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 6fdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 4.439 4.320 0.199 0.000 0.244 1 A C 0.000 177.671 177.584 0.145 0.000 1.274 1 A CA 0.000 52.125 52.037 0.146 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 F N -0.461 119.500 119.950 0.019 0.000 2.403 2 F HA 0.587 5.274 4.527 0.072 -0.117 0.326 2 F C 0.126 175.951 175.800 0.041 0.000 1.081 2 F CA -1.004 57.022 58.000 0.043 0.000 1.041 2 F CB 2.554 41.577 39.000 0.038 0.000 1.234 2 F HN -0.413 8.160 8.300 0.456 0.000 0.503 3 V N 0.483 120.521 119.914 0.207 0.000 2.623 3 V HA 0.188 4.522 4.120 0.158 -0.119 0.304 3 V C -1.422 174.819 176.094 0.244 0.000 1.054 3 V CA -1.545 60.868 62.300 0.188 0.000 0.882 3 V CB 3.492 35.412 31.823 0.162 0.000 1.002 3 V HN 0.625 8.951 8.190 0.227 0.000 0.424 4 V N 7.596 127.646 119.914 0.226 0.000 2.461 4 V HA 0.041 4.297 4.120 0.227 0.000 0.275 4 V C -0.056 176.215 176.094 0.294 0.000 1.047 4 V CA -0.403 62.032 62.300 0.225 0.000 0.955 4 V CB -0.634 31.230 31.823 0.068 0.000 0.988 4 V HN 0.237 8.866 8.190 0.195 -0.322 0.471 5 T N 2.004 116.633 114.554 0.124 0.000 2.768 5 T HA 0.245 4.020 4.350 -0.958 0.000 0.268 5 T C -0.010 174.350 174.700 -0.567 0.000 0.969 5 T CA -2.616 59.207 62.100 -0.462 0.000 1.008 5 T CB 2.827 71.548 68.868 -0.246 0.000 1.371 5 T HN 0.291 8.634 8.240 0.173 0.000 0.587 6 D N 0.291 120.161 120.400 -0.883 0.000 2.123 6 D HA -0.319 4.053 4.640 -0.446 0.000 0.196 6 D C 1.587 177.871 176.300 -0.027 0.000 0.992 6 D CA 4.279 58.028 54.000 -0.419 0.000 0.833 6 D CB 0.250 40.953 40.800 -0.161 0.000 0.954 6 D HN 0.165 7.999 8.370 -0.894 0.000 0.455 7 N N -1.470 117.255 118.700 0.042 0.000 2.443 7 N HA -0.239 4.583 4.740 0.136 0.000 0.184 7 N C 1.596 177.207 175.510 0.168 0.000 1.037 7 N CA 2.052 55.178 53.050 0.128 0.000 0.896 7 N CB -0.191 38.380 38.487 0.139 0.000 0.959 7 N HN 0.113 8.502 8.380 0.014 0.000 0.442 8 C N -0.611 118.822 119.300 0.221 0.000 2.425 8 C HA -0.266 4.311 4.460 0.196 0.000 0.277 8 C C 0.201 175.340 174.990 0.248 0.000 1.280 8 C CA 1.259 60.436 59.018 0.265 0.000 1.744 8 C CB -1.040 26.927 27.740 0.379 0.000 1.989 8 C HN -0.737 7.590 8.230 0.224 0.037 0.491 9 I N 1.097 121.824 120.570 0.262 0.000 2.741 9 I HA -0.350 4.183 4.170 0.213 -0.235 0.288 9 I C -0.025 176.068 176.117 -0.040 0.000 1.192 9 I CA 2.151 63.524 61.300 0.121 0.000 1.426 9 I CB -0.417 37.573 38.000 -0.016 0.000 1.367 9 I HN -0.667 7.673 8.210 0.254 0.022 0.563 10 K N 1.088 121.400 120.400 -0.147 0.000 3.500 10 K HA -0.511 3.611 4.320 -0.330 0.000 0.313 10 K C 0.167 176.643 176.600 -0.206 0.000 1.338 10 K CA 2.212 58.292 56.287 -0.346 0.000 0.963 10 K CB -2.110 29.855 32.500 -0.893 0.000 1.267 10 K HN 0.414 8.615 8.250 -0.082 0.000 0.448 11 C N -2.463 116.747 119.300 -0.150 0.000 2.463 11 C HA 0.060 4.310 4.460 -0.351 0.000 0.322 11 C C -0.868 173.864 174.990 -0.429 0.000 1.556 11 C CA 0.987 59.804 59.018 -0.334 0.000 2.225 11 C CB 2.491 30.049 27.740 -0.304 0.000 1.995 11 C HN 0.037 8.117 8.230 -0.087 0.098 0.678 12 K N -0.273 119.995 120.400 -0.221 0.000 3.451 12 K HA -0.424 3.868 4.320 -0.047 0.000 0.273 12 K C 0.311 176.821 176.600 -0.150 0.000 0.944 12 K CA 0.603 56.815 56.287 -0.126 0.000 0.734 12 K CB -1.411 31.035 32.500 -0.092 0.000 1.437 12 K HN -0.188 7.991 8.250 -0.118 0.000 0.454 13 Y N -1.732 118.557 120.300 -0.018 0.000 2.224 13 Y HA -0.349 4.186 4.550 -0.025 0.000 0.289 13 Y C 1.332 177.189 175.900 -0.073 0.000 1.146 13 Y CA 2.999 61.078 58.100 -0.036 0.000 1.182 13 Y CB -0.159 38.283 38.460 -0.030 0.000 0.983 13 Y HN 0.410 8.668 8.280 -0.037 0.000 0.524 14 T N -7.373 107.199 114.554 0.030 0.000 4.543 14 T HA -0.494 3.757 4.350 -0.165 0.000 0.313 14 T C -0.488 174.142 174.700 -0.117 0.000 1.051 14 T CA 1.035 63.078 62.100 -0.095 0.000 2.160 14 T CB -1.457 67.351 68.868 -0.100 0.000 1.904 14 T HN 0.060 8.294 8.240 0.040 0.030 0.924 15 D N 0.170 120.530 120.400 -0.066 0.000 2.178 15 D HA -0.064 4.641 4.640 -0.088 -0.118 0.202 15 D C 2.056 178.255 176.300 -0.168 0.000 0.974 15 D CA 1.904 55.846 54.000 -0.097 0.000 0.841 15 D CB -0.611 40.141 40.800 -0.079 0.000 0.953 15 D HN 0.417 8.734 8.370 0.002 0.055 0.478 16 C N -2.688 116.467 119.300 -0.242 0.000 2.413 16 C HA -0.176 4.160 4.460 -0.206 0.000 0.276 16 C C 2.171 176.862 174.990 -0.499 0.000 1.248 16 C CA 2.382 61.184 59.018 -0.359 0.000 1.742 16 C CB -1.438 25.997 27.740 -0.508 0.000 2.017 16 C HN 0.136 8.212 8.230 -0.213 0.026 0.481 17 V N -0.626 118.912 119.914 -0.627 0.000 2.490 17 V HA -0.320 3.435 4.120 -0.610 0.000 0.250 17 V C 1.677 177.658 176.094 -0.189 0.000 1.061 17 V CA 2.910 64.920 62.300 -0.483 0.000 1.064 17 V CB -0.877 30.729 31.823 -0.363 0.000 0.670 17 V HN -0.453 7.369 8.190 -0.578 0.022 0.461 18 E N -0.781 119.323 120.200 -0.160 0.000 2.204 18 E HA -0.221 4.081 4.350 -0.079 0.000 0.194 18 E C 0.857 177.419 176.600 -0.064 0.000 0.989 18 E CA 2.445 58.790 56.400 -0.092 0.000 0.824 18 E CB -0.129 29.520 29.700 -0.085 0.000 0.756 18 E HN -0.549 7.659 8.360 -0.190 0.038 0.477 19 V N -7.774 112.102 119.914 -0.064 0.000 3.506 19 V HA 0.111 4.210 4.120 -0.036 0.000 0.263 19 V C 0.250 176.341 176.094 -0.006 0.000 1.203 19 V CA -1.224 61.055 62.300 -0.036 0.000 1.133 19 V CB -0.223 31.575 31.823 -0.041 0.000 0.802 19 V HN -0.617 7.496 8.190 -0.088 0.024 0.459 20 C N 4.391 123.709 119.300 0.031 0.000 2.624 20 C HA 0.191 4.698 4.460 0.079 0.000 0.397 20 C C 0.380 175.395 174.990 0.042 0.000 1.331 20 C CA -1.726 57.346 59.018 0.090 0.000 1.716 20 C CB -0.691 27.205 27.740 0.261 0.000 2.452 20 C HN -0.460 7.620 8.230 0.011 0.157 0.586 21 P HA -0.015 4.406 4.420 0.001 0.000 0.221 21 P C -0.378 176.926 177.300 0.008 0.000 1.150 21 P CA 1.466 64.569 63.100 0.004 0.000 0.800 21 P CB 0.025 31.721 31.700 -0.006 0.000 0.787 22 V N -7.110 112.813 119.914 0.015 0.000 3.578 22 V HA 0.222 4.345 4.120 0.006 0.000 0.290 22 V C -0.888 175.213 176.094 0.013 0.000 1.376 22 V CA -1.039 61.267 62.300 0.010 0.000 1.083 22 V CB 0.613 32.440 31.823 0.007 0.000 0.911 22 V HN -0.664 7.500 8.190 0.021 0.039 0.433 23 D N -0.182 120.236 120.400 0.030 0.000 2.737 23 D HA -0.289 4.386 4.640 0.058 0.000 0.238 23 D C -0.236 176.044 176.300 -0.033 0.000 1.157 23 D CA 1.457 55.466 54.000 0.016 0.000 0.694 23 D CB -2.002 38.786 40.800 -0.020 0.000 1.021 23 D HN -0.411 7.987 8.370 0.046 0.000 0.420 24 C N -6.775 112.523 119.300 -0.005 0.000 2.647 24 C HA 0.294 4.770 4.460 0.026 0.000 0.296 24 C C -1.164 173.742 174.990 -0.139 0.000 1.403 24 C CA -2.496 56.509 59.018 -0.021 0.000 1.781 24 C CB 0.173 27.928 27.740 0.025 0.000 2.464 24 C HN -0.568 7.688 8.230 0.044 0.000 0.559 25 F N 0.632 120.477 119.950 -0.174 0.000 2.399 25 F HA 0.945 5.735 4.527 0.068 -0.222 0.334 25 F C -0.856 174.687 175.800 -0.429 0.000 1.097 25 F CA -1.648 56.276 58.000 -0.127 0.000 1.076 25 F CB 2.445 41.392 39.000 -0.089 0.000 1.162 25 F HN -0.446 7.858 8.300 0.107 0.060 0.495 26 Y N 0.383 120.857 120.300 0.290 0.000 2.425 26 Y HA 0.378 5.206 4.550 0.229 -0.140 0.344 26 Y C -1.560 174.519 175.900 0.299 0.000 0.969 26 Y CA -1.564 56.705 58.100 0.281 0.000 1.052 26 Y CB 3.841 42.484 38.460 0.306 0.000 1.215 26 Y HN 0.790 9.333 8.280 0.438 0.000 0.451 27 E N 3.162 123.512 120.200 0.249 0.000 2.151 27 E HA 0.270 4.572 4.350 -0.079 0.000 0.275 27 E C -1.275 174.914 176.600 -0.684 0.000 0.936 27 E CA -1.572 54.772 56.400 -0.094 0.000 0.777 27 E CB 3.231 32.868 29.700 -0.105 0.000 1.108 27 E HN -0.007 8.520 8.360 0.278 0.000 0.401 28 G N 4.075 112.149 108.800 -1.211 0.000 2.509 28 G HA2 0.545 3.136 3.960 -2.280 0.000 0.328 28 G HA3 0.545 3.010 3.960 -2.491 0.000 0.328 28 G C -1.892 172.601 174.900 -0.679 0.000 1.194 28 G CA -2.480 41.514 45.100 -1.844 0.000 0.967 28 G HN 0.008 7.845 8.290 -0.755 0.000 0.488 29 P HA -0.124 4.171 4.420 -0.209 0.000 0.218 29 P C -1.410 175.807 177.300 -0.139 0.000 1.148 29 P CA 1.968 64.939 63.100 -0.215 0.000 0.822 29 P CB 0.550 32.174 31.700 -0.128 0.000 0.784 30 N N -6.632 112.022 118.700 -0.077 0.000 2.390 30 N HA -0.004 4.700 4.740 -0.060 0.000 0.259 30 N C -2.252 173.346 175.510 0.148 0.000 1.395 30 N CA -1.145 51.893 53.050 -0.020 0.000 0.852 30 N CB 0.206 38.653 38.487 -0.067 0.000 1.371 30 N HN -0.032 8.283 8.380 -0.067 0.024 0.491 31 F N -0.990 118.932 119.950 -0.047 0.000 2.744 31 F HA 0.257 4.839 4.527 0.092 0.000 0.311 31 F C -3.152 172.727 175.800 0.132 0.000 1.144 31 F CA -0.035 58.026 58.000 0.101 0.000 0.938 31 F CB 3.144 42.311 39.000 0.278 0.000 1.292 31 F HN -0.995 7.342 8.300 0.062 0.000 0.444 32 L N 2.948 123.950 121.223 -0.367 0.000 2.354 32 L HA 0.755 5.254 4.340 0.021 -0.146 0.269 32 L C -1.515 175.135 176.870 -0.368 0.000 1.005 32 L CA -1.921 52.816 54.840 -0.171 0.000 0.819 32 L CB 3.777 45.845 42.059 0.014 0.000 1.311 32 L HN -0.312 7.560 8.230 -0.596 0.000 0.423 33 V N -2.167 117.800 119.914 0.088 0.000 3.074 33 V HA 0.553 4.749 4.120 -0.040 -0.100 0.314 33 V C -2.008 174.162 176.094 0.126 0.000 1.117 33 V CA -3.077 59.270 62.300 0.078 0.000 1.014 33 V CB 3.884 35.779 31.823 0.120 0.000 1.057 33 V HN 0.683 9.046 8.190 0.288 0.000 0.438 34 I N 0.774 121.334 120.570 -0.016 0.000 2.377 34 I HA 0.245 4.436 4.170 -0.277 -0.188 0.293 34 I C -1.113 175.022 176.117 0.030 0.000 0.987 34 I CA -1.273 59.936 61.300 -0.152 0.000 1.185 34 I CB 2.296 40.137 38.000 -0.265 0.000 1.341 34 I HN -0.324 8.163 8.210 0.011 -0.270 0.455 35 H N 8.648 127.752 119.070 0.056 0.000 2.878 35 H HA 0.302 4.843 4.556 -0.024 0.000 0.290 35 H C -0.709 174.624 175.328 0.007 0.000 1.065 35 H CA -1.136 54.928 56.048 0.027 0.000 1.477 35 H CB 2.244 32.063 29.762 0.096 0.000 1.484 35 H HN 0.007 8.457 8.280 0.284 0.000 0.504 36 P HA 0.014 4.478 4.420 0.072 0.000 0.221 36 P C -0.306 177.074 177.300 0.134 0.000 1.150 36 P CA 1.546 64.685 63.100 0.064 0.000 0.800 36 P CB 0.497 32.188 31.700 -0.014 0.000 0.787 37 D N -2.778 117.772 120.400 0.249 0.000 2.289 37 D HA -0.008 4.705 4.640 0.121 0.000 0.207 37 D C 0.913 177.294 176.300 0.136 0.000 0.966 37 D CA 1.322 55.438 54.000 0.193 0.000 0.868 37 D CB -0.000 40.933 40.800 0.221 0.000 0.943 37 D HN -0.322 8.225 8.370 0.343 0.029 0.514 38 E N -1.476 118.825 120.200 0.168 0.000 2.216 38 E HA -0.031 4.324 4.350 0.010 0.000 0.192 38 E C 0.254 176.888 176.600 0.057 0.000 0.973 38 E CA 0.233 56.660 56.400 0.045 0.000 0.851 38 E CB 1.002 30.687 29.700 -0.026 0.000 0.804 38 E HN -0.379 8.153 8.360 0.347 0.036 0.477 39 C N 0.342 119.688 119.300 0.077 0.000 2.611 39 C HA -0.197 4.271 4.460 0.014 0.000 0.416 39 C C 0.461 175.486 174.990 0.060 0.000 1.366 39 C CA 1.380 60.428 59.018 0.049 0.000 1.761 39 C CB -0.045 27.738 27.740 0.073 0.000 2.619 39 C HN -0.555 7.744 8.230 0.115 0.000 0.606 40 I N 1.461 122.053 120.570 0.037 0.000 3.941 40 I HA 0.178 4.378 4.170 0.051 0.000 0.335 40 I C -0.924 175.225 176.117 0.053 0.000 1.402 40 I CA -1.169 60.154 61.300 0.039 0.000 1.112 40 I CB 0.090 38.100 38.000 0.017 0.000 1.043 40 I HN 0.092 8.310 8.210 0.014 0.000 0.395 41 D N -0.915 119.534 120.400 0.083 0.000 2.772 41 D HA -0.374 4.416 4.640 0.249 0.000 0.233 41 D C 0.515 176.805 176.300 -0.017 0.000 1.143 41 D CA 1.536 55.635 54.000 0.165 0.000 0.700 41 D CB -1.957 39.014 40.800 0.284 0.000 1.076 41 D HN -0.361 7.985 8.370 0.082 0.073 0.430 42 C N -4.855 114.362 119.300 -0.138 0.000 2.456 42 C HA -0.163 4.258 4.460 -0.065 0.000 0.279 42 C C 0.846 175.698 174.990 -0.231 0.000 1.427 42 C CA -0.347 58.591 59.018 -0.132 0.000 1.778 42 C CB -0.464 27.216 27.740 -0.101 0.000 1.842 42 C HN 0.136 8.264 8.230 -0.138 0.019 0.531 43 A N -1.475 121.012 122.820 -0.555 0.000 3.172 43 A HA -0.363 2.999 4.320 -1.598 0.000 0.263 43 A C 0.147 177.511 177.584 -0.366 0.000 1.215 43 A CA 0.988 52.587 52.037 -0.730 0.000 1.065 43 A CB -1.970 16.913 19.000 -0.194 0.000 1.148 43 A HN -0.076 7.589 8.150 -0.734 0.044 0.904 44 L N -2.600 118.470 121.223 -0.256 0.000 2.131 44 L HA -0.334 3.943 4.340 -0.104 0.000 0.210 44 L C 1.094 177.905 176.870 -0.099 0.000 1.092 44 L CA 2.156 56.918 54.840 -0.130 0.000 0.759 44 L CB -0.478 41.528 42.059 -0.089 0.000 0.903 44 L HN -0.500 7.498 8.230 -0.270 0.070 0.435 45 C N -6.983 112.257 119.300 -0.100 0.000 2.450 45 C HA -0.147 4.305 4.460 -0.015 0.000 0.279 45 C C 1.902 176.890 174.990 -0.004 0.000 1.335 45 C CA 0.171 59.184 59.018 -0.008 0.000 1.749 45 C CB -1.397 26.437 27.740 0.158 0.000 1.963 45 C HN -0.062 8.044 8.230 -0.162 0.026 0.501 46 E N 1.927 122.117 120.200 -0.016 0.000 2.070 46 E HA -0.144 4.237 4.350 0.053 0.000 0.197 46 E C -0.881 175.706 176.600 -0.022 0.000 1.004 46 E CA 4.232 60.649 56.400 0.029 0.000 0.805 46 E CB -1.729 28.041 29.700 0.116 0.000 0.744 46 E HN -0.420 7.889 8.360 -0.085 0.000 0.451 47 P HA -0.012 4.382 4.420 -0.044 0.000 0.249 47 P C -0.246 177.023 177.300 -0.052 0.000 1.229 47 P CA 0.549 63.624 63.100 -0.041 0.000 0.788 47 P CB -0.301 31.379 31.700 -0.033 0.000 1.072 48 E N -2.042 118.127 120.200 -0.053 0.000 2.190 48 E HA -0.006 4.301 4.350 -0.071 0.000 0.191 48 E C 0.262 176.815 176.600 -0.079 0.000 0.978 48 E CA 0.105 56.465 56.400 -0.067 0.000 0.839 48 E CB 0.240 29.899 29.700 -0.068 0.000 0.787 48 E HN -0.480 7.670 8.360 -0.045 0.183 0.473 49 C N 2.927 122.192 119.300 -0.057 0.000 2.619 49 C HA 0.273 4.707 4.460 -0.043 0.000 0.389 49 C C -0.249 174.693 174.990 -0.080 0.000 1.314 49 C CA -2.605 56.388 59.018 -0.042 0.000 1.678 49 C CB -0.623 27.124 27.740 0.011 0.000 2.398 49 C HN -0.543 7.660 8.230 -0.045 0.000 0.582 50 P HA -0.143 4.140 4.420 -0.228 0.000 0.222 50 P C -0.327 176.908 177.300 -0.109 0.000 1.147 50 P CA 1.666 64.591 63.100 -0.293 0.000 0.790 50 P CB 0.081 31.280 31.700 -0.834 0.000 0.780 51 A N -5.542 117.323 122.820 0.076 0.000 2.251 51 A HA 0.011 4.449 4.320 0.198 0.000 0.209 51 A C -1.216 176.419 177.584 0.085 0.000 1.187 51 A CA -0.599 51.551 52.037 0.188 0.000 0.823 51 A CB 0.637 19.821 19.000 0.307 0.000 0.846 51 A HN -0.552 7.611 8.150 0.105 0.049 0.486 52 Q N -4.400 115.406 119.800 0.011 0.000 2.437 52 Q HA -0.418 3.860 4.340 -0.104 0.000 0.274 52 Q C -0.157 175.785 176.000 -0.096 0.000 1.165 52 Q CA 0.990 56.752 55.803 -0.068 0.000 0.925 52 Q CB -3.142 25.558 28.738 -0.063 0.000 1.327 52 Q HN -0.437 7.634 8.270 -0.003 0.197 0.505 53 A N -3.299 119.524 122.820 0.005 0.000 2.119 53 A HA -0.091 4.308 4.320 0.132 0.000 0.216 53 A C -1.065 176.557 177.584 0.064 0.000 1.152 53 A CA 1.408 53.493 52.037 0.081 0.000 0.708 53 A CB 1.114 20.200 19.000 0.144 0.000 0.805 53 A HN -0.558 7.591 8.150 0.040 0.025 0.460 54 I N -3.132 117.404 120.570 -0.056 0.000 2.396 54 I HA 0.337 4.808 4.170 0.176 -0.195 0.292 54 I C -0.836 175.169 176.117 -0.187 0.000 0.999 54 I CA -0.104 61.224 61.300 0.046 0.000 1.310 54 I CB 1.125 39.222 38.000 0.161 0.000 1.404 54 I HN -0.675 7.431 8.210 -0.090 0.051 0.496 55 F N 4.488 124.514 119.950 0.127 0.000 2.576 55 F HA 0.305 4.859 4.527 0.045 0.000 0.313 55 F C -0.878 174.773 175.800 -0.248 0.000 1.078 55 F CA -1.791 56.215 58.000 0.010 0.000 0.921 55 F CB 4.655 43.638 39.000 -0.029 0.000 1.232 55 F HN 0.143 8.640 8.300 0.329 0.000 0.459 56 S N 0.409 115.839 115.700 -0.450 0.000 2.558 56 S HA -0.212 3.002 4.470 -2.094 0.000 0.288 56 S C 1.425 175.799 174.600 -0.376 0.000 1.318 56 S CA 0.846 58.420 58.200 -1.044 0.000 1.056 56 S CB 0.861 63.669 63.200 -0.654 0.000 0.853 56 S HN 0.430 8.606 8.310 -0.223 0.000 0.505 57 E N 8.694 128.704 120.200 -0.316 0.000 2.097 57 E HA -0.381 3.924 4.350 -0.075 0.000 0.196 57 E C 1.283 177.823 176.600 -0.098 0.000 1.000 57 E CA 3.414 59.739 56.400 -0.125 0.000 0.804 57 E CB 0.089 29.739 29.700 -0.082 0.000 0.740 57 E HN 0.114 8.226 8.360 -0.414 0.000 0.454 58 D N -3.004 117.329 120.400 -0.111 0.000 2.378 58 D HA -0.037 4.568 4.640 -0.059 0.000 0.227 58 D C 0.817 177.081 176.300 -0.060 0.000 1.012 58 D CA 1.445 55.402 54.000 -0.071 0.000 0.905 58 D CB -0.785 39.981 40.800 -0.055 0.000 0.895 58 D HN -0.101 8.161 8.370 -0.149 0.019 0.532 59 E N -2.723 117.439 120.200 -0.063 0.000 2.583 59 E HA 0.138 4.468 4.350 -0.033 0.000 0.213 59 E C -0.407 176.108 176.600 -0.142 0.000 0.989 59 E CA -0.751 55.634 56.400 -0.025 0.000 0.991 59 E CB 1.465 31.216 29.700 0.085 0.000 1.040 59 E HN -0.551 7.550 8.360 -0.084 0.208 0.481 60 V N 3.187 122.982 119.914 -0.197 0.000 2.540 60 V HA -0.122 3.527 4.120 -0.785 0.000 0.297 60 V C -1.473 174.396 176.094 -0.375 0.000 1.024 60 V CA -2.108 59.949 62.300 -0.405 0.000 1.105 60 V CB -0.614 31.108 31.823 -0.168 0.000 0.938 60 V HN -0.911 7.206 8.190 -0.122 0.000 0.482 61 P HA 0.001 4.279 4.420 -0.236 0.000 0.265 61 P C 0.479 177.685 177.300 -0.157 0.000 1.187 61 P CA -0.152 62.770 63.100 -0.298 0.000 0.766 61 P CB 0.884 32.399 31.700 -0.310 0.000 0.820 62 E N 3.499 123.641 120.200 -0.095 0.000 2.097 62 E HA -0.428 3.891 4.350 -0.052 0.000 0.196 62 E C 1.206 177.787 176.600 -0.031 0.000 1.000 62 E CA 3.692 60.059 56.400 -0.053 0.000 0.804 62 E CB -0.223 29.454 29.700 -0.038 0.000 0.740 62 E HN 0.541 8.845 8.360 -0.093 0.000 0.454 63 D N -5.064 115.321 120.400 -0.026 0.000 2.378 63 D HA -0.183 4.462 4.640 0.008 0.000 0.227 63 D C 0.413 176.742 176.300 0.048 0.000 1.012 63 D CA 1.252 55.256 54.000 0.007 0.000 0.905 63 D CB -1.068 39.738 40.800 0.010 0.000 0.895 63 D HN 0.096 8.426 8.370 -0.040 0.016 0.532 64 M N -1.958 117.668 119.600 0.042 0.000 2.504 64 M HA 0.294 5.047 4.480 0.295 -0.096 0.370 64 M C 0.386 176.802 176.300 0.194 0.000 1.110 64 M CA -0.804 54.606 55.300 0.183 0.000 0.938 64 M CB 1.432 34.083 32.600 0.084 0.000 1.460 64 M HN -0.580 7.500 8.290 -0.014 0.202 0.535 65 Q N 0.084 119.924 119.800 0.067 0.000 2.234 65 Q HA -0.374 3.986 4.340 0.032 0.000 0.206 65 Q C 2.055 178.082 176.000 0.045 0.000 0.980 65 Q CA 3.957 59.784 55.803 0.039 0.000 0.869 65 Q CB -0.468 28.268 28.738 -0.004 0.000 0.912 65 Q HN -0.718 7.573 8.270 0.036 0.000 0.436 66 E N -0.668 119.538 120.200 0.010 0.000 2.333 66 E HA -0.232 4.069 4.350 -0.082 0.000 0.198 66 E C 1.366 177.875 176.600 -0.152 0.000 1.007 66 E CA 2.267 58.608 56.400 -0.099 0.000 0.845 66 E CB -1.685 27.907 29.700 -0.180 0.000 0.766 66 E HN 0.405 8.750 8.360 0.024 0.029 0.507 67 F N -0.692 119.265 119.950 0.011 0.000 2.407 67 F HA -0.200 4.370 4.527 0.071 0.000 0.299 67 F C 1.795 177.629 175.800 0.057 0.000 1.097 67 F CA 3.544 61.583 58.000 0.065 0.000 1.422 67 F CB -0.071 39.005 39.000 0.127 0.000 1.067 67 F HN -0.474 7.918 8.300 0.243 0.053 0.539 68 I N -0.519 120.140 120.570 0.148 0.000 2.142 68 I HA -0.622 3.611 4.170 0.106 0.000 0.240 68 I C 1.334 177.465 176.117 0.022 0.000 1.078 68 I CA 4.368 65.716 61.300 0.079 0.000 1.343 68 I CB -0.340 37.681 38.000 0.035 0.000 1.046 68 I HN -0.462 7.788 8.210 0.130 0.038 0.405 69 Q N -0.515 119.273 119.800 -0.020 0.000 2.119 69 Q HA -0.292 4.012 4.340 -0.059 0.000 0.201 69 Q C 2.312 178.265 176.000 -0.079 0.000 0.972 69 Q CA 3.086 58.854 55.803 -0.058 0.000 0.847 69 Q CB 0.098 28.794 28.738 -0.071 0.000 0.903 69 Q HN -0.272 7.985 8.270 -0.022 0.000 0.433 70 L N 0.137 121.313 121.223 -0.079 0.000 2.083 70 L HA -0.357 3.901 4.340 -0.137 0.000 0.209 70 L C 1.534 178.380 176.870 -0.040 0.000 1.083 70 L CA 2.888 57.669 54.840 -0.098 0.000 0.752 70 L CB -0.300 41.657 42.059 -0.168 0.000 0.899 70 L HN -0.544 7.639 8.230 -0.078 0.000 0.433 71 N N -0.891 117.839 118.700 0.051 0.000 2.120 71 N HA -0.410 4.375 4.740 0.076 0.000 0.188 71 N C 1.967 177.420 175.510 -0.095 0.000 1.024 71 N CA 3.698 56.773 53.050 0.042 0.000 0.852 71 N CB -0.024 38.517 38.487 0.090 0.000 1.003 71 N HN -0.164 8.267 8.380 0.085 0.000 0.424 72 A N 0.109 122.858 122.820 -0.118 0.000 1.902 72 A HA -0.278 3.872 4.320 -0.284 0.000 0.217 72 A C 1.683 179.118 177.584 -0.248 0.000 1.181 72 A CA 2.835 54.745 52.037 -0.211 0.000 0.623 72 A CB -0.587 18.319 19.000 -0.157 0.000 0.818 72 A HN -0.691 7.337 8.150 -0.076 0.076 0.443 73 E N -2.310 117.771 120.200 -0.198 0.000 2.028 73 E HA -0.240 3.993 4.350 -0.196 0.000 0.191 73 E C 2.979 179.409 176.600 -0.282 0.000 0.988 73 E CA 2.679 58.952 56.400 -0.212 0.000 0.799 73 E CB 0.106 29.696 29.700 -0.183 0.000 0.755 73 E HN -0.319 7.942 8.360 -0.166 0.000 0.447 74 L N -1.659 119.355 121.223 -0.349 0.000 2.313 74 L HA -0.139 3.816 4.340 -0.641 0.000 0.214 74 L C 1.428 178.062 176.870 -0.394 0.000 1.119 74 L CA 1.889 56.376 54.840 -0.588 0.000 0.809 74 L CB -0.413 41.062 42.059 -0.974 0.000 0.933 74 L HN -0.029 8.027 8.230 -0.291 0.000 0.449 75 A N -2.099 120.557 122.820 -0.274 0.000 2.121 75 A HA -0.217 4.005 4.320 -0.163 0.000 0.218 75 A C 1.118 178.485 177.584 -0.362 0.000 1.154 75 A CA 2.280 54.140 52.037 -0.295 0.000 0.679 75 A CB -0.563 18.230 19.000 -0.345 0.000 0.795 75 A HN -0.201 7.756 8.150 -0.273 0.029 0.458 76 E N -2.916 117.123 120.200 -0.268 0.000 2.371 76 E HA -0.086 4.184 4.350 -0.133 0.000 0.194 76 E C 0.618 177.157 176.600 -0.101 0.000 1.012 76 E CA 0.971 57.272 56.400 -0.165 0.000 0.860 76 E CB 0.613 30.227 29.700 -0.143 0.000 0.811 76 E HN -0.429 7.709 8.360 -0.281 0.053 0.502 77 V N -7.408 112.445 119.914 -0.102 0.000 3.485 77 V HA 0.229 4.362 4.120 0.022 0.000 0.280 77 V C 0.158 176.370 176.094 0.197 0.000 1.495 77 V CA 0.162 62.460 62.300 -0.003 0.000 1.018 77 V CB 1.543 33.321 31.823 -0.075 0.000 0.818 77 V HN -0.656 7.271 8.190 -0.163 0.166 0.436 78 W N 2.135 123.467 121.300 0.053 0.000 2.359 78 W HA 0.328 5.050 4.660 0.104 0.000 0.344 78 W C -2.059 174.590 176.519 0.217 0.000 1.170 78 W CA -2.661 54.760 57.345 0.127 0.000 1.296 78 W CB -0.898 28.658 29.460 0.160 0.000 1.197 78 W HN -0.577 7.714 8.180 0.185 0.000 0.618 79 P HA 0.092 4.701 4.420 0.316 0.000 0.278 79 P C -1.460 176.032 177.300 0.320 0.000 1.238 79 P CA -0.926 62.356 63.100 0.303 0.000 0.794 79 P CB 0.998 32.782 31.700 0.141 0.000 0.955 80 N N 0.898 119.746 118.700 0.246 0.000 2.454 80 N HA -0.113 4.445 4.740 -0.538 -0.140 0.254 80 N C -0.449 175.001 175.510 -0.099 0.000 1.228 80 N CA 0.572 53.535 53.050 -0.146 0.000 0.900 80 N CB 0.920 39.317 38.487 -0.150 0.000 1.089 80 N HN 0.132 8.680 8.380 0.281 0.000 0.449 81 I N 6.057 126.535 120.570 -0.154 0.000 2.436 81 I HA 0.299 4.427 4.170 -0.069 0.000 0.289 81 I C -1.869 174.195 176.117 -0.089 0.000 1.010 81 I CA -1.201 60.047 61.300 -0.086 0.000 1.098 81 I CB 2.002 39.963 38.000 -0.065 0.000 1.266 81 I HN 0.269 8.330 8.210 -0.248 0.000 0.434 82 T N 4.993 119.503 114.554 -0.074 0.000 3.111 82 T HA 0.134 4.449 4.350 -0.059 0.000 0.284 82 T C -0.657 174.005 174.700 -0.064 0.000 0.983 82 T CA -0.519 61.543 62.100 -0.063 0.000 0.900 82 T CB 0.790 69.628 68.868 -0.050 0.000 1.132 82 T HN 0.021 8.222 8.240 -0.066 0.000 0.531 83 E N 1.241 121.398 120.200 -0.071 0.000 2.272 83 E HA 0.112 4.425 4.350 -0.063 0.000 0.269 83 E C -1.231 175.323 176.600 -0.077 0.000 0.877 83 E CA -0.954 55.407 56.400 -0.065 0.000 0.755 83 E CB 2.754 32.425 29.700 -0.049 0.000 1.192 83 E HN -0.589 7.726 8.360 -0.074 0.000 0.422 84 K N 5.449 125.803 120.400 -0.076 0.000 2.485 84 K HA -0.253 4.131 4.320 -0.086 -0.116 0.277 84 K C -0.430 176.139 176.600 -0.052 0.000 0.990 84 K CA 0.920 57.164 56.287 -0.070 0.000 0.994 84 K CB 0.411 32.876 32.500 -0.060 0.000 0.906 84 K HN 0.241 8.448 8.250 -0.072 0.000 0.488 85 K N 4.640 125.011 120.400 -0.047 0.000 2.409 85 K HA 0.243 4.544 4.320 -0.032 0.000 0.252 85 K C -1.783 174.805 176.600 -0.020 0.000 1.036 85 K CA -2.107 54.158 56.287 -0.036 0.000 0.871 85 K CB 2.466 34.939 32.500 -0.045 0.000 1.374 85 K HN 0.019 8.237 8.250 -0.052 0.000 0.459 86 D N 0.861 121.252 120.400 -0.015 0.000 2.443 86 D HA 0.103 4.751 4.640 0.013 0.000 0.239 86 D C -1.082 175.214 176.300 -0.006 0.000 1.136 86 D CA -0.847 53.152 54.000 -0.001 0.000 0.879 86 D CB -0.356 40.441 40.800 -0.004 0.000 1.195 86 D HN 0.115 8.473 8.370 -0.020 0.000 0.443 87 P HA -0.087 4.485 4.420 -0.068 -0.194 0.270 87 P C -0.418 176.841 177.300 -0.068 0.000 1.227 87 P CA -0.264 62.815 63.100 -0.035 0.000 0.788 87 P CB 0.959 32.681 31.700 0.037 0.000 0.926 88 L N 0.147 121.294 121.223 -0.127 0.000 2.461 88 L HA 0.019 4.315 4.340 -0.073 0.000 0.272 88 L C 0.484 177.325 176.870 -0.048 0.000 1.197 88 L CA -0.515 54.270 54.840 -0.092 0.000 0.836 88 L CB -1.231 40.755 42.059 -0.122 0.000 1.105 88 L HN -0.433 7.681 8.230 -0.193 0.000 0.477 89 P HA -0.201 4.225 4.420 0.010 0.000 0.215 89 P C -0.246 177.080 177.300 0.043 0.000 1.163 89 P CA 2.093 65.199 63.100 0.011 0.000 0.894 89 P CB 0.212 31.920 31.700 0.013 0.000 0.791 90 D N -4.126 116.325 120.400 0.085 0.000 2.722 90 D HA 0.104 4.803 4.640 0.099 0.000 0.239 90 D C -0.188 176.234 176.300 0.203 0.000 1.249 90 D CA -0.419 53.671 54.000 0.150 0.000 0.830 90 D CB -0.940 39.986 40.800 0.210 0.000 1.025 90 D HN 0.063 8.479 8.370 0.076 0.000 0.486 91 A N 0.095 122.970 122.820 0.091 0.000 1.933 91 A HA -0.264 4.268 4.320 0.063 -0.175 0.218 91 A C 0.791 178.452 177.584 0.128 0.000 1.175 91 A CA 2.991 55.046 52.037 0.029 0.000 0.628 91 A CB -0.059 18.786 19.000 -0.258 0.000 0.814 91 A HN -0.671 7.435 8.150 0.048 0.073 0.444 92 E N -2.513 117.766 120.200 0.132 0.000 2.110 92 E HA -0.330 4.127 4.350 0.178 0.000 0.193 92 E C 1.140 177.783 176.600 0.071 0.000 0.988 92 E CA 2.362 58.840 56.400 0.128 0.000 0.804 92 E CB -0.411 29.344 29.700 0.092 0.000 0.745 92 E HN 0.096 8.505 8.360 0.114 0.020 0.458 93 D N -1.935 118.477 120.400 0.020 0.000 2.178 93 D HA -0.142 4.412 4.640 -0.144 0.000 0.202 93 D C 1.035 177.179 176.300 -0.260 0.000 0.974 93 D CA 2.038 55.944 54.000 -0.158 0.000 0.841 93 D CB -0.088 40.554 40.800 -0.264 0.000 0.953 93 D HN -0.349 8.038 8.370 0.055 0.016 0.478 94 W N -2.917 118.380 121.300 -0.004 0.000 3.114 94 W HA 0.015 4.677 4.660 0.002 0.000 0.279 94 W C -0.155 176.382 176.519 0.031 0.000 1.277 94 W CA -0.085 57.260 57.345 -0.001 0.000 1.630 94 W CB 1.092 30.531 29.460 -0.035 0.000 1.087 94 W HN -0.849 7.343 8.180 0.242 0.133 0.637 95 D N 0.505 121.045 120.400 0.235 0.000 2.363 95 D HA -0.224 4.681 4.640 0.224 -0.131 0.263 95 D C 0.781 177.169 176.300 0.147 0.000 1.258 95 D CA 2.150 56.275 54.000 0.208 0.000 0.907 95 D CB -1.030 39.917 40.800 0.246 0.000 1.107 95 D HN -0.724 7.774 8.370 0.214 0.000 0.495 96 G N 6.748 115.637 108.800 0.148 0.000 2.195 96 G HA2 -0.306 3.719 3.960 0.109 0.000 0.224 96 G HA3 -0.306 3.707 3.960 0.089 0.000 0.224 96 G C -0.349 174.615 174.900 0.107 0.000 0.990 96 G CA -0.295 44.871 45.100 0.110 0.000 0.639 96 G HN 0.346 9.097 8.290 0.170 -0.358 0.514 97 V N 2.640 122.639 119.914 0.142 0.000 2.614 97 V HA -0.100 4.080 4.120 0.100 0.000 0.291 97 V C -0.052 176.150 176.094 0.180 0.000 1.049 97 V CA 0.469 62.860 62.300 0.152 0.000 1.038 97 V CB 0.290 32.237 31.823 0.207 0.000 0.980 97 V HN -0.483 7.743 8.190 0.171 0.067 0.481 98 K N 5.924 126.410 120.400 0.144 0.000 2.106 98 K HA 0.162 4.561 4.320 0.131 0.000 0.246 98 K C 0.840 177.528 176.600 0.147 0.000 0.987 98 K CA -0.951 55.414 56.287 0.129 0.000 0.904 98 K CB 1.126 33.681 32.500 0.092 0.000 1.071 98 K HN -0.065 8.258 8.250 0.123 0.000 0.453 99 G N 0.019 108.895 108.800 0.126 0.000 2.249 99 G HA2 -0.316 3.708 3.960 0.106 0.000 0.273 99 G HA3 -0.316 3.695 3.960 0.085 0.000 0.273 99 G C 0.815 175.783 174.900 0.113 0.000 1.036 99 G CA 0.879 46.044 45.100 0.108 0.000 0.824 99 G HN 0.366 8.727 8.290 0.118 0.000 0.504 100 K N -0.492 120.012 120.400 0.174 0.000 2.515 100 K HA -0.242 4.272 4.320 0.323 0.000 0.196 100 K C 1.432 178.083 176.600 0.085 0.000 1.038 100 K CA 0.833 57.247 56.287 0.212 0.000 0.967 100 K CB -0.246 32.390 32.500 0.226 0.000 0.780 100 K HN -0.289 8.286 8.250 0.179 -0.217 0.483 101 L N 0.366 121.638 121.223 0.081 0.000 2.127 101 L HA -0.374 3.968 4.340 0.004 0.000 0.211 101 L C 1.062 177.878 176.870 -0.091 0.000 1.089 101 L CA 2.931 57.778 54.840 0.011 0.000 0.757 101 L CB -0.319 41.745 42.059 0.008 0.000 0.899 101 L HN -0.282 8.116 8.230 0.126 -0.092 0.434 102 Q N -2.225 117.486 119.800 -0.148 0.000 2.364 102 Q HA -0.301 3.938 4.340 -0.168 0.000 0.209 102 Q C 1.361 177.189 176.000 -0.288 0.000 0.977 102 Q CA 2.410 58.067 55.803 -0.243 0.000 0.885 102 Q CB -0.509 28.037 28.738 -0.321 0.000 0.941 102 Q HN -0.279 7.886 8.270 -0.124 0.030 0.464 103 H N -3.004 116.028 119.070 -0.064 0.000 2.586 103 H HA 0.093 4.594 4.556 -0.090 0.000 0.273 103 H C -0.333 174.931 175.328 -0.107 0.000 0.997 103 H CA -0.268 55.713 56.048 -0.110 0.000 1.177 103 H CB 1.272 30.903 29.762 -0.219 0.000 1.471 103 H HN -0.333 7.677 8.280 -0.129 0.193 0.538 104 L N 1.155 122.375 121.223 -0.004 0.000 2.499 104 L HA -0.220 4.114 4.340 -0.010 0.000 0.273 104 L C -0.079 176.823 176.870 0.054 0.000 1.195 104 L CA 0.501 55.334 54.840 -0.011 0.000 0.882 104 L CB 0.460 42.463 42.059 -0.093 0.000 1.133 104 L HN -0.769 7.272 8.230 -0.038 0.167 0.483 105 E N 6.756 127.023 120.200 0.111 0.000 2.151 105 E HA 0.180 4.590 4.350 0.100 0.000 0.275 105 E C -1.045 175.722 176.600 0.278 0.000 0.936 105 E CA -1.183 55.294 56.400 0.129 0.000 0.777 105 E CB 1.360 31.096 29.700 0.060 0.000 1.108 105 E HN -0.295 8.374 8.360 0.122 -0.236 0.401 106 R N 0.000 120.655 120.500 0.259 0.000 2.786 106 R HA 0.000 4.702 4.340 0.604 0.000 0.208 106 R CA 0.000 56.335 56.100 0.391 0.000 0.921 106 R CB 0.000 30.427 30.300 0.211 0.000 0.687 106 R HN 0.000 8.374 8.270 0.173 0.000 0.535