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 1kqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGMSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.373 4.320 0.088 0.000 0.000 1 K C 0.000 176.659 176.600 0.098 0.000 0.000 1 K CA 0.000 56.334 56.287 0.077 0.000 0.000 1 K CB 0.000 32.539 32.500 0.065 0.000 0.000 2 S N 1.514 117.261 115.700 0.079 0.000 2.611 2 S HA 0.124 4.643 4.470 0.082 0.000 0.252 2 S C -0.472 174.194 174.600 0.111 0.000 1.369 2 S CA -0.899 57.351 58.200 0.082 0.000 0.975 2 S CB 1.016 64.252 63.200 0.060 0.000 0.937 2 S HN -0.085 8.262 8.310 0.062 0.000 0.584 3 P HA -0.053 4.496 4.420 0.215 0.000 0.219 3 P C 1.093 178.461 177.300 0.114 0.000 1.154 3 P CA 1.823 65.022 63.100 0.164 0.000 0.826 3 P CB 0.224 32.025 31.700 0.168 0.000 0.795 4 E N -0.609 119.631 120.200 0.066 0.000 2.070 4 E HA -0.313 4.037 4.350 -0.001 0.000 0.197 4 E C 2.412 179.020 176.600 0.013 0.000 1.004 4 E CA 3.793 60.207 56.400 0.022 0.000 0.805 4 E CB -0.651 29.061 29.700 0.021 0.000 0.744 4 E HN 0.463 8.863 8.360 0.067 0.000 0.451 5 E N -1.933 118.291 120.200 0.040 0.000 2.204 5 E HA -0.220 4.146 4.350 0.026 0.000 0.194 5 E C 2.356 178.992 176.600 0.060 0.000 0.989 5 E CA 2.476 58.902 56.400 0.042 0.000 0.824 5 E CB -0.447 29.282 29.700 0.047 0.000 0.756 5 E HN 0.300 8.692 8.360 0.053 0.000 0.477 6 L N 0.049 121.332 121.223 0.100 0.000 2.046 6 L HA -0.348 4.103 4.340 0.185 0.000 0.208 6 L C 2.195 179.093 176.870 0.046 0.000 1.077 6 L CA 3.317 58.261 54.840 0.174 0.000 0.747 6 L CB -0.325 41.942 42.059 0.347 0.000 0.896 6 L HN -0.520 7.641 8.230 0.112 0.136 0.432 7 K N -0.663 119.657 120.400 -0.134 0.000 2.002 7 K HA -0.290 3.546 4.320 -0.807 0.000 0.209 7 K C 2.354 178.899 176.600 -0.093 0.000 1.048 7 K CA 3.359 59.407 56.287 -0.398 0.000 0.930 7 K CB -0.551 31.661 32.500 -0.480 0.000 0.714 7 K HN 0.148 8.264 8.250 -0.081 0.086 0.438 8 G N -1.392 107.386 108.800 -0.036 0.000 2.480 8 G HA2 -0.295 3.669 3.960 0.006 0.000 0.216 8 G HA3 -0.295 3.670 3.960 0.009 0.000 0.216 8 G C 1.699 176.636 174.900 0.061 0.000 1.200 8 G CA 2.068 47.175 45.100 0.013 0.000 0.782 8 G HN -0.489 7.775 8.290 -0.044 0.000 0.554 9 I N 2.753 123.371 120.570 0.081 0.000 2.151 9 I HA -0.578 3.678 4.170 0.144 0.000 0.243 9 I C 1.405 177.625 176.117 0.172 0.000 1.080 9 I CA 3.522 64.904 61.300 0.137 0.000 1.339 9 I CB 0.032 38.102 38.000 0.117 0.000 1.039 9 I HN 0.238 8.378 8.210 0.065 0.109 0.409 10 F N 0.132 120.028 119.950 -0.089 0.000 2.065 10 F HA -0.594 3.789 4.527 -0.239 0.000 0.298 10 F C 1.626 177.379 175.800 -0.078 0.000 1.112 10 F CA 3.943 61.821 58.000 -0.203 0.000 1.212 10 F CB -0.060 38.694 39.000 -0.410 0.000 0.975 10 F HN 0.303 8.585 8.300 0.171 0.121 0.476 11 E N 0.220 120.436 120.200 0.026 0.000 2.110 11 E HA -0.456 3.660 4.350 -0.390 0.000 0.193 11 E C 2.444 178.971 176.600 -0.122 0.000 0.988 11 E CA 3.304 59.641 56.400 -0.107 0.000 0.804 11 E CB -0.330 29.418 29.700 0.080 0.000 0.745 11 E HN 0.111 8.661 8.360 0.317 0.000 0.458 12 K N -2.554 117.829 120.400 -0.029 0.000 2.211 12 K HA -0.320 3.956 4.320 -0.073 0.000 0.204 12 K C 1.223 177.749 176.600 -0.123 0.000 1.047 12 K CA 2.822 59.080 56.287 -0.049 0.000 0.935 12 K CB 0.093 32.592 32.500 -0.002 0.000 0.728 12 K HN 0.106 8.172 8.250 0.031 0.202 0.452 13 Y N -3.867 116.311 120.300 -0.204 0.000 2.441 13 Y HA -0.160 4.309 4.550 -0.135 0.000 0.288 13 Y C 0.997 176.739 175.900 -0.263 0.000 1.118 13 Y CA 2.607 60.587 58.100 -0.200 0.000 1.215 13 Y CB 1.247 39.592 38.460 -0.192 0.000 1.118 13 Y HN -0.653 7.523 8.280 0.084 0.155 0.547 14 A N -1.607 121.039 122.820 -0.291 0.000 2.015 14 A HA -0.120 4.386 4.320 -0.267 -0.346 0.219 14 A C 1.866 179.334 177.584 -0.194 0.000 1.163 14 A CA 2.059 53.877 52.037 -0.364 0.000 0.646 14 A CB -0.633 17.894 19.000 -0.789 0.000 0.806 14 A HN 0.607 8.301 8.150 -0.446 0.188 0.448 15 A N -3.809 118.912 122.820 -0.165 0.000 2.072 15 A HA -0.075 4.192 4.320 -0.088 0.000 0.216 15 A C 0.456 177.981 177.584 -0.099 0.000 1.156 15 A CA 0.990 52.963 52.037 -0.107 0.000 0.701 15 A CB -0.213 18.733 19.000 -0.090 0.000 0.816 15 A HN 0.219 8.135 8.150 -0.181 0.125 0.458 16 K N -1.941 118.385 120.400 -0.123 0.000 1.977 16 K HA -0.273 3.972 4.320 -0.126 0.000 0.218 16 K C 0.654 177.206 176.600 -0.081 0.000 1.051 16 K CA 2.322 58.536 56.287 -0.122 0.000 0.953 16 K CB 0.218 32.615 32.500 -0.171 0.000 0.727 16 K HN -0.558 7.433 8.250 -0.141 0.175 0.445 17 E N -1.342 118.819 120.200 -0.064 0.000 2.176 17 E HA 0.092 4.417 4.350 -0.042 0.000 0.267 17 E C -0.320 176.260 176.600 -0.033 0.000 0.893 17 E CA -0.775 55.599 56.400 -0.042 0.000 0.761 17 E CB 1.961 31.643 29.700 -0.030 0.000 1.133 17 E HN -0.037 8.674 8.360 -0.065 -0.390 0.409 18 G N 3.608 112.393 108.800 -0.024 0.000 2.806 18 G HA2 -0.450 3.505 3.960 -0.008 0.000 0.236 18 G HA3 -0.450 3.508 3.960 -0.002 0.000 0.236 18 G C -2.037 172.851 174.900 -0.020 0.000 1.387 18 G CA -0.648 44.445 45.100 -0.013 0.000 0.884 18 G HN 0.257 8.533 8.290 -0.024 0.000 0.560 19 D N 0.197 120.594 120.400 -0.006 0.000 2.488 19 D HA -0.000 4.634 4.640 -0.010 0.000 0.238 19 D C 0.191 176.480 176.300 -0.018 0.000 1.138 19 D CA -0.680 53.318 54.000 -0.004 0.000 0.873 19 D CB 0.673 41.482 40.800 0.015 0.000 1.183 19 D HN -0.010 8.363 8.370 0.005 0.000 0.458 20 P HA 0.050 4.459 4.420 -0.146 -0.077 0.245 20 P C -0.671 176.637 177.300 0.013 0.000 1.212 20 P CA 0.738 63.793 63.100 -0.075 0.000 0.774 20 P CB 0.111 31.769 31.700 -0.071 0.000 0.999 21 N N -2.489 116.247 118.700 0.061 0.000 2.398 21 N HA -0.017 4.835 4.740 0.187 0.000 0.188 21 N C -1.102 174.497 175.510 0.149 0.000 1.122 21 N CA 0.865 53.990 53.050 0.126 0.000 0.866 21 N CB 1.238 39.775 38.487 0.084 0.000 0.970 21 N HN -0.356 8.194 8.380 0.036 -0.148 0.462 22 Q N -3.270 116.591 119.800 0.103 0.000 2.263 22 Q HA 0.220 4.659 4.340 0.166 0.000 0.262 22 Q C -2.290 173.756 176.000 0.077 0.000 0.984 22 Q CA -1.563 54.308 55.803 0.114 0.000 0.813 22 Q CB 2.501 31.291 28.738 0.088 0.000 1.299 22 Q HN -0.491 7.646 8.270 0.050 0.163 0.428 23 L N 3.232 124.530 121.223 0.125 0.000 2.456 23 L HA 0.350 4.869 4.340 -0.007 -0.183 0.257 23 L C 0.138 177.102 176.870 0.157 0.000 1.162 23 L CA -0.427 54.471 54.840 0.095 0.000 0.808 23 L CB 1.387 43.544 42.059 0.163 0.000 1.136 23 L HN 0.291 8.764 8.230 0.195 -0.127 0.466 24 S N -3.095 112.695 115.700 0.151 0.000 2.661 24 S HA 0.352 5.030 4.470 0.346 0.000 0.285 24 S C 0.180 174.862 174.600 0.138 0.000 1.138 24 S CA -1.441 56.876 58.200 0.195 0.000 0.855 24 S CB 3.248 66.499 63.200 0.086 0.000 1.136 24 S HN -0.148 8.223 8.310 0.100 0.000 0.484 25 K N 3.938 124.276 120.400 -0.103 0.000 1.991 25 K HA -0.462 3.771 4.320 -0.145 0.000 0.212 25 K C 1.513 178.010 176.600 -0.172 0.000 1.049 25 K CA 5.096 61.117 56.287 -0.443 0.000 0.932 25 K CB -0.107 31.533 32.500 -1.433 0.000 0.717 25 K HN 0.705 8.841 8.250 -0.190 0.000 0.441 26 E N -1.909 118.195 120.200 -0.161 0.000 2.085 26 E HA -0.334 3.972 4.350 -0.075 0.000 0.194 26 E C 2.690 179.290 176.600 -0.000 0.000 0.994 26 E CA 3.616 59.972 56.400 -0.072 0.000 0.801 26 E CB -1.539 28.121 29.700 -0.066 0.000 0.743 26 E HN 0.416 8.653 8.360 -0.206 0.000 0.453 27 E N -0.351 119.859 120.200 0.016 0.000 2.038 27 E HA -0.359 4.033 4.350 0.070 0.000 0.195 27 E C 2.334 178.999 176.600 0.108 0.000 1.000 27 E CA 3.012 59.450 56.400 0.063 0.000 0.803 27 E CB -0.207 29.513 29.700 0.034 0.000 0.750 27 E HN -0.144 8.151 8.360 -0.000 0.064 0.448 28 L N -0.592 120.689 121.223 0.097 0.000 2.042 28 L HA -0.314 4.091 4.340 0.108 0.000 0.210 28 L C 1.471 178.397 176.870 0.094 0.000 1.076 28 L CA 2.240 57.154 54.840 0.123 0.000 0.749 28 L CB -0.539 41.638 42.059 0.197 0.000 0.893 28 L HN 0.611 8.772 8.230 0.096 0.127 0.432 29 K N -0.303 120.140 120.400 0.070 0.000 2.032 29 K HA -0.427 3.927 4.320 0.057 0.000 0.218 29 K C 2.441 179.089 176.600 0.079 0.000 1.054 29 K CA 3.637 59.957 56.287 0.056 0.000 0.941 29 K CB -0.320 32.191 32.500 0.018 0.000 0.720 29 K HN 0.161 8.257 8.250 0.047 0.182 0.449 30 L N -2.320 118.977 121.223 0.124 0.000 1.971 30 L HA -0.427 4.012 4.340 0.165 0.000 0.215 30 L C 2.072 179.060 176.870 0.197 0.000 1.072 30 L CA 2.818 57.794 54.840 0.228 0.000 0.758 30 L CB -0.494 41.757 42.059 0.320 0.000 0.889 30 L HN -0.588 7.713 8.230 0.119 0.000 0.433 31 L N -1.136 120.047 121.223 -0.067 0.000 1.963 31 L HA -0.488 2.927 4.340 -1.541 0.000 0.220 31 L C 2.223 178.976 176.870 -0.195 0.000 1.076 31 L CA 3.634 58.066 54.840 -0.679 0.000 0.772 31 L CB 0.080 41.748 42.059 -0.652 0.000 0.892 31 L HN -0.634 7.638 8.230 0.070 0.000 0.435 32 L N -5.395 115.825 121.223 -0.007 0.000 2.270 32 L HA -0.508 3.915 4.340 0.138 0.000 0.217 32 L C 1.999 178.906 176.870 0.061 0.000 1.107 32 L CA 2.756 57.645 54.840 0.082 0.000 0.772 32 L CB -1.033 41.090 42.059 0.107 0.000 0.902 32 L HN 0.615 8.748 8.230 0.029 0.115 0.439 33 Q N -2.320 117.505 119.800 0.042 0.000 1.965 33 Q HA -0.290 4.083 4.340 0.056 0.000 0.200 33 Q C 1.669 177.691 176.000 0.036 0.000 0.981 33 Q CA 2.668 58.503 55.803 0.054 0.000 0.834 33 Q CB 0.112 28.896 28.738 0.077 0.000 0.900 33 Q HN -0.142 8.029 8.270 0.038 0.122 0.426 34 T N -1.858 112.711 114.554 0.026 0.000 2.866 34 T HA -0.098 4.258 4.350 0.010 0.000 0.250 34 T C 1.494 176.122 174.700 -0.119 0.000 1.033 34 T CA 2.425 64.526 62.100 0.002 0.000 1.145 34 T CB 0.571 69.499 68.868 0.098 0.000 0.866 34 T HN -0.278 7.989 8.240 0.044 0.000 0.434 35 E N 1.888 121.961 120.200 -0.211 0.000 2.035 35 E HA -0.280 3.792 4.350 -0.463 0.000 0.204 35 E C -0.152 176.017 176.600 -0.718 0.000 1.025 35 E CA 2.880 59.021 56.400 -0.431 0.000 0.835 35 E CB 0.432 29.972 29.700 -0.267 0.000 0.764 35 E HN 0.217 8.349 8.360 -0.222 0.096 0.457 36 F N -5.962 113.990 119.950 0.004 0.000 3.228 36 F HA 0.342 4.873 4.527 0.007 0.000 0.385 36 F C -1.691 174.111 175.800 0.003 0.000 1.247 36 F CA -3.048 54.953 58.000 0.002 0.000 1.211 36 F CB 1.601 40.593 39.000 -0.013 0.000 1.719 36 F HN -0.698 7.515 8.300 0.035 0.109 0.630 37 P HA 0.135 4.731 4.420 0.088 -0.123 0.225 37 P C 1.321 178.676 177.300 0.092 0.000 1.156 37 P CA 1.035 64.192 63.100 0.096 0.000 0.787 37 P CB 0.669 32.407 31.700 0.063 0.000 0.802 38 S N -0.817 114.952 115.700 0.115 0.000 2.402 38 S HA -0.214 4.290 4.470 0.056 0.000 0.229 38 S C 1.316 175.944 174.600 0.047 0.000 1.021 38 S CA 2.822 61.067 58.200 0.075 0.000 0.974 38 S CB -0.385 62.861 63.200 0.078 0.000 0.800 38 S HN 0.055 8.437 8.310 0.164 0.026 0.484 39 L N -0.510 120.749 121.223 0.060 0.000 2.275 39 L HA -0.222 4.106 4.340 -0.019 0.000 0.215 39 L C 0.843 177.730 176.870 0.028 0.000 1.119 39 L CA 1.799 56.648 54.840 0.015 0.000 0.790 39 L CB 0.019 42.076 42.059 -0.003 0.000 0.919 39 L HN -0.715 7.475 8.230 0.121 0.113 0.443 40 L N -4.664 116.588 121.223 0.048 0.000 2.217 40 L HA -0.242 4.122 4.340 0.040 0.000 0.211 40 L C 1.313 178.200 176.870 0.029 0.000 1.107 40 L CA 1.661 56.526 54.840 0.041 0.000 0.783 40 L CB -0.261 41.827 42.059 0.048 0.000 0.919 40 L HN -0.589 7.508 8.230 0.066 0.173 0.442 41 K N -2.837 117.579 120.400 0.026 0.000 2.155 41 K HA -0.177 4.154 4.320 0.019 0.000 0.203 41 K C 1.401 178.007 176.600 0.011 0.000 1.052 41 K CA 0.958 57.256 56.287 0.018 0.000 0.948 41 K CB 0.088 32.599 32.500 0.019 0.000 0.728 41 K HN -0.689 7.435 8.250 0.032 0.145 0.448 42 G N -0.875 107.928 108.800 0.006 0.000 2.902 42 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.240 42 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.240 42 G C -0.107 174.794 174.900 0.002 0.000 1.244 42 G CA 0.054 45.152 45.100 -0.003 0.000 0.862 42 G HN -0.715 7.483 8.290 0.007 0.096 0.603 43 M N -2.288 117.311 119.600 -0.002 0.000 2.686 43 M HA -0.191 4.291 4.480 0.004 0.000 0.246 43 M C 0.542 176.845 176.300 0.005 0.000 1.096 43 M CA 1.396 56.697 55.300 0.001 0.000 1.076 43 M CB 0.082 32.680 32.600 -0.002 0.000 1.504 43 M HN 0.031 8.317 8.290 -0.007 0.000 0.524 44 S N 1.023 116.726 115.700 0.005 0.000 2.473 44 S HA 0.123 4.729 4.470 0.013 -0.129 0.312 44 S C -0.446 174.168 174.600 0.024 0.000 1.087 44 S CA -0.786 57.422 58.200 0.012 0.000 1.077 44 S CB -0.023 63.180 63.200 0.005 0.000 1.065 44 S HN -0.306 7.929 8.310 0.001 0.075 0.510 45 T N 1.649 116.220 114.554 0.028 0.000 2.680 45 T HA -0.066 4.302 4.350 0.029 0.000 0.314 45 T C 1.146 175.876 174.700 0.051 0.000 1.045 45 T CA -1.185 60.935 62.100 0.034 0.000 1.025 45 T CB 1.528 70.414 68.868 0.030 0.000 1.000 45 T HN -0.585 7.670 8.240 0.025 0.000 0.535 46 L N 0.733 121.985 121.223 0.048 0.000 1.956 46 L HA -0.460 3.923 4.340 0.071 0.000 0.216 46 L C 1.866 178.803 176.870 0.110 0.000 1.073 46 L CA 5.057 59.934 54.840 0.061 0.000 0.762 46 L CB -0.287 41.784 42.059 0.020 0.000 0.889 46 L HN 0.460 8.710 8.230 0.035 0.000 0.433 47 D N -2.885 117.572 120.400 0.095 0.000 2.154 47 D HA -0.427 4.348 4.640 0.225 0.000 0.190 47 D C 2.718 179.122 176.300 0.173 0.000 1.003 47 D CA 4.172 58.268 54.000 0.159 0.000 0.849 47 D CB -0.547 40.316 40.800 0.105 0.000 0.942 47 D HN 0.170 8.574 8.370 0.057 0.000 0.446 48 E N -0.086 120.176 120.200 0.102 0.000 2.070 48 E HA -0.365 4.023 4.350 0.063 0.000 0.197 48 E C 2.684 179.332 176.600 0.080 0.000 1.004 48 E CA 3.169 59.612 56.400 0.072 0.000 0.805 48 E CB -0.038 29.688 29.700 0.044 0.000 0.744 48 E HN -0.792 7.616 8.360 0.079 0.000 0.451 49 L N -0.076 121.207 121.223 0.099 0.000 2.046 49 L HA -0.319 4.057 4.340 0.060 0.000 0.208 49 L C 2.018 178.984 176.870 0.161 0.000 1.077 49 L CA 3.719 58.620 54.840 0.102 0.000 0.747 49 L CB -0.067 42.050 42.059 0.098 0.000 0.896 49 L HN 0.525 8.621 8.230 0.097 0.193 0.432 50 F N 0.482 120.452 119.950 0.033 0.000 2.069 50 F HA -0.492 4.067 4.527 0.054 0.000 0.298 50 F C 1.943 177.764 175.800 0.034 0.000 1.113 50 F CA 3.509 61.534 58.000 0.041 0.000 1.214 50 F CB -0.183 38.839 39.000 0.036 0.000 0.978 50 F HN 0.886 9.181 8.300 0.323 0.199 0.474 51 E N -1.651 118.541 120.200 -0.014 0.000 2.106 51 E HA -0.411 3.756 4.350 -0.305 0.000 0.192 51 E C 1.564 178.111 176.600 -0.087 0.000 0.984 51 E CA 2.965 59.289 56.400 -0.127 0.000 0.806 51 E CB 0.082 29.770 29.700 -0.019 0.000 0.750 51 E HN 0.443 8.785 8.360 0.163 0.116 0.458 52 E N -0.851 119.335 120.200 -0.024 0.000 2.017 52 E HA -0.263 4.070 4.350 -0.029 0.000 0.193 52 E C 2.249 178.829 176.600 -0.034 0.000 0.997 52 E CA 2.532 58.919 56.400 -0.022 0.000 0.804 52 E CB 0.031 29.729 29.700 -0.003 0.000 0.757 52 E HN -0.068 8.170 8.360 0.018 0.132 0.448 53 L N -2.611 118.603 121.223 -0.015 0.000 1.989 53 L HA -0.323 4.012 4.340 -0.009 0.000 0.211 53 L C 0.665 177.513 176.870 -0.037 0.000 1.071 53 L CA 2.817 57.655 54.840 -0.003 0.000 0.749 53 L CB 0.485 42.582 42.059 0.063 0.000 0.890 53 L HN 0.336 8.444 8.230 0.014 0.131 0.431 54 D N -2.036 118.299 120.400 -0.108 0.000 2.348 54 D HA -0.087 4.746 4.640 -0.090 -0.247 0.259 54 D C -0.022 176.208 176.300 -0.116 0.000 1.296 54 D CA 0.696 54.605 54.000 -0.152 0.000 0.931 54 D CB -0.254 40.338 40.800 -0.347 0.000 1.067 54 D HN -0.397 7.774 8.370 -0.154 0.106 0.503 55 K N 2.617 122.975 120.400 -0.069 0.000 2.402 55 K HA 0.164 4.447 4.320 -0.062 0.000 0.204 55 K C 0.416 176.990 176.600 -0.043 0.000 1.056 55 K CA -0.329 55.925 56.287 -0.054 0.000 1.069 55 K CB 0.412 32.887 32.500 -0.042 0.000 0.888 55 K HN -0.284 7.936 8.250 -0.051 0.000 0.546 56 N N 0.625 119.300 118.700 -0.041 0.000 2.314 56 N HA 0.041 4.768 4.740 -0.022 0.000 0.200 56 N C -0.405 175.087 175.510 -0.030 0.000 1.135 56 N CA -0.170 52.865 53.050 -0.026 0.000 0.835 56 N CB -0.374 38.105 38.487 -0.012 0.000 0.989 56 N HN -0.694 7.781 8.380 -0.047 -0.124 0.478 57 G N -0.971 107.800 108.800 -0.048 0.000 2.357 57 G HA2 -0.288 3.632 3.960 -0.068 0.000 0.282 57 G HA3 -0.288 3.651 3.960 -0.036 0.000 0.282 57 G C -0.807 174.073 174.900 -0.033 0.000 0.910 57 G CA 1.271 46.342 45.100 -0.048 0.000 1.267 57 G HN 0.020 8.188 8.290 -0.061 0.085 0.476 58 D N -1.150 119.226 120.400 -0.040 0.000 2.954 58 D HA 0.052 4.689 4.640 -0.006 0.000 0.266 58 D C 0.628 176.922 176.300 -0.011 0.000 1.277 58 D CA 0.066 54.058 54.000 -0.014 0.000 1.130 58 D CB 1.310 42.111 40.800 0.001 0.000 1.440 58 D HN -0.554 7.985 8.370 -0.067 -0.209 0.427 59 G N -1.076 107.703 108.800 -0.035 0.000 2.370 59 G HA2 -0.224 3.763 3.960 -0.111 0.000 0.174 59 G HA3 -0.224 3.768 3.960 0.054 0.000 0.174 59 G C -2.240 172.697 174.900 0.061 0.000 1.002 59 G CA -0.142 44.953 45.100 -0.008 0.000 0.730 59 G HN -0.395 8.076 8.290 -0.058 -0.216 0.497 60 E N -0.204 120.025 120.200 0.048 0.000 2.171 60 E HA 0.731 5.422 4.350 0.140 -0.257 0.271 60 E C -1.436 175.225 176.600 0.102 0.000 0.916 60 E CA -2.754 53.705 56.400 0.099 0.000 0.774 60 E CB 2.272 32.029 29.700 0.095 0.000 1.128 60 E HN -0.951 7.614 8.360 0.022 -0.192 0.403 61 V N 5.295 125.308 119.914 0.165 0.000 2.838 61 V HA 0.083 4.675 4.120 0.135 -0.391 0.356 61 V C -0.414 175.854 176.094 0.290 0.000 1.302 61 V CA -1.780 60.639 62.300 0.199 0.000 1.495 61 V CB -1.434 30.535 31.823 0.244 0.000 1.505 61 V HN -0.096 8.132 8.190 0.195 0.078 0.574 62 S N 2.288 118.138 115.700 0.250 0.000 2.555 62 S HA -0.249 4.500 4.470 0.465 0.000 0.264 62 S C 0.773 175.553 174.600 0.300 0.000 1.378 62 S CA 0.713 59.105 58.200 0.319 0.000 0.996 62 S CB 0.474 63.794 63.200 0.200 0.000 0.869 62 S HN -0.687 7.730 8.310 0.179 0.001 0.546 63 F N 2.228 122.112 119.950 -0.110 0.000 2.184 63 F HA -0.479 3.787 4.527 -0.434 0.000 0.301 63 F C 1.337 177.118 175.800 -0.031 0.000 1.076 63 F CA 4.119 61.886 58.000 -0.389 0.000 1.295 63 F CB 0.135 38.676 39.000 -0.764 0.000 1.026 63 F HN 0.668 9.051 8.300 0.138 0.000 0.494 64 E N -2.412 117.773 120.200 -0.026 0.000 2.049 64 E HA -0.483 3.755 4.350 -0.187 0.000 0.198 64 E C 2.474 179.025 176.600 -0.081 0.000 1.007 64 E CA 3.196 59.543 56.400 -0.089 0.000 0.809 64 E CB -1.122 28.573 29.700 -0.008 0.000 0.749 64 E HN 0.264 8.656 8.360 0.079 0.016 0.450 65 E N -0.150 120.062 120.200 0.020 0.000 2.204 65 E HA -0.237 4.105 4.350 -0.014 0.000 0.194 65 E C 2.228 178.861 176.600 0.054 0.000 0.989 65 E CA 2.278 58.698 56.400 0.033 0.000 0.824 65 E CB -0.384 29.359 29.700 0.072 0.000 0.756 65 E HN -0.530 7.872 8.360 0.070 0.000 0.477 66 F N 2.280 122.181 119.950 -0.082 0.000 2.161 66 F HA -0.366 4.177 4.527 0.026 0.000 0.300 66 F C 1.028 176.719 175.800 -0.182 0.000 1.089 66 F CA 3.356 61.315 58.000 -0.068 0.000 1.282 66 F CB 0.113 39.107 39.000 -0.010 0.000 1.010 66 F HN -0.359 7.952 8.300 0.236 0.131 0.485 67 Q N -3.491 116.165 119.800 -0.241 0.000 2.439 67 Q HA -0.355 3.796 4.340 -0.314 0.000 0.211 67 Q C 1.355 177.228 176.000 -0.213 0.000 0.978 67 Q CA 2.615 58.242 55.803 -0.294 0.000 0.897 67 Q CB -0.373 28.170 28.738 -0.325 0.000 0.956 67 Q HN -0.290 7.713 8.270 -0.273 0.103 0.483 68 V N -2.202 117.607 119.914 -0.174 0.000 2.488 68 V HA -0.245 3.799 4.120 -0.126 0.000 0.246 68 V C 2.015 178.006 176.094 -0.171 0.000 1.046 68 V CA 3.098 65.315 62.300 -0.138 0.000 1.053 68 V CB 0.013 31.782 31.823 -0.091 0.000 0.679 68 V HN -0.039 7.861 8.190 -0.145 0.203 0.458 69 L N 0.712 121.793 121.223 -0.238 0.000 2.179 69 L HA -0.215 4.004 4.340 -0.202 0.000 0.208 69 L C 1.126 177.798 176.870 -0.330 0.000 1.096 69 L CA 2.146 56.818 54.840 -0.280 0.000 0.779 69 L CB -0.332 41.529 42.059 -0.331 0.000 0.922 69 L HN -0.368 7.600 8.230 -0.264 0.104 0.443 70 V N -1.489 118.209 119.914 -0.359 0.000 2.660 70 V HA -0.620 3.307 4.120 -0.321 0.000 0.257 70 V C 0.963 176.925 176.094 -0.219 0.000 1.088 70 V CA 4.014 66.143 62.300 -0.285 0.000 1.106 70 V CB -0.478 31.217 31.823 -0.212 0.000 0.686 70 V HN -0.239 7.620 8.190 -0.387 0.099 0.481 71 K N -1.404 118.880 120.400 -0.193 0.000 2.025 71 K HA -0.246 3.996 4.320 -0.129 0.000 0.207 71 K C 1.882 178.385 176.600 -0.163 0.000 1.049 71 K CA 3.256 59.453 56.287 -0.149 0.000 0.933 71 K CB -0.095 32.333 32.500 -0.120 0.000 0.714 71 K HN -0.662 7.312 8.250 -0.199 0.157 0.438 72 K N -1.169 119.119 120.400 -0.187 0.000 2.148 72 K HA -0.209 4.022 4.320 -0.148 0.000 0.204 72 K C 2.154 178.594 176.600 -0.267 0.000 1.050 72 K CA 2.488 58.661 56.287 -0.189 0.000 0.942 72 K CB -0.252 32.149 32.500 -0.166 0.000 0.724 72 K HN -0.496 7.556 8.250 -0.193 0.082 0.446 73 I N -1.432 118.912 120.570 -0.376 0.000 3.001 73 I HA -0.235 3.513 4.170 -0.703 0.000 0.268 73 I C 0.974 176.868 176.117 -0.371 0.000 1.267 73 I CA 1.873 62.813 61.300 -0.601 0.000 1.472 73 I CB 0.093 37.547 38.000 -0.910 0.000 1.089 73 I HN 0.223 8.122 8.210 -0.352 0.100 0.468 74 S N -0.375 115.186 115.700 -0.231 0.000 2.427 74 S HA -0.020 4.377 4.470 -0.121 0.000 0.224 74 S C 0.405 174.938 174.600 -0.111 0.000 1.047 74 S CA 1.511 59.627 58.200 -0.139 0.000 0.953 74 S CB 0.681 63.818 63.200 -0.105 0.000 0.824 74 S HN -0.560 7.415 8.310 -0.221 0.202 0.502 75 Q N 0.000 119.730 119.800 -0.117 0.000 2.315 75 Q HA 0.000 4.299 4.340 -0.069 0.000 0.214 75 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 75 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 75 Q HN 0.000 8.188 8.270 -0.136 0.000 0.481