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 2k3w_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSTLQKAIDL VTKATEEDKA KNYEEALRLY QHAVEYFLHA IKYEAHSDKA DATA SEQUENCE KESIRAKCVQ YLDRAEKLKD YLR 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 3 T C 0.000 174.710 174.700 0.016 0.000 0.000 3 T CA 0.000 62.100 62.100 -0.001 0.000 0.000 3 T CB 0.000 68.856 68.868 -0.020 0.000 0.000 4 S N 4.268 119.982 115.700 0.024 0.000 2.573 4 S HA 0.009 4.512 4.470 0.057 0.000 0.277 4 S C 1.479 176.112 174.600 0.055 0.000 1.346 4 S CA 0.055 58.284 58.200 0.049 0.000 1.034 4 S CB 0.612 63.849 63.200 0.062 0.000 0.879 4 S HN 0.231 8.552 8.310 0.018 0.000 0.528 5 T N 5.242 119.847 114.554 0.084 0.000 2.746 5 T HA -0.303 4.150 4.350 0.173 0.000 0.267 5 T C 1.336 176.079 174.700 0.072 0.000 1.039 5 T CA 4.119 66.287 62.100 0.114 0.000 1.142 5 T CB 0.091 69.020 68.868 0.101 0.000 0.866 5 T HN 0.304 8.757 8.240 0.095 -0.155 0.444 6 L N 1.010 122.255 121.223 0.035 0.000 2.046 6 L HA -0.369 3.854 4.340 -0.195 0.000 0.208 6 L C 1.538 178.324 176.870 -0.141 0.000 1.077 6 L CA 4.149 58.947 54.840 -0.069 0.000 0.747 6 L CB -0.363 41.715 42.059 0.030 0.000 0.896 6 L HN -0.147 8.138 8.230 0.090 0.000 0.432 7 Q N -0.784 118.983 119.800 -0.055 0.000 2.096 7 Q HA -0.340 3.972 4.340 -0.047 0.000 0.204 7 Q C 2.393 178.307 176.000 -0.143 0.000 0.982 7 Q CA 3.246 59.010 55.803 -0.066 0.000 0.850 7 Q CB -0.925 27.796 28.738 -0.028 0.000 0.901 7 Q HN 0.289 8.556 8.270 -0.006 0.000 0.422 8 K N -1.062 119.243 120.400 -0.159 0.000 2.057 8 K HA -0.301 3.857 4.320 -0.270 0.000 0.207 8 K C 2.069 178.384 176.600 -0.475 0.000 1.049 8 K CA 2.608 58.716 56.287 -0.298 0.000 0.931 8 K CB -0.349 31.985 32.500 -0.278 0.000 0.714 8 K HN -0.269 7.929 8.250 -0.080 0.003 0.440 9 A N -0.150 122.354 122.820 -0.526 0.000 1.883 9 A HA -0.284 3.627 4.320 -0.682 0.000 0.217 9 A C 2.236 179.441 177.584 -0.630 0.000 1.186 9 A CA 3.227 54.735 52.037 -0.882 0.000 0.624 9 A CB -0.756 17.077 19.000 -1.944 0.000 0.822 9 A HN -0.197 7.642 8.150 -0.375 0.086 0.444 10 I N -1.978 118.368 120.570 -0.372 0.000 2.226 10 I HA -0.597 3.709 4.170 0.226 0.000 0.245 10 I C 1.598 177.658 176.117 -0.095 0.000 1.100 10 I CA 4.388 65.684 61.300 -0.006 0.000 1.374 10 I CB -0.427 37.615 38.000 0.070 0.000 1.057 10 I HN 0.116 8.079 8.210 -0.411 0.000 0.413 11 D N 0.505 120.807 120.400 -0.163 0.000 2.104 11 D HA -0.261 4.311 4.640 -0.114 0.000 0.194 11 D C 2.450 178.632 176.300 -0.197 0.000 0.994 11 D CA 3.414 57.317 54.000 -0.161 0.000 0.830 11 D CB -0.084 40.607 40.800 -0.181 0.000 0.959 11 D HN -0.240 7.947 8.370 -0.193 0.067 0.452 12 L N -1.235 119.825 121.223 -0.271 0.000 2.046 12 L HA -0.328 3.859 4.340 -0.256 0.000 0.208 12 L C 2.452 179.169 176.870 -0.256 0.000 1.077 12 L CA 3.176 57.852 54.840 -0.273 0.000 0.747 12 L CB -0.032 41.827 42.059 -0.332 0.000 0.896 12 L HN 0.127 8.157 8.230 -0.332 0.000 0.432 13 V N 0.097 119.868 119.914 -0.238 0.000 2.358 13 V HA -0.490 3.361 4.120 -0.449 0.000 0.246 13 V C 1.503 177.445 176.094 -0.252 0.000 1.047 13 V CA 4.424 66.537 62.300 -0.312 0.000 1.035 13 V CB 0.011 31.646 31.823 -0.314 0.000 0.658 13 V HN 0.133 8.200 8.190 -0.205 0.000 0.452 14 T N 2.455 116.922 114.554 -0.144 0.000 2.652 14 T HA -0.413 3.907 4.350 -0.049 0.000 0.267 14 T C 1.786 176.416 174.700 -0.117 0.000 1.039 14 T CA 5.242 67.289 62.100 -0.089 0.000 1.153 14 T CB -0.366 68.467 68.868 -0.059 0.000 0.863 14 T HN 0.202 8.257 8.240 -0.127 0.109 0.428 15 K N 1.916 122.229 120.400 -0.146 0.000 2.057 15 K HA -0.266 4.210 4.320 -0.102 -0.218 0.207 15 K C 1.871 178.362 176.600 -0.182 0.000 1.049 15 K CA 3.161 59.365 56.287 -0.139 0.000 0.931 15 K CB -0.023 32.392 32.500 -0.142 0.000 0.714 15 K HN -0.475 7.683 8.250 -0.154 0.000 0.440 16 A N -1.809 120.827 122.820 -0.306 0.000 1.917 16 A HA -0.357 3.744 4.320 -0.365 0.000 0.219 16 A C 1.894 179.269 177.584 -0.349 0.000 1.182 16 A CA 3.401 55.138 52.037 -0.501 0.000 0.633 16 A CB -0.818 17.515 19.000 -1.112 0.000 0.819 16 A HN 0.001 7.890 8.150 -0.316 0.072 0.448 17 T N -2.561 111.862 114.554 -0.218 0.000 2.788 17 T HA -0.368 4.075 4.350 0.154 0.000 0.268 17 T C 2.007 176.722 174.700 0.026 0.000 1.044 17 T CA 3.482 65.593 62.100 0.018 0.000 1.139 17 T CB 0.012 68.920 68.868 0.066 0.000 0.867 17 T HN -0.095 7.909 8.240 -0.247 0.087 0.454 18 E N 1.882 122.068 120.200 -0.023 0.000 2.110 18 E HA -0.336 4.019 4.350 0.008 0.000 0.193 18 E C 2.300 178.895 176.600 -0.009 0.000 0.988 18 E CA 3.077 59.470 56.400 -0.012 0.000 0.804 18 E CB -0.486 29.195 29.700 -0.032 0.000 0.745 18 E HN -0.501 7.735 8.360 -0.060 0.088 0.458 19 E N -0.744 119.439 120.200 -0.028 0.000 2.072 19 E HA -0.287 4.042 4.350 -0.035 0.000 0.191 19 E C 2.235 178.849 176.600 0.023 0.000 0.985 19 E CA 2.662 59.049 56.400 -0.023 0.000 0.801 19 E CB -0.567 29.108 29.700 -0.041 0.000 0.750 19 E HN -0.002 8.230 8.360 -0.060 0.093 0.452 20 D N 0.155 120.616 120.400 0.102 0.000 2.123 20 D HA -0.266 4.545 4.640 0.286 0.000 0.196 20 D C 2.671 179.071 176.300 0.166 0.000 0.992 20 D CA 3.065 57.198 54.000 0.222 0.000 0.833 20 D CB -0.425 40.572 40.800 0.327 0.000 0.954 20 D HN 0.043 8.384 8.370 0.078 0.076 0.455 21 K N -0.474 119.990 120.400 0.106 0.000 2.097 21 K HA -0.208 4.173 4.320 0.102 0.000 0.205 21 K C 1.693 178.316 176.600 0.038 0.000 1.050 21 K CA 2.308 58.642 56.287 0.078 0.000 0.938 21 K CB -0.013 32.521 32.500 0.055 0.000 0.718 21 K HN -0.453 7.766 8.250 0.091 0.086 0.442 22 A N -3.368 119.453 122.820 0.003 0.000 2.255 22 A HA -0.060 4.247 4.320 -0.021 0.000 0.206 22 A C -0.993 176.536 177.584 -0.092 0.000 1.193 22 A CA 0.390 52.406 52.037 -0.034 0.000 0.794 22 A CB -0.168 18.807 19.000 -0.042 0.000 0.794 22 A HN -0.369 7.701 8.150 0.008 0.084 0.481 23 K N -8.237 112.095 120.400 -0.114 0.000 3.230 23 K HA -0.453 3.739 4.320 -0.315 -0.061 0.285 23 K C -1.043 175.124 176.600 -0.722 0.000 1.196 23 K CA 0.374 56.438 56.287 -0.372 0.000 0.838 23 K CB -3.504 28.864 32.500 -0.221 0.000 1.262 23 K HN -0.326 7.666 8.250 -0.019 0.246 0.492 24 N N 0.726 119.189 118.700 -0.396 0.000 3.301 24 N HA 0.251 4.787 4.740 -0.340 0.000 0.289 24 N C -0.324 175.108 175.510 -0.131 0.000 1.343 24 N CA -1.817 51.064 53.050 -0.282 0.000 1.136 24 N CB -1.207 37.211 38.487 -0.116 0.000 1.402 24 N HN 0.391 8.525 8.380 -0.202 0.125 0.516 25 Y N 1.008 121.379 120.300 0.117 0.000 2.165 25 Y HA -0.406 4.249 4.550 0.176 0.000 0.286 25 Y C 1.859 177.813 175.900 0.089 0.000 1.155 25 Y CA 2.728 60.912 58.100 0.140 0.000 1.164 25 Y CB -0.792 37.781 38.460 0.188 0.000 0.978 25 Y HN -0.643 6.876 8.280 -1.187 0.049 0.513 26 E N -1.259 119.035 120.200 0.157 0.000 2.031 26 E HA -0.433 3.974 4.350 0.095 0.000 0.193 26 E C 2.463 179.109 176.600 0.076 0.000 0.994 26 E CA 3.504 59.960 56.400 0.093 0.000 0.800 26 E CB -1.053 28.676 29.700 0.049 0.000 0.752 26 E HN 0.230 8.642 8.360 0.101 0.008 0.447 27 E N -0.396 119.828 120.200 0.041 0.000 2.051 27 E HA -0.230 4.135 4.350 0.024 0.000 0.192 27 E C 2.035 178.656 176.600 0.034 0.000 0.991 27 E CA 2.879 59.292 56.400 0.022 0.000 0.799 27 E CB -0.592 29.098 29.700 -0.015 0.000 0.748 27 E HN 0.047 8.417 8.360 0.017 0.000 0.449 28 A N -0.168 122.692 122.820 0.067 0.000 1.908 28 A HA -0.339 3.922 4.320 -0.097 0.000 0.218 28 A C 1.672 179.387 177.584 0.219 0.000 1.181 28 A CA 3.359 55.442 52.037 0.077 0.000 0.627 28 A CB -0.438 18.711 19.000 0.249 0.000 0.818 28 A HN 0.626 8.711 8.150 0.077 0.111 0.445 29 L N -1.033 120.361 121.223 0.284 0.000 2.012 29 L HA -0.394 4.204 4.340 0.430 0.000 0.210 29 L C 1.593 178.581 176.870 0.196 0.000 1.073 29 L CA 3.321 58.331 54.840 0.284 0.000 0.748 29 L CB -0.313 41.840 42.059 0.157 0.000 0.891 29 L HN 0.336 8.592 8.230 0.238 0.116 0.431 30 R N -1.840 118.737 120.500 0.128 0.000 2.081 30 R HA -0.380 4.009 4.340 0.082 0.000 0.235 30 R C 2.760 179.169 176.300 0.181 0.000 1.131 30 R CA 3.765 59.940 56.100 0.125 0.000 0.960 30 R CB -0.187 30.188 30.300 0.126 0.000 0.856 30 R HN -0.447 7.891 8.270 0.114 0.000 0.436 31 L N -0.741 120.533 121.223 0.086 0.000 2.093 31 L HA -0.274 4.113 4.340 0.079 0.000 0.208 31 L C 2.427 179.284 176.870 -0.022 0.000 1.085 31 L CA 3.075 57.911 54.840 -0.007 0.000 0.755 31 L CB -0.271 41.678 42.059 -0.183 0.000 0.904 31 L HN -0.113 8.142 8.230 0.043 0.000 0.435 32 Y N -1.192 119.139 120.300 0.051 0.000 2.128 32 Y HA -0.523 4.023 4.550 -0.006 0.000 0.284 32 Y C 2.522 178.466 175.900 0.073 0.000 1.154 32 Y CA 4.279 62.408 58.100 0.048 0.000 1.149 32 Y CB -0.686 37.824 38.460 0.084 0.000 0.976 32 Y HN 0.385 8.520 8.280 0.061 0.182 0.505 33 Q N -2.131 117.796 119.800 0.210 0.000 2.084 33 Q HA -0.474 3.948 4.340 0.137 0.000 0.202 33 Q C 2.377 178.412 176.000 0.058 0.000 0.978 33 Q CA 3.610 59.468 55.803 0.092 0.000 0.844 33 Q CB -0.106 28.615 28.738 -0.028 0.000 0.898 33 Q HN -0.084 8.311 8.270 0.208 0.000 0.426 34 H N 0.714 119.844 119.070 0.099 0.000 2.299 34 H HA -0.341 4.306 4.556 0.152 0.000 0.302 34 H C 1.909 177.301 175.328 0.107 0.000 1.078 34 H CA 3.563 59.666 56.048 0.091 0.000 1.323 34 H CB 0.039 29.789 29.762 -0.019 0.000 1.381 34 H HN -0.409 7.854 8.280 0.094 0.074 0.498 35 A N -0.783 122.122 122.820 0.141 0.000 1.892 35 A HA -0.400 3.834 4.320 -0.144 0.000 0.218 35 A C 1.824 179.607 177.584 0.332 0.000 1.188 35 A CA 3.349 55.425 52.037 0.065 0.000 0.631 35 A CB -0.658 18.345 19.000 0.006 0.000 0.822 35 A HN 0.498 8.608 8.150 0.117 0.111 0.447 36 V N -1.080 119.075 119.914 0.401 0.000 2.332 36 V HA -0.469 4.059 4.120 0.680 0.000 0.248 36 V C 1.893 178.217 176.094 0.385 0.000 1.055 36 V CA 4.373 66.958 62.300 0.474 0.000 1.038 36 V CB -1.062 30.964 31.823 0.339 0.000 0.651 36 V HN -0.193 8.183 8.190 0.309 0.000 0.450 37 E N 0.501 120.880 120.200 0.298 0.000 2.070 37 E HA -0.391 4.071 4.350 0.186 0.000 0.197 37 E C 2.672 179.401 176.600 0.215 0.000 1.004 37 E CA 3.456 59.995 56.400 0.231 0.000 0.805 37 E CB -0.401 29.420 29.700 0.203 0.000 0.744 37 E HN -0.548 7.892 8.360 0.277 0.086 0.451 38 Y N -1.595 118.725 120.300 0.032 0.000 2.224 38 Y HA -0.357 4.168 4.550 -0.042 0.000 0.289 38 Y C 2.674 178.570 175.900 -0.008 0.000 1.146 38 Y CA 3.214 61.274 58.100 -0.065 0.000 1.182 38 Y CB -0.339 37.980 38.460 -0.235 0.000 0.983 38 Y HN -0.308 8.326 8.280 0.590 0.000 0.524 39 F N -0.900 119.212 119.950 0.270 0.000 2.102 39 F HA -0.402 4.240 4.527 0.191 0.000 0.298 39 F C 1.941 177.856 175.800 0.191 0.000 1.105 39 F CA 4.692 62.816 58.000 0.208 0.000 1.239 39 F CB -0.407 38.718 39.000 0.207 0.000 0.991 39 F HN -0.037 8.354 8.300 0.284 0.079 0.474 40 L N -2.603 118.848 121.223 0.381 0.000 2.083 40 L HA -0.515 3.972 4.340 0.246 0.000 0.209 40 L C 2.046 179.070 176.870 0.256 0.000 1.083 40 L CA 3.221 58.222 54.840 0.269 0.000 0.752 40 L CB -0.608 41.583 42.059 0.219 0.000 0.899 40 L HN 0.352 8.821 8.230 0.399 0.000 0.433 41 H N -0.954 118.204 119.070 0.147 0.000 2.423 41 H HA -0.354 4.383 4.556 0.302 0.000 0.297 41 H C 1.367 176.829 175.328 0.224 0.000 1.075 41 H CA 3.736 59.856 56.048 0.120 0.000 1.342 41 H CB 0.418 30.038 29.762 -0.236 0.000 1.395 41 H HN -0.123 8.237 8.280 0.289 0.094 0.530 42 A N -0.438 122.564 122.820 0.305 0.000 1.873 42 A HA -0.273 4.234 4.320 0.312 0.000 0.215 42 A C 2.107 179.873 177.584 0.303 0.000 1.186 42 A CA 3.162 55.378 52.037 0.299 0.000 0.616 42 A CB -0.735 18.424 19.000 0.265 0.000 0.823 42 A HN 0.044 8.243 8.150 0.296 0.129 0.442 43 I N -5.907 114.825 120.570 0.269 0.000 2.394 43 I HA -0.434 3.915 4.170 0.298 0.000 0.251 43 I C 1.817 178.008 176.117 0.124 0.000 1.136 43 I CA 2.997 64.431 61.300 0.223 0.000 1.425 43 I CB -0.683 37.425 38.000 0.179 0.000 1.079 43 I HN -0.464 7.908 8.210 0.270 0.000 0.425 44 K N -0.379 120.079 120.400 0.095 0.000 2.067 44 K HA -0.219 4.053 4.320 -0.080 0.000 0.203 44 K C 2.057 178.534 176.600 -0.205 0.000 1.048 44 K CA 2.913 59.161 56.287 -0.064 0.000 0.954 44 K CB 0.204 32.649 32.500 -0.092 0.000 0.737 44 K HN -0.625 7.701 8.250 0.157 0.018 0.444 45 Y N -4.055 116.109 120.300 -0.227 0.000 2.517 45 Y HA -0.068 4.380 4.550 -0.170 0.000 0.281 45 Y C -0.178 175.691 175.900 -0.052 0.000 1.125 45 Y CA 1.381 59.364 58.100 -0.194 0.000 1.283 45 Y CB 0.663 38.917 38.460 -0.343 0.000 1.042 45 Y HN 0.017 8.323 8.280 0.243 0.120 0.547 46 E N -2.405 117.876 120.200 0.134 0.000 2.256 46 E HA 0.238 4.596 4.350 0.012 0.000 0.267 46 E C -2.025 174.528 176.600 -0.078 0.000 0.892 46 E CA -1.819 54.614 56.400 0.056 0.000 0.775 46 E CB 3.394 33.215 29.700 0.202 0.000 1.207 46 E HN -0.281 8.040 8.360 0.164 0.137 0.420 47 A N 2.480 125.118 122.820 -0.304 0.000 2.306 47 A HA 0.126 4.361 4.320 -0.141 0.000 0.314 47 A C -0.828 176.328 177.584 -0.713 0.000 1.164 47 A CA -0.084 51.764 52.037 -0.315 0.000 0.822 47 A CB 0.971 19.853 19.000 -0.197 0.000 1.130 47 A HN 0.197 8.168 8.150 -0.300 0.000 0.496 48 H N 1.048 120.141 119.070 0.039 0.000 3.042 48 H HA 0.093 4.675 4.556 0.042 0.000 0.346 48 H C -1.381 173.967 175.328 0.034 0.000 1.294 48 H CA -0.929 55.145 56.048 0.044 0.000 1.141 48 H CB 2.849 32.649 29.762 0.063 0.000 1.872 48 H HN 0.014 8.292 8.280 -0.004 0.000 0.541 49 S N 0.396 116.198 115.700 0.170 0.000 2.580 49 S HA -0.136 4.375 4.470 0.068 0.000 0.261 49 S C 1.111 175.762 174.600 0.085 0.000 1.366 49 S CA 0.136 58.393 58.200 0.095 0.000 0.996 49 S CB 0.980 64.227 63.200 0.078 0.000 0.902 49 S HN 0.216 8.650 8.310 0.206 0.000 0.566 50 D N 3.029 123.462 120.400 0.054 0.000 2.084 50 D HA -0.274 4.394 4.640 0.046 0.000 0.194 50 D C 1.752 178.076 176.300 0.039 0.000 0.990 50 D CA 3.620 57.646 54.000 0.042 0.000 0.826 50 D CB -0.342 40.474 40.800 0.027 0.000 0.971 50 D HN 0.428 8.825 8.370 0.045 0.000 0.453 51 K N -0.872 119.548 120.400 0.034 0.000 2.160 51 K HA -0.343 3.987 4.320 0.016 0.000 0.206 51 K C 2.087 178.702 176.600 0.026 0.000 1.047 51 K CA 2.963 59.264 56.287 0.024 0.000 0.930 51 K CB -0.715 31.799 32.500 0.022 0.000 0.720 51 K HN 0.136 8.406 8.250 0.033 0.000 0.450 52 A N -0.525 122.322 122.820 0.044 0.000 1.855 52 A HA -0.184 4.145 4.320 0.016 0.000 0.215 52 A C 2.272 179.881 177.584 0.042 0.000 1.191 52 A CA 2.762 54.823 52.037 0.039 0.000 0.613 52 A CB -0.827 18.216 19.000 0.070 0.000 0.829 52 A HN -0.088 7.979 8.150 0.058 0.118 0.442 53 K N -1.340 119.102 120.400 0.070 0.000 2.044 53 K HA -0.396 3.978 4.320 0.089 0.000 0.210 53 K C 2.656 179.277 176.600 0.034 0.000 1.049 53 K CA 3.432 59.761 56.287 0.069 0.000 0.927 53 K CB -0.592 31.951 32.500 0.071 0.000 0.713 53 K HN -0.288 8.014 8.250 0.086 0.000 0.443 54 E N -1.103 119.109 120.200 0.020 0.000 2.118 54 E HA -0.331 4.019 4.350 -0.001 0.000 0.195 54 E C 2.689 179.277 176.600 -0.021 0.000 0.992 54 E CA 2.930 59.330 56.400 -0.000 0.000 0.804 54 E CB -0.634 29.065 29.700 -0.001 0.000 0.741 54 E HN 0.060 8.437 8.360 0.027 0.000 0.458 55 S N -0.369 115.320 115.700 -0.019 0.000 2.368 55 S HA -0.241 4.195 4.470 -0.056 0.000 0.225 55 S C 2.037 176.588 174.600 -0.082 0.000 1.030 55 S CA 3.672 61.844 58.200 -0.046 0.000 0.999 55 S CB -0.364 62.819 63.200 -0.028 0.000 0.844 55 S HN -0.409 7.799 8.310 -0.003 0.101 0.459 56 I N 1.012 121.554 120.570 -0.047 0.000 2.202 56 I HA -0.402 3.650 4.170 -0.196 0.000 0.242 56 I C 1.969 178.045 176.117 -0.067 0.000 1.091 56 I CA 1.696 62.955 61.300 -0.068 0.000 1.368 56 I CB -1.561 36.484 38.000 0.075 0.000 1.058 56 I HN -0.100 8.025 8.210 -0.008 0.080 0.410 57 R N -0.610 119.877 120.500 -0.022 0.000 2.096 57 R HA -0.352 3.993 4.340 0.008 0.000 0.235 57 R C 2.459 178.720 176.300 -0.065 0.000 1.127 57 R CA 3.873 59.962 56.100 -0.018 0.000 0.968 57 R CB -0.411 29.889 30.300 -0.001 0.000 0.861 57 R HN 0.621 8.781 8.270 -0.003 0.108 0.440 58 A N -0.070 122.695 122.820 -0.092 0.000 1.854 58 A HA -0.166 4.092 4.320 -0.103 0.000 0.214 58 A C 2.161 179.612 177.584 -0.222 0.000 1.192 58 A CA 3.112 55.073 52.037 -0.126 0.000 0.611 58 A CB -0.696 18.239 19.000 -0.107 0.000 0.832 58 A HN 0.288 8.190 8.150 -0.079 0.200 0.442 59 K N -1.515 118.706 120.400 -0.298 0.000 2.097 59 K HA -0.221 3.710 4.320 -0.649 0.000 0.205 59 K C 2.112 178.318 176.600 -0.656 0.000 1.050 59 K CA 2.134 58.069 56.287 -0.586 0.000 0.938 59 K CB -0.628 31.554 32.500 -0.531 0.000 0.718 59 K HN -0.092 8.018 8.250 -0.234 0.000 0.442 60 C N -0.508 118.635 119.300 -0.262 0.000 2.413 60 C HA -0.403 4.177 4.460 0.200 0.000 0.277 60 C C 1.354 176.323 174.990 -0.035 0.000 1.228 60 C CA 5.946 64.957 59.018 -0.013 0.000 1.731 60 C CB -0.504 27.268 27.740 0.054 0.000 2.042 60 C HN 0.713 8.684 8.230 -0.222 0.126 0.468 61 V N -0.282 119.578 119.914 -0.090 0.000 2.594 61 V HA -0.441 3.663 4.120 -0.026 0.000 0.253 61 V C 1.003 177.024 176.094 -0.122 0.000 1.069 61 V CA 3.378 65.634 62.300 -0.073 0.000 1.082 61 V CB 0.057 31.838 31.823 -0.069 0.000 0.680 61 V HN -0.466 7.660 8.190 -0.105 0.000 0.469 62 Q N -0.087 119.565 119.800 -0.248 0.000 2.049 62 Q HA -0.328 3.895 4.340 -0.194 0.000 0.198 62 Q C 2.653 178.511 176.000 -0.237 0.000 0.971 62 Q CA 3.593 59.220 55.803 -0.293 0.000 0.833 62 Q CB -0.068 28.402 28.738 -0.445 0.000 0.896 62 Q HN -0.591 7.349 8.270 -0.316 0.141 0.434 63 Y N -0.410 119.858 120.300 -0.053 0.000 2.145 63 Y HA -0.336 4.122 4.550 -0.154 0.000 0.286 63 Y C 2.479 178.316 175.900 -0.104 0.000 1.145 63 Y CA 2.634 60.708 58.100 -0.043 0.000 1.148 63 Y CB -0.571 37.987 38.460 0.163 0.000 0.981 63 Y HN 0.361 8.212 8.280 -0.540 0.104 0.507 64 L N -1.206 120.091 121.223 0.122 0.000 2.017 64 L HA -0.547 3.847 4.340 0.090 0.000 0.208 64 L C 1.765 178.624 176.870 -0.018 0.000 1.073 64 L CA 3.385 58.261 54.840 0.061 0.000 0.745 64 L CB -0.392 41.703 42.059 0.061 0.000 0.894 64 L HN 0.298 8.610 8.230 0.136 0.000 0.432 65 D N -1.740 118.633 120.400 -0.045 0.000 2.133 65 D HA -0.364 4.423 4.640 -0.042 -0.172 0.192 65 D C 2.146 178.393 176.300 -0.088 0.000 1.001 65 D CA 3.282 57.245 54.000 -0.061 0.000 0.844 65 D CB 0.010 40.768 40.800 -0.071 0.000 0.944 65 D HN -0.218 8.125 8.370 -0.045 0.000 0.447 66 R N -1.815 118.593 120.500 -0.153 0.000 2.081 66 R HA -0.305 3.948 4.340 -0.145 0.000 0.235 66 R C 2.410 178.589 176.300 -0.202 0.000 1.131 66 R CA 2.579 58.543 56.100 -0.225 0.000 0.960 66 R CB -0.491 29.539 30.300 -0.449 0.000 0.856 66 R HN -0.366 7.810 8.270 -0.158 -0.001 0.436 67 A N -0.200 122.504 122.820 -0.193 0.000 1.933 67 A HA -0.296 4.005 4.320 -0.032 0.000 0.218 67 A C 1.983 179.545 177.584 -0.038 0.000 1.175 67 A CA 3.079 55.080 52.037 -0.060 0.000 0.628 67 A CB -0.722 18.300 19.000 0.036 0.000 0.814 67 A HN 0.271 8.219 8.150 -0.212 0.074 0.444 68 E N -1.223 118.953 120.200 -0.040 0.000 2.017 68 E HA -0.437 3.897 4.350 -0.027 0.000 0.193 68 E C 2.683 179.259 176.600 -0.039 0.000 0.997 68 E CA 3.343 59.724 56.400 -0.032 0.000 0.804 68 E CB -0.044 29.642 29.700 -0.024 0.000 0.757 68 E HN 0.298 8.422 8.360 -0.047 0.208 0.448 69 K N -1.029 119.355 120.400 -0.027 0.000 2.097 69 K HA -0.291 4.041 4.320 0.019 0.000 0.206 69 K C 2.340 178.947 176.600 0.011 0.000 1.049 69 K CA 2.897 59.193 56.287 0.015 0.000 0.933 69 K CB -0.407 32.111 32.500 0.029 0.000 0.717 69 K HN -0.302 7.926 8.250 -0.035 0.000 0.442 70 L N -0.276 120.923 121.223 -0.040 0.000 2.017 70 L HA -0.403 3.901 4.340 -0.060 0.000 0.208 70 L C 2.286 178.881 176.870 -0.458 0.000 1.073 70 L CA 3.111 57.854 54.840 -0.160 0.000 0.745 70 L CB -0.291 41.765 42.059 -0.005 0.000 0.894 70 L HN 0.062 8.260 8.230 -0.034 0.012 0.432 71 K N -1.672 118.592 120.400 -0.228 0.000 2.288 71 K HA -0.336 3.847 4.320 -0.228 0.000 0.201 71 K C 2.354 178.824 176.600 -0.216 0.000 1.048 71 K CA 3.077 59.242 56.287 -0.203 0.000 0.956 71 K CB -0.347 32.099 32.500 -0.090 0.000 0.746 71 K HN -0.259 7.915 8.250 -0.127 0.000 0.461 72 D N 0.508 120.802 120.400 -0.176 0.000 2.077 72 D HA -0.264 4.339 4.640 -0.061 0.000 0.196 72 D C 1.587 177.841 176.300 -0.077 0.000 0.986 72 D CA 2.943 56.892 54.000 -0.085 0.000 0.829 72 D CB -0.034 40.759 40.800 -0.011 0.000 0.983 72 D HN -0.193 7.919 8.370 -0.156 0.165 0.453 73 Y N -3.664 116.613 120.300 -0.038 0.000 2.395 73 Y HA -0.054 4.479 4.550 -0.029 0.000 0.293 73 Y C 1.067 176.955 175.900 -0.021 0.000 1.123 73 Y CA 1.191 59.267 58.100 -0.040 0.000 1.227 73 Y CB -0.027 38.388 38.460 -0.074 0.000 1.012 73 Y HN -0.500 7.711 8.280 -0.115 0.000 0.552 74 L N -0.677 120.036 121.223 -0.850 0.000 2.017 74 L HA -0.293 3.906 4.340 -0.234 0.000 0.208 74 L C 1.591 178.381 176.870 -0.133 0.000 1.073 74 L CA 1.695 56.267 54.840 -0.446 0.000 0.745 74 L CB 0.151 41.932 42.059 -0.464 0.000 0.894 74 L HN -0.429 7.033 8.230 -1.245 0.020 0.432 75 R N 0.000 120.423 120.500 -0.129 0.000 2.786 75 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 75 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 75 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 75 R HN 0.000 8.155 8.270 -0.192 0.000 0.535