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 1sb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIQLTVPTI ACEACAEAVT KAVQNEDAQA TVQVDLTSKK VTITSALGEE DATA SEQUENCE QLRTAIASAG HEVE 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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 T N 3.804 118.355 114.554 -0.005 0.000 2.758 2 T HA 0.486 5.000 4.350 -0.007 -0.168 0.285 2 T C -0.362 174.334 174.700 -0.007 0.000 0.981 2 T CA -0.979 61.117 62.100 -0.006 0.000 0.965 2 T CB 0.660 69.525 68.868 -0.005 0.000 0.927 2 T HN 0.055 8.292 8.240 -0.005 0.000 0.448 3 I N 9.219 129.784 120.570 -0.008 0.000 2.371 3 I HA 0.188 4.353 4.170 -0.008 0.000 0.282 3 I C -1.984 174.127 176.117 -0.011 0.000 1.031 3 I CA -0.916 60.378 61.300 -0.009 0.000 1.180 3 I CB 1.283 39.277 38.000 -0.011 0.000 1.336 3 I HN 1.144 9.241 8.210 -0.009 0.108 0.467 4 Q N 7.479 127.273 119.800 -0.009 0.000 2.360 4 Q HA 0.440 4.958 4.340 -0.011 -0.185 0.254 4 Q C -0.976 175.018 176.000 -0.010 0.000 0.975 4 Q CA -0.730 55.067 55.803 -0.009 0.000 0.912 4 Q CB 1.005 29.738 28.738 -0.007 0.000 1.212 4 Q HN 0.351 8.617 8.270 -0.008 0.000 0.452 5 L N 6.216 127.431 121.223 -0.013 0.000 2.313 5 L HA 0.427 4.762 4.340 -0.009 0.000 0.268 5 L C -1.186 175.677 176.870 -0.011 0.000 1.010 5 L CA -1.279 53.553 54.840 -0.013 0.000 0.814 5 L CB 3.649 45.696 42.059 -0.020 0.000 1.304 5 L HN 0.911 9.132 8.230 -0.016 0.000 0.441 6 T N 3.893 118.443 114.554 -0.007 0.000 2.791 6 T HA 0.382 4.873 4.350 -0.003 -0.142 0.288 6 T C -1.883 172.819 174.700 0.003 0.000 0.999 6 T CA 0.183 62.282 62.100 -0.001 0.000 0.952 6 T CB 0.728 69.597 68.868 0.002 0.000 0.938 6 T HN 0.518 8.755 8.240 -0.005 0.000 0.444 7 V N 8.011 127.928 119.914 0.004 0.000 2.239 7 V HA 0.555 4.691 4.120 0.026 0.000 0.267 7 V C -1.574 174.543 176.094 0.039 0.000 1.056 7 V CA -4.162 58.150 62.300 0.019 0.000 0.830 7 V CB 2.006 33.824 31.823 -0.009 0.000 1.090 7 V HN 0.656 8.736 8.190 0.002 0.111 0.459 8 P HA 0.032 4.469 4.420 0.027 0.000 0.220 8 P C 0.099 177.427 177.300 0.048 0.000 1.148 8 P CA 2.196 65.317 63.100 0.035 0.000 0.803 8 P CB -0.068 31.647 31.700 0.026 0.000 0.782 9 T N -1.390 113.211 114.554 0.078 0.000 3.366 9 T HA 0.027 4.405 4.350 0.047 0.000 0.249 9 T C 0.180 174.971 174.700 0.152 0.000 1.028 9 T CA -0.560 61.593 62.100 0.087 0.000 0.938 9 T CB -0.199 68.701 68.868 0.053 0.000 1.046 9 T HN -0.239 8.037 8.240 0.092 0.019 0.587 10 I N 1.327 121.971 120.570 0.122 0.000 3.245 10 I HA -0.613 3.654 4.170 0.161 0.000 0.290 10 I C 1.197 177.363 176.117 0.081 0.000 1.269 10 I CA 2.758 64.122 61.300 0.107 0.000 1.383 10 I CB 0.448 38.480 38.000 0.054 0.000 1.337 10 I HN -0.428 7.670 8.210 0.089 0.165 0.599 11 A N 2.635 125.501 122.820 0.077 0.000 3.810 11 A HA -0.341 4.006 4.320 0.046 0.000 0.245 11 A C -0.066 177.543 177.584 0.042 0.000 0.706 11 A CA 1.709 53.776 52.037 0.049 0.000 1.286 11 A CB -1.590 17.427 19.000 0.028 0.000 1.169 11 A HN 0.643 8.843 8.150 0.085 0.000 0.691 12 C N 1.284 120.603 119.300 0.031 0.000 2.652 12 C HA -0.127 4.312 4.460 -0.035 0.000 0.412 12 C C -0.588 174.375 174.990 -0.045 0.000 1.294 12 C CA 1.898 60.892 59.018 -0.040 0.000 2.127 12 C CB 0.722 28.392 27.740 -0.117 0.000 2.691 12 C HN -0.430 7.703 8.230 0.051 0.128 0.615 13 E N 4.842 125.001 120.200 -0.069 0.000 2.260 13 E HA -0.372 3.954 4.350 -0.040 0.000 0.204 13 E C -1.287 175.343 176.600 0.049 0.000 1.319 13 E CA 0.984 57.356 56.400 -0.046 0.000 0.679 13 E CB -1.226 28.378 29.700 -0.161 0.000 1.158 13 E HN 0.526 8.848 8.360 -0.063 0.000 0.376 14 A N -3.604 119.236 122.820 0.033 0.000 2.790 14 A HA -0.343 3.993 4.320 0.028 0.000 0.277 14 A C -0.807 176.814 177.584 0.062 0.000 1.435 14 A CA 1.215 53.277 52.037 0.042 0.000 0.877 14 A CB -0.901 18.122 19.000 0.038 0.000 1.007 14 A HN 0.417 8.574 8.150 0.012 0.000 0.613 15 C N -4.423 114.930 119.300 0.088 0.000 0.168 15 C HA -0.370 4.272 4.460 0.129 -0.105 0.017 15 C C 1.423 176.500 174.990 0.144 0.000 0.171 15 C CA -0.453 58.630 59.018 0.109 0.000 0.499 15 C CB -1.990 25.784 27.740 0.056 0.000 3.212 15 C HN -0.766 7.401 8.230 0.081 0.111 1.118 16 A N 2.975 125.866 122.820 0.120 0.000 2.032 16 A HA -0.433 3.728 4.320 -0.264 0.000 0.221 16 A C 1.108 178.647 177.584 -0.075 0.000 1.165 16 A CA 3.273 55.266 52.037 -0.074 0.000 0.645 16 A CB -0.092 18.836 19.000 -0.120 0.000 0.807 16 A HN 0.725 8.955 8.150 0.134 0.000 0.453 17 E N -1.107 119.083 120.200 -0.017 0.000 2.273 17 E HA -0.355 3.978 4.350 -0.029 0.000 0.198 17 E C 1.860 178.455 176.600 -0.009 0.000 1.002 17 E CA 2.290 58.681 56.400 -0.015 0.000 0.828 17 E CB -1.220 28.480 29.700 -0.001 0.000 0.747 17 E HN 0.302 8.638 8.360 0.007 0.029 0.491 18 A N 0.086 122.914 122.820 0.013 0.000 1.915 18 A HA -0.396 3.938 4.320 0.024 0.000 0.220 18 A C 1.761 179.344 177.584 -0.002 0.000 1.198 18 A CA 3.360 55.413 52.037 0.026 0.000 0.647 18 A CB -0.711 18.339 19.000 0.083 0.000 0.825 18 A HN 0.389 8.418 8.150 0.034 0.141 0.456 19 V N -1.906 117.980 119.914 -0.047 0.000 2.343 19 V HA -0.536 3.564 4.120 -0.033 0.000 0.247 19 V C 1.476 177.545 176.094 -0.042 0.000 1.051 19 V CA 3.859 66.122 62.300 -0.062 0.000 1.036 19 V CB -0.076 31.670 31.823 -0.129 0.000 0.654 19 V HN 0.178 8.209 8.190 -0.087 0.107 0.451 20 T N 2.022 116.551 114.554 -0.042 0.000 2.635 20 T HA -0.459 3.874 4.350 -0.030 0.000 0.267 20 T C 2.081 176.771 174.700 -0.016 0.000 1.040 20 T CA 5.360 67.444 62.100 -0.028 0.000 1.156 20 T CB -0.375 68.478 68.868 -0.025 0.000 0.863 20 T HN -0.669 7.438 8.240 -0.051 0.103 0.430 21 K N 0.472 120.866 120.400 -0.010 0.000 2.057 21 K HA -0.284 4.033 4.320 -0.004 0.000 0.206 21 K C 2.272 178.871 176.600 -0.003 0.000 1.050 21 K CA 2.920 59.205 56.287 -0.004 0.000 0.935 21 K CB -0.210 32.290 32.500 0.001 0.000 0.715 21 K HN -0.240 8.003 8.250 -0.011 0.000 0.439 22 A N -0.247 122.571 122.820 -0.002 0.000 1.851 22 A HA -0.224 4.097 4.320 0.002 0.000 0.216 22 A C 2.609 180.191 177.584 -0.004 0.000 1.195 22 A CA 3.039 55.076 52.037 -0.001 0.000 0.622 22 A CB -0.706 18.295 19.000 0.002 0.000 0.831 22 A HN 0.065 8.213 8.150 -0.003 0.000 0.444 23 V N -0.100 119.809 119.914 -0.010 0.000 2.332 23 V HA -0.459 3.656 4.120 -0.009 0.000 0.248 23 V C 2.147 178.236 176.094 -0.008 0.000 1.055 23 V CA 3.811 66.104 62.300 -0.011 0.000 1.038 23 V CB -1.077 30.736 31.823 -0.017 0.000 0.651 23 V HN 0.522 8.594 8.190 -0.014 0.109 0.450 24 Q N -2.500 117.295 119.800 -0.008 0.000 2.297 24 Q HA -0.275 4.281 4.340 -0.006 -0.220 0.208 24 Q C 2.790 178.788 176.000 -0.004 0.000 0.981 24 Q CA 2.670 58.470 55.803 -0.006 0.000 0.876 24 Q CB -0.887 27.847 28.738 -0.006 0.000 0.921 24 Q HN 0.334 8.491 8.270 -0.010 0.108 0.446 25 N N -0.863 117.835 118.700 -0.003 0.000 2.058 25 N HA -0.279 4.461 4.740 -0.001 0.000 0.191 25 N C 1.744 177.253 175.510 -0.002 0.000 1.037 25 N CA 2.891 55.941 53.050 -0.001 0.000 0.848 25 N CB -0.006 38.481 38.487 0.000 0.000 1.021 25 N HN 0.145 8.343 8.380 -0.003 0.181 0.422 26 E N -0.823 119.375 120.200 -0.002 0.000 2.005 26 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 26 E C 0.810 177.409 176.600 -0.003 0.000 0.987 26 E CA 1.634 58.033 56.400 -0.002 0.000 0.814 26 E CB 0.617 30.315 29.700 -0.002 0.000 0.772 26 E HN -0.615 7.744 8.360 -0.003 0.000 0.453 27 D N -0.395 120.003 120.400 -0.004 0.000 2.558 27 D HA 0.074 4.711 4.640 -0.004 0.000 0.221 27 D C -0.223 176.074 176.300 -0.005 0.000 1.143 27 D CA -1.451 52.547 54.000 -0.005 0.000 1.010 27 D CB -0.810 39.986 40.800 -0.006 0.000 1.068 27 D HN 0.027 8.296 8.370 -0.005 0.098 0.511 28 A N 5.230 128.048 122.820 -0.004 0.000 2.209 28 A HA -0.011 4.435 4.320 -0.003 -0.128 0.212 28 A C 0.687 178.269 177.584 -0.003 0.000 1.158 28 A CA 1.690 53.725 52.037 -0.003 0.000 0.742 28 A CB 0.128 19.127 19.000 -0.002 0.000 0.790 28 A HN -0.180 7.933 8.150 -0.003 0.035 0.472 29 Q N -4.813 114.984 119.800 -0.004 0.000 2.220 29 Q HA 0.097 4.435 4.340 -0.003 0.000 0.205 29 Q C -0.397 175.600 176.000 -0.004 0.000 0.865 29 Q CA -0.891 54.910 55.803 -0.004 0.000 0.960 29 Q CB 0.496 29.232 28.738 -0.003 0.000 1.097 29 Q HN -0.433 7.973 8.270 -0.004 -0.138 0.493 30 A N 0.909 123.726 122.820 -0.005 0.000 2.354 30 A HA 0.062 4.378 4.320 -0.006 0.000 0.269 30 A C -0.347 177.233 177.584 -0.007 0.000 1.109 30 A CA -0.038 51.995 52.037 -0.007 0.000 0.800 30 A CB 0.839 19.834 19.000 -0.008 0.000 1.045 30 A HN -0.610 7.411 8.150 -0.005 0.126 0.489 31 T N 3.271 117.821 114.554 -0.007 0.000 2.875 31 T HA 0.310 4.656 4.350 -0.006 0.000 0.284 31 T C -1.642 173.052 174.700 -0.009 0.000 0.995 31 T CA 0.139 62.235 62.100 -0.007 0.000 1.060 31 T CB 1.445 70.310 68.868 -0.006 0.000 0.967 31 T HN 0.479 8.714 8.240 -0.007 0.000 0.476 32 V N 1.086 120.994 119.914 -0.009 0.000 2.623 32 V HA 0.624 4.858 4.120 -0.013 -0.123 0.304 32 V C -1.378 174.710 176.094 -0.011 0.000 1.054 32 V CA -1.360 60.933 62.300 -0.012 0.000 0.882 32 V CB 3.415 35.230 31.823 -0.014 0.000 1.002 32 V HN -0.055 8.130 8.190 -0.008 0.000 0.424 33 Q N 7.296 127.089 119.800 -0.011 0.000 2.695 33 Q HA 0.314 4.649 4.340 -0.008 0.000 0.246 33 Q C -1.887 174.107 176.000 -0.011 0.000 0.961 33 Q CA -0.750 55.047 55.803 -0.009 0.000 0.708 33 Q CB 2.562 31.295 28.738 -0.008 0.000 1.282 33 Q HN 0.778 9.040 8.270 -0.013 0.000 0.482 34 V N 5.028 124.935 119.914 -0.012 0.000 2.472 34 V HA 0.098 4.209 4.120 -0.015 0.000 0.290 34 V C -1.382 174.708 176.094 -0.007 0.000 1.037 34 V CA -1.574 60.718 62.300 -0.013 0.000 0.908 34 V CB 2.229 34.041 31.823 -0.018 0.000 0.985 34 V HN 0.178 8.362 8.190 -0.010 0.000 0.454 35 D N 10.032 130.429 120.400 -0.006 0.000 2.485 35 D HA 0.254 4.893 4.640 -0.002 0.000 0.256 35 D C -0.173 176.128 176.300 0.001 0.000 1.141 35 D CA -1.681 52.318 54.000 -0.002 0.000 0.942 35 D CB -0.835 39.963 40.800 -0.002 0.000 1.003 35 D HN 0.336 8.701 8.370 -0.008 0.000 0.507 36 L N 3.029 124.253 121.223 0.002 0.000 2.265 36 L HA -0.240 4.106 4.340 0.009 0.000 0.215 36 L C 1.146 178.020 176.870 0.007 0.000 1.117 36 L CA 2.164 57.008 54.840 0.006 0.000 0.782 36 L CB -0.256 41.808 42.059 0.008 0.000 0.914 36 L HN 0.103 8.334 8.230 0.001 0.000 0.441 37 T N -0.743 113.814 114.554 0.005 0.000 2.751 37 T HA -0.343 4.009 4.350 0.004 0.000 0.268 37 T C 0.280 174.983 174.700 0.005 0.000 1.045 37 T CA 3.014 65.116 62.100 0.004 0.000 1.142 37 T CB 0.119 68.988 68.868 0.003 0.000 0.851 37 T HN -0.101 8.113 8.240 0.003 0.028 0.474 38 S N -1.180 114.524 115.700 0.005 0.000 3.865 38 S HA 0.126 4.600 4.470 0.007 0.000 0.182 38 S C -1.358 173.247 174.600 0.009 0.000 1.141 38 S CA -0.047 58.157 58.200 0.006 0.000 1.257 38 S CB 1.688 64.891 63.200 0.004 0.000 1.779 38 S HN 0.152 8.306 8.310 0.005 0.158 0.816 39 K N -2.009 118.395 120.400 0.007 0.000 3.017 39 K HA 0.196 4.525 4.320 0.014 0.000 0.178 39 K C -1.814 174.789 176.600 0.004 0.000 1.103 39 K CA -0.448 55.845 56.287 0.010 0.000 1.084 39 K CB 0.256 32.764 32.500 0.013 0.000 0.711 39 K HN -0.019 8.234 8.250 0.005 0.000 0.416 40 K N -0.070 120.330 120.400 -0.001 0.000 2.385 40 K HA 0.666 5.124 4.320 -0.006 -0.142 0.248 40 K C -2.562 174.032 176.600 -0.011 0.000 0.955 40 K CA -1.412 54.872 56.287 -0.005 0.000 0.816 40 K CB 3.629 36.127 32.500 -0.004 0.000 1.250 40 K HN -0.754 7.496 8.250 -0.000 0.000 0.434 41 V N 2.451 122.355 119.914 -0.017 0.000 2.686 41 V HA 0.483 4.592 4.120 -0.019 0.000 0.306 41 V C -2.592 173.491 176.094 -0.019 0.000 1.065 41 V CA -2.247 60.040 62.300 -0.022 0.000 0.894 41 V CB 3.857 35.659 31.823 -0.036 0.000 1.004 41 V HN 0.892 9.072 8.190 -0.016 0.000 0.424 42 T N 11.174 125.718 114.554 -0.016 0.000 2.788 42 T HA 0.431 4.930 4.350 -0.013 -0.157 0.296 42 T C -1.180 173.511 174.700 -0.015 0.000 1.009 42 T CA -0.277 61.815 62.100 -0.013 0.000 0.949 42 T CB 0.631 69.493 68.868 -0.010 0.000 0.946 42 T HN 0.800 8.915 8.240 -0.016 0.115 0.453 43 I N 8.179 128.739 120.570 -0.016 0.000 2.353 43 I HA 0.303 4.464 4.170 -0.015 0.000 0.293 43 I C -1.129 174.981 176.117 -0.012 0.000 0.992 43 I CA -1.864 59.426 61.300 -0.015 0.000 1.268 43 I CB 0.888 38.876 38.000 -0.018 0.000 1.387 43 I HN 1.115 9.211 8.210 -0.015 0.105 0.478 44 T N 10.113 124.661 114.554 -0.010 0.000 2.977 44 T HA 0.758 5.311 4.350 -0.007 -0.208 0.346 44 T C -0.935 173.761 174.700 -0.007 0.000 1.140 44 T CA -0.516 61.579 62.100 -0.008 0.000 1.040 44 T CB 0.306 69.170 68.868 -0.007 0.000 1.046 44 T HN 1.039 9.174 8.240 -0.010 0.099 0.494 45 S N 5.859 121.555 115.700 -0.007 0.000 2.752 45 S HA 0.422 4.888 4.470 -0.006 0.000 0.284 45 S C -1.612 172.985 174.600 -0.005 0.000 1.189 45 S CA -1.300 56.896 58.200 -0.006 0.000 0.835 45 S CB 2.327 65.523 63.200 -0.007 0.000 1.192 45 S HN -0.012 8.294 8.310 -0.007 0.000 0.506 46 A N -0.471 122.346 122.820 -0.005 0.000 1.956 46 A HA 0.208 4.526 4.320 -0.004 0.000 0.212 46 A C -0.468 177.113 177.584 -0.004 0.000 1.188 46 A CA 1.579 53.613 52.037 -0.004 0.000 0.675 46 A CB 0.682 19.680 19.000 -0.003 0.000 0.845 46 A HN 0.591 8.738 8.150 -0.005 0.000 0.455 47 L N -5.218 116.003 121.223 -0.005 0.000 2.341 47 L HA 0.407 4.744 4.340 -0.005 0.000 0.278 47 L C -0.710 176.157 176.870 -0.006 0.000 1.005 47 L CA -0.857 53.980 54.840 -0.005 0.000 0.818 47 L CB 1.221 43.277 42.059 -0.004 0.000 1.259 47 L HN -0.664 7.563 8.230 -0.005 0.000 0.418 48 G N 2.641 111.437 108.800 -0.007 0.000 3.584 48 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.152 48 G HA3 -0.032 3.922 3.960 -0.010 0.000 0.152 48 G C -0.140 174.754 174.900 -0.010 0.000 1.298 48 G CA 1.065 46.159 45.100 -0.010 0.000 0.935 48 G HN 0.004 8.290 8.290 -0.006 0.000 0.516 49 E N 2.194 122.389 120.200 -0.009 0.000 2.065 49 E HA -0.433 3.911 4.350 -0.010 0.000 0.201 49 E C 1.668 178.264 176.600 -0.007 0.000 1.016 49 E CA 3.372 59.767 56.400 -0.008 0.000 0.818 49 E CB -0.623 29.073 29.700 -0.006 0.000 0.749 49 E HN 0.270 8.625 8.360 -0.008 0.000 0.453 50 E N -1.811 118.386 120.200 -0.005 0.000 2.033 50 E HA -0.419 3.929 4.350 -0.003 0.000 0.199 50 E C 2.427 179.025 176.600 -0.004 0.000 1.011 50 E CA 3.600 59.997 56.400 -0.004 0.000 0.815 50 E CB -0.411 29.287 29.700 -0.003 0.000 0.755 50 E HN 0.202 8.559 8.360 -0.005 0.000 0.451 51 Q N -1.235 118.562 119.800 -0.006 0.000 2.083 51 Q HA -0.265 4.073 4.340 -0.004 0.000 0.198 51 Q C 2.601 178.596 176.000 -0.008 0.000 0.969 51 Q CA 3.083 58.882 55.803 -0.006 0.000 0.838 51 Q CB -0.273 28.461 28.738 -0.006 0.000 0.900 51 Q HN -0.464 7.802 8.270 -0.006 0.000 0.436 52 L N -0.249 120.966 121.223 -0.013 0.000 1.997 52 L HA -0.546 3.779 4.340 -0.024 0.000 0.216 52 L C 2.181 179.043 176.870 -0.013 0.000 1.074 52 L CA 3.363 58.191 54.840 -0.019 0.000 0.763 52 L CB -0.541 41.505 42.059 -0.023 0.000 0.890 52 L HN 0.607 8.722 8.230 -0.012 0.107 0.434 53 R N -1.990 118.506 120.500 -0.008 0.000 2.143 53 R HA -0.463 3.876 4.340 -0.001 0.000 0.239 53 R C 2.514 178.816 176.300 0.003 0.000 1.126 53 R CA 3.462 59.561 56.100 -0.002 0.000 0.927 53 R CB -0.590 29.709 30.300 -0.000 0.000 0.860 53 R HN 0.271 8.430 8.270 -0.008 0.105 0.433 54 T N 0.859 115.414 114.554 0.002 0.000 2.770 54 T HA -0.314 4.041 4.350 0.008 0.000 0.263 54 T C 1.838 176.543 174.700 0.008 0.000 1.039 54 T CA 4.138 66.242 62.100 0.006 0.000 1.142 54 T CB -0.288 68.582 68.868 0.004 0.000 0.868 54 T HN -0.713 7.527 8.240 -0.000 0.000 0.435 55 A N 1.889 124.710 122.820 0.003 0.000 1.845 55 A HA -0.273 4.052 4.320 0.008 0.000 0.215 55 A C 2.098 179.687 177.584 0.009 0.000 1.195 55 A CA 3.097 55.136 52.037 0.003 0.000 0.616 55 A CB -0.887 18.109 19.000 -0.006 0.000 0.832 55 A HN 0.297 8.446 8.150 -0.002 0.000 0.443 56 I N -1.010 119.558 120.570 -0.004 0.000 2.087 56 I HA -0.676 3.486 4.170 -0.013 0.000 0.240 56 I C 1.993 178.143 176.117 0.055 0.000 1.054 56 I CA 4.007 65.309 61.300 0.004 0.000 1.311 56 I CB -0.303 37.682 38.000 -0.024 0.000 1.024 56 I HN 0.106 8.200 8.210 -0.013 0.108 0.402 57 A N -1.466 121.377 122.820 0.037 0.000 1.940 57 A HA -0.388 3.963 4.320 0.051 0.000 0.219 57 A C 1.995 179.605 177.584 0.042 0.000 1.176 57 A CA 2.927 54.988 52.037 0.041 0.000 0.631 57 A CB -0.814 18.200 19.000 0.024 0.000 0.814 57 A HN -0.041 8.122 8.150 0.021 0.000 0.446 58 S N -1.987 113.735 115.700 0.036 0.000 2.400 58 S HA -0.218 4.267 4.470 0.025 0.000 0.232 58 S C 1.341 175.968 174.600 0.045 0.000 1.025 58 S CA 2.474 60.693 58.200 0.032 0.000 0.993 58 S CB 0.092 63.306 63.200 0.025 0.000 0.808 58 S HN -0.036 8.181 8.310 0.030 0.111 0.478 59 A N -0.649 122.219 122.820 0.079 0.000 1.911 59 A HA -0.024 4.338 4.320 0.069 0.000 0.212 59 A C -0.020 177.615 177.584 0.086 0.000 1.189 59 A CA 0.551 52.655 52.037 0.111 0.000 0.639 59 A CB 1.383 20.517 19.000 0.223 0.000 0.839 59 A HN -0.482 7.571 8.150 0.087 0.150 0.449 60 G N -0.334 108.536 108.800 0.117 0.000 2.756 60 G HA2 -0.362 3.637 3.960 0.065 0.000 0.272 60 G HA3 -0.362 3.606 3.960 0.013 0.000 0.272 60 G C -1.314 173.612 174.900 0.044 0.000 1.128 60 G CA -0.339 44.797 45.100 0.059 0.000 1.145 60 G HN -0.080 8.122 8.290 0.144 0.174 0.545 61 H N 0.756 119.826 119.070 -0.000 0.000 2.463 61 H HA 0.225 4.781 4.556 -0.000 0.000 0.332 61 H C 0.058 175.386 175.328 -0.000 0.000 1.127 61 H CA -1.047 55.001 56.048 -0.000 0.000 1.238 61 H CB 2.120 31.882 29.762 -0.000 0.000 1.478 61 H HN -0.339 8.098 8.280 0.262 0.000 0.499 62 E N 3.912 124.183 120.200 0.118 0.000 2.545 62 E HA -0.042 4.339 4.350 0.051 0.000 0.271 62 E C -1.187 175.450 176.600 0.062 0.000 1.508 62 E CA -0.849 55.589 56.400 0.064 0.000 1.774 62 E CB -1.923 27.799 29.700 0.036 0.000 1.460 62 E HN 0.369 8.786 8.360 0.095 0.000 0.449 63 V N 1.017 120.971 119.914 0.067 0.000 2.539 63 V HA 0.034 4.275 4.120 0.033 -0.101 0.292 63 V C -0.703 175.403 176.094 0.020 0.000 1.045 63 V CA -1.745 60.577 62.300 0.037 0.000 0.945 63 V CB 2.523 34.356 31.823 0.018 0.000 0.993 63 V HN -0.270 7.874 8.190 0.087 0.099 0.464 64 E N 0.000 120.207 120.200 0.012 0.000 2.725 64 E HA 0.000 4.355 4.350 0.009 0.000 0.291 64 E CA 0.000 56.404 56.400 0.007 0.000 0.976 64 E CB 0.000 29.704 29.700 0.006 0.000 0.812 64 E HN 0.000 8.366 8.360 0.011 0.000 0.440