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 1wx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEV LVKTLDSQTR TFIVGAQMNV KEFKEHIAAS VSIPSEKQRL DATA SEQUENCE IYQGRVLQDD KKLQEYNVGG KVIHLVERAP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 S N 0.467 116.187 115.700 0.034 0.000 3.416 2 S HA -0.074 4.415 4.470 0.031 0.000 0.534 2 S C -1.381 173.235 174.600 0.026 0.000 0.664 2 S CA -0.010 58.211 58.200 0.035 0.000 1.377 2 S CB 0.251 63.481 63.200 0.050 0.000 1.037 2 S HN -0.085 8.244 8.310 0.032 0.000 0.845 3 S N 2.056 117.768 115.700 0.021 0.000 2.718 3 S HA 0.111 4.591 4.470 0.017 0.000 0.300 3 S C -0.168 174.441 174.600 0.015 0.000 1.117 3 S CA -0.277 57.933 58.200 0.016 0.000 1.002 3 S CB 1.155 64.363 63.200 0.013 0.000 1.092 3 S HN -0.026 8.295 8.310 0.019 0.000 0.542 4 G N 1.129 109.936 108.800 0.013 0.000 2.915 4 G HA2 -0.183 3.782 3.960 0.010 0.000 0.686 4 G HA3 -0.183 3.783 3.960 0.010 0.000 0.686 4 G C -0.416 174.492 174.900 0.013 0.000 1.414 4 G CA -0.479 44.628 45.100 0.011 0.000 1.053 4 G HN -0.087 8.210 8.290 0.012 0.000 0.598 5 S N 2.689 118.396 115.700 0.012 0.000 3.869 5 S HA 0.014 4.494 4.470 0.017 0.000 0.241 5 S C -1.011 173.597 174.600 0.012 0.000 1.363 5 S CA 0.008 58.216 58.200 0.014 0.000 0.894 5 S CB -0.070 63.137 63.200 0.012 0.000 1.519 5 S HN 0.089 8.405 8.310 0.010 0.000 0.470 6 S N 5.783 121.491 115.700 0.014 0.000 2.789 6 S HA 0.247 4.722 4.470 0.010 0.000 0.286 6 S C -1.292 173.316 174.600 0.014 0.000 1.153 6 S CA 0.394 58.600 58.200 0.011 0.000 1.084 6 S CB 0.525 63.729 63.200 0.007 0.000 1.036 6 S HN -0.257 8.034 8.310 0.017 0.029 0.484 7 G N 2.257 111.066 108.800 0.015 0.000 2.336 7 G HA2 0.015 3.981 3.960 0.011 0.000 0.300 7 G HA3 0.015 3.991 3.960 0.027 0.000 0.300 7 G C -2.757 172.156 174.900 0.022 0.000 1.375 7 G CA 0.487 45.598 45.100 0.019 0.000 0.885 7 G HN -0.223 8.074 8.290 0.013 0.000 0.599 8 L N 0.346 121.584 121.223 0.024 0.000 2.309 8 L HA 0.346 4.695 4.340 0.015 0.000 0.282 8 L C -1.593 175.310 176.870 0.054 0.000 1.036 8 L CA -0.870 53.982 54.840 0.020 0.000 0.806 8 L CB 2.923 44.976 42.059 -0.010 0.000 1.220 8 L HN 0.131 8.376 8.230 0.025 0.000 0.429 9 E N 5.079 125.310 120.200 0.052 0.000 2.249 9 E HA 0.660 5.301 4.350 0.132 -0.212 0.280 9 E C -1.054 175.602 176.600 0.093 0.000 1.016 9 E CA -1.361 55.092 56.400 0.088 0.000 0.830 9 E CB 1.812 31.547 29.700 0.059 0.000 1.081 9 E HN 0.300 8.679 8.360 0.032 0.000 0.395 10 V N 6.088 126.121 119.914 0.198 0.000 2.612 10 V HA 0.332 4.510 4.120 0.098 0.000 0.301 10 V C -1.602 174.710 176.094 0.363 0.000 1.059 10 V CA -1.087 61.345 62.300 0.220 0.000 0.886 10 V CB 3.005 34.889 31.823 0.101 0.000 1.007 10 V HN 1.021 9.336 8.190 0.283 0.045 0.426 11 L N 6.785 128.141 121.223 0.221 0.000 2.352 11 L HA 0.624 5.206 4.340 0.137 -0.159 0.269 11 L C -0.574 176.438 176.870 0.235 0.000 1.034 11 L CA -1.595 53.347 54.840 0.169 0.000 0.806 11 L CB 2.441 44.529 42.059 0.049 0.000 1.244 11 L HN 0.591 8.907 8.230 0.144 0.000 0.447 12 V N -0.072 119.967 119.914 0.208 0.000 2.524 12 V HA 0.185 4.526 4.120 0.140 -0.137 0.297 12 V C -1.661 174.476 176.094 0.072 0.000 1.035 12 V CA -0.627 61.790 62.300 0.196 0.000 0.867 12 V CB 2.340 34.383 31.823 0.366 0.000 1.004 12 V HN -0.003 8.349 8.190 0.124 -0.087 0.426 13 K N 9.552 129.935 120.400 -0.028 0.000 2.334 13 K HA 0.436 4.945 4.320 -0.004 -0.191 0.265 13 K C 0.082 176.701 176.600 0.031 0.000 1.039 13 K CA -1.749 54.513 56.287 -0.041 0.000 0.920 13 K CB 1.548 33.963 32.500 -0.142 0.000 1.160 13 K HN 0.867 9.057 8.250 -0.101 0.000 0.451 14 T N 3.434 118.021 114.554 0.055 0.000 2.715 14 T HA 0.027 4.426 4.350 0.081 0.000 0.320 14 T C 0.687 175.435 174.700 0.080 0.000 1.046 14 T CA -0.744 61.397 62.100 0.069 0.000 0.983 14 T CB 0.950 69.850 68.868 0.053 0.000 1.183 14 T HN -0.392 7.875 8.240 0.046 0.000 0.522 15 L N -1.404 119.857 121.223 0.064 0.000 2.939 15 L HA 0.096 4.478 4.340 0.070 0.000 0.239 15 L C -0.883 176.010 176.870 0.038 0.000 1.325 15 L CA 0.846 55.719 54.840 0.055 0.000 1.170 15 L CB -1.205 40.879 42.059 0.041 0.000 1.538 15 L HN 0.327 8.589 8.230 0.054 0.000 0.452 16 D N -0.082 120.342 120.400 0.039 0.000 3.091 16 D HA 0.061 4.715 4.640 0.024 0.000 0.306 16 D C -0.854 175.460 176.300 0.024 0.000 1.660 16 D CA 0.040 54.056 54.000 0.027 0.000 0.795 16 D CB 0.024 40.836 40.800 0.021 0.000 1.331 16 D HN -0.683 7.618 8.370 0.047 0.097 0.490 17 S N -0.298 115.422 115.700 0.032 0.000 3.275 17 S HA -0.369 4.121 4.470 0.033 0.000 0.385 17 S C -1.211 173.397 174.600 0.014 0.000 0.887 17 S CA 1.447 59.663 58.200 0.025 0.000 1.346 17 S CB -0.611 62.601 63.200 0.020 0.000 0.955 17 S HN -0.239 8.098 8.310 0.044 0.000 0.587 18 Q N 2.879 122.687 119.800 0.013 0.000 3.147 18 Q HA 0.138 4.475 4.340 -0.004 0.000 0.224 18 Q C -1.410 174.588 176.000 -0.003 0.000 0.901 18 Q CA -0.784 55.021 55.803 0.004 0.000 0.729 18 Q CB 2.726 31.470 28.738 0.011 0.000 1.363 18 Q HN -0.152 8.130 8.270 0.020 0.000 0.467 19 T N 5.383 119.924 114.554 -0.021 0.000 2.794 19 T HA 0.203 4.685 4.350 -0.019 -0.143 0.296 19 T C 0.080 174.730 174.700 -0.082 0.000 0.949 19 T CA 0.586 62.664 62.100 -0.036 0.000 1.101 19 T CB 0.325 69.171 68.868 -0.037 0.000 0.905 19 T HN 0.067 8.295 8.240 -0.021 0.000 0.516 20 R N 7.008 127.433 120.500 -0.124 0.000 2.451 20 R HA 0.271 4.436 4.340 -0.293 0.000 0.307 20 R C -0.898 175.044 176.300 -0.597 0.000 0.965 20 R CA -1.321 54.562 56.100 -0.362 0.000 0.865 20 R CB 2.761 32.811 30.300 -0.417 0.000 1.174 20 R HN -0.132 8.189 8.270 -0.048 -0.080 0.455 21 T N 6.246 120.513 114.554 -0.479 0.000 2.884 21 T HA -0.107 4.276 4.350 -0.150 -0.123 0.298 21 T C -0.974 173.413 174.700 -0.523 0.000 0.998 21 T CA 1.742 63.648 62.100 -0.324 0.000 1.124 21 T CB 0.623 69.404 68.868 -0.146 0.000 0.931 21 T HN 0.310 8.337 8.240 -0.356 0.000 0.531 22 F N 5.310 125.346 119.950 0.143 0.000 2.556 22 F HA 0.185 4.798 4.527 0.144 0.000 0.314 22 F C -1.794 174.133 175.800 0.211 0.000 1.106 22 F CA -1.146 56.971 58.000 0.195 0.000 0.911 22 F CB 4.042 43.210 39.000 0.281 0.000 1.190 22 F HN 0.626 9.020 8.300 0.226 0.041 0.448 23 I N 4.314 125.107 120.570 0.372 0.000 2.371 23 I HA 0.659 5.171 4.170 0.199 -0.223 0.282 23 I C -0.839 175.386 176.117 0.179 0.000 1.031 23 I CA -1.807 59.627 61.300 0.223 0.000 1.180 23 I CB 0.008 38.091 38.000 0.137 0.000 1.336 23 I HN 0.341 8.793 8.210 0.404 0.000 0.467 24 V N 2.293 122.305 119.914 0.163 0.000 3.074 24 V HA 0.578 4.667 4.120 -0.052 0.000 0.314 24 V C -0.963 175.148 176.094 0.027 0.000 1.117 24 V CA -3.640 58.696 62.300 0.061 0.000 1.014 24 V CB 2.888 34.822 31.823 0.185 0.000 1.057 24 V HN 0.277 8.578 8.190 0.184 0.000 0.438 25 G N -1.541 107.253 108.800 -0.010 0.000 2.334 25 G HA2 -0.101 3.855 3.960 -0.008 0.000 0.261 25 G HA3 -0.101 3.848 3.960 -0.018 0.000 0.261 25 G C 0.445 175.337 174.900 -0.013 0.000 1.257 25 G CA -0.273 44.821 45.100 -0.011 0.000 0.935 25 G HN 0.304 8.569 8.290 -0.041 0.000 0.480 26 A N 5.802 128.612 122.820 -0.018 0.000 1.997 26 A HA -0.432 3.861 4.320 -0.044 0.000 0.221 26 A C 1.938 179.502 177.584 -0.034 0.000 1.172 26 A CA 2.918 54.936 52.037 -0.032 0.000 0.645 26 A CB -0.618 18.365 19.000 -0.028 0.000 0.813 26 A HN 0.633 8.776 8.150 -0.012 0.000 0.454 27 Q N -3.803 115.983 119.800 -0.024 0.000 2.079 27 Q HA -0.226 4.097 4.340 -0.027 0.000 0.200 27 Q C 1.066 177.056 176.000 -0.017 0.000 0.974 27 Q CA 1.093 56.883 55.803 -0.022 0.000 0.840 27 Q CB -0.263 28.465 28.738 -0.017 0.000 0.898 27 Q HN 0.072 8.313 8.270 -0.020 0.017 0.430 28 M N 0.515 120.110 119.600 -0.009 0.000 2.193 28 M HA -0.343 4.143 4.480 0.010 0.000 0.332 28 M C -1.555 174.752 176.300 0.012 0.000 1.044 28 M CA 1.492 56.798 55.300 0.010 0.000 0.967 28 M CB 1.081 33.701 32.600 0.032 0.000 1.631 28 M HN -0.122 8.050 8.290 -0.011 0.112 0.454 29 N N 0.208 118.928 118.700 0.034 0.000 2.478 29 N HA 0.087 4.838 4.740 0.019 0.000 0.275 29 N C 0.679 176.238 175.510 0.082 0.000 1.221 29 N CA -1.105 51.969 53.050 0.040 0.000 0.979 29 N CB 1.191 39.701 38.487 0.038 0.000 1.202 29 N HN -0.171 8.234 8.380 0.042 0.000 0.564 30 V N 1.172 121.139 119.914 0.088 0.000 2.255 30 V HA -0.448 3.731 4.120 0.100 0.000 0.247 30 V C 1.368 177.556 176.094 0.157 0.000 1.051 30 V CA 5.002 67.375 62.300 0.121 0.000 1.018 30 V CB -0.069 31.828 31.823 0.124 0.000 0.641 30 V HN 0.797 8.925 8.190 0.085 0.113 0.445 31 K N 0.022 120.485 120.400 0.105 0.000 1.988 31 K HA -0.576 3.789 4.320 0.075 0.000 0.221 31 K C 1.681 178.333 176.600 0.087 0.000 1.053 31 K CA 4.337 60.673 56.287 0.081 0.000 0.959 31 K CB -0.245 32.287 32.500 0.054 0.000 0.728 31 K HN -0.622 7.681 8.250 0.088 0.000 0.447 32 E N -0.783 119.467 120.200 0.084 0.000 2.055 32 E HA -0.420 3.959 4.350 0.049 0.000 0.209 32 E C 2.435 179.101 176.600 0.109 0.000 1.036 32 E CA 2.915 59.361 56.400 0.077 0.000 0.849 32 E CB -0.415 29.324 29.700 0.066 0.000 0.767 32 E HN -0.159 8.369 8.360 0.073 -0.124 0.461 33 F N 0.334 120.279 119.950 -0.009 0.000 2.085 33 F HA -0.389 4.139 4.527 0.002 0.000 0.299 33 F C 1.688 177.463 175.800 -0.042 0.000 1.096 33 F CA 3.327 61.317 58.000 -0.016 0.000 1.227 33 F CB -0.025 38.959 39.000 -0.025 0.000 0.983 33 F HN -0.016 8.452 8.300 0.280 0.000 0.482 34 K N -2.424 117.987 120.400 0.018 0.000 2.063 34 K HA -0.427 3.768 4.320 -0.209 0.000 0.208 34 K C 2.622 179.131 176.600 -0.152 0.000 1.048 34 K CA 3.548 59.775 56.287 -0.100 0.000 0.928 34 K CB -0.442 32.063 32.500 0.009 0.000 0.713 34 K HN 0.012 8.268 8.250 0.166 0.093 0.442 35 E N -1.833 118.324 120.200 -0.070 0.000 2.150 35 E HA -0.295 4.013 4.350 -0.070 0.000 0.193 35 E C 1.837 178.383 176.600 -0.090 0.000 0.985 35 E CA 2.561 58.925 56.400 -0.061 0.000 0.814 35 E CB -0.180 29.513 29.700 -0.011 0.000 0.752 35 E HN -0.051 8.199 8.360 -0.015 0.101 0.466 36 H N 0.141 119.073 119.070 -0.230 0.000 2.276 36 H HA -0.155 4.300 4.556 -0.168 0.000 0.301 36 H C 2.679 177.771 175.328 -0.394 0.000 1.073 36 H CA 3.245 59.130 56.048 -0.271 0.000 1.311 36 H CB 0.475 30.075 29.762 -0.270 0.000 1.379 36 H HN -0.183 7.946 8.280 -0.041 0.127 0.494 37 I N -3.066 117.047 120.570 -0.762 0.000 2.493 37 I HA -0.338 3.218 4.170 -1.024 0.000 0.254 37 I C 1.406 177.239 176.117 -0.474 0.000 1.160 37 I CA 2.729 63.470 61.300 -0.932 0.000 1.445 37 I CB -0.460 36.686 38.000 -1.424 0.000 1.086 37 I HN 0.367 8.107 8.210 -0.783 0.000 0.433 38 A N -0.044 122.572 122.820 -0.340 0.000 2.009 38 A HA -0.410 3.937 4.320 -0.166 -0.126 0.222 38 A C 1.206 178.695 177.584 -0.158 0.000 1.175 38 A CA 2.880 54.801 52.037 -0.193 0.000 0.651 38 A CB -0.939 17.981 19.000 -0.133 0.000 0.815 38 A HN 0.601 8.328 8.150 -0.345 0.216 0.459 39 A N -2.689 120.014 122.820 -0.197 0.000 1.841 39 A HA -0.320 3.940 4.320 -0.101 0.000 0.214 39 A C 2.240 179.758 177.584 -0.110 0.000 1.195 39 A CA 2.779 54.730 52.037 -0.142 0.000 0.611 39 A CB -0.752 18.150 19.000 -0.164 0.000 0.835 39 A HN -0.421 7.437 8.150 -0.271 0.130 0.443 40 S N -0.862 114.761 115.700 -0.128 0.000 2.344 40 S HA -0.286 4.174 4.470 -0.016 0.000 0.217 40 S C 2.217 176.810 174.600 -0.011 0.000 1.033 40 S CA 3.546 61.732 58.200 -0.025 0.000 1.017 40 S CB -0.144 63.125 63.200 0.115 0.000 0.941 40 S HN -0.734 7.388 8.310 -0.221 0.055 0.430 41 V N -4.830 115.064 119.914 -0.034 0.000 2.453 41 V HA -0.320 3.813 4.120 0.023 0.000 0.252 41 V C 0.541 176.618 176.094 -0.028 0.000 1.068 41 V CA 2.455 64.744 62.300 -0.018 0.000 1.070 41 V CB -0.126 31.668 31.823 -0.048 0.000 0.664 41 V HN 0.011 8.049 8.190 -0.098 0.093 0.461 42 S N -2.784 112.885 115.700 -0.051 0.000 3.171 42 S HA -0.296 4.282 4.470 -0.049 -0.138 0.279 42 S C -1.227 173.351 174.600 -0.037 0.000 1.294 42 S CA 1.365 59.540 58.200 -0.041 0.000 1.077 42 S CB -0.390 62.796 63.200 -0.024 0.000 1.298 42 S HN -0.253 7.793 8.310 -0.078 0.217 0.666 43 I N 0.527 121.070 120.570 -0.046 0.000 2.493 43 I HA 0.369 4.523 4.170 -0.026 0.000 0.298 43 I C -2.228 173.861 176.117 -0.046 0.000 0.998 43 I CA -3.243 58.035 61.300 -0.036 0.000 1.137 43 I CB 2.467 40.452 38.000 -0.025 0.000 1.310 43 I HN -0.955 7.175 8.210 -0.062 0.043 0.445 44 P HA 0.355 4.753 4.420 -0.037 0.000 0.278 44 P C 0.608 177.894 177.300 -0.024 0.000 1.238 44 P CA -0.756 62.327 63.100 -0.029 0.000 0.794 44 P CB 1.104 32.792 31.700 -0.018 0.000 0.955 45 S N 3.697 119.382 115.700 -0.025 0.000 2.369 45 S HA -0.432 4.027 4.470 -0.018 0.000 0.225 45 S C 1.381 175.981 174.600 0.000 0.000 1.043 45 S CA 3.358 61.551 58.200 -0.012 0.000 1.074 45 S CB -0.346 62.852 63.200 -0.004 0.000 0.962 45 S HN 0.387 8.680 8.310 -0.028 0.000 0.433 46 E N -0.918 119.283 120.200 0.001 0.000 2.284 46 E HA -0.314 4.041 4.350 0.010 0.000 0.200 46 E C 0.252 176.855 176.600 0.005 0.000 1.008 46 E CA 2.006 58.409 56.400 0.005 0.000 0.829 46 E CB -1.034 28.668 29.700 0.003 0.000 0.744 46 E HN 0.388 8.747 8.360 -0.002 0.000 0.491 47 K N -3.151 117.250 120.400 0.001 0.000 2.308 47 K HA 0.016 4.339 4.320 0.004 0.000 0.197 47 K C 1.059 177.662 176.600 0.005 0.000 1.049 47 K CA 0.206 56.494 56.287 0.002 0.000 0.991 47 K CB 0.979 33.477 32.500 -0.003 0.000 0.836 47 K HN -0.235 7.820 8.250 -0.004 0.192 0.500 48 Q N -0.842 118.959 119.800 0.003 0.000 2.407 48 Q HA -0.067 4.433 4.340 0.010 -0.153 0.214 48 Q C -0.359 175.654 176.000 0.022 0.000 1.043 48 Q CA 0.632 56.440 55.803 0.009 0.000 0.983 48 Q CB 1.159 29.895 28.738 -0.003 0.000 1.211 48 Q HN -0.189 7.840 8.270 -0.003 0.240 0.564 49 R N -0.693 119.826 120.500 0.033 0.000 3.118 49 R HA 0.062 4.423 4.340 0.036 0.000 0.215 49 R C -1.804 174.524 176.300 0.046 0.000 1.651 49 R CA -0.240 55.882 56.100 0.036 0.000 1.020 49 R CB 0.663 30.981 30.300 0.030 0.000 1.526 49 R HN 0.134 8.426 8.270 0.038 0.000 0.485 50 L N 3.704 124.958 121.223 0.051 0.000 2.559 50 L HA -0.118 4.274 4.340 0.085 0.000 0.274 50 L C -1.347 175.537 176.870 0.022 0.000 1.205 50 L CA 0.988 55.861 54.840 0.054 0.000 0.907 50 L CB 0.074 42.165 42.059 0.053 0.000 1.153 50 L HN 0.182 8.446 8.230 0.057 0.000 0.490 51 I N 1.623 122.236 120.570 0.071 0.000 2.509 51 I HA 0.747 5.131 4.170 0.024 -0.199 0.293 51 I C -1.699 174.511 176.117 0.155 0.000 1.020 51 I CA -1.418 59.927 61.300 0.074 0.000 1.088 51 I CB 3.586 41.627 38.000 0.067 0.000 1.267 51 I HN 0.480 8.639 8.210 0.116 0.121 0.430 52 Y N 6.418 126.688 120.300 -0.051 0.000 2.396 52 Y HA 0.316 4.910 4.550 0.073 0.000 0.332 52 Y C -0.927 174.969 175.900 -0.006 0.000 1.034 52 Y CA -0.231 57.857 58.100 -0.020 0.000 1.057 52 Y CB 3.827 42.210 38.460 -0.128 0.000 1.220 52 Y HN 0.722 8.962 8.280 0.101 0.101 0.440 53 Q N 6.852 126.459 119.800 -0.322 0.000 2.489 53 Q HA -0.359 3.826 4.340 -0.258 0.000 0.259 53 Q C -0.612 175.352 176.000 -0.059 0.000 0.934 53 Q CA 0.896 56.587 55.803 -0.186 0.000 1.131 53 Q CB -1.253 27.463 28.738 -0.036 0.000 1.472 53 Q HN 0.818 8.787 8.270 -0.501 0.000 0.560 54 G N -5.398 103.366 108.800 -0.060 0.000 2.147 54 G HA2 -0.281 3.647 3.960 -0.054 0.000 0.244 54 G HA3 -0.281 3.654 3.960 -0.042 0.000 0.244 54 G C -0.886 174.017 174.900 0.005 0.000 1.005 54 G CA 0.225 45.303 45.100 -0.037 0.000 0.713 54 G HN 0.150 8.367 8.290 -0.076 0.028 0.515 55 R N -1.231 119.289 120.500 0.033 0.000 2.803 55 R HA 0.295 4.661 4.340 0.042 0.000 0.276 55 R C -1.735 174.585 176.300 0.033 0.000 0.978 55 R CA -1.592 54.540 56.100 0.052 0.000 0.939 55 R CB 3.573 33.932 30.300 0.099 0.000 1.179 55 R HN -0.430 7.708 8.270 0.043 0.158 0.472 56 V N 4.861 124.796 119.914 0.034 0.000 2.368 56 V HA 0.104 4.346 4.120 0.006 -0.119 0.266 56 V C -1.011 175.090 176.094 0.011 0.000 1.045 56 V CA -0.776 61.536 62.300 0.020 0.000 0.899 56 V CB 0.699 32.541 31.823 0.031 0.000 1.006 56 V HN 0.353 8.571 8.190 0.047 0.000 0.470 57 L N 8.226 129.392 121.223 -0.095 0.000 2.559 57 L HA -0.291 3.904 4.340 -0.241 0.000 0.274 57 L C -0.061 176.859 176.870 0.084 0.000 1.205 57 L CA 1.180 55.903 54.840 -0.195 0.000 0.907 57 L CB -0.691 41.065 42.059 -0.506 0.000 1.153 57 L HN 0.336 8.501 8.230 -0.109 0.000 0.490 58 Q N 3.721 123.688 119.800 0.278 0.000 2.392 58 Q HA -0.121 4.293 4.340 0.122 0.000 0.262 58 Q C -0.004 176.088 176.000 0.153 0.000 1.003 58 Q CA 0.161 56.074 55.803 0.182 0.000 0.888 58 Q CB 0.855 29.688 28.738 0.157 0.000 1.260 58 Q HN 0.717 9.326 8.270 0.564 0.000 0.435 59 D N 1.770 122.227 120.400 0.094 0.000 2.084 59 D HA -0.364 4.328 4.640 0.087 0.000 0.196 59 D C 1.690 178.031 176.300 0.069 0.000 0.985 59 D CA 3.639 57.686 54.000 0.077 0.000 0.826 59 D CB -0.246 40.587 40.800 0.054 0.000 0.978 59 D HN 0.231 8.648 8.370 0.077 0.000 0.456 60 D N -0.628 119.802 120.400 0.051 0.000 2.221 60 D HA -0.216 4.439 4.640 0.026 0.000 0.204 60 D C 0.008 176.321 176.300 0.022 0.000 0.982 60 D CA 1.594 55.612 54.000 0.029 0.000 0.857 60 D CB -0.361 40.449 40.800 0.016 0.000 0.934 60 D HN 0.199 8.599 8.370 0.049 0.000 0.475 61 K N -2.312 118.113 120.400 0.042 0.000 2.187 61 K HA -0.140 4.140 4.320 -0.067 0.000 0.247 61 K C -0.951 175.672 176.600 0.040 0.000 1.019 61 K CA 0.656 56.946 56.287 0.003 0.000 0.893 61 K CB 0.948 33.451 32.500 0.004 0.000 1.025 61 K HN -0.053 8.116 8.250 0.076 0.127 0.500 62 K N -1.618 118.766 120.400 -0.026 0.000 2.281 62 K HA 0.150 4.569 4.320 0.024 -0.085 0.242 62 K C 0.899 177.522 176.600 0.039 0.000 0.971 62 K CA -1.083 55.201 56.287 -0.004 0.000 0.834 62 K CB 1.973 34.448 32.500 -0.043 0.000 1.181 62 K HN -0.023 8.145 8.250 -0.137 0.000 0.435 63 L N 0.903 122.110 121.223 -0.027 0.000 1.970 63 L HA -0.347 3.995 4.340 0.003 0.000 0.212 63 L C 2.032 178.871 176.870 -0.052 0.000 1.071 63 L CA 3.114 57.904 54.840 -0.084 0.000 0.751 63 L CB -1.562 40.301 42.059 -0.328 0.000 0.889 63 L HN 0.560 8.745 8.230 -0.075 0.000 0.432 64 Q N -0.181 119.570 119.800 -0.082 0.000 2.082 64 Q HA -0.596 3.698 4.340 -0.077 0.000 0.211 64 Q C 2.176 178.123 176.000 -0.089 0.000 1.002 64 Q CA 3.565 59.322 55.803 -0.077 0.000 0.868 64 Q CB -0.303 28.395 28.738 -0.066 0.000 0.931 64 Q HN -0.165 8.052 8.270 -0.089 0.000 0.414 65 E N -2.286 117.839 120.200 -0.126 0.000 2.108 65 E HA -0.321 3.929 4.350 -0.167 0.000 0.203 65 E C 2.052 178.501 176.600 -0.251 0.000 1.022 65 E CA 2.784 59.052 56.400 -0.219 0.000 0.823 65 E CB -0.477 29.023 29.700 -0.333 0.000 0.744 65 E HN 0.441 8.733 8.360 -0.113 0.000 0.456 66 Y N -3.876 116.330 120.300 -0.157 0.000 2.314 66 Y HA -0.114 4.336 4.550 -0.166 0.000 0.293 66 Y C 0.062 175.805 175.900 -0.261 0.000 1.129 66 Y CA 1.173 59.139 58.100 -0.223 0.000 1.201 66 Y CB 0.673 38.944 38.460 -0.315 0.000 0.999 66 Y HN -0.477 7.690 8.280 -0.053 0.081 0.541 67 N N -3.259 115.397 118.700 -0.073 0.000 2.929 67 N HA -0.307 4.434 4.740 -0.074 -0.046 0.246 67 N C -0.939 174.480 175.510 -0.152 0.000 1.111 67 N CA 0.682 53.676 53.050 -0.093 0.000 0.679 67 N CB -1.758 36.695 38.487 -0.057 0.000 1.008 67 N HN -0.039 8.088 8.380 -0.054 0.220 0.559 68 V N -7.803 111.992 119.914 -0.199 0.000 3.499 68 V HA 0.211 4.193 4.120 -0.229 0.000 0.308 68 V C 0.116 176.157 176.094 -0.088 0.000 1.319 68 V CA -1.360 60.811 62.300 -0.214 0.000 1.194 68 V CB -0.162 31.479 31.823 -0.303 0.000 1.072 68 V HN -1.074 7.015 8.190 -0.168 0.000 0.426 69 G N 0.569 109.331 108.800 -0.063 0.000 2.298 69 G HA2 -0.326 3.831 3.960 -0.030 0.000 0.263 69 G HA3 -0.326 3.620 3.960 -0.023 0.000 0.263 69 G C 0.327 175.231 174.900 0.007 0.000 1.229 69 G CA 0.230 45.314 45.100 -0.026 0.000 0.976 69 G HN -0.419 7.727 8.290 -0.071 0.101 0.459 70 G N 4.688 113.501 108.800 0.022 0.000 2.180 70 G HA2 -0.473 3.690 3.960 0.037 0.000 0.263 70 G HA3 -0.473 3.503 3.960 0.027 0.000 0.263 70 G C -0.436 174.491 174.900 0.044 0.000 0.989 70 G CA 0.048 45.168 45.100 0.033 0.000 0.692 70 G HN 0.805 8.949 8.290 0.027 0.162 0.526 71 K N -0.783 119.651 120.400 0.056 0.000 2.109 71 K HA 0.320 4.696 4.320 0.094 0.000 0.243 71 K C -1.392 175.264 176.600 0.093 0.000 1.006 71 K CA -1.610 54.738 56.287 0.102 0.000 0.917 71 K CB 1.918 34.525 32.500 0.178 0.000 1.081 71 K HN -0.167 7.923 8.250 0.037 0.182 0.468 72 V N 1.251 121.217 119.914 0.086 0.000 2.328 72 V HA 0.120 4.251 4.120 0.018 0.000 0.278 72 V C -1.104 174.969 176.094 -0.036 0.000 1.021 72 V CA -0.523 61.776 62.300 -0.001 0.000 0.838 72 V CB -0.318 31.465 31.823 -0.067 0.000 0.999 72 V HN 0.139 8.392 8.190 0.106 0.000 0.447 73 I N 7.151 127.726 120.570 0.008 0.000 2.834 73 I HA 0.021 4.296 4.170 0.174 0.000 0.305 73 I C -1.358 174.666 176.117 -0.156 0.000 1.008 73 I CA -0.665 60.664 61.300 0.049 0.000 1.273 73 I CB 1.825 39.901 38.000 0.127 0.000 1.432 73 I HN 0.252 8.386 8.210 0.056 0.109 0.557 74 H N 3.006 122.129 119.070 0.088 0.000 2.725 74 H HA 0.451 5.212 4.556 0.059 -0.170 0.283 74 H C -0.830 174.531 175.328 0.055 0.000 1.110 74 H CA -1.382 54.699 56.048 0.054 0.000 1.289 74 H CB 0.393 30.164 29.762 0.015 0.000 1.400 74 H HN 0.506 8.909 8.280 0.206 0.000 0.493 75 L N 6.467 127.772 121.223 0.137 0.000 2.326 75 L HA 0.138 4.537 4.340 0.098 0.000 0.278 75 L C -1.667 175.255 176.870 0.086 0.000 1.092 75 L CA -0.952 53.949 54.840 0.102 0.000 0.810 75 L CB 1.759 43.870 42.059 0.087 0.000 1.153 75 L HN 0.421 8.717 8.230 0.109 0.000 0.439 76 V N 0.722 120.674 119.914 0.063 0.000 2.680 76 V HA 0.430 4.579 4.120 0.050 0.000 0.309 76 V C -2.033 174.079 176.094 0.031 0.000 1.052 76 V CA -2.480 59.848 62.300 0.046 0.000 0.908 76 V CB 2.999 34.846 31.823 0.040 0.000 1.001 76 V HN -0.476 7.749 8.190 0.058 0.000 0.431 77 E N 5.413 125.628 120.200 0.024 0.000 2.133 77 E HA 0.158 4.672 4.350 0.013 -0.156 0.274 77 E C -0.456 176.151 176.600 0.012 0.000 0.930 77 E CA -1.847 54.562 56.400 0.015 0.000 0.770 77 E CB 1.314 31.021 29.700 0.012 0.000 1.104 77 E HN 0.202 8.577 8.360 0.025 0.000 0.403 78 R N 5.101 125.607 120.500 0.010 0.000 2.873 78 R HA -0.223 4.122 4.340 0.009 0.000 0.267 78 R C -1.022 175.282 176.300 0.006 0.000 1.009 78 R CA 1.235 57.340 56.100 0.008 0.000 1.152 78 R CB 0.545 30.849 30.300 0.007 0.000 1.047 78 R HN 0.008 8.284 8.270 0.009 0.000 0.470 79 A N -0.105 122.718 122.820 0.005 0.000 3.277 79 A HA -0.155 4.167 4.320 0.004 0.000 0.654 79 A C -2.409 175.178 177.584 0.005 0.000 0.495 79 A CA -0.179 51.860 52.037 0.004 0.000 0.233 79 A CB -0.942 18.060 19.000 0.003 0.000 3.774 79 A HN 0.178 8.332 8.150 0.006 0.000 0.535 80 P HA 0.042 4.465 4.420 0.005 0.000 0.276 80 P C -0.845 176.457 177.300 0.004 0.000 1.264 80 P CA -0.243 62.859 63.100 0.004 0.000 0.769 80 P CB 0.086 31.788 31.700 0.003 0.000 0.840 81 S N 3.974 119.677 115.700 0.005 0.000 2.572 81 S HA -0.061 4.412 4.470 0.004 0.000 0.279 81 S C 0.999 175.602 174.600 0.004 0.000 1.341 81 S CA 0.346 58.549 58.200 0.005 0.000 1.043 81 S CB 0.703 63.908 63.200 0.008 0.000 0.887 81 S HN 0.160 8.474 8.310 0.006 0.000 0.516 82 G N 4.609 113.411 108.800 0.003 0.000 2.444 82 G HA2 0.116 4.078 3.960 0.002 0.000 0.268 82 G HA3 0.116 4.078 3.960 0.002 0.000 0.268 82 G C -1.575 173.327 174.900 0.003 0.000 1.203 82 G CA -1.286 43.815 45.100 0.003 0.000 0.835 82 G HN 0.286 8.578 8.290 0.003 0.000 0.543 83 P HA -0.046 4.376 4.420 0.004 0.000 0.213 83 P C 0.827 178.128 177.300 0.002 0.000 1.169 83 P CA 0.462 63.564 63.100 0.003 0.000 0.885 83 P CB 0.601 32.303 31.700 0.002 0.000 0.779 84 S N -1.733 113.968 115.700 0.002 0.000 2.344 84 S HA -0.102 4.369 4.470 0.001 0.000 0.217 84 S C -0.299 174.301 174.600 0.001 0.000 1.033 84 S CA 0.931 59.131 58.200 0.001 0.000 1.017 84 S CB 0.157 63.358 63.200 0.001 0.000 0.941 84 S HN -0.368 7.943 8.310 0.001 0.000 0.430 85 S N 0.383 116.084 115.700 0.001 0.000 3.471 85 S HA -0.105 4.365 4.470 0.000 0.000 0.577 85 S C -0.671 173.928 174.600 -0.000 0.000 0.626 85 S CA 0.154 58.354 58.200 0.000 0.000 1.399 85 S CB -0.114 63.086 63.200 0.001 0.000 0.984 85 S HN -0.268 8.043 8.310 0.001 0.000 0.905 86 G N 0.000 108.799 108.800 -0.001 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 86 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 86 G HN 0.000 8.289 8.290 -0.001 0.000 0.925