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 2k1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIIAISETP NHNTMKVSLS EPRQDNSFTT YTAAQEGQPE FINRLFEIEG DATA SEQUENCE VKSIFYVLDF ISIDKEDNAN WNELLPQIEN TFAKSN 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 4.445 4.480 -0.059 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 E N 1.334 121.448 120.200 -0.143 0.000 2.290 2 E HA 0.220 4.260 4.350 -0.518 0.000 0.274 2 E C -1.761 174.533 176.600 -0.510 0.000 0.889 2 E CA -1.538 54.655 56.400 -0.345 0.000 0.760 2 E CB 2.478 32.093 29.700 -0.143 0.000 1.206 2 E HN -0.219 8.069 8.360 -0.120 0.000 0.419 3 I N -0.109 119.888 120.570 -0.954 0.000 2.752 3 I HA -0.160 3.790 4.170 -0.366 0.000 0.286 3 I C -0.120 175.793 176.117 -0.340 0.000 1.180 3 I CA 1.095 62.057 61.300 -0.563 0.000 1.404 3 I CB -0.225 37.408 38.000 -0.611 0.000 1.389 3 I HN 0.318 7.348 8.210 -1.966 0.000 0.549 4 I N 8.996 129.443 120.570 -0.204 0.000 2.277 4 I HA -0.104 3.986 4.170 -0.134 0.000 0.243 4 I C 0.204 176.250 176.117 -0.118 0.000 1.094 4 I CA 1.146 62.364 61.300 -0.135 0.000 1.393 4 I CB 0.302 38.250 38.000 -0.088 0.000 1.078 4 I HN 0.450 8.553 8.210 -0.178 0.000 0.417 5 A N -3.354 119.397 122.820 -0.115 0.000 2.536 5 A HA 0.330 4.589 4.320 -0.100 0.000 0.293 5 A C -2.703 174.812 177.584 -0.114 0.000 1.119 5 A CA -0.320 51.656 52.037 -0.102 0.000 0.654 5 A CB 2.272 21.225 19.000 -0.079 0.000 1.291 5 A HN -0.698 7.382 8.150 -0.117 0.000 0.439 6 I N -5.180 115.318 120.570 -0.119 0.000 2.499 6 I HA 0.417 4.484 4.170 -0.171 0.000 0.288 6 I C -1.349 174.680 176.117 -0.147 0.000 1.048 6 I CA -1.025 60.178 61.300 -0.161 0.000 1.062 6 I CB 3.171 41.048 38.000 -0.205 0.000 1.238 6 I HN -0.074 8.074 8.210 -0.103 0.000 0.426 7 S N 5.454 121.064 115.700 -0.150 0.000 2.416 7 S HA 0.102 4.508 4.470 -0.107 0.000 0.287 7 S C -0.213 174.301 174.600 -0.144 0.000 1.139 7 S CA -0.714 57.410 58.200 -0.126 0.000 1.058 7 S CB 0.440 63.572 63.200 -0.112 0.000 0.967 7 S HN 0.484 8.700 8.310 -0.157 0.000 0.495 8 E N 8.436 128.563 120.200 -0.122 0.000 1.941 8 E HA 0.064 4.328 4.350 -0.142 0.000 0.275 8 E C -0.286 176.260 176.600 -0.090 0.000 1.113 8 E CA -0.207 56.125 56.400 -0.113 0.000 0.878 8 E CB 0.020 29.668 29.700 -0.086 0.000 1.070 8 E HN 0.254 8.551 8.360 -0.104 0.000 0.399 9 T N 4.149 118.648 114.554 -0.092 0.000 2.882 9 T HA 0.193 4.496 4.350 -0.078 0.000 0.287 9 T C 0.388 175.037 174.700 -0.085 0.000 1.014 9 T CA -2.867 59.184 62.100 -0.082 0.000 1.049 9 T CB 1.014 69.836 68.868 -0.077 0.000 1.001 9 T HN -0.308 7.870 8.240 -0.103 0.000 0.525 10 P HA 0.096 4.453 4.420 -0.106 0.000 0.285 10 P C -1.308 175.878 177.300 -0.191 0.000 1.521 10 P CA -0.060 62.971 63.100 -0.114 0.000 0.792 10 P CB -1.434 30.213 31.700 -0.088 0.000 1.613 11 N N -1.048 117.545 118.700 -0.179 0.000 2.514 11 N HA -0.057 4.486 4.740 -0.328 0.000 0.299 11 N C -0.051 175.240 175.510 -0.364 0.000 1.292 11 N CA -0.494 52.410 53.050 -0.244 0.000 0.963 11 N CB 1.536 39.987 38.487 -0.060 0.000 1.124 11 N HN -0.008 8.144 8.380 -0.119 0.156 0.580 12 H N -0.524 118.587 119.070 0.069 0.000 2.367 12 H HA 0.116 4.714 4.556 0.070 0.000 0.304 12 H C 0.137 175.544 175.328 0.132 0.000 1.023 12 H CA 1.758 57.855 56.048 0.080 0.000 1.342 12 H CB 1.257 31.055 29.762 0.061 0.000 1.486 12 H HN 0.354 8.658 8.280 0.041 0.000 0.596 13 N N -2.962 115.912 118.700 0.290 0.000 2.194 13 N HA 0.186 5.160 4.740 0.391 0.000 0.231 13 N C -1.406 174.349 175.510 0.409 0.000 1.247 13 N CA -0.151 53.091 53.050 0.320 0.000 0.884 13 N CB 1.870 40.470 38.487 0.189 0.000 1.146 13 N HN 0.238 8.791 8.380 0.289 0.000 0.516 14 T N 1.062 115.783 114.554 0.278 0.000 2.794 14 T HA 0.405 4.943 4.350 0.314 0.000 0.280 14 T C -1.477 173.291 174.700 0.113 0.000 0.987 14 T CA -0.188 62.048 62.100 0.226 0.000 0.993 14 T CB 1.319 70.271 68.868 0.140 0.000 0.939 14 T HN -0.471 7.893 8.240 0.208 0.000 0.449 15 M N 2.554 122.186 119.600 0.053 0.000 2.520 15 M HA 0.474 4.893 4.480 -0.101 0.000 0.280 15 M C -2.707 173.525 176.300 -0.112 0.000 1.232 15 M CA -0.565 54.656 55.300 -0.132 0.000 0.892 15 M CB 3.899 36.253 32.600 -0.410 0.000 1.728 15 M HN 0.122 8.505 8.290 0.154 0.000 0.475 16 K N 1.371 121.701 120.400 -0.116 0.000 2.185 16 K HA 0.490 4.819 4.320 0.015 0.000 0.269 16 K C -1.651 174.898 176.600 -0.084 0.000 0.987 16 K CA -1.035 55.219 56.287 -0.056 0.000 0.865 16 K CB 2.760 35.218 32.500 -0.071 0.000 1.090 16 K HN -0.204 7.965 8.250 -0.134 0.000 0.450 17 V N 7.031 126.936 119.914 -0.015 0.000 2.328 17 V HA 0.297 4.360 4.120 -0.096 0.000 0.278 17 V C -1.185 174.930 176.094 0.035 0.000 1.021 17 V CA -1.138 61.143 62.300 -0.033 0.000 0.838 17 V CB 0.833 32.645 31.823 -0.019 0.000 0.999 17 V HN -0.138 8.092 8.190 0.067 0.000 0.447 18 S N 8.089 123.787 115.700 -0.004 0.000 2.499 18 S HA 0.232 4.758 4.470 0.093 0.000 0.279 18 S C -1.246 173.349 174.600 -0.008 0.000 1.219 18 S CA 0.516 58.730 58.200 0.023 0.000 1.062 18 S CB 0.577 63.771 63.200 -0.011 0.000 0.978 18 S HN 0.503 8.785 8.310 -0.047 0.000 0.489 19 L N -0.948 120.284 121.223 0.015 0.000 2.724 19 L HA 0.516 4.829 4.340 -0.044 0.000 0.258 19 L C -1.936 174.938 176.870 0.007 0.000 0.967 19 L CA -0.134 54.693 54.840 -0.021 0.000 0.891 19 L CB 2.889 44.911 42.059 -0.061 0.000 1.456 19 L HN -0.200 8.065 8.230 0.059 0.000 0.416 20 S N 2.185 117.880 115.700 -0.008 0.000 3.530 20 S HA 0.032 4.514 4.470 0.021 0.000 0.279 20 S C -0.339 174.273 174.600 0.020 0.000 1.280 20 S CA 0.747 58.953 58.200 0.009 0.000 0.946 20 S CB -0.694 62.507 63.200 0.001 0.000 1.501 20 S HN 0.529 8.821 8.310 -0.031 0.000 0.498 21 E N 5.452 125.679 120.200 0.045 0.000 2.283 21 E HA 0.330 4.717 4.350 0.061 0.000 0.267 21 E C -1.771 174.880 176.600 0.086 0.000 1.045 21 E CA -2.924 53.525 56.400 0.082 0.000 0.884 21 E CB 0.571 30.373 29.700 0.170 0.000 1.106 21 E HN -0.677 7.711 8.360 0.047 0.000 0.408 22 P HA 0.089 4.547 4.420 0.063 0.000 0.268 22 P C -1.413 175.949 177.300 0.104 0.000 1.205 22 P CA 0.063 63.216 63.100 0.088 0.000 0.771 22 P CB 1.011 32.761 31.700 0.084 0.000 0.858 23 R N 1.001 121.540 120.500 0.065 0.000 2.359 23 R HA -0.081 4.283 4.340 0.040 0.000 0.231 23 R C 2.092 178.424 176.300 0.054 0.000 0.913 23 R CA -0.418 55.711 56.100 0.047 0.000 1.075 23 R CB -0.622 29.694 30.300 0.027 0.000 1.087 23 R HN 0.253 8.554 8.270 0.053 0.000 0.515 24 Q N 0.673 120.513 119.800 0.065 0.000 2.077 24 Q HA -0.266 4.099 4.340 0.042 0.000 0.206 24 Q C -0.424 175.613 176.000 0.061 0.000 0.989 24 Q CA 2.619 58.455 55.803 0.055 0.000 0.853 24 Q CB -0.136 28.633 28.738 0.051 0.000 0.907 24 Q HN 0.057 8.288 8.270 0.072 0.082 0.418 25 D N -4.694 115.763 120.400 0.096 0.000 2.749 25 D HA 0.140 4.821 4.640 0.069 0.000 0.338 25 D C -0.889 175.507 176.300 0.160 0.000 1.236 25 D CA -1.663 52.401 54.000 0.107 0.000 0.845 25 D CB -1.586 39.274 40.800 0.100 0.000 1.080 25 D HN -0.165 8.280 8.370 0.125 0.000 0.497 26 N N 0.512 119.255 118.700 0.071 0.000 3.105 26 N HA -0.233 4.415 4.740 -0.154 0.000 0.309 26 N C -0.661 174.837 175.510 -0.020 0.000 1.291 26 N CA 0.302 53.326 53.050 -0.043 0.000 1.153 26 N CB -1.436 37.011 38.487 -0.067 0.000 1.447 26 N HN -0.133 8.280 8.380 0.055 0.000 0.555 27 S N 1.057 116.787 115.700 0.051 0.000 2.601 27 S HA 0.088 4.573 4.470 0.025 0.000 0.271 27 S C -1.228 173.402 174.600 0.050 0.000 1.305 27 S CA -0.240 57.966 58.200 0.010 0.000 1.022 27 S CB 1.729 64.898 63.200 -0.051 0.000 0.940 27 S HN 0.092 8.370 8.310 0.138 0.115 0.525 28 F N 0.279 120.270 119.950 0.067 0.000 2.415 28 F HA 0.872 5.677 4.527 0.080 -0.230 0.348 28 F C -0.611 175.280 175.800 0.152 0.000 1.119 28 F CA -2.275 55.783 58.000 0.097 0.000 1.069 28 F CB 1.783 40.832 39.000 0.082 0.000 1.124 28 F HN -0.058 7.992 8.300 -0.417 0.000 0.472 29 T N 3.163 117.857 114.554 0.234 0.000 3.225 29 T HA 0.039 4.474 4.350 0.141 0.000 0.356 29 T C -2.029 172.592 174.700 -0.131 0.000 1.460 29 T CA -0.072 62.103 62.100 0.126 0.000 1.126 29 T CB 2.164 71.130 68.868 0.162 0.000 1.321 29 T HN 0.455 8.865 8.240 0.283 0.000 0.478 30 T N 5.509 119.884 114.554 -0.298 0.000 2.733 30 T HA 0.587 4.514 4.350 -1.157 -0.271 0.294 30 T C -0.890 173.579 174.700 -0.385 0.000 0.956 30 T CA -1.361 60.285 62.100 -0.757 0.000 0.987 30 T CB 0.456 68.772 68.868 -0.921 0.000 0.920 30 T HN 0.134 8.314 8.240 -0.099 0.000 0.470 31 Y N 5.826 126.005 120.300 -0.201 0.000 2.615 31 Y HA 0.310 4.791 4.550 -0.114 0.000 0.341 31 Y C -2.444 173.404 175.900 -0.086 0.000 1.089 31 Y CA -2.256 55.772 58.100 -0.121 0.000 1.049 31 Y CB 2.190 40.592 38.460 -0.097 0.000 1.296 31 Y HN -0.010 7.484 8.280 -1.309 0.000 0.470 32 T N 0.048 114.692 114.554 0.149 0.000 4.128 32 T HA 0.158 4.617 4.350 0.182 0.000 0.376 32 T C -2.064 172.561 174.700 -0.124 0.000 1.109 32 T CA 0.626 62.790 62.100 0.106 0.000 1.087 32 T CB 0.361 69.311 68.868 0.135 0.000 1.190 32 T HN 0.217 8.524 8.240 0.112 0.000 0.473 33 A N 5.700 128.339 122.820 -0.303 0.000 2.581 33 A HA 0.083 3.093 4.320 -2.184 0.000 0.309 33 A C -2.822 174.454 177.584 -0.513 0.000 1.022 33 A CA 0.314 51.814 52.037 -0.894 0.000 0.833 33 A CB 2.268 20.909 19.000 -0.598 0.000 1.208 33 A HN 0.035 8.132 8.150 -0.088 0.000 0.388 34 A N 1.949 124.456 122.820 -0.522 0.000 2.347 34 A HA -0.029 4.467 4.320 -0.081 -0.224 0.287 34 A C -0.583 176.911 177.584 -0.150 0.000 1.199 34 A CA -0.157 51.803 52.037 -0.128 0.000 0.851 34 A CB -0.274 18.791 19.000 0.109 0.000 1.118 34 A HN 0.245 7.764 8.150 -1.052 0.000 0.525 35 Q N 2.543 122.265 119.800 -0.129 0.000 2.418 35 Q HA 0.121 4.403 4.340 -0.098 0.000 0.282 35 Q C -1.757 174.182 176.000 -0.102 0.000 1.044 35 Q CA -1.415 54.319 55.803 -0.116 0.000 0.813 35 Q CB 4.095 32.752 28.738 -0.136 0.000 1.428 35 Q HN -0.079 8.328 8.270 -0.122 -0.210 0.402 36 E N 2.030 122.178 120.200 -0.086 0.000 2.392 36 E HA -0.208 4.090 4.350 -0.086 0.000 0.264 36 E C 1.051 177.597 176.600 -0.090 0.000 1.024 36 E CA 1.590 57.940 56.400 -0.082 0.000 0.903 36 E CB 0.100 29.760 29.700 -0.066 0.000 0.963 36 E HN 0.394 8.707 8.360 -0.078 0.000 0.432 37 G N 3.896 112.639 108.800 -0.094 0.000 2.199 37 G HA2 -0.359 3.548 3.960 -0.088 0.000 0.254 37 G HA3 -0.359 3.549 3.960 -0.086 0.000 0.254 37 G C -0.354 174.478 174.900 -0.114 0.000 0.982 37 G CA -0.077 44.966 45.100 -0.094 0.000 0.632 37 G HN 0.386 8.619 8.290 -0.096 0.000 0.529 38 Q N 0.753 120.476 119.800 -0.129 0.000 2.222 38 Q HA 0.413 4.658 4.340 -0.158 0.000 0.252 38 Q C -2.388 173.515 176.000 -0.161 0.000 0.926 38 Q CA -2.977 52.734 55.803 -0.152 0.000 0.899 38 Q CB 0.552 29.192 28.738 -0.163 0.000 1.250 38 Q HN -0.613 7.487 8.270 -0.123 0.096 0.441 39 P HA -0.137 4.167 4.420 -0.192 0.000 0.259 39 P C 0.016 177.170 177.300 -0.243 0.000 1.163 39 P CA 0.541 63.544 63.100 -0.162 0.000 0.760 39 P CB 0.576 32.258 31.700 -0.030 0.000 0.762 40 E N 4.114 124.017 120.200 -0.494 0.000 2.268 40 E HA -0.295 3.881 4.350 -0.290 0.000 0.195 40 E C 2.047 178.379 176.600 -0.446 0.000 0.995 40 E CA 3.018 59.120 56.400 -0.495 0.000 0.836 40 E CB -0.103 29.222 29.700 -0.625 0.000 0.763 40 E HN 0.572 8.554 8.360 -0.630 0.000 0.491 41 F N -5.499 114.378 119.950 -0.122 0.000 2.546 41 F HA -0.152 4.277 4.527 -0.164 0.000 0.298 41 F C 0.193 176.026 175.800 0.056 0.000 1.120 41 F CA 1.978 59.933 58.000 -0.075 0.000 1.456 41 F CB -0.897 38.099 39.000 -0.006 0.000 1.088 41 F HN -0.288 7.395 8.300 -0.974 0.032 0.572 42 I N -5.620 115.043 120.570 0.154 0.000 3.718 42 I HA -0.111 4.201 4.170 0.236 0.000 0.297 42 I C 0.966 177.159 176.117 0.126 0.000 1.220 42 I CA -0.395 61.013 61.300 0.180 0.000 1.381 42 I CB 0.786 38.903 38.000 0.194 0.000 1.238 42 I HN -0.637 7.413 8.210 0.037 0.182 0.448 43 N N 1.586 120.309 118.700 0.038 0.000 2.166 43 N HA -0.275 4.509 4.740 0.072 0.000 0.186 43 N C 2.387 177.952 175.510 0.092 0.000 1.019 43 N CA 3.109 56.185 53.050 0.044 0.000 0.856 43 N CB -0.391 38.074 38.487 -0.037 0.000 0.993 43 N HN -0.330 8.037 8.380 -0.021 0.000 0.426 44 R N -1.254 119.270 120.500 0.041 0.000 2.096 44 R HA -0.229 4.127 4.340 0.028 0.000 0.235 44 R C 2.410 178.754 176.300 0.073 0.000 1.127 44 R CA 2.446 58.571 56.100 0.042 0.000 0.968 44 R CB -0.480 29.829 30.300 0.015 0.000 0.861 44 R HN -0.339 7.929 8.270 -0.002 0.000 0.440 45 L N -1.577 119.714 121.223 0.113 0.000 2.093 45 L HA -0.202 4.162 4.340 0.039 0.000 0.208 45 L C 2.608 179.528 176.870 0.083 0.000 1.085 45 L CA 2.559 57.454 54.840 0.093 0.000 0.755 45 L CB -0.308 41.837 42.059 0.144 0.000 0.904 45 L HN -0.773 7.426 8.230 0.132 0.111 0.435 46 F N -1.037 118.914 119.950 0.003 0.000 2.365 46 F HA -0.291 4.231 4.527 -0.008 0.000 0.300 46 F C 0.417 176.205 175.800 -0.020 0.000 1.090 46 F CA 1.836 59.832 58.000 -0.007 0.000 1.408 46 F CB 0.393 39.393 39.000 0.001 0.000 1.060 46 F HN -0.717 7.664 8.300 0.292 0.094 0.534 47 E N -2.483 117.699 120.200 -0.030 0.000 2.516 47 E HA -0.130 4.143 4.350 -0.129 0.000 0.199 47 E C -0.234 176.260 176.600 -0.177 0.000 1.069 47 E CA 0.761 57.100 56.400 -0.102 0.000 0.876 47 E CB 0.036 29.729 29.700 -0.012 0.000 0.843 47 E HN -0.657 7.597 8.360 0.079 0.154 0.530 48 I N 0.362 120.809 120.570 -0.204 0.000 2.433 48 I HA 0.153 4.223 4.170 -0.167 0.000 0.292 48 I C -1.813 174.160 176.117 -0.240 0.000 1.001 48 I CA -2.509 58.676 61.300 -0.191 0.000 1.119 48 I CB 2.443 40.348 38.000 -0.158 0.000 1.289 48 I HN -0.586 7.315 8.210 -0.190 0.195 0.438 49 E N 8.224 128.300 120.200 -0.207 0.000 2.344 49 E HA -0.066 4.143 4.350 -0.234 0.000 0.270 49 E C -0.699 175.810 176.600 -0.152 0.000 1.021 49 E CA 0.749 57.036 56.400 -0.189 0.000 0.887 49 E CB 0.223 29.837 29.700 -0.143 0.000 0.997 49 E HN 0.394 8.649 8.360 -0.174 0.000 0.429 50 G N 1.976 110.699 108.800 -0.128 0.000 3.465 50 G HA2 -0.226 3.691 3.960 -0.071 0.000 0.196 50 G HA3 -0.226 3.660 3.960 -0.122 0.000 0.196 50 G C -1.041 173.820 174.900 -0.065 0.000 1.170 50 G CA -0.532 44.510 45.100 -0.097 0.000 0.887 50 G HN 0.244 8.457 8.290 -0.130 0.000 0.444 51 V N 2.724 122.592 119.914 -0.076 0.000 2.585 51 V HA -0.154 4.196 4.120 0.009 -0.225 0.296 51 V C -0.612 175.504 176.094 0.037 0.000 1.035 51 V CA 1.155 63.451 62.300 -0.008 0.000 1.084 51 V CB 0.270 32.100 31.823 0.011 0.000 0.953 51 V HN -0.586 7.532 8.190 -0.121 0.000 0.483 52 K N 7.128 127.565 120.400 0.063 0.000 2.424 52 K HA 0.246 4.612 4.320 0.077 0.000 0.198 52 K C -0.733 175.904 176.600 0.061 0.000 1.190 52 K CA 0.159 56.489 56.287 0.071 0.000 0.935 52 K CB 1.965 34.506 32.500 0.069 0.000 1.087 52 K HN 0.236 8.529 8.250 0.071 0.000 0.524 53 S N -3.450 112.278 115.700 0.047 0.000 2.552 53 S HA 0.171 4.578 4.470 -0.106 0.000 0.272 53 S C -2.385 172.159 174.600 -0.094 0.000 1.150 53 S CA -0.527 57.629 58.200 -0.074 0.000 0.849 53 S CB 2.979 66.113 63.200 -0.110 0.000 1.113 53 S HN -0.766 7.592 8.310 0.080 0.000 0.458 54 I N 0.147 120.513 120.570 -0.340 0.000 2.499 54 I HA 0.331 4.515 4.170 0.023 0.000 0.288 54 I C -1.337 174.416 176.117 -0.606 0.000 1.048 54 I CA -0.424 60.720 61.300 -0.259 0.000 1.062 54 I CB 3.669 41.583 38.000 -0.143 0.000 1.238 54 I HN -0.153 7.756 8.210 -0.503 0.000 0.426 55 F N 6.879 126.767 119.950 -0.103 0.000 2.420 55 F HA 0.333 4.933 4.527 -0.141 -0.158 0.342 55 F C -1.200 174.601 175.800 0.001 0.000 1.113 55 F CA -1.471 56.485 58.000 -0.074 0.000 1.059 55 F CB 2.316 41.324 39.000 0.013 0.000 1.128 55 F HN 0.173 8.672 8.300 0.332 0.000 0.475 56 Y N 5.840 126.159 120.300 0.033 0.000 2.328 56 Y HA 0.227 4.785 4.550 0.013 0.000 0.333 56 Y C -2.824 173.095 175.900 0.031 0.000 0.958 56 Y CA -1.078 57.055 58.100 0.054 0.000 1.167 56 Y CB 2.314 40.889 38.460 0.192 0.000 1.151 56 Y HN -0.148 8.232 8.280 0.167 0.000 0.470 57 V N 7.607 127.028 119.914 -0.822 0.000 3.023 57 V HA 0.284 3.937 4.120 -0.778 0.000 0.294 57 V C -2.109 173.452 176.094 -0.888 0.000 1.324 57 V CA -1.538 60.310 62.300 -0.754 0.000 0.979 57 V CB 3.481 35.111 31.823 -0.323 0.000 1.093 57 V HN -0.345 7.380 8.190 -0.775 0.000 0.434 58 L N 4.432 125.312 121.223 -0.572 0.000 7.692 58 L HA -0.436 3.788 4.340 -0.194 0.000 0.063 58 L C -1.566 175.121 176.870 -0.306 0.000 1.303 58 L CA 1.615 56.244 54.840 -0.352 0.000 1.475 58 L CB -0.139 41.775 42.059 -0.242 0.000 2.877 58 L HN 0.460 8.419 8.230 -0.451 0.000 1.176 59 D N -1.971 118.371 120.400 -0.097 0.000 2.358 59 D HA 0.234 4.869 4.640 -0.007 0.000 0.224 59 D C -1.102 175.251 176.300 0.089 0.000 1.123 59 D CA 0.735 54.741 54.000 0.011 0.000 0.833 59 D CB -0.319 40.522 40.800 0.068 0.000 0.946 59 D HN -0.127 8.253 8.370 0.016 0.000 0.505 60 F N -4.968 114.968 119.950 -0.024 0.000 2.626 60 F HA 0.875 5.537 4.527 0.009 -0.129 0.311 60 F C -2.921 172.894 175.800 0.025 0.000 1.088 60 F CA -2.378 55.621 58.000 -0.003 0.000 0.949 60 F CB 3.046 42.034 39.000 -0.021 0.000 1.322 60 F HN -0.750 7.152 8.300 -0.511 0.091 0.461 61 I N -5.882 114.819 120.570 0.218 0.000 2.828 61 I HA 0.674 4.941 4.170 0.023 -0.084 0.302 61 I C -2.032 174.274 176.117 0.316 0.000 1.101 61 I CA -1.674 59.738 61.300 0.185 0.000 1.031 61 I CB 4.282 42.413 38.000 0.219 0.000 1.231 61 I HN -0.312 8.088 8.210 0.316 0.000 0.427 62 S N 1.328 117.211 115.700 0.306 0.000 2.605 62 S HA 0.488 5.100 4.470 0.237 0.000 0.308 62 S C -0.828 173.965 174.600 0.323 0.000 1.113 62 S CA -1.390 56.981 58.200 0.284 0.000 1.049 62 S CB 2.242 65.584 63.200 0.237 0.000 1.001 62 S HN -0.198 8.289 8.310 0.295 0.000 0.480 63 I N 5.227 125.989 120.570 0.321 0.000 2.354 63 I HA 0.219 4.580 4.170 0.319 0.000 0.292 63 I C -1.552 174.768 176.117 0.339 0.000 0.989 63 I CA -0.238 61.281 61.300 0.365 0.000 1.188 63 I CB 1.412 39.729 38.000 0.528 0.000 1.342 63 I HN -0.121 8.262 8.210 0.289 0.000 0.457 64 D N 8.311 128.876 120.400 0.275 0.000 2.280 64 D HA 0.343 5.115 4.640 0.219 0.000 0.236 64 D C -1.137 175.252 176.300 0.149 0.000 1.082 64 D CA -0.945 53.186 54.000 0.219 0.000 0.834 64 D CB 1.533 42.470 40.800 0.229 0.000 1.100 64 D HN -0.212 8.316 8.370 0.264 0.000 0.486 65 K N 2.518 122.992 120.400 0.124 0.000 2.469 65 K HA 0.418 4.872 4.320 0.017 -0.124 0.254 65 K C -0.526 176.098 176.600 0.040 0.000 0.939 65 K CA -1.713 54.595 56.287 0.036 0.000 0.812 65 K CB 4.145 36.604 32.500 -0.068 0.000 1.301 65 K HN 0.210 8.558 8.250 0.163 0.000 0.433 66 E N 1.394 121.597 120.200 0.005 0.000 2.455 66 E HA -0.204 4.161 4.350 0.025 0.000 0.259 66 E C 1.040 177.647 176.600 0.011 0.000 1.245 66 E CA 0.552 56.957 56.400 0.008 0.000 1.013 66 E CB 0.501 30.193 29.700 -0.013 0.000 0.978 66 E HN -0.051 8.170 8.360 -0.017 0.129 0.479 67 D N -0.571 119.834 120.400 0.008 0.000 2.348 67 D HA -0.111 4.695 4.640 0.044 -0.140 0.216 67 D C -0.198 176.098 176.300 -0.006 0.000 0.970 67 D CA 2.200 56.204 54.000 0.007 0.000 0.889 67 D CB -0.398 40.382 40.800 -0.034 0.000 0.912 67 D HN 0.433 8.804 8.370 0.001 0.000 0.524 68 N N -2.272 116.414 118.700 -0.022 0.000 2.314 68 N HA 0.001 4.727 4.740 -0.024 0.000 0.200 68 N C -1.270 174.209 175.510 -0.052 0.000 1.135 68 N CA -0.146 52.885 53.050 -0.032 0.000 0.835 68 N CB -0.419 38.046 38.487 -0.037 0.000 0.989 68 N HN 0.044 8.354 8.380 -0.024 0.056 0.478 69 A N -0.250 122.530 122.820 -0.065 0.000 2.312 69 A HA 0.189 4.424 4.320 -0.142 0.000 0.328 69 A C -1.518 175.993 177.584 -0.121 0.000 1.158 69 A CA -0.808 51.147 52.037 -0.136 0.000 0.821 69 A CB 2.003 20.877 19.000 -0.210 0.000 1.170 69 A HN -0.867 7.163 8.150 -0.041 0.095 0.490 70 N N 0.766 119.371 118.700 -0.159 0.000 2.430 70 N HA 0.111 4.864 4.740 0.022 0.000 0.290 70 N C -0.350 175.108 175.510 -0.086 0.000 1.063 70 N CA -0.864 52.152 53.050 -0.057 0.000 0.883 70 N CB 1.889 40.379 38.487 0.006 0.000 1.465 70 N HN 0.040 8.303 8.380 -0.194 0.000 0.493 71 W N 4.078 125.403 121.300 0.043 0.000 2.468 71 W HA -0.269 4.424 4.660 0.054 0.000 0.262 71 W C 0.549 177.095 176.519 0.044 0.000 1.241 71 W CA 2.858 60.232 57.345 0.048 0.000 1.232 71 W CB -0.299 29.191 29.460 0.050 0.000 1.124 71 W HN 0.678 9.036 8.180 0.298 0.000 0.597 72 N N -0.790 118.038 118.700 0.215 0.000 2.348 72 N HA -0.279 4.553 4.740 0.154 0.000 0.185 72 N C 0.625 176.196 175.510 0.101 0.000 1.019 72 N CA 2.246 55.381 53.050 0.141 0.000 0.880 72 N CB -0.724 37.822 38.487 0.099 0.000 0.965 72 N HN 0.207 8.650 8.380 0.197 0.056 0.437 73 E N -2.382 117.861 120.200 0.071 0.000 2.251 73 E HA -0.009 4.367 4.350 0.044 0.000 0.194 73 E C 1.135 177.767 176.600 0.053 0.000 0.964 73 E CA 1.101 57.524 56.400 0.039 0.000 0.868 73 E CB 0.416 30.112 29.700 -0.006 0.000 0.828 73 E HN -0.487 7.752 8.360 0.059 0.157 0.481 74 L N 0.576 121.841 121.223 0.070 0.000 2.109 74 L HA -0.214 4.163 4.340 0.061 0.000 0.207 74 L C 2.052 179.038 176.870 0.193 0.000 1.086 74 L CA 2.380 57.286 54.840 0.111 0.000 0.760 74 L CB -0.500 41.628 42.059 0.114 0.000 0.910 74 L HN -0.762 7.406 8.230 0.065 0.101 0.437 75 L N -0.124 121.234 121.223 0.226 0.000 1.997 75 L HA -0.366 4.118 4.340 0.240 0.000 0.227 75 L C -0.903 176.067 176.870 0.165 0.000 1.087 75 L CA 6.297 61.259 54.840 0.204 0.000 0.797 75 L CB -3.050 39.106 42.059 0.160 0.000 0.902 75 L HN 0.155 8.529 8.230 0.239 0.000 0.441 76 P HA -0.153 4.329 4.420 0.103 0.000 0.222 76 P C 1.802 179.161 177.300 0.098 0.000 1.147 76 P CA 2.243 65.403 63.100 0.100 0.000 0.790 76 P CB -0.416 31.327 31.700 0.072 0.000 0.780 77 Q N -1.288 118.574 119.800 0.102 0.000 2.033 77 Q HA -0.189 4.185 4.340 0.056 0.000 0.196 77 Q C 2.533 178.596 176.000 0.106 0.000 0.970 77 Q CA 2.913 58.765 55.803 0.082 0.000 0.828 77 Q CB 0.408 29.184 28.738 0.065 0.000 0.895 77 Q HN -0.197 7.969 8.270 0.112 0.171 0.440 78 I N -3.699 116.979 120.570 0.180 0.000 2.286 78 I HA -0.183 4.072 4.170 0.142 0.000 0.245 78 I C 1.635 177.940 176.117 0.313 0.000 1.104 78 I CA 2.819 64.266 61.300 0.246 0.000 1.397 78 I CB -0.042 38.206 38.000 0.413 0.000 1.072 78 I HN 0.364 8.585 8.210 0.199 0.107 0.417 79 E N 0.391 120.787 120.200 0.326 0.000 2.171 79 E HA -0.505 4.146 4.350 0.502 0.000 0.197 79 E C 1.817 178.562 176.600 0.242 0.000 0.997 79 E CA 3.742 60.342 56.400 0.334 0.000 0.810 79 E CB -0.518 29.306 29.700 0.208 0.000 0.738 79 E HN 0.162 8.687 8.360 0.274 0.000 0.467 80 N N -2.460 116.326 118.700 0.143 0.000 2.120 80 N HA -0.256 4.534 4.740 0.083 0.000 0.188 80 N C 2.171 177.700 175.510 0.033 0.000 1.024 80 N CA 3.254 56.349 53.050 0.076 0.000 0.852 80 N CB -0.232 38.277 38.487 0.038 0.000 1.003 80 N HN -0.463 7.970 8.380 0.137 0.029 0.424 81 T N 2.714 117.242 114.554 -0.043 0.000 2.674 81 T HA -0.337 3.893 4.350 -0.200 0.000 0.265 81 T C 1.716 176.353 174.700 -0.106 0.000 1.039 81 T CA 4.567 66.539 62.100 -0.214 0.000 1.150 81 T CB 0.017 68.600 68.868 -0.474 0.000 0.864 81 T HN -0.107 8.019 8.240 -0.016 0.104 0.427 82 F N 1.004 121.117 119.950 0.273 0.000 2.146 82 F HA 0.040 4.767 4.527 0.333 0.000 0.298 82 F C 2.327 178.209 175.800 0.136 0.000 1.096 82 F CA 2.656 60.802 58.000 0.243 0.000 1.275 82 F CB -1.018 38.083 39.000 0.167 0.000 1.008 82 F HN -0.603 7.687 8.300 -0.017 0.000 0.480 83 A N -0.964 122.022 122.820 0.277 0.000 1.917 83 A HA -0.332 4.087 4.320 0.165 0.000 0.219 83 A C 1.470 179.124 177.584 0.116 0.000 1.182 83 A CA 2.845 54.983 52.037 0.167 0.000 0.633 83 A CB -0.694 18.381 19.000 0.126 0.000 0.819 83 A HN 0.651 8.864 8.150 0.297 0.115 0.448 84 K N -0.733 119.719 120.400 0.088 0.000 1.973 84 K HA -0.251 4.095 4.320 0.043 0.000 0.212 84 K C 2.491 179.130 176.600 0.066 0.000 1.047 84 K CA 2.281 58.598 56.287 0.050 0.000 0.937 84 K CB 0.069 32.572 32.500 0.005 0.000 0.721 84 K HN -0.344 7.949 8.250 0.084 0.007 0.440 85 S N -1.595 114.160 115.700 0.091 0.000 2.359 85 S HA -0.283 4.232 4.470 0.074 0.000 0.224 85 S C 1.683 176.353 174.600 0.117 0.000 1.035 85 S CA 1.879 60.145 58.200 0.110 0.000 1.018 85 S CB 0.233 63.538 63.200 0.175 0.000 0.876 85 S HN -0.536 7.828 8.310 0.090 0.000 0.448 86 N N 0.000 118.789 118.700 0.149 0.000 1.763 86 N HA 0.000 4.804 4.740 0.107 0.000 0.220 86 N CA 0.000 53.123 53.050 0.121 0.000 0.885 86 N CB 0.000 38.572 38.487 0.142 0.000 1.341 86 N HN 0.000 8.383 8.380 0.193 0.112 0.667