 0.000 119.917 119.914 0.005 0.000 2.409 110 V HA 0.000 4.124 4.120 0.007 0.000 0.244 110 V CA 0.000 62.303 62.300 0.006 0.000 1.235 110 V CB 0.000 31.827 31.823 0.007 0.000 1.184 110 V HN 0.000 8.192 8.190 0.003 0.000 0.556