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 2jq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNATIREILA KFGQLPTPVD TIADEADLYA AGLSSFASVQ LMLGIEEAFD DATA SEQUENCE IEFPDNLLNR KSFASIKAIE DTVKLILDGK EAA 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 4.274 4.480 -0.344 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.318 0.000 0.988 1 M CB 0.000 32.241 32.600 -0.598 0.000 1.302 2 N N 1.924 120.573 118.700 -0.085 0.000 2.069 2 N HA -0.345 4.402 4.740 0.013 0.000 0.191 2 N C 1.452 176.973 175.510 0.017 0.000 1.031 2 N CA 3.598 56.639 53.050 -0.016 0.000 0.852 2 N CB -1.336 37.138 38.487 -0.021 0.000 1.018 2 N HN 0.410 8.728 8.380 -0.102 0.000 0.423 3 A N 0.016 122.839 122.820 0.005 0.000 1.930 3 A HA -0.132 4.205 4.320 0.029 0.000 0.217 3 A C 1.928 179.540 177.584 0.048 0.000 1.175 3 A CA 2.761 54.813 52.037 0.024 0.000 0.627 3 A CB -1.126 17.882 19.000 0.013 0.000 0.815 3 A HN 0.274 8.415 8.150 -0.015 0.000 0.443 4 T N 1.826 116.406 114.554 0.043 0.000 2.746 4 T HA -0.412 3.987 4.350 0.081 0.000 0.267 4 T C 1.919 176.696 174.700 0.129 0.000 1.039 4 T CA 5.222 67.370 62.100 0.079 0.000 1.142 4 T CB -0.383 68.528 68.868 0.071 0.000 0.866 4 T HN -0.326 7.835 8.240 0.011 0.086 0.444 5 I N 0.564 121.222 120.570 0.146 0.000 2.179 5 I HA -0.479 3.859 4.170 0.281 0.000 0.242 5 I C 1.362 177.606 176.117 0.211 0.000 1.088 5 I CA 4.117 65.562 61.300 0.241 0.000 1.357 5 I CB -0.208 37.984 38.000 0.321 0.000 1.051 5 I HN 0.266 8.431 8.210 0.098 0.104 0.409 6 R N -2.873 117.715 120.500 0.148 0.000 2.148 6 R HA -0.213 4.212 4.340 0.143 0.000 0.223 6 R C 1.867 178.235 176.300 0.113 0.000 1.088 6 R CA 2.147 58.321 56.100 0.122 0.000 0.985 6 R CB -0.941 29.409 30.300 0.082 0.000 0.880 6 R HN -0.683 7.659 8.270 0.121 0.000 0.451 7 E N 0.592 120.857 120.200 0.108 0.000 2.072 7 E HA -0.238 4.162 4.350 0.084 0.000 0.191 7 E C 2.011 178.688 176.600 0.128 0.000 0.985 7 E CA 2.441 58.901 56.400 0.100 0.000 0.801 7 E CB 0.093 29.846 29.700 0.089 0.000 0.750 7 E HN -0.450 7.845 8.360 0.108 0.130 0.452 8 I N 0.731 121.396 120.570 0.158 0.000 2.335 8 I HA -0.367 3.940 4.170 0.228 0.000 0.251 8 I C 0.778 177.024 176.117 0.215 0.000 1.129 8 I CA 3.209 64.632 61.300 0.204 0.000 1.402 8 I CB -0.034 38.074 38.000 0.180 0.000 1.069 8 I HN -0.080 8.224 8.210 0.157 0.000 0.424 9 L N -2.105 119.221 121.223 0.172 0.000 2.189 9 L HA -0.337 4.169 4.340 0.169 -0.065 0.214 9 L C 1.821 178.762 176.870 0.119 0.000 1.097 9 L CA 2.310 57.239 54.840 0.149 0.000 0.764 9 L CB -2.054 40.078 42.059 0.121 0.000 0.900 9 L HN -0.579 7.724 8.230 0.163 0.024 0.436 10 A N -3.502 119.382 122.820 0.106 0.000 1.898 10 A HA -0.190 4.164 4.320 0.056 0.000 0.216 10 A C 0.799 178.416 177.584 0.054 0.000 1.181 10 A CA 2.535 54.614 52.037 0.071 0.000 0.620 10 A CB 0.006 19.043 19.000 0.061 0.000 0.819 10 A HN -0.096 7.967 8.150 0.117 0.158 0.442 11 K N -3.987 116.462 120.400 0.082 0.000 2.313 11 K HA -0.018 4.268 4.320 -0.056 0.000 0.197 11 K C 0.913 177.438 176.600 -0.125 0.000 1.061 11 K CA 1.829 58.108 56.287 -0.013 0.000 0.980 11 K CB 0.688 33.199 32.500 0.018 0.000 0.888 11 K HN -0.375 7.852 8.250 0.144 0.110 0.502 12 F N -1.103 118.872 119.950 0.041 0.000 2.592 12 F HA 0.139 4.686 4.527 0.034 0.000 0.280 12 F C 0.495 176.325 175.800 0.050 0.000 1.083 12 F CA 1.274 59.299 58.000 0.042 0.000 1.365 12 F CB 2.067 41.094 39.000 0.045 0.000 1.100 12 F HN 0.155 8.647 8.300 0.321 0.000 0.633 13 G N -1.522 107.421 108.800 0.239 0.000 2.361 13 G HA2 -0.148 4.054 3.960 0.178 0.000 0.260 13 G HA3 -0.148 3.935 3.960 0.154 -0.031 0.260 13 G C -0.664 174.304 174.900 0.114 0.000 1.261 13 G CA -0.203 44.997 45.100 0.167 0.000 0.897 13 G HN -0.757 7.606 8.290 0.248 0.075 0.499 14 Q N 5.052 124.917 119.800 0.109 0.000 3.159 14 Q HA -0.102 4.270 4.340 0.052 0.000 0.280 14 Q C -1.641 174.403 176.000 0.072 0.000 1.403 14 Q CA -0.843 55.006 55.803 0.077 0.000 0.957 14 Q CB -1.420 27.365 28.738 0.078 0.000 1.729 14 Q HN 0.422 8.771 8.270 0.132 0.000 0.551 15 L N 1.600 122.861 121.223 0.064 0.000 2.265 15 L HA 0.320 4.697 4.340 0.062 0.000 0.288 15 L C -1.693 175.199 176.870 0.037 0.000 1.058 15 L CA -3.597 51.276 54.840 0.055 0.000 0.809 15 L CB 1.730 43.823 42.059 0.057 0.000 1.179 15 L HN -0.303 7.896 8.230 0.064 0.069 0.429 16 P HA 0.185 4.613 4.420 0.014 0.000 0.258 16 P C -1.436 175.875 177.300 0.018 0.000 1.403 16 P CA 0.212 63.324 63.100 0.020 0.000 0.826 16 P CB 0.114 31.827 31.700 0.021 0.000 1.414 17 T N 0.317 114.884 114.554 0.021 0.000 3.041 17 T HA 0.175 4.532 4.350 0.013 0.000 0.321 17 T C -2.843 171.868 174.700 0.019 0.000 1.184 17 T CA -2.898 59.212 62.100 0.017 0.000 1.050 17 T CB 1.901 70.778 68.868 0.015 0.000 1.159 17 T HN -0.763 7.356 8.240 0.027 0.137 0.469 18 P HA 0.106 4.537 4.420 0.019 0.000 0.267 18 P C 0.912 178.224 177.300 0.019 0.000 1.205 18 P CA -0.554 62.556 63.100 0.017 0.000 0.765 18 P CB 0.892 32.599 31.700 0.012 0.000 0.828 19 V N 4.228 124.159 119.914 0.027 0.000 2.867 19 V HA -0.516 3.623 4.120 0.031 0.000 0.260 19 V C 1.934 178.042 176.094 0.023 0.000 1.099 19 V CA 3.182 65.500 62.300 0.031 0.000 1.122 19 V CB 0.068 31.919 31.823 0.046 0.000 0.708 19 V HN 0.269 8.477 8.190 0.030 0.000 0.490 20 D N -0.891 119.520 120.400 0.019 0.000 2.190 20 D HA -0.247 4.402 4.640 0.015 0.000 0.200 20 D C 1.156 177.461 176.300 0.008 0.000 0.992 20 D CA 2.742 56.750 54.000 0.013 0.000 0.854 20 D CB -0.107 40.700 40.800 0.011 0.000 0.936 20 D HN 0.071 8.399 8.370 0.019 0.053 0.462 21 T N -1.661 112.896 114.554 0.005 0.000 3.043 21 T HA -0.121 4.228 4.350 -0.002 0.000 0.263 21 T C 0.229 174.925 174.700 -0.007 0.000 1.094 21 T CA 0.771 62.870 62.100 -0.002 0.000 1.127 21 T CB 0.557 69.423 68.868 -0.003 0.000 0.905 21 T HN -0.539 7.674 8.240 0.008 0.032 0.490 22 I N -3.184 117.384 120.570 -0.004 0.000 2.822 22 I HA 0.436 4.592 4.170 -0.024 0.000 0.312 22 I C -2.276 173.839 176.117 -0.002 0.000 1.011 22 I CA -1.791 59.502 61.300 -0.011 0.000 1.105 22 I CB 2.966 40.960 38.000 -0.011 0.000 1.291 22 I HN -0.562 7.489 8.210 0.004 0.161 0.474 23 A N -0.190 122.625 122.820 -0.008 0.000 2.529 23 A HA 0.257 4.582 4.320 0.009 0.000 0.296 23 A C -0.005 177.577 177.584 -0.002 0.000 1.205 23 A CA -0.392 51.644 52.037 -0.001 0.000 0.671 23 A CB 2.680 21.676 19.000 -0.005 0.000 1.301 23 A HN 0.059 8.197 8.150 -0.020 0.000 0.450 24 D N -2.527 117.874 120.400 0.000 0.000 2.224 24 D HA -0.273 4.369 4.640 0.003 0.000 0.205 24 D C 0.141 176.434 176.300 -0.011 0.000 0.965 24 D CA 2.373 56.371 54.000 -0.002 0.000 0.852 24 D CB -0.246 40.553 40.800 -0.002 0.000 0.947 24 D HN 0.289 8.660 8.370 0.002 0.000 0.494 25 E N -2.005 118.186 120.200 -0.014 0.000 2.465 25 E HA 0.018 4.358 4.350 -0.015 0.000 0.191 25 E C -1.025 175.558 176.600 -0.028 0.000 1.053 25 E CA -0.677 55.712 56.400 -0.017 0.000 0.869 25 E CB -1.035 28.657 29.700 -0.014 0.000 0.977 25 E HN 0.133 8.461 8.360 -0.011 0.025 0.483 26 A N -0.571 122.226 122.820 -0.038 0.000 2.356 26 A HA 0.222 4.499 4.320 -0.071 0.000 0.323 26 A C -1.869 175.649 177.584 -0.109 0.000 1.119 26 A CA -1.346 50.650 52.037 -0.069 0.000 0.790 26 A CB 2.094 21.057 19.000 -0.062 0.000 1.273 26 A HN -0.643 7.285 8.150 -0.029 0.205 0.452 27 D N 0.073 120.345 120.400 -0.213 0.000 2.365 27 D HA -0.073 4.411 4.640 -0.260 0.000 0.237 27 D C 0.331 176.353 176.300 -0.463 0.000 1.190 27 D CA -0.598 53.142 54.000 -0.434 0.000 0.867 27 D CB -0.352 39.956 40.800 -0.819 0.000 1.050 27 D HN 0.148 8.396 8.370 -0.204 0.000 0.491 28 L N 2.335 123.426 121.223 -0.219 0.000 2.191 28 L HA -0.302 3.991 4.340 -0.078 0.000 0.212 28 L C 1.365 178.195 176.870 -0.066 0.000 1.103 28 L CA 2.824 57.614 54.840 -0.084 0.000 0.769 28 L CB -0.569 41.514 42.059 0.039 0.000 0.908 28 L HN 0.245 8.406 8.230 -0.115 0.000 0.438 29 Y N -5.493 114.820 120.300 0.022 0.000 2.421 29 Y HA -0.343 4.290 4.550 0.003 -0.081 0.292 29 Y C 0.636 176.544 175.900 0.013 0.000 1.136 29 Y CA 0.344 58.450 58.100 0.009 0.000 1.255 29 Y CB -2.139 36.322 38.460 0.002 0.000 0.991 29 Y HN -0.521 7.575 8.280 -0.254 0.032 0.552 30 A N -0.848 121.842 122.820 -0.216 0.000 2.015 30 A HA -0.289 4.042 4.320 0.019 0.000 0.219 30 A C 0.827 178.396 177.584 -0.026 0.000 1.163 30 A CA 1.870 53.850 52.037 -0.096 0.000 0.646 30 A CB -0.632 18.255 19.000 -0.189 0.000 0.806 30 A HN -0.193 7.464 8.150 -0.576 0.147 0.448 31 A N -4.687 118.115 122.820 -0.029 0.000 2.208 31 A HA -0.087 4.231 4.320 -0.002 0.000 0.209 31 A C -0.784 176.817 177.584 0.030 0.000 1.161 31 A CA -0.328 51.709 52.037 0.001 0.000 0.782 31 A CB 0.603 19.602 19.000 -0.002 0.000 0.816 31 A HN -0.439 7.523 8.150 -0.061 0.151 0.477 32 G N -3.956 104.876 108.800 0.053 0.000 2.145 32 G HA2 -0.261 3.747 3.960 0.081 0.000 0.176 32 G HA3 -0.261 3.732 3.960 0.056 0.000 0.176 32 G C -0.902 174.045 174.900 0.078 0.000 1.013 32 G CA -0.374 44.767 45.100 0.069 0.000 0.689 32 G HN -0.619 7.508 8.290 0.060 0.200 0.506 33 L N 1.169 122.443 121.223 0.085 0.000 2.597 33 L HA -0.059 4.319 4.340 0.063 0.000 0.271 33 L C -0.681 176.222 176.870 0.054 0.000 1.157 33 L CA 0.735 55.617 54.840 0.069 0.000 0.928 33 L CB -0.067 42.034 42.059 0.069 0.000 1.216 33 L HN -0.763 7.523 8.230 0.094 0.000 0.481 34 S N 6.583 122.321 115.700 0.064 0.000 2.690 34 S HA 0.239 4.725 4.470 0.027 0.000 0.291 34 S C 0.411 174.987 174.600 -0.041 0.000 1.138 34 S CA -1.300 56.938 58.200 0.063 0.000 1.013 34 S CB 2.509 65.855 63.200 0.242 0.000 1.053 34 S HN -0.218 8.143 8.310 0.085 0.000 0.539 35 S N 2.175 117.764 115.700 -0.185 0.000 2.419 35 S HA -0.124 4.192 4.470 -0.257 0.000 0.233 35 S C 2.139 176.571 174.600 -0.280 0.000 1.016 35 S CA 2.309 60.325 58.200 -0.306 0.000 0.974 35 S CB -0.111 62.838 63.200 -0.419 0.000 0.786 35 S HN 0.574 8.770 8.310 -0.191 0.000 0.492 36 F N -0.177 119.758 119.950 -0.024 0.000 2.113 36 F HA -0.278 4.249 4.527 0.000 0.000 0.297 36 F C 1.503 177.309 175.800 0.009 0.000 1.103 36 F CA 2.884 60.882 58.000 -0.003 0.000 1.248 36 F CB -0.748 38.254 39.000 0.003 0.000 0.999 36 F HN -0.274 7.861 8.300 -0.229 0.027 0.475 37 A N -1.362 121.572 122.820 0.191 0.000 1.930 37 A HA -0.308 4.181 4.320 0.148 -0.081 0.217 37 A C 1.695 179.326 177.584 0.079 0.000 1.175 37 A CA 2.784 54.897 52.037 0.126 0.000 0.627 37 A CB -0.655 18.405 19.000 0.102 0.000 0.815 37 A HN -0.458 7.726 8.150 0.209 0.091 0.443 38 S N -1.580 114.116 115.700 -0.006 0.000 2.387 38 S HA -0.355 4.111 4.470 -0.007 0.000 0.226 38 S C 1.833 176.443 174.600 0.016 0.000 1.026 38 S CA 3.449 61.610 58.200 -0.065 0.000 0.972 38 S CB -0.001 63.007 63.200 -0.321 0.000 0.814 38 S HN -0.151 8.137 8.310 -0.036 0.000 0.477 39 V N 2.988 122.906 119.914 0.007 0.000 2.427 39 V HA -0.417 3.727 4.120 0.040 0.000 0.248 39 V C 0.894 177.029 176.094 0.068 0.000 1.051 39 V CA 2.899 65.219 62.300 0.035 0.000 1.048 39 V CB -0.252 31.579 31.823 0.013 0.000 0.666 39 V HN -0.413 7.767 8.190 -0.018 0.000 0.456 40 Q N -1.009 118.853 119.800 0.104 0.000 2.124 40 Q HA -0.306 4.111 4.340 0.128 0.000 0.202 40 Q C 2.648 178.711 176.000 0.104 0.000 0.977 40 Q CA 2.692 58.579 55.803 0.141 0.000 0.850 40 Q CB -0.606 28.256 28.738 0.206 0.000 0.901 40 Q HN -0.530 7.807 8.270 0.111 0.000 0.429 41 L N 0.333 121.629 121.223 0.121 0.000 2.043 41 L HA -0.328 4.086 4.340 0.122 0.000 0.212 41 L C 1.776 178.678 176.870 0.054 0.000 1.075 41 L CA 3.367 58.283 54.840 0.128 0.000 0.752 41 L CB -0.470 41.718 42.059 0.214 0.000 0.891 41 L HN -0.311 7.914 8.230 0.128 0.082 0.432 42 M N -2.028 117.618 119.600 0.076 0.000 2.065 42 M HA -0.414 4.065 4.480 -0.002 0.000 0.259 42 M C 2.457 178.675 176.300 -0.135 0.000 1.071 42 M CA 2.554 57.857 55.300 0.006 0.000 1.109 42 M CB -1.588 31.047 32.600 0.059 0.000 1.313 42 M HN -0.575 7.680 8.290 0.109 0.101 0.408 43 L N -2.759 118.390 121.223 -0.123 0.000 2.013 43 L HA -0.410 3.843 4.340 -0.146 0.000 0.212 43 L C 2.614 179.267 176.870 -0.362 0.000 1.073 43 L CA 2.805 57.537 54.840 -0.180 0.000 0.753 43 L CB -0.824 41.179 42.059 -0.094 0.000 0.890 43 L HN -0.355 7.841 8.230 -0.056 0.000 0.432 44 G N -2.194 106.242 108.800 -0.606 0.000 2.408 44 G HA2 -0.210 3.131 3.960 -1.033 0.000 0.215 44 G HA3 -0.210 2.721 3.960 -1.716 0.000 0.215 44 G C 1.264 175.845 174.900 -0.530 0.000 1.156 44 G CA 1.607 46.100 45.100 -1.010 0.000 0.793 44 G HN -0.458 7.540 8.290 -0.487 0.000 0.535 45 I N 2.308 122.659 120.570 -0.365 0.000 2.394 45 I HA -0.374 3.691 4.170 -0.175 0.000 0.251 45 I C 1.090 176.876 176.117 -0.553 0.000 1.136 45 I CA 1.534 62.658 61.300 -0.293 0.000 1.425 45 I CB -0.920 36.978 38.000 -0.170 0.000 1.079 45 I HN 0.065 8.083 8.210 -0.321 0.000 0.425 46 E N 0.284 120.184 120.200 -0.499 0.000 2.023 46 E HA -0.436 3.561 4.350 -0.696 -0.064 0.196 46 E C 2.016 178.341 176.600 -0.458 0.000 1.003 46 E CA 3.853 59.941 56.400 -0.520 0.000 0.809 46 E CB -0.142 29.360 29.700 -0.330 0.000 0.755 46 E HN -0.098 8.005 8.360 -0.398 0.018 0.449 47 E N -2.331 117.676 120.200 -0.323 0.000 2.204 47 E HA -0.260 3.974 4.350 -0.193 0.000 0.194 47 E C 1.710 178.199 176.600 -0.187 0.000 0.989 47 E CA 1.865 58.134 56.400 -0.218 0.000 0.824 47 E CB -0.376 29.230 29.700 -0.157 0.000 0.756 47 E HN -0.647 7.521 8.360 -0.320 0.000 0.477 48 A N -0.264 122.427 122.820 -0.215 0.000 1.883 48 A HA -0.213 4.093 4.320 -0.022 0.000 0.217 48 A C 1.128 178.728 177.584 0.027 0.000 1.186 48 A CA 2.551 54.547 52.037 -0.069 0.000 0.624 48 A CB 0.192 19.186 19.000 -0.010 0.000 0.822 48 A HN -0.029 7.824 8.150 -0.294 0.120 0.444 49 F N -7.696 112.209 119.950 -0.075 0.000 2.729 49 F HA 0.195 4.697 4.527 -0.041 0.000 0.304 49 F C -0.106 175.657 175.800 -0.063 0.000 1.008 49 F CA -0.139 57.825 58.000 -0.059 0.000 1.188 49 F CB 1.929 40.895 39.000 -0.056 0.000 0.980 49 F HN -0.547 7.412 8.300 -0.568 0.000 0.627 50 D N -2.653 117.396 120.400 -0.586 0.000 1.982 50 D HA -0.071 4.461 4.640 -0.179 0.000 0.090 50 D C -2.088 173.942 176.300 -0.451 0.000 1.490 50 D CA 1.080 54.888 54.000 -0.321 0.000 0.907 50 D CB 1.171 41.975 40.800 0.006 0.000 3.021 50 D HN -0.390 7.286 8.370 -1.157 0.000 0.202 51 I N -2.917 117.288 120.570 -0.608 0.000 3.108 51 I HA 0.406 4.370 4.170 -0.344 0.000 0.312 51 I C -1.610 174.175 176.117 -0.554 0.000 1.095 51 I CA -3.218 57.832 61.300 -0.416 0.000 1.000 51 I CB 3.798 41.689 38.000 -0.182 0.000 1.229 51 I HN -0.420 7.303 8.210 -0.812 0.000 0.454 52 E N -0.038 119.944 120.200 -0.364 0.000 2.243 52 E HA 0.099 4.082 4.350 -0.611 0.000 0.260 52 E C -0.477 175.979 176.600 -0.240 0.000 0.985 52 E CA -1.597 54.573 56.400 -0.383 0.000 0.858 52 E CB 1.243 30.808 29.700 -0.224 0.000 1.210 52 E HN -0.084 8.124 8.360 -0.252 0.000 0.411 53 F N 0.932 120.914 119.950 0.055 0.000 2.541 53 F HA -0.009 4.550 4.527 0.053 0.000 0.378 53 F C -0.773 175.063 175.800 0.061 0.000 1.068 53 F CA -0.973 57.070 58.000 0.072 0.000 1.199 53 F CB -0.749 38.330 39.000 0.132 0.000 1.091 53 F HN -0.185 7.976 8.300 -0.232 0.000 0.555 54 P HA 0.156 4.634 4.420 0.097 0.000 0.274 54 P C -0.336 177.040 177.300 0.127 0.000 1.237 54 P CA -1.075 62.100 63.100 0.125 0.000 0.793 54 P CB 1.055 32.805 31.700 0.084 0.000 0.977 55 D N 0.819 121.272 120.400 0.089 0.000 2.158 55 D HA -0.407 4.291 4.640 0.096 0.000 0.197 55 D C 1.633 177.971 176.300 0.064 0.000 0.995 55 D CA 4.248 58.294 54.000 0.077 0.000 0.846 55 D CB -0.258 40.571 40.800 0.049 0.000 0.941 55 D HN 0.431 8.843 8.370 0.071 0.000 0.456 56 N N -2.182 116.548 118.700 0.051 0.000 2.192 56 N HA -0.211 4.545 4.740 0.026 0.000 0.188 56 N C 0.824 176.347 175.510 0.022 0.000 1.013 56 N CA 2.447 55.516 53.050 0.032 0.000 0.863 56 N CB -0.379 38.124 38.487 0.027 0.000 0.990 56 N HN 0.330 8.716 8.380 0.053 0.026 0.430 57 L N -8.022 113.216 121.223 0.025 0.000 2.817 57 L HA 0.266 4.581 4.340 -0.042 0.000 0.248 57 L C 0.164 177.017 176.870 -0.029 0.000 1.133 57 L CA 0.396 55.213 54.840 -0.038 0.000 0.935 57 L CB 0.145 42.151 42.059 -0.088 0.000 1.266 57 L HN -0.516 7.720 8.230 0.054 0.027 0.535 58 L N -0.460 120.830 121.223 0.111 0.000 1.973 58 L HA -0.266 4.417 4.340 0.571 0.000 0.208 58 L C 0.710 177.756 176.870 0.294 0.000 1.073 58 L CA 2.313 57.343 54.840 0.316 0.000 0.746 58 L CB 0.284 42.485 42.059 0.237 0.000 0.891 58 L HN -0.946 7.204 8.230 0.101 0.141 0.433 59 N N -2.049 116.732 118.700 0.135 0.000 3.050 59 N HA -0.085 4.705 4.740 0.084 0.000 0.289 59 N C -1.184 174.364 175.510 0.064 0.000 1.209 59 N CA 0.686 53.785 53.050 0.081 0.000 1.154 59 N CB -0.444 38.065 38.487 0.036 0.000 1.444 59 N HN -0.610 7.833 8.380 0.104 0.000 0.529 60 R N 2.523 123.078 120.500 0.092 0.000 2.712 60 R HA 0.155 4.509 4.340 0.024 0.000 0.272 60 R C -0.286 176.048 176.300 0.058 0.000 1.032 60 R CA -1.023 55.102 56.100 0.041 0.000 0.874 60 R CB 2.190 32.487 30.300 -0.005 0.000 1.256 60 R HN -0.368 7.972 8.270 0.172 0.033 0.468 61 K N 1.678 122.090 120.400 0.021 0.000 2.519 61 K HA -0.202 4.152 4.320 0.055 0.000 0.196 61 K C 1.620 178.229 176.600 0.014 0.000 1.041 61 K CA 2.106 58.412 56.287 0.032 0.000 0.954 61 K CB -0.491 32.018 32.500 0.016 0.000 0.774 61 K HN 0.519 8.772 8.250 0.005 0.000 0.480 62 S N 1.781 117.434 115.700 -0.078 0.000 2.372 62 S HA -0.320 4.052 4.470 -0.163 0.000 0.227 62 S C 1.708 176.158 174.600 -0.250 0.000 1.044 62 S CA 3.180 61.243 58.200 -0.228 0.000 1.050 62 S CB -0.301 62.644 63.200 -0.425 0.000 0.901 62 S HN 0.047 8.215 8.310 -0.072 0.098 0.447 63 F N -0.450 119.447 119.950 -0.089 0.000 2.494 63 F HA -0.216 4.229 4.527 -0.137 0.000 0.298 63 F C 0.373 176.186 175.800 0.022 0.000 1.106 63 F CA 1.961 59.918 58.000 -0.070 0.000 1.452 63 F CB -0.571 38.398 39.000 -0.052 0.000 1.085 63 F HN -0.750 7.528 8.300 -0.036 0.000 0.569 64 A N -3.468 119.475 122.820 0.206 0.000 2.206 64 A HA -0.060 4.429 4.320 0.283 0.000 0.211 64 A C -0.349 177.281 177.584 0.076 0.000 1.158 64 A CA 1.109 53.272 52.037 0.211 0.000 0.761 64 A CB 0.099 19.250 19.000 0.252 0.000 0.801 64 A HN -0.236 7.829 8.150 0.158 0.181 0.473 65 S N -3.271 112.444 115.700 0.024 0.000 2.536 65 S HA 0.352 4.951 4.470 -0.005 -0.132 0.246 65 S C -0.582 173.990 174.600 -0.046 0.000 1.077 65 S CA -0.783 57.410 58.200 -0.011 0.000 1.091 65 S CB 1.469 64.661 63.200 -0.013 0.000 1.148 65 S HN -0.440 7.693 8.310 0.008 0.182 0.447 66 I N 6.677 127.229 120.570 -0.030 0.000 2.163 66 I HA -0.455 3.669 4.170 -0.077 0.000 0.243 66 I C 1.248 177.339 176.117 -0.043 0.000 1.085 66 I CA 2.814 64.092 61.300 -0.038 0.000 1.347 66 I CB -0.779 37.226 38.000 0.008 0.000 1.044 66 I HN -0.124 8.080 8.210 -0.010 0.000 0.408 67 K N -0.757 119.625 120.400 -0.030 0.000 2.211 67 K HA -0.276 4.029 4.320 -0.025 0.000 0.204 67 K C 1.935 178.511 176.600 -0.039 0.000 1.047 67 K CA 3.106 59.375 56.287 -0.029 0.000 0.935 67 K CB -1.063 31.424 32.500 -0.022 0.000 0.728 67 K HN -0.282 7.954 8.250 -0.023 0.000 0.452 68 A N -0.186 122.602 122.820 -0.052 0.000 1.874 68 A HA -0.153 4.140 4.320 -0.046 0.000 0.214 68 A C 1.674 179.205 177.584 -0.088 0.000 1.189 68 A CA 2.628 54.628 52.037 -0.061 0.000 0.615 68 A CB -0.157 18.808 19.000 -0.060 0.000 0.830 68 A HN -0.541 7.433 8.150 -0.053 0.145 0.443 69 I N -0.857 119.626 120.570 -0.145 0.000 2.394 69 I HA -0.391 3.653 4.170 -0.210 0.000 0.251 69 I C 0.802 176.869 176.117 -0.083 0.000 1.136 69 I CA 2.506 63.674 61.300 -0.220 0.000 1.425 69 I CB 0.307 38.002 38.000 -0.507 0.000 1.079 69 I HN -0.294 7.827 8.210 -0.148 0.000 0.425 70 E N -0.366 119.813 120.200 -0.036 0.000 2.150 70 E HA -0.397 4.018 4.350 0.107 0.000 0.193 70 E C 1.704 178.304 176.600 -0.001 0.000 0.985 70 E CA 3.362 59.775 56.400 0.021 0.000 0.814 70 E CB -1.135 28.561 29.700 -0.007 0.000 0.752 70 E HN 0.313 8.615 8.360 -0.060 0.022 0.466 71 D N -1.435 118.953 120.400 -0.019 0.000 2.144 71 D HA -0.227 4.400 4.640 -0.021 0.000 0.200 71 D C 1.803 178.100 176.300 -0.005 0.000 0.978 71 D CA 3.305 57.294 54.000 -0.018 0.000 0.833 71 D CB -0.206 40.580 40.800 -0.023 0.000 0.961 71 D HN -0.388 7.955 8.370 -0.031 0.009 0.470 72 T N 2.120 116.671 114.554 -0.005 0.000 2.904 72 T HA -0.264 4.088 4.350 0.003 0.000 0.267 72 T C 2.150 176.882 174.700 0.054 0.000 1.059 72 T CA 4.012 66.117 62.100 0.008 0.000 1.137 72 T CB 0.018 68.872 68.868 -0.023 0.000 0.879 72 T HN -0.739 7.377 8.240 -0.022 0.111 0.467 73 V N 1.697 121.673 119.914 0.104 0.000 2.719 73 V HA -0.410 3.803 4.120 0.156 0.000 0.252 73 V C 0.636 176.777 176.094 0.078 0.000 1.065 73 V CA 2.803 65.194 62.300 0.152 0.000 1.086 73 V CB -0.207 31.785 31.823 0.280 0.000 0.700 73 V HN -0.025 8.142 8.190 0.099 0.083 0.467 74 K N -0.746 119.670 120.400 0.027 0.000 2.057 74 K HA -0.313 3.998 4.320 -0.016 0.000 0.207 74 K C 2.436 179.044 176.600 0.012 0.000 1.049 74 K CA 3.319 59.604 56.287 -0.003 0.000 0.931 74 K CB -0.024 32.461 32.500 -0.027 0.000 0.714 74 K HN -0.337 7.817 8.250 0.024 0.110 0.440 75 L N -4.195 117.038 121.223 0.016 0.000 2.191 75 L HA -0.236 4.109 4.340 0.008 0.000 0.212 75 L C 1.488 178.372 176.870 0.023 0.000 1.103 75 L CA 2.878 57.727 54.840 0.014 0.000 0.769 75 L CB -1.025 41.040 42.059 0.010 0.000 0.908 75 L HN -0.511 7.729 8.230 0.017 0.000 0.438 76 I N -1.241 119.351 120.570 0.037 0.000 2.127 76 I HA -0.569 3.620 4.170 0.032 0.000 0.241 76 I C 2.182 178.320 176.117 0.036 0.000 1.075 76 I CA 3.629 64.953 61.300 0.041 0.000 1.334 76 I CB -0.518 37.518 38.000 0.060 0.000 1.040 76 I HN -0.946 7.180 8.210 0.045 0.110 0.405 77 L N -2.490 118.760 121.223 0.044 0.000 2.127 77 L HA -0.324 4.043 4.340 0.044 0.000 0.211 77 L C 2.730 179.613 176.870 0.022 0.000 1.089 77 L CA 2.333 57.197 54.840 0.039 0.000 0.757 77 L CB -1.944 40.139 42.059 0.041 0.000 0.899 77 L HN -0.587 7.674 8.230 0.051 0.000 0.434 78 D N -0.164 120.246 120.400 0.017 0.000 2.178 78 D HA -0.159 4.486 4.640 0.008 0.000 0.201 78 D C 0.528 176.833 176.300 0.010 0.000 0.980 78 D CA 2.167 56.173 54.000 0.010 0.000 0.842 78 D CB 0.653 41.457 40.800 0.007 0.000 0.948 78 D HN -0.520 7.706 8.370 0.018 0.155 0.472 79 G N -3.294 105.513 108.800 0.012 0.000 4.973 79 G HA2 0.234 4.199 3.960 0.008 0.000 0.211 79 G HA3 0.234 4.199 3.960 0.008 0.000 0.211 79 G C -0.092 174.815 174.900 0.011 0.000 0.784 79 G CA -0.150 44.956 45.100 0.010 0.000 0.657 79 G HN -0.391 7.771 8.290 0.015 0.137 0.480 80 K N 2.056 122.463 120.400 0.012 0.000 2.001 80 K HA -0.377 3.976 4.320 0.013 -0.025 0.214 80 K C 1.702 178.305 176.600 0.005 0.000 1.050 80 K CA 3.900 60.193 56.287 0.010 0.000 0.934 80 K CB 0.011 32.517 32.500 0.009 0.000 0.718 80 K HN -0.554 7.704 8.250 0.014 0.000 0.443 81 E N -3.062 117.140 120.200 0.004 0.000 2.472 81 E HA -0.156 4.194 4.350 0.000 0.000 0.200 81 E C 0.227 176.828 176.600 0.002 0.000 1.046 81 E CA 1.750 58.151 56.400 0.002 0.000 0.871 81 E CB -1.368 28.333 29.700 0.001 0.000 0.806 81 E HN 0.248 8.611 8.360 0.005 0.000 0.533 82 A N -2.647 120.176 122.820 0.004 0.000 2.308 82 A HA 0.071 4.393 4.320 0.003 0.000 0.217 82 A C -0.536 177.051 177.584 0.005 0.000 1.216 82 A CA -0.280 51.759 52.037 0.004 0.000 0.864 82 A CB 0.334 19.337 19.000 0.004 0.000 0.902 82 A HN -0.422 7.521 8.150 0.005 0.211 0.499 83 A N 0.000 122.823 122.820 0.006 0.000 2.254 83 A HA 0.000 4.324 4.320 0.007 0.000 0.244 83 A CA 0.000 52.041 52.037 0.007 0.000 0.836 83 A CB 0.000 19.006 19.000 0.010 0.000 0.831 83 A HN 0.000 7.973 8.150 0.005 0.181 0.486