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 1nq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLLTLSDLL TLLRECAGEE ESIDLGGDVE DVAFDALGYD SLALLNTVGR DATA SEQUENCE IERDYGVQLG DDAVEKATTP RALIEMTNAS LTGASPSAGG AARDK 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N 0.865 115.433 114.554 0.022 0.000 2.907 2 T HA 0.095 4.474 4.350 0.048 0.000 0.298 2 T C 0.421 175.213 174.700 0.152 0.000 1.017 2 T CA -0.255 61.879 62.100 0.057 0.000 1.118 2 T CB 0.583 69.466 68.868 0.025 0.000 0.948 2 T HN -0.015 8.210 8.240 -0.026 0.000 0.531 3 L N -1.350 119.950 121.223 0.127 0.000 2.264 3 L HA -0.036 4.385 4.340 0.136 0.000 0.187 3 L C -1.254 175.738 176.870 0.203 0.000 1.080 3 L CA 0.516 55.437 54.840 0.135 0.000 0.886 3 L CB 0.361 42.461 42.059 0.068 0.000 1.271 3 L HN -0.046 8.235 8.230 0.085 0.000 0.552 4 L N -2.807 118.463 121.223 0.079 0.000 2.283 4 L HA 0.407 4.853 4.340 0.175 0.000 0.259 4 L C -0.648 176.233 176.870 0.018 0.000 1.027 4 L CA -1.067 53.791 54.840 0.030 0.000 0.828 4 L CB 3.614 45.528 42.059 -0.242 0.000 1.380 4 L HN -0.649 7.828 8.230 0.032 -0.227 0.425 5 T N -2.542 112.026 114.554 0.023 0.000 2.838 5 T HA 0.375 4.732 4.350 0.013 0.000 0.292 5 T C -0.058 174.651 174.700 0.015 0.000 1.113 5 T CA -1.896 60.217 62.100 0.022 0.000 1.008 5 T CB 2.454 71.346 68.868 0.039 0.000 1.259 5 T HN -0.179 8.243 8.240 0.033 -0.162 0.520 6 L N -0.158 121.076 121.223 0.018 0.000 2.046 6 L HA -0.307 4.046 4.340 0.022 0.000 0.208 6 L C 2.137 179.028 176.870 0.036 0.000 1.077 6 L CA 3.114 57.968 54.840 0.024 0.000 0.747 6 L CB -0.480 41.593 42.059 0.022 0.000 0.896 6 L HN 0.303 8.544 8.230 0.018 0.000 0.432 7 S N -2.023 113.699 115.700 0.037 0.000 2.419 7 S HA -0.403 4.093 4.470 0.043 0.000 0.233 7 S C 1.546 176.176 174.600 0.050 0.000 1.016 7 S CA 3.642 61.868 58.200 0.042 0.000 0.974 7 S CB -0.513 62.710 63.200 0.039 0.000 0.786 7 S HN 0.101 8.430 8.310 0.033 0.000 0.492 8 D N 2.135 122.568 120.400 0.054 0.000 2.087 8 D HA -0.203 4.488 4.640 0.084 0.000 0.201 8 D C 1.834 178.163 176.300 0.048 0.000 0.980 8 D CA 3.088 57.132 54.000 0.073 0.000 0.849 8 D CB -0.416 40.448 40.800 0.106 0.000 1.001 8 D HN -0.710 7.551 8.370 0.048 0.138 0.452 9 L N -0.199 121.033 121.223 0.015 0.000 2.129 9 L HA -0.335 3.987 4.340 -0.029 0.000 0.212 9 L C 2.082 178.969 176.870 0.028 0.000 1.087 9 L CA 3.038 57.877 54.840 -0.001 0.000 0.757 9 L CB -0.004 42.055 42.059 0.000 0.000 0.896 9 L HN -0.574 7.658 8.230 0.003 0.000 0.434 10 L N -2.637 118.620 121.223 0.057 0.000 2.005 10 L HA -0.460 3.954 4.340 0.123 0.000 0.207 10 L C 2.348 179.264 176.870 0.077 0.000 1.072 10 L CA 3.691 58.583 54.840 0.088 0.000 0.744 10 L CB -0.626 41.484 42.059 0.085 0.000 0.895 10 L HN 0.018 8.252 8.230 0.052 0.027 0.433 11 T N 2.283 116.872 114.554 0.060 0.000 2.652 11 T HA -0.415 3.969 4.350 0.058 0.000 0.267 11 T C 2.039 176.764 174.700 0.042 0.000 1.039 11 T CA 4.973 67.105 62.100 0.053 0.000 1.153 11 T CB -0.114 68.783 68.868 0.049 0.000 0.863 11 T HN -0.524 7.750 8.240 0.057 0.000 0.428 12 L N -1.103 120.139 121.223 0.033 0.000 2.129 12 L HA -0.269 4.083 4.340 0.020 0.000 0.212 12 L C 2.052 178.909 176.870 -0.021 0.000 1.087 12 L CA 3.510 58.358 54.840 0.013 0.000 0.757 12 L CB -1.326 40.742 42.059 0.015 0.000 0.896 12 L HN -0.153 8.101 8.230 0.041 0.000 0.434 13 L N -1.299 119.904 121.223 -0.034 0.000 2.072 13 L HA -0.302 3.921 4.340 -0.195 0.000 0.205 13 L C 1.899 178.792 176.870 0.040 0.000 1.079 13 L CA 2.725 57.505 54.840 -0.100 0.000 0.752 13 L CB -0.467 41.495 42.059 -0.163 0.000 0.906 13 L HN -0.476 7.639 8.230 -0.007 0.112 0.436 14 R N 0.195 120.752 120.500 0.095 0.000 2.081 14 R HA -0.410 4.028 4.340 0.164 0.000 0.235 14 R C 2.355 178.697 176.300 0.071 0.000 1.131 14 R CA 3.601 59.767 56.100 0.111 0.000 0.960 14 R CB -0.250 30.103 30.300 0.088 0.000 0.856 14 R HN 0.493 8.602 8.270 0.080 0.208 0.436 15 E N -1.343 118.883 120.200 0.043 0.000 2.077 15 E HA -0.325 4.044 4.350 0.031 0.000 0.193 15 E C 2.402 179.016 176.600 0.023 0.000 0.989 15 E CA 3.047 59.465 56.400 0.029 0.000 0.800 15 E CB -0.536 29.175 29.700 0.019 0.000 0.746 15 E HN 0.657 8.926 8.360 0.039 0.114 0.452 16 C N -0.016 119.290 119.300 0.010 0.000 2.413 16 C HA -0.318 4.137 4.460 -0.008 0.000 0.278 16 C C 1.909 176.917 174.990 0.030 0.000 1.224 16 C CA 2.612 61.628 59.018 -0.003 0.000 1.732 16 C CB -0.818 26.889 27.740 -0.055 0.000 2.050 16 C HN -0.276 7.873 8.230 0.002 0.082 0.463 17 A N -2.312 120.554 122.820 0.078 0.000 1.933 17 A HA -0.189 4.196 4.320 0.108 0.000 0.218 17 A C 0.531 178.158 177.584 0.071 0.000 1.175 17 A CA 1.522 53.629 52.037 0.116 0.000 0.628 17 A CB 0.485 19.616 19.000 0.218 0.000 0.814 17 A HN 0.018 8.220 8.150 0.087 0.000 0.444 18 G N -4.218 104.618 108.800 0.060 0.000 2.141 18 G HA2 -0.307 3.673 3.960 0.034 0.000 0.195 18 G HA3 -0.307 3.673 3.960 0.034 0.000 0.195 18 G C -0.276 174.648 174.900 0.040 0.000 1.012 18 G CA -0.337 44.788 45.100 0.041 0.000 0.696 18 G HN -0.003 8.135 8.290 0.067 0.192 0.508 19 E N -0.417 119.814 120.200 0.051 0.000 2.620 19 E HA 0.040 4.410 4.350 0.033 0.000 0.255 19 E C -0.715 175.905 176.600 0.034 0.000 1.346 19 E CA -1.695 54.730 56.400 0.042 0.000 1.013 19 E CB 1.078 30.810 29.700 0.053 0.000 1.131 19 E HN -0.302 8.098 8.360 0.067 0.000 0.608 20 E N -0.654 119.562 120.200 0.028 0.000 2.989 20 E HA 0.088 4.452 4.350 0.024 0.000 0.207 20 E C -1.505 175.110 176.600 0.024 0.000 0.989 20 E CA -0.431 55.983 56.400 0.023 0.000 1.186 20 E CB 0.715 30.425 29.700 0.017 0.000 1.141 20 E HN -0.042 8.333 8.360 0.025 0.000 0.454 21 E N -0.802 119.417 120.200 0.031 0.000 2.879 21 E HA 0.091 4.459 4.350 0.029 0.000 0.345 21 E C -1.035 175.592 176.600 0.045 0.000 0.955 21 E CA -0.221 56.198 56.400 0.032 0.000 0.801 21 E CB 1.469 31.184 29.700 0.025 0.000 1.324 21 E HN -0.505 7.807 8.360 0.038 0.070 0.417 22 S N 4.206 119.934 115.700 0.047 0.000 2.389 22 S HA -0.280 4.230 4.470 0.068 0.000 0.231 22 S C -0.296 174.346 174.600 0.071 0.000 1.052 22 S CA 3.303 61.539 58.200 0.060 0.000 1.053 22 S CB 0.213 63.444 63.200 0.051 0.000 0.886 22 S HN 0.438 8.771 8.310 0.039 0.000 0.456 23 I N -0.809 119.793 120.570 0.053 0.000 2.697 23 I HA -0.025 4.185 4.170 0.067 0.000 0.279 23 I C -1.725 174.412 176.117 0.033 0.000 1.171 23 I CA -1.229 60.102 61.300 0.050 0.000 1.135 23 I CB -0.671 37.353 38.000 0.040 0.000 1.445 23 I HN -0.652 7.568 8.210 0.043 0.016 0.541 24 D N 3.862 124.281 120.400 0.032 0.000 2.194 24 D HA -0.230 4.418 4.640 0.013 0.000 0.204 24 D C 1.404 177.703 176.300 -0.002 0.000 0.964 24 D CA 2.034 56.041 54.000 0.013 0.000 0.846 24 D CB 0.367 41.172 40.800 0.009 0.000 0.962 24 D HN -0.054 8.344 8.370 0.047 0.000 0.490 25 L N -3.903 117.316 121.223 -0.007 0.000 2.127 25 L HA -0.195 4.124 4.340 -0.034 0.000 0.211 25 L C 1.352 178.216 176.870 -0.010 0.000 1.089 25 L CA 1.004 55.831 54.840 -0.020 0.000 0.757 25 L CB -1.360 40.685 42.059 -0.024 0.000 0.899 25 L HN 0.110 8.343 8.230 0.004 0.000 0.434 26 G N -3.440 105.360 108.800 0.001 0.000 3.131 26 G HA2 -0.166 3.796 3.960 0.003 0.000 0.198 26 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.198 26 G C -0.228 174.676 174.900 0.006 0.000 1.435 26 G CA -0.532 44.569 45.100 0.002 0.000 1.016 26 G HN -0.711 7.557 8.290 0.008 0.027 0.499 27 G N -1.194 107.609 108.800 0.006 0.000 3.609 27 G HA2 -0.139 3.830 3.960 0.015 0.000 0.219 27 G HA3 -0.139 3.825 3.960 0.007 0.000 0.219 27 G C -0.964 173.937 174.900 0.002 0.000 0.951 27 G CA 0.482 45.587 45.100 0.008 0.000 0.867 27 G HN -0.317 7.975 8.290 0.002 0.000 0.478 28 D N 2.025 122.423 120.400 -0.004 0.000 2.934 28 D HA 0.004 4.638 4.640 -0.010 0.000 0.237 28 D C -0.661 175.630 176.300 -0.015 0.000 1.158 28 D CA 0.098 54.092 54.000 -0.010 0.000 0.971 28 D CB -1.647 39.145 40.800 -0.012 0.000 1.123 28 D HN 0.145 8.512 8.370 -0.004 0.000 0.467 29 V N -0.329 119.578 119.914 -0.011 0.000 3.157 29 V HA 0.188 4.289 4.120 -0.032 0.000 0.361 29 V C -1.027 175.054 176.094 -0.022 0.000 1.421 29 V CA -0.755 61.535 62.300 -0.017 0.000 1.213 29 V CB 1.333 33.156 31.823 -0.000 0.000 1.164 29 V HN -0.389 7.720 8.190 -0.004 0.079 0.559 30 E N -1.168 119.016 120.200 -0.026 0.000 2.250 30 E HA -0.162 4.175 4.350 -0.022 0.000 0.192 30 E C -0.808 175.753 176.600 -0.066 0.000 0.986 30 E CA 1.684 58.065 56.400 -0.032 0.000 0.849 30 E CB 0.406 30.095 29.700 -0.017 0.000 0.797 30 E HN -0.031 8.315 8.360 -0.022 0.000 0.482 31 D N -2.107 118.252 120.400 -0.068 0.000 2.623 31 D HA 0.190 4.771 4.640 -0.098 0.000 0.252 31 D C -1.526 174.715 176.300 -0.099 0.000 1.294 31 D CA -0.687 53.263 54.000 -0.082 0.000 0.824 31 D CB 0.894 41.662 40.800 -0.054 0.000 1.070 31 D HN 0.020 8.358 8.370 -0.054 0.000 0.487 32 V N 0.532 120.375 119.914 -0.119 0.000 2.459 32 V HA 0.082 4.145 4.120 -0.095 0.000 0.295 32 V C -0.785 175.191 176.094 -0.197 0.000 1.029 32 V CA -1.338 60.892 62.300 -0.117 0.000 0.874 32 V CB 2.268 34.045 31.823 -0.076 0.000 0.985 32 V HN -0.927 7.122 8.190 -0.121 0.068 0.438 33 A N 6.305 129.025 122.820 -0.168 0.000 2.555 33 A HA -0.118 4.100 4.320 -0.361 -0.115 0.233 33 A C 1.066 178.562 177.584 -0.147 0.000 1.060 33 A CA 0.537 52.450 52.037 -0.207 0.000 0.759 33 A CB 0.574 19.532 19.000 -0.070 0.000 0.995 33 A HN 0.325 8.408 8.150 -0.112 0.000 0.506 34 F N 0.494 120.497 119.950 0.089 0.000 2.120 34 F HA -0.401 4.284 4.527 0.264 0.000 0.300 34 F C 1.931 177.807 175.800 0.128 0.000 1.095 34 F CA 4.600 62.705 58.000 0.174 0.000 1.249 34 F CB -0.345 38.753 39.000 0.164 0.000 0.995 34 F HN 0.606 8.677 8.300 -0.381 0.000 0.480 35 D N -3.380 117.168 120.400 0.247 0.000 2.269 35 D HA -0.189 4.768 4.640 0.151 -0.225 0.208 35 D C 1.209 177.547 176.300 0.063 0.000 0.963 35 D CA 2.324 56.407 54.000 0.139 0.000 0.864 35 D CB 0.185 41.048 40.800 0.105 0.000 0.936 35 D HN 0.165 8.667 8.370 0.235 0.009 0.505 36 A N -1.352 121.491 122.820 0.037 0.000 2.067 36 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 36 A C 1.187 178.758 177.584 -0.022 0.000 1.156 36 A CA 2.314 54.350 52.037 -0.003 0.000 0.683 36 A CB -0.291 18.696 19.000 -0.023 0.000 0.808 36 A HN -0.386 7.622 8.150 0.043 0.168 0.455 37 L N -7.294 113.915 121.223 -0.025 0.000 2.408 37 L HA 0.141 4.437 4.340 -0.073 0.000 0.215 37 L C 0.725 177.498 176.870 -0.161 0.000 1.081 37 L CA 0.501 55.290 54.840 -0.085 0.000 0.840 37 L CB 1.028 43.038 42.059 -0.083 0.000 1.002 37 L HN -0.701 7.406 8.230 0.019 0.134 0.468 38 G N -3.317 105.399 108.800 -0.139 0.000 2.613 38 G HA2 -0.221 3.693 3.960 -0.076 0.000 0.199 38 G HA3 -0.221 3.597 3.960 -0.236 0.000 0.199 38 G C -0.735 174.089 174.900 -0.126 0.000 0.991 38 G CA -0.483 44.520 45.100 -0.162 0.000 0.756 38 G HN -0.574 7.692 8.290 -0.041 0.000 0.515 39 Y N -0.151 120.209 120.300 0.100 0.000 2.304 39 Y HA 0.003 4.580 4.550 0.046 0.000 0.327 39 Y C -0.740 175.201 175.900 0.070 0.000 1.209 39 Y CA -0.564 57.587 58.100 0.086 0.000 1.299 39 Y CB 0.675 39.216 38.460 0.136 0.000 1.249 39 Y HN 0.050 8.330 8.280 0.000 0.000 0.519 40 D N 0.141 120.671 120.400 0.217 0.000 2.628 40 D HA 0.140 4.848 4.640 0.114 0.000 0.258 40 D C 0.462 176.798 176.300 0.060 0.000 1.165 40 D CA 1.234 55.301 54.000 0.112 0.000 0.991 40 D CB 2.021 42.864 40.800 0.071 0.000 1.104 40 D HN 0.292 8.806 8.370 0.240 0.000 0.438 41 S N -4.827 110.872 115.700 -0.002 0.000 2.338 41 S HA -0.016 4.371 4.470 -0.138 0.000 0.144 41 S C -0.052 174.494 174.600 -0.089 0.000 0.669 41 S CA 0.664 58.822 58.200 -0.070 0.000 1.465 41 S CB 0.087 63.268 63.200 -0.031 0.000 0.950 41 S HN -0.459 7.857 8.310 0.011 0.000 0.294 42 L N 1.167 122.363 121.223 -0.046 0.000 2.042 42 L HA -0.067 4.245 4.340 -0.048 0.000 0.210 42 L C 0.972 177.801 176.870 -0.069 0.000 1.076 42 L CA 2.843 57.657 54.840 -0.045 0.000 0.749 42 L CB -1.279 40.770 42.059 -0.018 0.000 0.893 42 L HN -0.059 8.160 8.230 -0.019 0.000 0.432 43 A N -1.531 121.247 122.820 -0.071 0.000 1.898 43 A HA -0.133 4.142 4.320 -0.074 0.000 0.216 43 A C 2.526 179.982 177.584 -0.213 0.000 1.181 43 A CA 2.763 54.737 52.037 -0.105 0.000 0.620 43 A CB -0.909 18.058 19.000 -0.056 0.000 0.819 43 A HN 0.163 8.285 8.150 -0.039 0.004 0.442 44 L N -1.173 119.869 121.223 -0.301 0.000 2.046 44 L HA -0.134 3.908 4.340 -0.497 0.000 0.208 44 L C 2.611 179.321 176.870 -0.267 0.000 1.077 44 L CA 2.508 57.098 54.840 -0.417 0.000 0.747 44 L CB -0.458 41.250 42.059 -0.586 0.000 0.896 44 L HN -0.103 7.897 8.230 -0.255 0.077 0.432 45 L N -1.280 119.832 121.223 -0.187 0.000 2.043 45 L HA -0.441 3.825 4.340 -0.124 0.000 0.212 45 L C 1.433 178.241 176.870 -0.103 0.000 1.075 45 L CA 3.618 58.383 54.840 -0.124 0.000 0.752 45 L CB -0.622 41.385 42.059 -0.085 0.000 0.891 45 L HN 0.761 8.768 8.230 -0.177 0.117 0.432 46 N N -1.707 116.933 118.700 -0.100 0.000 2.106 46 N HA -0.261 4.445 4.740 -0.056 0.000 0.188 46 N C 2.190 177.651 175.510 -0.081 0.000 1.029 46 N CA 3.268 56.273 53.050 -0.075 0.000 0.848 46 N CB -0.164 38.285 38.487 -0.062 0.000 1.007 46 N HN -0.420 7.801 8.380 -0.111 0.092 0.423 47 T N 3.324 117.805 114.554 -0.122 0.000 2.684 47 T HA -0.344 3.959 4.350 -0.079 0.000 0.267 47 T C 2.016 176.656 174.700 -0.100 0.000 1.036 47 T CA 4.631 66.659 62.100 -0.119 0.000 1.148 47 T CB -0.269 68.484 68.868 -0.192 0.000 0.863 47 T HN 0.082 8.229 8.240 -0.154 0.000 0.436 48 V N 1.540 121.375 119.914 -0.131 0.000 2.469 48 V HA -0.566 3.490 4.120 -0.106 0.000 0.251 48 V C 1.928 177.988 176.094 -0.056 0.000 1.064 48 V CA 4.747 66.985 62.300 -0.104 0.000 1.066 48 V CB -0.582 31.169 31.823 -0.121 0.000 0.667 48 V HN 0.659 8.629 8.190 -0.169 0.118 0.461 49 G N -1.238 107.532 108.800 -0.050 0.000 2.418 49 G HA2 -0.343 3.604 3.960 -0.021 0.000 0.217 49 G HA3 -0.343 3.600 3.960 -0.028 0.000 0.217 49 G C 0.746 175.646 174.900 -0.001 0.000 1.158 49 G CA 1.861 46.946 45.100 -0.025 0.000 0.771 49 G HN -0.407 7.721 8.290 -0.068 0.121 0.545 50 R N 1.615 122.116 120.500 0.001 0.000 2.115 50 R HA -0.264 4.091 4.340 0.026 0.000 0.230 50 R C 2.400 178.754 176.300 0.090 0.000 1.111 50 R CA 2.694 58.813 56.100 0.032 0.000 0.976 50 R CB -0.103 30.212 30.300 0.025 0.000 0.870 50 R HN -0.506 7.673 8.270 -0.018 0.080 0.445 51 I N -0.655 119.967 120.570 0.085 0.000 2.202 51 I HA -0.552 3.870 4.170 0.420 0.000 0.242 51 I C 1.572 177.798 176.117 0.182 0.000 1.091 51 I CA 4.342 65.743 61.300 0.168 0.000 1.368 51 I CB -0.144 37.822 38.000 -0.057 0.000 1.058 51 I HN -0.099 8.025 8.210 0.024 0.100 0.410 52 E N -0.590 119.652 120.200 0.069 0.000 2.204 52 E HA -0.441 3.948 4.350 0.065 0.000 0.195 52 E C 2.070 178.713 176.600 0.071 0.000 0.990 52 E CA 3.093 59.528 56.400 0.058 0.000 0.821 52 E CB -0.766 28.945 29.700 0.018 0.000 0.750 52 E HN 0.249 8.626 8.360 0.028 0.000 0.477 53 R N -2.014 118.526 120.500 0.068 0.000 2.128 53 R HA -0.115 4.244 4.340 0.032 0.000 0.211 53 R C 1.679 178.003 176.300 0.040 0.000 1.067 53 R CA 2.006 58.131 56.100 0.043 0.000 1.010 53 R CB 0.263 30.576 30.300 0.023 0.000 0.922 53 R HN -0.633 7.544 8.270 0.069 0.135 0.457 54 D N -1.515 118.926 120.400 0.069 0.000 2.123 54 D HA -0.171 4.432 4.640 -0.061 0.000 0.200 54 D C 1.164 177.387 176.300 -0.129 0.000 0.976 54 D CA 2.958 56.943 54.000 -0.024 0.000 0.831 54 D CB 0.373 41.168 40.800 -0.009 0.000 0.974 54 D HN 0.222 8.538 8.370 0.115 0.122 0.469 55 Y N -4.335 115.960 120.300 -0.008 0.000 2.476 55 Y HA -0.065 4.482 4.550 -0.004 0.000 0.283 55 Y C 0.594 176.491 175.900 -0.005 0.000 1.109 55 Y CA 0.673 58.769 58.100 -0.006 0.000 1.246 55 Y CB 1.622 40.079 38.460 -0.005 0.000 1.068 55 Y HN -0.117 8.276 8.280 0.398 0.125 0.552 56 G N -0.644 108.239 108.800 0.139 0.000 2.225 56 G HA2 -0.343 3.800 3.960 0.055 0.000 0.264 56 G HA3 -0.343 3.647 3.960 0.051 0.000 0.264 56 G C -0.302 174.643 174.900 0.074 0.000 1.060 56 G CA 0.297 45.441 45.100 0.074 0.000 0.833 56 G HN -0.594 7.693 8.290 0.154 0.095 0.498 57 V N -6.969 112.995 119.914 0.085 0.000 2.785 57 V HA 0.180 4.329 4.120 0.049 0.000 0.300 57 V C -0.939 175.170 176.094 0.026 0.000 1.062 57 V CA -1.173 61.157 62.300 0.050 0.000 1.029 57 V CB 0.915 32.756 31.823 0.030 0.000 1.024 57 V HN -0.724 7.532 8.190 0.110 0.000 0.477 58 Q N 3.035 122.845 119.800 0.016 0.000 3.480 58 Q HA 0.051 4.394 4.340 0.005 0.000 0.209 58 Q C -1.235 174.769 176.000 0.006 0.000 0.679 58 Q CA 0.166 55.974 55.803 0.009 0.000 0.958 58 Q CB 0.319 29.063 28.738 0.011 0.000 1.546 58 Q HN 0.030 8.310 8.270 0.017 0.000 0.372 59 L N -0.349 120.876 121.223 0.004 0.000 2.131 59 L HA 0.051 4.394 4.340 0.005 0.000 0.206 59 L C 0.614 177.485 176.870 0.002 0.000 1.087 59 L CA 0.876 55.718 54.840 0.003 0.000 0.767 59 L CB 0.305 42.364 42.059 0.001 0.000 0.917 59 L HN 0.191 8.422 8.230 0.002 0.000 0.441 60 G N -2.761 106.039 108.800 -0.000 0.000 2.715 60 G HA2 -0.015 3.945 3.960 0.000 0.000 0.297 60 G HA3 -0.015 3.945 3.960 0.001 0.000 0.297 60 G C -0.655 174.244 174.900 -0.002 0.000 1.386 60 G CA -0.399 44.701 45.100 -0.000 0.000 1.157 60 G HN -0.648 7.642 8.290 -0.001 0.000 0.585 61 D N 3.573 123.971 120.400 -0.003 0.000 2.221 61 D HA -0.297 4.338 4.640 -0.008 0.000 0.204 61 D C 0.936 177.233 176.300 -0.006 0.000 0.982 61 D CA 2.182 56.178 54.000 -0.006 0.000 0.857 61 D CB 0.009 40.806 40.800 -0.005 0.000 0.934 61 D HN 0.395 8.764 8.370 -0.002 0.000 0.475 62 D N -3.082 117.317 120.400 -0.002 0.000 2.363 62 D HA -0.112 4.528 4.640 -0.000 0.000 0.226 62 D C 0.702 177.005 176.300 0.004 0.000 1.020 62 D CA 0.617 54.618 54.000 0.001 0.000 0.892 62 D CB -1.054 39.748 40.800 0.004 0.000 0.900 62 D HN 0.193 8.533 8.370 -0.001 0.029 0.531 63 A N -0.290 122.531 122.820 0.002 0.000 1.978 63 A HA -0.256 4.071 4.320 0.010 0.000 0.220 63 A C 1.538 179.129 177.584 0.012 0.000 1.170 63 A CA 2.936 54.976 52.037 0.006 0.000 0.636 63 A CB -0.311 18.688 19.000 -0.002 0.000 0.810 63 A HN 0.095 8.039 8.150 -0.002 0.205 0.448 64 V N -6.176 113.736 119.914 -0.002 0.000 2.626 64 V HA -0.376 3.737 4.120 -0.012 0.000 0.252 64 V C 0.779 176.881 176.094 0.013 0.000 1.067 64 V CA 3.383 65.676 62.300 -0.011 0.000 1.081 64 V CB -0.320 31.479 31.823 -0.040 0.000 0.686 64 V HN -0.781 7.384 8.190 -0.008 0.020 0.468 65 E N -1.147 119.063 120.200 0.016 0.000 2.006 65 E HA -0.312 4.053 4.350 0.025 0.000 0.192 65 E C 1.324 177.953 176.600 0.048 0.000 0.993 65 E CA 2.357 58.773 56.400 0.027 0.000 0.808 65 E CB 0.250 29.960 29.700 0.017 0.000 0.764 65 E HN -0.450 7.756 8.360 0.009 0.158 0.449 66 K N -4.027 116.397 120.400 0.040 0.000 2.147 66 K HA -0.213 4.131 4.320 0.039 0.000 0.205 66 K C 0.709 177.352 176.600 0.071 0.000 1.049 66 K CA 1.205 57.518 56.287 0.044 0.000 0.936 66 K CB 0.232 32.749 32.500 0.028 0.000 0.722 66 K HN -0.655 7.612 8.250 0.029 0.000 0.446 67 A N -1.026 121.855 122.820 0.100 0.000 2.526 67 A HA -0.168 4.235 4.320 0.138 0.000 0.287 67 A C -0.740 177.053 177.584 0.349 0.000 1.232 67 A CA 1.206 53.357 52.037 0.190 0.000 0.900 67 A CB -1.055 18.060 19.000 0.192 0.000 1.077 67 A HN -0.398 7.773 8.150 0.075 0.024 0.535 68 T N 2.739 117.389 114.554 0.161 0.000 3.018 68 T HA 0.037 4.576 4.350 0.316 0.000 0.246 68 T C -0.595 173.716 174.700 -0.648 0.000 1.026 68 T CA 0.764 62.886 62.100 0.037 0.000 1.081 68 T CB 0.909 69.768 68.868 -0.015 0.000 0.970 68 T HN -0.011 8.265 8.240 0.061 0.000 0.475 69 T N -0.394 113.825 114.554 -0.559 0.000 2.938 69 T HA 0.844 4.645 4.350 -1.134 -0.132 0.285 69 T C -1.600 172.795 174.700 -0.508 0.000 1.028 69 T CA -3.989 57.664 62.100 -0.744 0.000 1.005 69 T CB 1.752 70.431 68.868 -0.315 0.000 1.157 69 T HN -0.705 7.402 8.240 -0.222 0.000 0.550 70 P HA -0.056 4.546 4.420 0.303 0.000 0.217 70 P C 1.291 178.610 177.300 0.031 0.000 1.151 70 P CA 2.540 65.677 63.100 0.062 0.000 0.828 70 P CB 0.132 31.876 31.700 0.072 0.000 0.788 71 R N -2.758 117.725 120.500 -0.028 0.000 2.200 71 R HA -0.274 4.059 4.340 -0.011 0.000 0.234 71 R C 2.072 178.367 176.300 -0.009 0.000 1.127 71 R CA 2.713 58.802 56.100 -0.020 0.000 0.989 71 R CB -0.914 29.366 30.300 -0.033 0.000 0.869 71 R HN -0.408 7.821 8.270 -0.069 0.000 0.459 72 A N 0.407 123.227 122.820 -0.000 0.000 1.840 72 A HA -0.228 4.096 4.320 0.006 0.000 0.214 72 A C 1.575 179.182 177.584 0.037 0.000 1.198 72 A CA 2.948 54.998 52.037 0.022 0.000 0.608 72 A CB -0.578 18.449 19.000 0.045 0.000 0.839 72 A HN -0.700 7.277 8.150 -0.022 0.159 0.443 73 L N -1.834 119.438 121.223 0.082 0.000 2.012 73 L HA -0.462 3.889 4.340 0.019 0.000 0.210 73 L C 3.050 179.902 176.870 -0.029 0.000 1.073 73 L CA 3.149 58.011 54.840 0.036 0.000 0.748 73 L CB -0.247 41.847 42.059 0.058 0.000 0.891 73 L HN -0.831 7.490 8.230 0.152 0.000 0.431 74 I N -1.941 118.614 120.570 -0.025 0.000 2.226 74 I HA -0.549 3.550 4.170 -0.119 0.000 0.245 74 I C 2.153 178.241 176.117 -0.050 0.000 1.100 74 I CA 4.411 65.673 61.300 -0.062 0.000 1.374 74 I CB -0.621 37.358 38.000 -0.036 0.000 1.057 74 I HN 0.390 8.607 8.210 0.012 0.000 0.413 75 E N -0.099 120.087 120.200 -0.025 0.000 2.051 75 E HA -0.457 3.883 4.350 -0.017 0.000 0.192 75 E C 2.550 179.138 176.600 -0.020 0.000 0.991 75 E CA 3.491 59.880 56.400 -0.018 0.000 0.799 75 E CB -0.193 29.502 29.700 -0.010 0.000 0.748 75 E HN -0.226 7.925 8.360 -0.014 0.201 0.449 76 M N -1.807 117.781 119.600 -0.021 0.000 2.159 76 M HA -0.269 4.204 4.480 -0.012 0.000 0.263 76 M C 2.789 179.069 176.300 -0.033 0.000 1.063 76 M CA 3.069 58.357 55.300 -0.020 0.000 1.110 76 M CB -0.689 31.901 32.600 -0.016 0.000 1.374 76 M HN 0.405 8.686 8.290 -0.016 0.000 0.411 77 T N 2.474 116.989 114.554 -0.066 0.000 2.732 77 T HA -0.372 3.936 4.350 -0.070 0.000 0.261 77 T C 1.968 176.640 174.700 -0.046 0.000 1.040 77 T CA 4.630 66.674 62.100 -0.094 0.000 1.145 77 T CB -0.325 68.402 68.868 -0.235 0.000 0.866 77 T HN 0.172 8.269 8.240 -0.073 0.098 0.427 78 N N 1.776 120.450 118.700 -0.044 0.000 2.205 78 N HA -0.384 4.360 4.740 0.008 0.000 0.186 78 N C 1.985 177.496 175.510 0.002 0.000 1.015 78 N CA 3.754 56.798 53.050 -0.009 0.000 0.862 78 N CB -0.021 38.461 38.487 -0.010 0.000 0.986 78 N HN 0.473 8.698 8.380 -0.061 0.118 0.429 79 A N -0.722 122.095 122.820 -0.004 0.000 1.969 79 A HA -0.162 4.160 4.320 0.004 0.000 0.218 79 A C 1.881 179.469 177.584 0.007 0.000 1.169 79 A CA 3.300 55.338 52.037 0.001 0.000 0.635 79 A CB -0.701 18.298 19.000 -0.002 0.000 0.810 79 A HN 0.427 8.446 8.150 -0.013 0.123 0.445 80 S N -0.123 115.581 115.700 0.007 0.000 2.371 80 S HA -0.195 4.283 4.470 0.013 0.000 0.224 80 S C 2.200 176.817 174.600 0.028 0.000 1.029 80 S CA 3.321 61.531 58.200 0.016 0.000 0.978 80 S CB -0.043 63.167 63.200 0.016 0.000 0.833 80 S HN -0.746 7.431 8.310 -0.001 0.132 0.466 81 L N 1.571 122.817 121.223 0.038 0.000 2.027 81 L HA -0.129 4.244 4.340 0.055 0.000 0.206 81 L C 3.051 179.942 176.870 0.034 0.000 1.074 81 L CA 2.407 57.278 54.840 0.050 0.000 0.745 81 L CB -1.707 40.397 42.059 0.076 0.000 0.898 81 L HN 0.465 8.715 8.230 0.034 0.000 0.433 82 T N -0.222 114.348 114.554 0.026 0.000 2.867 82 T HA -0.217 4.145 4.350 0.020 0.000 0.268 82 T C 1.697 176.406 174.700 0.015 0.000 1.057 82 T CA 3.045 65.156 62.100 0.019 0.000 1.136 82 T CB -0.110 68.767 68.868 0.015 0.000 0.874 82 T HN 0.250 8.397 8.240 0.025 0.107 0.466 83 G N 0.684 109.493 108.800 0.015 0.000 2.448 83 G HA2 -0.213 3.753 3.960 0.010 0.000 0.219 83 G HA3 -0.213 3.797 3.960 0.011 -0.043 0.219 83 G C -0.821 174.086 174.900 0.013 0.000 1.127 83 G CA -0.121 44.986 45.100 0.012 0.000 0.766 83 G HN -0.466 7.632 8.290 0.016 0.202 0.552 84 A N -0.429 122.401 122.820 0.016 0.000 2.734 84 A HA -0.378 3.953 4.320 0.018 0.000 0.296 84 A C -0.904 176.688 177.584 0.013 0.000 1.474 84 A CA 0.149 52.195 52.037 0.015 0.000 0.735 84 A CB -1.827 17.180 19.000 0.012 0.000 1.062 84 A HN -0.555 7.467 8.150 0.019 0.139 0.463 85 S N -1.470 114.238 115.700 0.014 0.000 3.547 85 S HA -0.295 4.183 4.470 0.013 0.000 0.832 85 S C -1.389 173.217 174.600 0.009 0.000 1.254 85 S CA 0.793 59.000 58.200 0.012 0.000 0.991 85 S CB 0.102 63.308 63.200 0.011 0.000 0.544 85 S HN -0.309 8.012 8.310 0.018 0.000 0.369 86 P HA 0.264 4.687 4.420 0.006 0.000 0.312 86 P C -0.694 176.609 177.300 0.005 0.000 1.308 86 P CA -0.170 62.934 63.100 0.006 0.000 0.743 86 P CB 0.637 32.341 31.700 0.006 0.000 1.364 87 S N -3.495 112.208 115.700 0.004 0.000 2.795 87 S HA 0.024 4.496 4.470 0.004 0.000 0.230 87 S C -0.349 174.253 174.600 0.003 0.000 0.749 87 S CA 0.080 58.282 58.200 0.004 0.000 1.066 87 S CB 0.226 63.429 63.200 0.004 0.000 1.466 87 S HN -0.017 8.295 8.310 0.004 0.000 0.502 88 A N 0.991 123.813 122.820 0.003 0.000 1.346 88 A HA -0.274 4.048 4.320 0.003 0.000 0.342 88 A C 0.018 177.603 177.584 0.002 0.000 1.689 88 A CA 1.226 53.264 52.037 0.003 0.000 1.090 88 A CB -0.741 18.260 19.000 0.002 0.000 1.472 88 A HN 0.162 8.314 8.150 0.003 0.000 0.721 89 G N -1.918 106.883 108.800 0.002 0.000 2.335 89 G HA2 0.185 4.146 3.960 0.002 0.000 0.291 89 G HA3 0.185 4.146 3.960 0.002 0.000 0.291 89 G C -2.292 172.610 174.900 0.002 0.000 1.261 89 G CA -0.267 44.835 45.100 0.002 0.000 0.871 89 G HN -0.032 8.234 8.290 0.002 0.025 0.491 90 G N -1.131 107.670 108.800 0.002 0.000 4.144 90 G HA2 0.634 4.595 3.960 0.002 0.000 0.261 90 G HA3 0.634 4.595 3.960 0.002 0.000 0.261 90 G C -0.141 174.760 174.900 0.002 0.000 3.644 90 G CA 1.003 46.103 45.100 0.002 0.000 0.583 90 G HN 0.742 9.033 8.290 0.002 0.000 0.247 91 A N 1.482 124.303 122.820 0.001 0.000 2.387 91 A HA 0.036 4.357 4.320 0.001 0.000 0.251 91 A C -0.034 177.551 177.584 0.001 0.000 1.113 91 A CA -0.083 51.954 52.037 0.001 0.000 0.794 91 A CB 0.801 19.802 19.000 0.001 0.000 1.069 91 A HN 0.159 8.310 8.150 0.001 0.000 0.506 92 A N 0.812 123.633 122.820 0.001 0.000 2.508 92 A HA 0.241 4.561 4.320 0.001 0.000 0.336 92 A C -0.628 176.957 177.584 0.001 0.000 1.360 92 A CA -0.402 51.636 52.037 0.001 0.000 0.841 92 A CB -0.215 18.785 19.000 0.001 0.000 1.136 92 A HN 0.298 8.449 8.150 0.001 0.000 0.489 93 R N 1.439 121.940 120.500 0.001 0.000 2.521 93 R HA 0.108 4.449 4.340 0.001 0.000 0.436 93 R C -1.638 174.663 176.300 0.001 0.000 0.917 93 R CA -0.067 56.033 56.100 0.001 0.000 1.080 93 R CB 0.182 30.482 30.300 0.001 0.000 1.530 93 R HN 0.588 8.858 8.270 0.001 0.000 0.596 94 D N -0.956 119.444 120.400 0.001 0.000 2.989 94 D HA 0.409 5.050 4.640 0.001 0.000 0.284 94 D C -0.803 175.497 176.300 0.001 0.000 1.212 94 D CA -0.766 53.235 54.000 0.001 0.000 1.055 94 D CB 1.114 41.915 40.800 0.001 0.000 1.351 94 D HN -0.114 8.257 8.370 0.001 0.000 0.611 95 K N 0.000 120.400 120.400 0.001 0.000 2.780 95 K HA 0.000 4.320 4.320 0.001 0.000 0.191 95 K CA 0.000 56.287 56.287 0.001 0.000 0.838 95 K CB 0.000 32.500 32.500 0.001 0.000 1.064 95 K HN 0.000 8.250 8.250 0.001 0.000 0.543