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 2pnb_1_A DATA FIRST_RESID 17 DATA SEQUENCE LQDAEWYWGD ISREEVNEKL RDTADGTFLV RDASTKMHGD YTLTLRKGGN DATA SEQUENCE NKLIKIFHRD GKYGFSDPLT FNSVVELINH YRNESLAQYN PKLDVKLLYP DATA SEQUENCE VSKY 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 17 L HA 0.000 4.398 4.340 0.096 0.000 0.249 17 L C 0.000 176.938 176.870 0.114 0.000 1.165 17 L CA 0.000 54.917 54.840 0.129 0.000 0.813 17 L CB 0.000 42.177 42.059 0.196 0.000 0.961 18 Q N -0.429 119.415 119.800 0.075 0.000 2.378 18 Q HA -0.068 4.320 4.340 0.081 0.000 0.205 18 Q C -0.626 175.416 176.000 0.070 0.000 0.954 18 Q CA 1.621 57.465 55.803 0.069 0.000 0.901 18 Q CB 0.742 29.510 28.738 0.050 0.000 0.981 18 Q HN 0.300 8.603 8.270 0.055 0.000 0.483 19 D N -3.453 116.981 120.400 0.055 0.000 1.926 19 D HA -0.036 4.656 4.640 0.087 0.000 0.677 19 D C -1.968 174.324 176.300 -0.013 0.000 0.730 19 D CA 0.166 54.202 54.000 0.061 0.000 1.200 19 D CB 0.428 41.277 40.800 0.082 0.000 1.355 19 D HN -0.304 8.044 8.370 0.032 0.041 0.422 20 A N -2.287 120.440 122.820 -0.155 0.000 6.923 20 A HA -0.249 3.645 4.320 -0.711 0.000 0.267 20 A C -1.087 176.050 177.584 -0.745 0.000 2.116 20 A CA 1.031 52.715 52.037 -0.588 0.000 0.821 20 A CB -0.109 18.598 19.000 -0.488 0.000 1.086 20 A HN -0.226 7.867 8.150 -0.095 0.000 0.409 21 E N -0.675 118.649 120.200 -1.459 0.000 2.182 21 E HA -0.009 3.886 4.350 -0.758 0.000 0.195 21 E C 1.378 177.560 176.600 -0.697 0.000 0.933 21 E CA 1.210 56.955 56.400 -1.092 0.000 0.940 21 E CB 0.661 29.617 29.700 -1.240 0.000 0.945 21 E HN 0.254 7.075 8.360 -2.565 0.000 0.477 22 W N -3.222 117.942 121.300 -0.226 0.000 2.308 22 W HA -0.249 4.256 4.660 -0.258 0.000 0.301 22 W C -0.003 176.619 176.519 0.171 0.000 1.220 22 W CA 1.454 58.667 57.345 -0.219 0.000 1.240 22 W CB -0.651 28.527 29.460 -0.469 0.000 1.142 22 W HN -0.099 6.277 8.180 -3.006 0.000 0.521 23 Y N -2.689 117.737 120.300 0.209 0.000 2.313 23 Y HA -0.035 4.536 4.550 0.034 0.000 0.332 23 Y C -0.012 176.042 175.900 0.256 0.000 1.071 23 Y CA -1.765 56.426 58.100 0.151 0.000 1.169 23 Y CB -1.041 37.505 38.460 0.143 0.000 1.192 23 Y HN -0.540 7.734 8.280 0.026 0.021 0.487 24 W N 0.794 122.132 121.300 0.064 0.000 2.576 24 W HA 0.104 4.774 4.660 0.016 0.000 0.275 24 W C 0.524 177.031 176.519 -0.019 0.000 1.241 24 W CA -0.081 57.268 57.345 0.006 0.000 1.328 24 W CB 0.687 30.137 29.460 -0.018 0.000 1.092 24 W HN 0.104 8.358 8.180 0.124 0.000 0.586 25 G N -2.408 106.473 108.800 0.134 0.000 2.334 25 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.222 25 G HA3 -0.219 3.773 3.960 0.052 0.000 0.222 25 G C -2.126 172.685 174.900 -0.148 0.000 1.077 25 G CA -0.478 44.621 45.100 -0.002 0.000 0.861 25 G HN -0.622 7.702 8.290 0.058 0.000 0.508 26 D N -2.878 117.333 120.400 -0.315 0.000 7.547 26 D HA -0.265 4.089 4.640 -0.477 0.000 0.255 26 D C -1.804 174.397 176.300 -0.165 0.000 2.090 26 D CA 0.703 54.476 54.000 -0.378 0.000 1.914 26 D CB -0.096 40.442 40.800 -0.436 0.000 0.809 26 D HN -0.372 7.806 8.370 -0.320 0.000 0.513 27 I N -2.232 118.235 120.570 -0.171 0.000 4.462 27 I HA 0.279 4.426 4.170 -0.039 0.000 0.204 27 I C -1.913 174.155 176.117 -0.083 0.000 0.796 27 I CA -1.795 59.450 61.300 -0.091 0.000 1.812 27 I CB 1.728 39.673 38.000 -0.092 0.000 1.113 27 I HN -0.025 8.106 8.210 -0.235 -0.061 0.371 28 S N -3.009 112.642 115.700 -0.082 0.000 2.705 28 S HA 0.380 4.818 4.470 -0.054 0.000 0.280 28 S C 0.282 174.841 174.600 -0.067 0.000 1.174 28 S CA -1.382 56.784 58.200 -0.056 0.000 0.823 28 S CB 2.646 65.835 63.200 -0.020 0.000 1.162 28 S HN -0.367 7.889 8.310 -0.090 0.000 0.487 29 R N 0.629 121.103 120.500 -0.042 0.000 2.127 29 R HA -0.322 3.985 4.340 -0.055 0.000 0.238 29 R C 2.161 178.447 176.300 -0.025 0.000 1.134 29 R CA 3.273 59.350 56.100 -0.037 0.000 0.975 29 R CB -0.242 30.048 30.300 -0.016 0.000 0.865 29 R HN 0.707 8.961 8.270 -0.028 0.000 0.447 30 E N -0.931 119.263 120.200 -0.011 0.000 2.023 30 E HA -0.348 4.006 4.350 0.011 0.002 0.196 30 E C 2.272 178.884 176.600 0.020 0.000 1.003 30 E CA 3.248 59.653 56.400 0.008 0.000 0.809 30 E CB -0.496 29.213 29.700 0.016 0.000 0.755 30 E HN 0.276 8.603 8.360 -0.011 0.025 0.449 31 E N -1.039 119.171 120.200 0.018 0.000 2.006 31 E HA -0.256 4.171 4.350 0.129 0.000 0.192 31 E C 2.494 179.091 176.600 -0.005 0.000 0.993 31 E CA 2.651 59.093 56.400 0.069 0.000 0.808 31 E CB 0.016 29.775 29.700 0.098 0.000 0.764 31 E HN -0.900 7.461 8.360 0.001 0.000 0.449 32 V N -0.305 119.505 119.914 -0.174 0.000 2.218 32 V HA -0.568 3.287 4.120 -0.442 0.000 0.251 32 V C 1.663 177.715 176.094 -0.071 0.000 1.057 32 V CA 4.729 66.884 62.300 -0.242 0.000 1.022 32 V CB -0.441 31.246 31.823 -0.227 0.000 0.645 32 V HN 0.031 8.111 8.190 -0.183 0.000 0.451 33 N N -1.288 117.388 118.700 -0.039 0.000 2.000 33 N HA -0.437 4.304 4.740 0.001 0.000 0.198 33 N C 2.047 177.576 175.510 0.032 0.000 1.057 33 N CA 3.258 56.308 53.050 0.001 0.000 0.858 33 N CB -0.256 38.232 38.487 0.002 0.000 1.057 33 N HN -0.331 7.918 8.380 -0.053 0.099 0.423 34 E N -1.548 118.677 120.200 0.041 0.000 2.279 34 E HA -0.422 3.956 4.350 0.047 0.000 0.205 34 E C 2.049 178.701 176.600 0.087 0.000 1.028 34 E CA 2.831 59.268 56.400 0.061 0.000 0.830 34 E CB -0.290 29.453 29.700 0.071 0.000 0.736 34 E HN -0.292 8.086 8.360 0.030 0.000 0.478 35 K N -3.247 117.225 120.400 0.121 0.000 2.244 35 K HA -0.026 4.380 4.320 0.144 0.000 0.200 35 K C 2.210 178.881 176.600 0.119 0.000 1.052 35 K CA 0.630 57.016 56.287 0.165 0.000 0.980 35 K CB 0.173 32.876 32.500 0.337 0.000 0.838 35 K HN -0.490 7.652 8.250 0.105 0.171 0.481 36 L N -0.574 120.699 121.223 0.084 0.000 2.591 36 L HA 0.180 4.568 4.340 0.080 0.000 0.228 36 L C 0.301 177.198 176.870 0.046 0.000 1.133 36 L CA 0.243 55.121 54.840 0.064 0.000 0.880 36 L CB -0.474 41.609 42.059 0.041 0.000 1.033 36 L HN 0.145 8.313 8.230 0.068 0.102 0.450 37 R N -3.695 116.831 120.500 0.045 0.000 2.276 37 R HA -0.122 4.234 4.340 0.026 0.000 0.203 37 R C -0.315 176.003 176.300 0.030 0.000 1.017 37 R CA 0.944 57.064 56.100 0.032 0.000 1.010 37 R CB 0.114 30.432 30.300 0.031 0.000 0.900 37 R HN -0.226 7.998 8.270 0.054 0.079 0.469 38 D N -1.189 119.233 120.400 0.038 0.000 2.668 38 D HA 0.210 4.864 4.640 0.023 0.000 0.247 38 D C -1.434 174.888 176.300 0.037 0.000 1.268 38 D CA 0.118 54.136 54.000 0.031 0.000 0.842 38 D CB 0.331 41.149 40.800 0.029 0.000 1.399 38 D HN -0.637 7.709 8.370 0.048 0.053 0.530 39 T N -0.744 113.830 114.554 0.034 0.000 2.647 39 T HA 0.154 4.529 4.350 0.041 0.000 0.295 39 T C -0.184 174.523 174.700 0.012 0.000 1.126 39 T CA -1.504 60.620 62.100 0.039 0.000 1.040 39 T CB 1.146 70.055 68.868 0.069 0.000 1.472 39 T HN -0.447 7.809 8.240 0.027 0.000 0.500 40 A N -0.269 122.552 122.820 0.001 0.000 2.264 40 A HA -0.113 4.163 4.320 -0.073 0.000 0.291 40 A C 0.023 177.548 177.584 -0.098 0.000 1.253 40 A CA 0.298 52.286 52.037 -0.080 0.000 0.865 40 A CB 0.256 19.151 19.000 -0.176 0.000 1.129 40 A HN 0.050 8.222 8.150 0.036 0.000 0.513 41 D N 0.098 120.389 120.400 -0.180 0.000 3.139 41 D HA -0.047 4.550 4.640 -0.072 0.000 0.268 41 D C -0.825 175.386 176.300 -0.147 0.000 1.322 41 D CA -0.479 53.443 54.000 -0.129 0.000 0.940 41 D CB -0.767 39.962 40.800 -0.117 0.000 1.050 41 D HN 0.078 8.283 8.370 -0.274 0.000 0.503 42 G N 0.945 109.690 108.800 -0.091 0.000 3.175 42 G HA2 -0.083 4.049 3.960 0.024 0.000 0.235 42 G HA3 -0.083 3.853 3.960 -0.040 0.000 0.235 42 G C -1.147 173.864 174.900 0.185 0.000 3.842 42 G CA -0.185 44.916 45.100 0.001 0.000 0.513 42 G HN -0.809 7.387 8.290 -0.055 0.061 0.341 43 T N 2.692 117.371 114.554 0.208 0.000 2.923 43 T HA 0.997 5.882 4.350 0.525 -0.220 0.281 43 T C -0.786 174.197 174.700 0.472 0.000 0.995 43 T CA -2.247 60.070 62.100 0.362 0.000 0.985 43 T CB 2.393 71.385 68.868 0.207 0.000 1.114 43 T HN -0.689 7.627 8.240 0.127 0.000 0.548 44 F N -2.283 117.741 119.950 0.123 0.000 2.651 44 F HA 0.727 5.499 4.527 0.048 -0.216 0.327 44 F C -3.011 172.884 175.800 0.158 0.000 1.133 44 F CA -1.070 56.985 58.000 0.091 0.000 1.076 44 F CB 1.901 40.930 39.000 0.049 0.000 1.315 44 F HN -0.318 8.128 8.300 0.243 0.000 0.499 45 L N -3.446 117.813 121.223 0.061 0.000 2.305 45 L HA 0.657 5.215 4.340 0.161 -0.122 0.239 45 L C -2.037 174.771 176.870 -0.104 0.000 1.146 45 L CA -1.752 53.081 54.840 -0.012 0.000 1.038 45 L CB 1.646 43.536 42.059 -0.281 0.000 1.591 45 L HN 0.439 8.722 8.230 0.089 0.000 0.438 46 V N -1.722 117.986 119.914 -0.344 0.000 2.815 46 V HA 0.268 4.222 4.120 -0.453 -0.106 0.314 46 V C -0.873 174.978 176.094 -0.404 0.000 1.064 46 V CA -1.683 60.297 62.300 -0.533 0.000 0.952 46 V CB 3.386 34.629 31.823 -0.967 0.000 1.020 46 V HN 0.070 8.034 8.190 -0.376 0.000 0.439 47 R N 4.162 124.499 120.500 -0.273 0.000 2.513 47 R HA 0.217 4.417 4.340 -0.233 0.000 0.301 47 R C -1.803 174.442 176.300 -0.091 0.000 0.968 47 R CA -2.929 53.063 56.100 -0.179 0.000 0.872 47 R CB 2.763 33.006 30.300 -0.094 0.000 1.177 47 R HN 0.223 8.270 8.270 -0.225 0.088 0.444 48 D N 4.491 124.830 120.400 -0.102 0.000 2.487 48 D HA -0.187 4.513 4.640 0.100 0.000 0.243 48 D C -0.452 175.919 176.300 0.118 0.000 1.154 48 D CA 1.133 55.152 54.000 0.031 0.000 0.876 48 D CB 0.889 41.684 40.800 -0.008 0.000 1.161 48 D HN 0.385 8.732 8.370 -0.146 -0.065 0.478 49 A N 7.602 130.559 122.820 0.228 0.000 3.175 49 A HA 0.308 4.689 4.320 0.102 0.000 0.289 49 A C -0.628 177.020 177.584 0.108 0.000 1.429 49 A CA -1.436 50.684 52.037 0.139 0.000 1.155 49 A CB -0.941 18.138 19.000 0.132 0.000 1.169 49 A HN -0.078 8.332 8.150 0.434 0.000 0.574 50 S N -0.570 115.184 115.700 0.089 0.000 2.840 50 S HA 0.029 4.541 4.470 0.071 0.000 0.235 50 S C 0.148 174.782 174.600 0.057 0.000 0.968 50 S CA 0.905 59.146 58.200 0.069 0.000 1.026 50 S CB -0.039 63.196 63.200 0.058 0.000 0.788 50 S HN -0.203 8.109 8.310 0.081 0.047 0.487 51 T N 0.771 115.361 114.554 0.061 0.000 3.258 51 T HA 0.187 4.565 4.350 0.047 0.000 0.259 51 T C -0.754 173.983 174.700 0.061 0.000 0.963 51 T CA 0.333 62.465 62.100 0.054 0.000 0.919 51 T CB -0.199 68.700 68.868 0.051 0.000 1.110 51 T HN -0.357 7.794 8.240 0.069 0.130 0.550 52 K N -1.248 119.194 120.400 0.070 0.000 2.195 52 K HA 0.015 4.384 4.320 0.082 0.000 0.153 52 K C -0.932 175.737 176.600 0.115 0.000 1.989 52 K CA 0.233 56.575 56.287 0.091 0.000 1.067 52 K CB 1.066 33.628 32.500 0.103 0.000 1.964 52 K HN -0.173 8.038 8.250 0.065 0.078 0.482 53 M N -4.506 115.139 119.600 0.075 0.000 2.714 53 M HA -0.389 4.098 4.480 0.011 0.000 0.175 53 M C -0.291 176.010 176.300 0.002 0.000 0.618 53 M CA 1.898 57.218 55.300 0.034 0.000 0.555 53 M CB -1.508 31.111 32.600 0.033 0.000 2.027 53 M HN 0.267 8.595 8.290 0.064 0.000 0.556 54 H N -3.899 115.190 119.070 0.032 0.000 3.771 54 H HA 0.134 4.724 4.556 0.058 0.000 0.260 54 H C -0.570 174.821 175.328 0.105 0.000 1.158 54 H CA 0.204 56.285 56.048 0.056 0.000 1.170 54 H CB 2.641 32.427 29.762 0.041 0.000 1.539 54 H HN 0.014 8.314 8.280 0.150 0.071 0.634 55 G N -1.567 107.334 108.800 0.169 0.000 2.521 55 G HA2 0.052 4.192 3.960 0.301 0.000 0.323 55 G HA3 0.052 4.089 3.960 0.129 0.000 0.323 55 G C -1.715 173.132 174.900 -0.089 0.000 1.211 55 G CA -1.115 44.070 45.100 0.142 0.000 0.979 55 G HN -0.359 8.009 8.290 0.131 0.000 0.490 56 D N -0.800 119.481 120.400 -0.200 0.000 2.267 56 D HA -0.007 4.147 4.640 -0.810 0.000 0.258 56 D C 0.313 176.179 176.300 -0.724 0.000 1.207 56 D CA 1.902 55.514 54.000 -0.646 0.000 0.954 56 D CB 1.108 41.618 40.800 -0.482 0.000 0.975 56 D HN 0.104 8.462 8.370 -0.021 0.000 0.371 57 Y N -5.955 114.387 120.300 0.071 0.000 3.265 57 Y HA 0.174 4.811 4.550 0.000 -0.087 0.285 57 Y C -1.030 174.881 175.900 0.019 0.000 1.889 57 Y CA -0.950 57.152 58.100 0.004 0.000 1.021 57 Y CB 3.299 41.705 38.460 -0.090 0.000 1.513 57 Y HN -0.479 7.744 8.280 -0.096 0.000 0.543 58 T N 0.640 115.294 114.554 0.168 0.000 3.237 58 T HA 0.271 4.771 4.350 0.142 -0.064 0.319 58 T C -1.557 173.156 174.700 0.022 0.000 1.037 58 T CA -0.062 62.098 62.100 0.101 0.000 1.048 58 T CB 1.799 70.719 68.868 0.088 0.000 1.081 58 T HN -0.007 8.323 8.240 0.150 0.000 0.455 59 L N 8.546 129.807 121.223 0.063 0.000 2.367 59 L HA 0.175 4.617 4.340 -0.064 -0.140 0.275 59 L C -1.170 175.730 176.870 0.049 0.000 1.129 59 L CA 0.233 55.092 54.840 0.031 0.000 0.839 59 L CB 1.104 43.230 42.059 0.112 0.000 1.133 59 L HN 0.459 8.775 8.230 0.143 0.000 0.453 60 T N 6.631 121.197 114.554 0.021 0.000 2.881 60 T HA 0.729 5.311 4.350 0.040 -0.208 0.290 60 T C -1.561 173.174 174.700 0.059 0.000 1.000 60 T CA -0.558 61.557 62.100 0.025 0.000 0.978 60 T CB 1.839 70.694 68.868 -0.023 0.000 0.997 60 T HN -0.080 8.159 8.240 -0.001 0.000 0.443 61 L N 2.539 123.800 121.223 0.063 0.000 2.388 61 L HA 0.714 5.250 4.340 0.146 -0.107 0.264 61 L C -2.101 174.807 176.870 0.064 0.000 0.998 61 L CA -2.159 52.739 54.840 0.096 0.000 0.817 61 L CB 3.398 45.504 42.059 0.078 0.000 1.338 61 L HN 0.746 9.003 8.230 0.046 0.000 0.414 62 R N 0.564 121.111 120.500 0.078 0.000 2.196 62 R HA 0.106 4.467 4.340 0.035 0.000 0.340 62 R C -1.079 175.240 176.300 0.031 0.000 1.043 62 R CA -1.385 54.743 56.100 0.048 0.000 0.883 62 R CB 0.228 30.561 30.300 0.054 0.000 1.078 62 R HN 0.075 8.302 8.270 0.119 0.114 0.462 63 K N 7.634 128.045 120.400 0.017 0.000 3.173 63 K HA -0.010 4.310 4.320 -0.000 0.000 0.255 63 K C 0.080 176.678 176.600 -0.003 0.000 1.235 63 K CA -0.425 55.864 56.287 0.004 0.000 1.250 63 K CB -0.549 31.954 32.500 0.005 0.000 1.382 63 K HN -0.139 8.122 8.250 0.019 0.000 0.421 64 G N -2.479 106.316 108.800 -0.007 0.000 2.241 64 G HA2 -0.243 3.774 3.960 -0.023 0.000 0.244 64 G HA3 -0.243 3.743 3.960 -0.015 -0.035 0.244 64 G C -0.441 174.457 174.900 -0.003 0.000 0.998 64 G CA 0.148 45.240 45.100 -0.013 0.000 0.621 64 G HN -0.337 7.857 8.290 -0.003 0.094 0.519 65 G N -3.305 105.497 108.800 0.004 0.000 3.990 65 G HA2 -0.091 3.875 3.960 0.010 0.000 0.213 65 G HA3 -0.091 3.872 3.960 0.005 0.000 0.213 65 G C -1.840 173.066 174.900 0.010 0.000 0.849 65 G CA 0.235 45.339 45.100 0.007 0.000 0.857 65 G HN -0.204 7.992 8.290 0.006 0.097 0.484 66 N N 1.779 120.485 118.700 0.010 0.000 2.485 66 N HA 0.166 4.913 4.740 0.012 0.000 0.243 66 N C -1.127 174.392 175.510 0.015 0.000 0.987 66 N CA -1.271 51.786 53.050 0.012 0.000 0.940 66 N CB 0.833 39.327 38.487 0.011 0.000 1.122 66 N HN -0.370 8.015 8.380 0.008 0.000 0.509 67 N N 6.292 125.002 118.700 0.016 0.000 2.429 67 N HA -0.177 4.751 4.740 0.022 -0.175 0.271 67 N C -0.608 174.915 175.510 0.021 0.000 1.272 67 N CA -0.154 52.906 53.050 0.018 0.000 0.921 67 N CB -0.486 38.007 38.487 0.011 0.000 1.128 67 N HN 0.315 8.704 8.380 0.014 0.000 0.481 68 K N 4.438 124.853 120.400 0.026 0.000 2.276 68 K HA 0.109 4.448 4.320 0.032 0.000 0.285 68 K C -1.723 174.902 176.600 0.041 0.000 1.062 68 K CA -0.944 55.362 56.287 0.032 0.000 0.918 68 K CB 1.423 33.940 32.500 0.028 0.000 1.055 68 K HN 0.519 8.689 8.250 0.026 0.096 0.477 69 L N 6.507 127.759 121.223 0.047 0.000 2.350 69 L HA 0.375 4.746 4.340 0.051 0.000 0.275 69 L C -0.510 176.417 176.870 0.094 0.000 1.099 69 L CA -0.226 54.650 54.840 0.060 0.000 0.808 69 L CB 1.627 43.717 42.059 0.051 0.000 1.149 69 L HN 0.320 8.576 8.230 0.044 0.000 0.442 70 I N 5.584 126.227 120.570 0.121 0.000 2.569 70 I HA 0.194 4.477 4.170 0.190 0.000 0.290 70 I C -1.990 174.257 176.117 0.215 0.000 1.088 70 I CA -0.872 60.542 61.300 0.190 0.000 1.047 70 I CB 4.087 42.227 38.000 0.234 0.000 1.237 70 I HN 0.953 9.140 8.210 0.102 0.084 0.421 71 K N 4.798 125.350 120.400 0.253 0.000 2.118 71 K HA 0.116 4.565 4.320 0.214 0.000 0.264 71 K C -0.825 175.942 176.600 0.280 0.000 1.000 71 K CA -0.486 55.966 56.287 0.276 0.000 0.929 71 K CB 1.347 34.025 32.500 0.297 0.000 1.021 71 K HN 0.115 8.521 8.250 0.260 0.000 0.463 72 I N 1.380 122.084 120.570 0.223 0.000 2.336 72 I HA 0.018 4.126 4.170 -0.103 0.000 0.292 72 I C -0.626 175.592 176.117 0.170 0.000 0.991 72 I CA -1.570 59.787 61.300 0.094 0.000 1.227 72 I CB 0.847 38.984 38.000 0.228 0.000 1.366 72 I HN -0.228 8.119 8.210 0.227 0.000 0.466 73 F N 8.109 128.246 119.950 0.312 0.000 2.334 73 F HA 0.260 4.867 4.527 0.134 0.000 0.365 73 F C -1.609 174.302 175.800 0.185 0.000 1.124 73 F CA -2.345 55.765 58.000 0.184 0.000 1.166 73 F CB -1.619 37.447 39.000 0.110 0.000 1.355 73 F HN -0.128 7.427 8.300 -1.241 0.000 0.532 74 H N 3.154 122.305 119.070 0.134 0.000 2.615 74 H HA 0.255 4.743 4.556 -0.112 0.000 0.346 74 H C -1.249 174.060 175.328 -0.031 0.000 1.200 74 H CA -1.691 54.321 56.048 -0.059 0.000 1.264 74 H CB 2.923 32.560 29.762 -0.208 0.000 1.699 74 H HN -0.291 8.167 8.280 0.296 0.000 0.567 75 R N -0.123 119.582 120.500 -1.325 0.000 3.609 75 R HA 0.117 4.110 4.340 -0.579 0.000 0.149 75 R C -0.768 174.996 176.300 -0.895 0.000 0.948 75 R CA 0.165 55.747 56.100 -0.863 0.000 1.014 75 R CB 1.576 31.663 30.300 -0.356 0.000 1.404 75 R HN 0.370 7.921 8.270 -1.199 0.000 0.493 76 D N -4.578 115.538 120.400 -0.472 0.000 2.473 76 D HA 0.096 4.757 4.640 0.035 0.000 0.242 76 D C 0.385 176.862 176.300 0.294 0.000 1.106 76 D CA 0.074 54.073 54.000 -0.000 0.000 0.854 76 D CB 2.140 42.919 40.800 -0.035 0.000 1.192 76 D HN -0.122 8.010 8.370 -0.397 0.000 0.503 77 G N -1.290 107.663 108.800 0.254 0.000 4.491 77 G HA2 -0.103 3.796 3.960 -0.101 0.000 0.216 77 G HA3 -0.103 3.863 3.960 0.010 0.000 0.216 77 G C -1.164 173.664 174.900 -0.121 0.000 0.705 77 G CA 0.207 45.328 45.100 0.035 0.000 0.832 77 G HN -0.260 8.072 8.290 0.071 0.000 0.602 78 K N -1.775 118.564 120.400 -0.101 0.000 2.760 78 K HA 0.198 4.447 4.320 -0.118 0.000 0.285 78 K C -1.710 174.615 176.600 -0.458 0.000 1.016 78 K CA -1.507 54.655 56.287 -0.208 0.000 1.087 78 K CB 1.471 33.860 32.500 -0.185 0.000 1.427 78 K HN -0.536 7.687 8.250 -0.046 0.000 0.524 79 Y N -3.496 116.716 120.300 -0.147 0.000 2.562 79 Y HA 0.078 4.703 4.550 0.125 0.000 0.345 79 Y C -0.922 174.949 175.900 -0.048 0.000 1.045 79 Y CA -0.474 57.630 58.100 0.008 0.000 1.028 79 Y CB 4.988 43.571 38.460 0.206 0.000 1.297 79 Y HN -0.203 7.888 8.280 -0.315 0.000 0.463 80 G N -0.898 108.158 108.800 0.426 0.000 2.644 80 G HA2 0.406 4.726 3.960 0.599 0.000 0.300 80 G HA3 0.406 4.755 3.960 0.555 -0.056 0.300 80 G C -2.747 172.466 174.900 0.522 0.000 1.395 80 G CA -0.997 44.437 45.100 0.555 0.000 0.964 80 G HN 0.146 8.697 8.290 0.435 0.000 0.511 81 F N 3.888 124.138 119.950 0.500 0.000 2.828 81 F HA 0.293 4.846 4.527 0.044 0.000 0.368 81 F C -0.909 175.075 175.800 0.306 0.000 0.877 81 F CA 1.089 59.230 58.000 0.235 0.000 1.071 81 F CB 3.291 42.354 39.000 0.105 0.000 1.006 81 F HN 0.187 9.075 8.300 0.980 0.000 0.598 82 S N -1.796 114.146 115.700 0.402 0.000 3.364 82 S HA 0.023 4.606 4.470 0.188 0.000 0.257 82 S C -0.362 174.381 174.600 0.237 0.000 1.098 82 S CA 0.122 58.465 58.200 0.238 0.000 0.888 82 S CB 1.515 64.824 63.200 0.181 0.000 0.925 82 S HN -0.300 8.332 8.310 0.538 0.000 0.442 83 D N 2.396 123.003 120.400 0.346 0.000 2.387 83 D HA 0.351 5.117 4.640 0.210 0.000 0.251 83 D C -0.686 175.832 176.300 0.363 0.000 1.141 83 D CA -1.581 52.631 54.000 0.354 0.000 0.987 83 D CB 0.524 41.595 40.800 0.452 0.000 1.116 83 D HN -0.304 8.287 8.370 0.367 0.000 0.491 84 P HA 0.012 4.509 4.420 0.128 0.000 0.246 84 P C -1.369 175.985 177.300 0.090 0.000 1.675 84 P CA -0.122 63.058 63.100 0.133 0.000 0.908 84 P CB -1.836 29.911 31.700 0.077 0.000 1.890 85 L N -1.913 119.373 121.223 0.104 0.000 3.521 85 L HA -0.451 3.882 4.340 -0.404 -0.235 0.653 85 L C -0.893 175.855 176.870 -0.204 0.000 1.077 85 L CA 0.916 55.666 54.840 -0.151 0.000 1.144 85 L CB -1.658 40.360 42.059 -0.068 0.000 1.447 85 L HN 0.442 8.728 8.230 0.272 0.107 0.811 86 T N -1.783 112.573 114.554 -0.331 0.000 3.211 86 T HA 0.082 4.364 4.350 -0.114 0.000 0.261 86 T C 0.719 175.363 174.700 -0.093 0.000 0.880 86 T CA 0.384 62.411 62.100 -0.121 0.000 0.903 86 T CB 1.024 69.922 68.868 0.051 0.000 1.264 86 T HN 0.056 7.890 8.240 -0.678 0.000 0.532 87 F N -0.351 119.659 119.950 0.099 0.000 2.333 87 F HA -0.047 4.524 4.527 0.074 0.000 0.300 87 F C 0.662 176.539 175.800 0.129 0.000 1.083 87 F CA 0.015 58.073 58.000 0.097 0.000 1.395 87 F CB -1.057 38.000 39.000 0.094 0.000 1.056 87 F HN -0.261 7.939 8.300 -0.166 0.000 0.529 88 N N -5.215 113.322 118.700 -0.273 0.000 2.661 88 N HA -0.446 4.304 4.740 -0.131 -0.088 0.249 88 N C -1.544 174.134 175.510 0.280 0.000 1.142 88 N CA 1.075 54.107 53.050 -0.030 0.000 0.727 88 N CB -1.565 36.923 38.487 0.002 0.000 1.099 88 N HN 0.655 8.481 8.380 -0.843 0.047 0.558 89 S N -3.751 112.221 115.700 0.454 0.000 2.572 89 S HA 0.255 4.954 4.470 0.382 0.000 0.274 89 S C -0.630 174.154 174.600 0.307 0.000 1.150 89 S CA -1.989 56.439 58.200 0.379 0.000 0.944 89 S CB 4.003 67.359 63.200 0.259 0.000 1.071 89 S HN -0.669 7.965 8.310 0.643 0.062 0.479 90 V N 3.448 123.379 119.914 0.028 0.000 2.446 90 V HA -0.219 3.827 4.120 -0.123 0.000 0.244 90 V C 0.758 176.774 176.094 -0.129 0.000 1.039 90 V CA 2.359 64.563 62.300 -0.161 0.000 1.045 90 V CB -0.794 30.815 31.823 -0.357 0.000 0.681 90 V HN 0.697 8.892 8.190 0.008 0.000 0.459 91 V N -0.379 119.542 119.914 0.011 0.000 2.380 91 V HA -0.297 3.872 4.120 0.082 0.000 0.251 91 V C 2.697 178.811 176.094 0.033 0.000 1.063 91 V CA 3.275 65.635 62.300 0.101 0.000 1.055 91 V CB -1.277 30.672 31.823 0.210 0.000 0.657 91 V HN -0.195 8.036 8.190 0.069 0.000 0.455 92 E N -0.775 119.458 120.200 0.055 0.000 2.046 92 E HA -0.215 4.172 4.350 0.062 0.000 0.190 92 E C 2.084 178.679 176.600 -0.009 0.000 0.982 92 E CA 3.007 59.440 56.400 0.056 0.000 0.800 92 E CB -0.313 29.454 29.700 0.112 0.000 0.756 92 E HN -0.035 8.362 8.360 0.090 0.017 0.449 93 L N -0.323 120.854 121.223 -0.078 0.000 1.950 93 L HA -0.315 3.899 4.340 -0.211 0.000 0.210 93 L C 1.734 178.538 176.870 -0.109 0.000 1.079 93 L CA 3.322 58.059 54.840 -0.172 0.000 0.754 93 L CB 0.131 42.018 42.059 -0.287 0.000 0.889 93 L HN -0.798 7.348 8.230 -0.028 0.068 0.433 94 I N -1.576 118.862 120.570 -0.220 0.000 2.285 94 I HA -0.580 3.466 4.170 -0.206 0.000 0.253 94 I C 1.841 177.820 176.117 -0.230 0.000 1.104 94 I CA 2.586 63.691 61.300 -0.326 0.000 1.372 94 I CB -1.266 36.264 38.000 -0.784 0.000 1.057 94 I HN 0.131 8.173 8.210 -0.280 0.000 0.431 95 N N -0.134 118.469 118.700 -0.162 0.000 2.084 95 N HA -0.369 4.322 4.740 -0.081 0.000 0.190 95 N C 1.608 177.050 175.510 -0.115 0.000 1.030 95 N CA 3.281 56.277 53.050 -0.091 0.000 0.849 95 N CB -0.509 37.960 38.487 -0.030 0.000 1.012 95 N HN -0.390 7.875 8.380 -0.153 0.023 0.423 96 H N -0.627 118.327 119.070 -0.193 0.000 2.489 96 H HA -0.242 4.187 4.556 -0.212 0.000 0.293 96 H C 2.345 177.453 175.328 -0.368 0.000 1.066 96 H CA 3.847 59.724 56.048 -0.287 0.000 1.305 96 H CB 0.340 29.867 29.762 -0.392 0.000 1.386 96 H HN -0.038 8.157 8.280 0.002 0.085 0.551 97 Y N -3.718 116.542 120.300 -0.067 0.000 2.503 97 Y HA -0.037 4.473 4.550 -0.068 0.000 0.277 97 Y C 1.190 176.980 175.900 -0.182 0.000 1.102 97 Y CA 2.071 60.099 58.100 -0.119 0.000 1.261 97 Y CB 0.102 38.464 38.460 -0.164 0.000 1.096 97 Y HN -0.903 7.194 8.280 -0.036 0.161 0.546 98 R N -1.021 119.438 120.500 -0.069 0.000 2.096 98 R HA -0.349 3.877 4.340 -0.189 0.000 0.235 98 R C 1.782 178.024 176.300 -0.096 0.000 1.127 98 R CA 3.158 59.186 56.100 -0.121 0.000 0.968 98 R CB -0.162 30.087 30.300 -0.085 0.000 0.861 98 R HN 0.245 8.264 8.270 -0.081 0.202 0.440 99 N N -4.237 114.404 118.700 -0.098 0.000 2.395 99 N HA -0.024 4.665 4.740 -0.085 0.000 0.175 99 N C -0.005 175.457 175.510 -0.079 0.000 1.029 99 N CA 1.958 54.949 53.050 -0.098 0.000 0.897 99 N CB 0.603 39.011 38.487 -0.130 0.000 0.991 99 N HN -0.476 7.826 8.380 -0.115 0.008 0.441 100 E N -1.383 118.777 120.200 -0.067 0.000 3.416 100 E HA 0.141 4.473 4.350 -0.030 0.000 0.363 100 E C -1.178 175.442 176.600 0.033 0.000 0.572 100 E CA 0.065 56.452 56.400 -0.022 0.000 1.746 100 E CB 1.430 31.108 29.700 -0.036 0.000 2.273 100 E HN -0.636 7.579 8.360 -0.079 0.098 0.514 101 S N -2.473 113.310 115.700 0.138 0.000 2.709 101 S HA 0.031 4.534 4.470 0.055 0.000 0.305 101 S C -1.771 172.968 174.600 0.232 0.000 0.974 101 S CA -0.144 58.131 58.200 0.125 0.000 0.837 101 S CB 1.652 64.886 63.200 0.057 0.000 1.032 101 S HN -0.045 8.388 8.310 0.204 0.000 0.461 102 L N 3.608 124.839 121.223 0.012 0.000 2.451 102 L HA -0.039 4.147 4.340 -0.257 0.000 0.272 102 L C -0.387 176.491 176.870 0.012 0.000 1.258 102 L CA 0.194 54.924 54.840 -0.183 0.000 1.132 102 L CB -1.401 40.370 42.059 -0.481 0.000 1.361 102 L HN 0.453 8.632 8.230 -0.085 0.000 0.438 103 A N 2.946 125.846 122.820 0.132 0.000 2.308 103 A HA 0.124 4.488 4.320 0.074 0.000 0.217 103 A C 0.297 177.952 177.584 0.118 0.000 1.216 103 A CA 1.215 53.315 52.037 0.106 0.000 0.864 103 A CB 0.168 19.228 19.000 0.100 0.000 0.902 103 A HN 0.099 8.372 8.150 0.244 0.023 0.499 104 Q N -1.405 118.491 119.800 0.160 0.000 2.297 104 Q HA -0.128 4.265 4.340 0.087 0.000 0.203 104 Q C 1.102 177.156 176.000 0.090 0.000 0.931 104 Q CA 1.609 57.486 55.803 0.123 0.000 0.885 104 Q CB 0.142 28.972 28.738 0.154 0.000 0.991 104 Q HN 0.098 8.416 8.270 0.189 0.065 0.498 105 Y N -1.084 119.192 120.300 -0.040 0.000 2.073 105 Y HA -0.298 4.224 4.550 -0.047 0.000 0.257 105 Y C 1.182 177.066 175.900 -0.027 0.000 1.093 105 Y CA 2.181 60.254 58.100 -0.046 0.000 1.076 105 Y CB 0.261 38.681 38.460 -0.066 0.000 0.984 105 Y HN -0.414 8.078 8.280 0.353 0.000 0.478 106 N N -1.634 117.171 118.700 0.175 0.000 2.420 106 N HA 0.317 5.092 4.740 0.058 0.000 0.249 106 N C -2.119 173.423 175.510 0.053 0.000 1.033 106 N CA -1.372 51.727 53.050 0.083 0.000 0.944 106 N CB 0.866 39.398 38.487 0.075 0.000 1.113 106 N HN 0.079 8.595 8.380 0.227 0.000 0.502 107 P HA 0.112 4.550 4.420 0.031 0.000 0.288 107 P C -0.148 177.165 177.300 0.023 0.000 1.291 107 P CA -0.120 62.995 63.100 0.025 0.000 0.766 107 P CB 0.867 32.574 31.700 0.012 0.000 1.242 108 K N -6.204 114.207 120.400 0.018 0.000 3.548 108 K HA -0.304 4.024 4.320 0.014 0.000 0.303 108 K C -1.013 175.597 176.600 0.018 0.000 1.234 108 K CA 1.609 57.905 56.287 0.016 0.000 1.024 108 K CB -1.083 31.425 32.500 0.012 0.000 1.306 108 K HN 0.447 8.707 8.250 0.017 0.000 0.423 109 L N -8.308 112.929 121.223 0.023 0.000 2.579 109 L HA 0.419 4.771 4.340 0.020 0.000 0.242 109 L C -2.310 174.577 176.870 0.029 0.000 1.115 109 L CA -1.058 53.795 54.840 0.023 0.000 1.066 109 L CB 2.273 44.343 42.059 0.019 0.000 1.588 109 L HN -0.711 7.366 8.230 0.027 0.169 0.391 110 D N -3.721 116.694 120.400 0.024 0.000 2.648 110 D HA 0.195 4.854 4.640 0.033 0.000 0.244 110 D C -1.848 174.457 176.300 0.007 0.000 1.244 110 D CA -0.519 53.496 54.000 0.025 0.000 0.772 110 D CB 2.837 43.657 40.800 0.032 0.000 1.379 110 D HN -0.246 8.135 8.370 0.019 0.000 0.428 111 V N -2.113 117.792 119.914 -0.014 0.000 2.914 111 V HA 0.308 4.416 4.120 -0.020 0.000 0.314 111 V C -1.504 174.558 176.094 -0.054 0.000 1.084 111 V CA -2.372 59.903 62.300 -0.041 0.000 0.963 111 V CB 2.752 34.523 31.823 -0.086 0.000 1.025 111 V HN 0.027 8.209 8.190 -0.014 0.000 0.432 112 K N 1.853 122.232 120.400 -0.034 0.000 2.579 112 K HA 0.274 4.543 4.320 -0.085 0.000 0.250 112 K C -0.798 175.781 176.600 -0.035 0.000 0.952 112 K CA -1.249 55.016 56.287 -0.037 0.000 0.857 112 K CB 0.612 33.131 32.500 0.032 0.000 1.123 112 K HN 0.113 8.357 8.250 -0.010 0.000 0.433 113 L N 1.160 122.231 121.223 -0.253 0.000 2.598 113 L HA 0.327 4.653 4.340 -0.024 0.000 0.241 113 L C -1.260 175.348 176.870 -0.436 0.000 1.244 113 L CA -0.654 53.930 54.840 -0.428 0.000 1.198 113 L CB -1.241 40.149 42.059 -1.115 0.000 1.448 113 L HN 0.499 8.534 8.230 -0.324 0.000 0.406 114 L N 1.321 122.382 121.223 -0.269 0.000 2.928 114 L HA 0.090 4.287 4.340 -0.238 0.000 0.236 114 L C -0.411 175.880 176.870 -0.965 0.000 1.290 114 L CA 0.482 54.970 54.840 -0.587 0.000 1.099 114 L CB 0.117 41.741 42.059 -0.725 0.000 1.437 114 L HN -0.447 7.700 8.230 -0.048 0.055 0.493 115 Y N -3.790 116.759 120.300 0.415 0.000 2.516 115 Y HA 0.283 4.968 4.550 0.225 0.000 0.329 115 Y C -2.535 173.578 175.900 0.355 0.000 1.095 115 Y CA -3.669 54.623 58.100 0.321 0.000 1.213 115 Y CB -0.373 38.209 38.460 0.203 0.000 1.109 115 Y HN -0.355 8.201 8.280 0.625 0.099 0.630 116 P HA 0.162 4.229 4.420 -0.809 -0.133 0.277 116 P C -0.994 176.297 177.300 -0.016 0.000 1.271 116 P CA -1.049 61.883 63.100 -0.279 0.000 0.795 116 P CB 0.946 32.471 31.700 -0.291 0.000 1.101 117 V N -4.835 115.092 119.914 0.022 0.000 2.925 117 V HA 0.418 4.593 4.120 0.091 0.000 0.311 117 V C -1.136 175.106 176.094 0.247 0.000 1.104 117 V CA -1.694 60.707 62.300 0.169 0.000 0.954 117 V CB 3.365 35.364 31.823 0.293 0.000 1.022 117 V HN 0.003 8.163 8.190 -0.050 0.000 0.427 118 S N 3.073 118.736 115.700 -0.062 0.000 2.715 118 S HA 0.109 3.882 4.470 -1.162 0.000 0.284 118 S C -1.110 173.203 174.600 -0.479 0.000 1.216 118 S CA 0.016 57.943 58.200 -0.455 0.000 0.970 118 S CB 0.526 63.618 63.200 -0.181 0.000 1.273 118 S HN 0.232 8.501 8.310 -0.068 0.000 0.509 119 K N -0.229 119.927 120.400 -0.407 0.000 2.483 119 K HA 0.321 4.482 4.320 -0.266 0.000 0.206 119 K C 0.013 176.518 176.600 -0.158 0.000 1.086 119 K CA -0.265 55.844 56.287 -0.296 0.000 1.052 119 K CB 0.116 32.395 32.500 -0.369 0.000 0.904 119 K HN 0.291 8.332 8.250 -0.348 0.000 0.557 120 Y N 0.000 120.163 120.300 -0.228 0.000 2.660 120 Y HA 0.000 4.454 4.550 -0.160 0.000 0.201 120 Y CA 0.000 57.998 58.100 -0.170 0.000 1.940 120 Y CB 0.000 38.357 38.460 -0.171 0.000 1.050 120 Y HN 0.000 8.273 8.280 0.080 0.055 0.758