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 1zt9_1_D DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEQ RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE L 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 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5 S C 0.000 174.515 174.600 -0.141 0.000 1.055 5 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 5 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 6 P HA 0.147 4.567 4.420 -0.000 0.000 0.230 6 P C 0.381 177.335 177.300 -0.577 0.000 1.158 6 P CA 0.853 63.657 63.100 -0.494 0.000 0.769 6 P CB -0.449 30.847 31.700 -0.673 0.000 0.807 7 Y N 0.074 120.374 120.300 -0.000 0.000 2.466 7 Y HA 0.113 4.663 4.550 -0.000 0.000 0.272 7 Y C 1.656 177.556 175.900 -0.000 0.000 1.169 7 Y CA -0.489 57.610 58.100 -0.002 0.000 1.285 7 Y CB -0.829 37.629 38.460 -0.004 0.000 1.078 7 Y HN -0.046 8.234 8.280 -0.000 0.000 0.523 8 S N -0.007 115.723 115.700 0.051 0.000 2.600 8 S HA 0.414 4.883 4.470 -0.000 0.000 0.265 8 S C 1.635 176.253 174.600 0.030 0.000 1.325 8 S CA -0.225 57.999 58.200 0.041 0.000 1.002 8 S CB 1.575 64.786 63.200 0.018 0.000 0.921 8 S HN 0.292 8.602 8.310 -0.000 0.000 0.554 9 A N 1.896 124.733 122.820 0.028 0.000 1.933 9 A HA 0.171 4.490 4.320 -0.000 0.000 0.218 9 A C 2.414 180.010 177.584 0.020 0.000 1.175 9 A CA 1.704 53.754 52.037 0.022 0.000 0.628 9 A CB -1.695 17.316 19.000 0.018 0.000 0.814 9 A HN 1.369 9.519 8.150 -0.000 0.000 0.444 10 A N -0.848 121.983 122.820 0.017 0.000 1.908 10 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 10 A C 2.161 179.755 177.584 0.016 0.000 1.181 10 A CA 2.055 54.102 52.037 0.017 0.000 0.627 10 A CB -0.454 18.553 19.000 0.012 0.000 0.818 10 A HN 0.427 8.577 8.150 -0.000 0.000 0.445 11 M N -0.711 118.891 119.600 0.002 0.000 2.254 11 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 11 M C 2.468 178.771 176.300 0.006 0.000 1.066 11 M CA 1.253 56.547 55.300 -0.010 0.000 1.123 11 M CB -1.429 31.140 32.600 -0.053 0.000 1.388 11 M HN 0.492 8.782 8.290 -0.000 0.000 0.425 12 A N 0.043 122.873 122.820 0.016 0.000 1.902 12 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 12 A C 2.142 179.769 177.584 0.073 0.000 1.181 12 A CA 2.051 54.109 52.037 0.034 0.000 0.623 12 A CB -0.589 18.426 19.000 0.026 0.000 0.818 12 A HN 0.418 8.568 8.150 -0.000 0.000 0.443 13 E N -0.137 120.104 120.200 0.069 0.000 2.106 13 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 13 E C 2.136 178.813 176.600 0.128 0.000 0.984 13 E CA 1.623 58.090 56.400 0.111 0.000 0.806 13 E CB -0.373 29.373 29.700 0.076 0.000 0.750 13 E HN 0.696 9.056 8.360 -0.000 0.000 0.458 14 Q N 0.081 119.929 119.800 0.080 0.000 2.050 14 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 14 Q C 2.263 178.315 176.000 0.087 0.000 0.980 14 Q CA 1.532 57.375 55.803 0.066 0.000 0.840 14 Q CB -0.055 28.705 28.738 0.037 0.000 0.898 14 Q HN 0.201 8.471 8.270 -0.000 0.000 0.424 15 R N -0.829 119.725 120.500 0.090 0.000 2.091 15 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 15 R C 2.359 178.775 176.300 0.193 0.000 1.136 15 R CA 1.643 57.808 56.100 0.109 0.000 0.959 15 R CB -0.506 29.834 30.300 0.067 0.000 0.856 15 R HN 0.448 8.718 8.270 -0.000 0.000 0.437 16 H N 0.899 120.033 119.070 0.107 0.000 2.290 16 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 16 H C 2.069 177.502 175.328 0.175 0.000 1.087 16 H CA 1.720 57.861 56.048 0.155 0.000 1.291 16 H CB 0.055 29.879 29.762 0.103 0.000 1.369 16 H HN 0.049 8.329 8.280 -0.000 0.000 0.492 17 Q N 0.587 120.399 119.800 0.019 0.000 2.084 17 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 17 Q C 2.293 178.287 176.000 -0.011 0.000 0.978 17 Q CA 1.700 57.471 55.803 -0.055 0.000 0.844 17 Q CB -0.213 28.534 28.738 0.015 0.000 0.898 17 Q HN 0.715 8.985 8.270 -0.000 0.000 0.426 18 E N -0.160 120.079 120.200 0.065 0.000 2.110 18 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 18 E C 1.705 178.400 176.600 0.158 0.000 0.988 18 E CA 0.614 57.071 56.400 0.095 0.000 0.804 18 E CB -0.264 29.500 29.700 0.107 0.000 0.745 18 E HN 0.476 8.836 8.360 -0.000 0.000 0.458 19 W N 1.533 122.838 121.300 0.007 0.000 2.355 19 W HA -0.179 4.481 4.660 -0.000 0.000 0.309 19 W C 1.606 178.158 176.519 0.054 0.000 1.206 19 W CA 0.990 58.363 57.345 0.047 0.000 1.284 19 W CB -0.106 29.376 29.460 0.037 0.000 1.145 19 W HN 0.061 8.241 8.180 -0.000 0.000 0.502 20 L N 0.647 121.754 121.223 -0.193 0.000 2.083 20 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 20 L C 2.671 179.393 176.870 -0.248 0.000 1.083 20 L CA 1.401 56.053 54.840 -0.314 0.000 0.752 20 L CB -0.897 40.994 42.059 -0.280 0.000 0.899 20 L HN -0.018 8.212 8.230 -0.000 0.000 0.433 21 R N 0.402 120.817 120.500 -0.142 0.000 2.081 21 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 21 R C 2.211 178.434 176.300 -0.129 0.000 1.131 21 R CA 1.708 57.746 56.100 -0.104 0.000 0.960 21 R CB -0.782 29.497 30.300 -0.035 0.000 0.856 21 R HN 0.261 8.531 8.270 -0.000 0.000 0.436 22 F N -0.127 119.679 119.950 -0.239 0.000 2.102 22 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 22 F C 1.844 177.421 175.800 -0.371 0.000 1.105 22 F CA 1.670 59.513 58.000 -0.263 0.000 1.239 22 F CB -0.451 38.409 39.000 -0.233 0.000 0.991 22 F HN -0.135 8.165 8.300 -0.000 0.000 0.474 23 V N 0.598 120.136 119.914 -0.627 0.000 2.324 23 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 23 V C 2.021 177.849 176.094 -0.445 0.000 1.060 23 V CA 2.446 64.371 62.300 -0.624 0.000 1.042 23 V CB -0.847 30.613 31.823 -0.605 0.000 0.650 23 V HN 0.433 8.623 8.190 -0.000 0.000 0.450 24 D N -0.667 119.526 120.400 -0.344 0.000 2.149 24 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 24 D C 1.960 178.117 176.300 -0.238 0.000 0.972 24 D CA 0.900 54.760 54.000 -0.235 0.000 0.835 24 D CB -0.051 40.645 40.800 -0.174 0.000 0.966 24 D HN 0.298 8.668 8.370 -0.000 0.000 0.476 25 L N 0.038 121.083 121.223 -0.296 0.000 2.046 25 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 25 L C 2.008 178.688 176.870 -0.316 0.000 1.077 25 L CA 1.315 55.996 54.840 -0.265 0.000 0.747 25 L CB -0.633 41.281 42.059 -0.242 0.000 0.896 25 L HN 0.188 8.418 8.230 -0.000 0.000 0.432 26 L N -0.246 120.669 121.223 -0.514 0.000 2.093 26 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 26 L C 2.536 179.315 176.870 -0.151 0.000 1.085 26 L CA 1.832 56.414 54.840 -0.430 0.000 0.755 26 L CB -0.878 40.792 42.059 -0.649 0.000 0.904 26 L HN 0.352 8.582 8.230 -0.000 0.000 0.435 27 K N -0.565 119.762 120.400 -0.122 0.000 2.044 27 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 27 K C 1.845 178.447 176.600 0.003 0.000 1.049 27 K CA 1.803 58.085 56.287 -0.008 0.000 0.927 27 K CB -0.160 32.292 32.500 -0.081 0.000 0.713 27 K HN 0.453 8.703 8.250 -0.000 0.000 0.443 28 N N 0.419 119.081 118.700 -0.063 0.000 2.270 28 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 28 N C 1.673 177.163 175.510 -0.032 0.000 1.016 28 N CA 1.042 54.064 53.050 -0.046 0.000 0.870 28 N CB -0.125 38.322 38.487 -0.066 0.000 0.979 28 N HN 0.283 8.663 8.380 -0.000 0.000 0.431 29 A N 0.657 123.435 122.820 -0.071 0.000 1.877 29 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 29 A C 1.867 179.456 177.584 0.008 0.000 1.186 29 A CA 1.049 53.044 52.037 -0.070 0.000 0.620 29 A CB -0.985 17.921 19.000 -0.157 0.000 0.822 29 A HN 0.221 8.371 8.150 -0.000 0.000 0.443 30 Y N -0.110 120.183 120.300 -0.010 0.000 2.151 30 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 30 Y C 2.663 178.522 175.900 -0.069 0.000 1.166 30 Y CA 1.938 59.972 58.100 -0.110 0.000 1.163 30 Y CB -0.505 37.831 38.460 -0.206 0.000 0.974 30 Y HN 0.511 8.791 8.280 -0.000 0.000 0.511 31 Q N -0.100 119.763 119.800 0.104 0.000 2.291 31 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 31 Q C 0.741 176.769 176.000 0.046 0.000 0.970 31 Q CA 1.208 57.040 55.803 0.048 0.000 0.876 31 Q CB 0.009 28.756 28.738 0.015 0.000 0.935 31 Q HN 0.448 8.718 8.270 -0.000 0.000 0.455 32 N N 0.494 119.227 118.700 0.055 0.000 2.234 32 N HA 0.001 4.741 4.740 -0.000 0.000 0.227 32 N C -0.795 174.758 175.510 0.072 0.000 1.151 32 N CA 0.290 53.367 53.050 0.044 0.000 0.865 32 N CB 0.808 39.304 38.487 0.016 0.000 1.066 32 N HN 0.161 8.541 8.380 -0.000 0.000 0.515 33 D N 0.448 120.939 120.400 0.151 0.000 2.870 33 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 33 D C 0.087 176.439 176.300 0.087 0.000 1.147 33 D CA 0.529 54.662 54.000 0.222 0.000 0.757 33 D CB -1.211 39.665 40.800 0.127 0.000 1.091 33 D HN 0.333 8.703 8.370 -0.000 0.000 0.429 34 L N 0.126 121.394 121.223 0.074 0.000 2.959 34 L HA 0.160 4.500 4.340 -0.000 0.000 0.259 34 L C 2.089 178.862 176.870 -0.163 0.000 1.185 34 L CA -0.445 54.350 54.840 -0.075 0.000 0.998 34 L CB 0.062 42.091 42.059 -0.049 0.000 1.337 34 L HN 0.273 8.503 8.230 -0.000 0.000 0.555 35 H N -0.452 118.473 119.070 -0.243 0.000 2.387 35 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 35 H C 1.944 177.122 175.328 -0.249 0.000 1.090 35 H CA 1.097 56.881 56.048 -0.441 0.000 1.332 35 H CB -0.462 28.713 29.762 -0.978 0.000 1.386 35 H HN 0.332 8.612 8.280 -0.000 0.000 0.516 36 L N 1.296 122.149 121.223 -0.616 0.000 1.976 36 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 36 L C -0.033 176.734 176.870 -0.172 0.000 1.071 36 L CA 1.563 56.210 54.840 -0.322 0.000 0.746 36 L CB -1.581 40.282 42.059 -0.326 0.000 0.890 36 L HN 0.316 8.546 8.230 -0.000 0.000 0.432 37 P HA -0.185 4.235 4.420 -0.000 0.000 0.218 37 P C 1.829 179.089 177.300 -0.067 0.000 1.149 37 P CA 1.175 64.221 63.100 -0.091 0.000 0.817 37 P CB 0.017 31.668 31.700 -0.083 0.000 0.785 38 L N -0.445 120.727 121.223 -0.085 0.000 2.083 38 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 38 L C 2.435 179.305 176.870 0.001 0.000 1.083 38 L CA 1.665 56.475 54.840 -0.049 0.000 0.752 38 L CB -1.345 40.663 42.059 -0.086 0.000 0.899 38 L HN -0.179 8.051 8.230 -0.000 0.000 0.433 39 L N -0.674 120.543 121.223 -0.011 0.000 2.217 39 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 39 L C 2.120 179.013 176.870 0.037 0.000 1.107 39 L CA 0.542 55.410 54.840 0.047 0.000 0.783 39 L CB -0.680 41.406 42.059 0.046 0.000 0.919 39 L HN 0.323 8.553 8.230 -0.000 0.000 0.442 40 N N 0.166 118.869 118.700 0.006 0.000 2.244 40 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 40 N C 1.722 177.239 175.510 0.012 0.000 1.016 40 N CA 1.001 54.054 53.050 0.006 0.000 0.866 40 N CB -0.166 38.315 38.487 -0.011 0.000 0.980 40 N HN 0.181 8.561 8.380 -0.000 0.000 0.430 41 L N 0.168 121.400 121.223 0.014 0.000 2.044 41 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 41 L C 1.799 178.691 176.870 0.037 0.000 1.075 41 L CA 1.522 56.374 54.840 0.020 0.000 0.747 41 L CB -0.364 41.705 42.059 0.016 0.000 0.903 41 L HN 0.012 8.242 8.230 -0.000 0.000 0.435 42 M N -0.792 118.846 119.600 0.064 0.000 2.447 42 M HA 0.177 4.657 4.480 -0.000 0.000 0.264 42 M C 0.441 176.768 176.300 0.046 0.000 1.095 42 M CA 0.620 55.971 55.300 0.085 0.000 1.125 42 M CB -0.535 32.186 32.600 0.201 0.000 1.389 42 M HN 0.095 8.385 8.290 -0.000 0.000 0.459 43 L N 0.090 121.340 121.223 0.045 0.000 2.330 43 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 43 L C 0.660 177.542 176.870 0.020 0.000 1.013 43 L CA -0.788 54.069 54.840 0.028 0.000 0.816 43 L CB 1.916 44.001 42.059 0.044 0.000 1.287 43 L HN 0.111 8.341 8.230 -0.000 0.000 0.435 44 T N -2.108 112.454 114.554 0.012 0.000 2.849 44 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 44 T C -2.043 172.666 174.700 0.014 0.000 1.004 44 T CA -1.615 60.491 62.100 0.011 0.000 1.021 44 T CB 1.246 70.117 68.868 0.006 0.000 1.013 44 T HN 0.322 8.562 8.240 -0.000 0.000 0.527 45 P HA -0.124 4.296 4.420 -0.000 0.000 0.216 45 P C 1.444 178.753 177.300 0.014 0.000 1.150 45 P CA 1.197 64.305 63.100 0.013 0.000 0.837 45 P CB -0.033 31.672 31.700 0.010 0.000 0.786 46 D N 0.018 120.425 120.400 0.011 0.000 2.144 46 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 46 D C 1.523 177.831 176.300 0.013 0.000 0.978 46 D CA 1.115 55.121 54.000 0.011 0.000 0.833 46 D CB -0.698 40.107 40.800 0.007 0.000 0.961 46 D HN 0.239 8.609 8.370 -0.000 0.000 0.470 47 E N 0.594 120.802 120.200 0.014 0.000 2.077 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 47 E C 2.467 179.085 176.600 0.029 0.000 0.989 47 E CA 0.760 57.170 56.400 0.017 0.000 0.800 47 E CB 0.036 29.744 29.700 0.013 0.000 0.746 47 E HN 0.263 8.623 8.360 -0.000 0.000 0.452 48 R N 0.609 121.128 120.500 0.032 0.000 2.075 48 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 48 R C 2.402 178.725 176.300 0.038 0.000 1.126 48 R CA 1.314 57.439 56.100 0.041 0.000 0.963 48 R CB -0.203 30.120 30.300 0.038 0.000 0.858 48 R HN 0.240 8.510 8.270 -0.000 0.000 0.435 49 E N 0.744 120.961 120.200 0.028 0.000 2.077 49 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 49 E C 1.893 178.508 176.600 0.026 0.000 0.989 49 E CA 1.229 57.644 56.400 0.025 0.000 0.800 49 E CB -0.014 29.697 29.700 0.018 0.000 0.746 49 E HN 0.349 8.709 8.360 -0.000 0.000 0.452 50 A N 0.997 123.832 122.820 0.024 0.000 1.902 50 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 50 A C 2.207 179.810 177.584 0.032 0.000 1.181 50 A CA 1.138 53.190 52.037 0.024 0.000 0.623 50 A CB -0.652 18.359 19.000 0.019 0.000 0.818 50 A HN 0.313 8.463 8.150 -0.000 0.000 0.443 51 L N -0.614 120.634 121.223 0.042 0.000 2.046 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 51 L C 2.832 179.735 176.870 0.055 0.000 1.077 51 L CA 1.104 55.977 54.840 0.056 0.000 0.747 51 L CB -0.792 41.312 42.059 0.075 0.000 0.896 51 L HN 0.491 8.721 8.230 -0.000 0.000 0.432 52 G N -0.969 107.861 108.800 0.049 0.000 2.418 52 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 52 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 52 G C 1.593 176.513 174.900 0.034 0.000 1.158 52 G CA 1.340 46.466 45.100 0.043 0.000 0.771 52 G HN 0.286 8.576 8.290 -0.000 0.000 0.545 53 T N 0.380 114.951 114.554 0.029 0.000 2.857 53 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 53 T C 2.498 177.212 174.700 0.023 0.000 1.048 53 T CA 0.857 62.971 62.100 0.022 0.000 1.139 53 T CB -0.096 68.783 68.868 0.019 0.000 0.874 53 T HN 0.246 8.486 8.240 -0.000 0.000 0.455 54 R N 0.466 120.984 120.500 0.029 0.000 2.096 54 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 54 R C 2.445 178.765 176.300 0.034 0.000 1.127 54 R CA 0.849 56.967 56.100 0.031 0.000 0.968 54 R CB -0.670 29.652 30.300 0.036 0.000 0.861 54 R HN 0.228 8.498 8.270 -0.000 0.000 0.440 55 V N 1.025 120.962 119.914 0.039 0.000 2.343 55 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 55 V C 2.301 178.407 176.094 0.020 0.000 1.051 55 V CA 1.786 64.107 62.300 0.035 0.000 1.036 55 V CB -0.447 31.400 31.823 0.039 0.000 0.654 55 V HN 0.314 8.504 8.190 -0.000 0.000 0.451 56 R N -0.584 119.926 120.500 0.017 0.000 2.092 56 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 56 R C 2.240 178.545 176.300 0.008 0.000 1.119 56 R CA 1.438 57.544 56.100 0.010 0.000 0.970 56 R CB -0.374 29.932 30.300 0.010 0.000 0.864 56 R HN 0.454 8.724 8.270 -0.000 0.000 0.440 57 I N 0.151 120.728 120.570 0.012 0.000 2.142 57 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 57 I C 2.271 178.394 176.117 0.011 0.000 1.078 57 I CA 1.225 62.532 61.300 0.011 0.000 1.343 57 I CB -0.283 37.725 38.000 0.014 0.000 1.046 57 I HN -0.039 8.171 8.210 -0.000 0.000 0.405 58 V N 0.804 120.727 119.914 0.016 0.000 2.343 58 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 58 V C 2.511 178.609 176.094 0.005 0.000 1.051 58 V CA 2.243 64.552 62.300 0.016 0.000 1.036 58 V CB -0.704 31.136 31.823 0.028 0.000 0.654 58 V HN 0.525 8.715 8.190 -0.000 0.000 0.451 59 E N -0.045 120.154 120.200 -0.001 0.000 2.058 59 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 59 E C 2.127 178.720 176.600 -0.011 0.000 0.997 59 E CA 1.485 57.877 56.400 -0.013 0.000 0.801 59 E CB -0.025 29.665 29.700 -0.017 0.000 0.746 59 E HN 0.586 8.946 8.360 -0.000 0.000 0.450 60 E N 0.384 120.582 120.200 -0.005 0.000 2.216 60 E HA -0.074 4.275 4.350 -0.000 0.000 0.192 60 E C 2.306 178.904 176.600 -0.002 0.000 0.988 60 E CA 0.317 56.715 56.400 -0.004 0.000 0.834 60 E CB -0.010 29.689 29.700 -0.001 0.000 0.772 60 E HN 0.407 8.767 8.360 -0.000 0.000 0.479 61 L N 0.357 121.581 121.223 0.001 0.000 2.056 61 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 61 L C 2.531 179.402 176.870 0.002 0.000 1.078 61 L CA 0.828 55.670 54.840 0.003 0.000 0.749 61 L CB -0.386 41.677 42.059 0.007 0.000 0.901 61 L HN 0.109 8.339 8.230 -0.000 0.000 0.433 62 L N -0.575 120.648 121.223 -0.000 0.000 2.093 62 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 62 L C 2.802 179.668 176.870 -0.007 0.000 1.085 62 L CA 1.098 55.936 54.840 -0.003 0.000 0.755 62 L CB -0.459 41.595 42.059 -0.008 0.000 0.904 62 L HN 0.252 8.482 8.230 -0.000 0.000 0.435 63 R N 0.222 120.716 120.500 -0.010 0.000 2.096 63 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 63 R C 1.534 177.829 176.300 -0.007 0.000 1.127 63 R CA 1.405 57.499 56.100 -0.011 0.000 0.968 63 R CB -0.186 30.107 30.300 -0.012 0.000 0.861 63 R HN 0.439 8.709 8.270 -0.000 0.000 0.440 64 G N -0.646 108.152 108.800 -0.004 0.000 2.176 64 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.253 64 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.253 64 G C 0.546 175.445 174.900 -0.002 0.000 0.979 64 G CA 0.654 45.753 45.100 -0.002 0.000 0.641 64 G HN 0.522 8.812 8.290 -0.000 0.000 0.530 65 E N -0.467 119.731 120.200 -0.003 0.000 2.060 65 E HA 0.258 4.608 4.350 -0.000 0.000 0.189 65 E C 1.492 178.090 176.600 -0.002 0.000 0.974 65 E CA 0.336 56.735 56.400 -0.003 0.000 0.808 65 E CB 0.046 29.743 29.700 -0.004 0.000 0.768 65 E HN 0.610 8.970 8.360 -0.000 0.000 0.453 66 M N 1.670 121.269 119.600 -0.002 0.000 2.217 66 M HA 0.063 4.543 4.480 -0.000 0.000 0.354 66 M C 0.401 176.701 176.300 -0.000 0.000 1.225 66 M CA -0.392 54.907 55.300 -0.001 0.000 1.137 66 M CB 1.220 33.820 32.600 -0.001 0.000 1.576 66 M HN -0.011 8.279 8.290 -0.000 0.000 0.461 67 S N 2.259 117.959 115.700 0.000 0.000 2.608 67 S HA 0.106 4.576 4.470 -0.000 0.000 0.261 67 S C 0.692 175.293 174.600 0.001 0.000 1.314 67 S CA -0.524 57.676 58.200 0.001 0.000 0.992 67 S CB 0.841 64.042 63.200 0.001 0.000 0.935 67 S HN 0.804 9.114 8.310 -0.000 0.000 0.564 68 Q N 0.006 119.807 119.800 0.002 0.000 2.167 68 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 68 Q C 2.334 178.335 176.000 0.002 0.000 0.970 68 Q CA 1.245 57.049 55.803 0.002 0.000 0.855 68 Q CB -0.202 28.538 28.738 0.002 0.000 0.911 68 Q HN 0.788 9.058 8.270 -0.000 0.000 0.438 69 R N 1.236 121.737 120.500 0.002 0.000 2.075 69 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 69 R C 1.777 178.078 176.300 0.001 0.000 1.126 69 R CA 1.347 57.448 56.100 0.001 0.000 0.963 69 R CB 0.134 30.434 30.300 0.001 0.000 0.858 69 R HN 0.229 8.499 8.270 -0.000 0.000 0.435 70 E N 0.012 120.212 120.200 0.001 0.000 2.106 70 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 70 E C 1.825 178.426 176.600 0.002 0.000 0.984 70 E CA 1.026 57.427 56.400 0.001 0.000 0.806 70 E CB -0.050 29.650 29.700 0.001 0.000 0.750 70 E HN 0.179 8.539 8.360 -0.000 0.000 0.458 71 L N 2.067 123.291 121.223 0.002 0.000 2.017 71 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 71 L C 2.334 179.206 176.870 0.003 0.000 1.073 71 L CA 1.927 56.768 54.840 0.003 0.000 0.745 71 L CB -0.563 41.498 42.059 0.003 0.000 0.894 71 L HN -0.027 8.203 8.230 -0.000 0.000 0.432 72 K N -0.883 119.519 120.400 0.003 0.000 2.089 72 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 72 K C 1.714 178.316 176.600 0.003 0.000 1.048 72 K CA 2.101 58.390 56.287 0.003 0.000 0.926 72 K CB -0.444 32.057 32.500 0.003 0.000 0.714 72 K HN 0.415 8.665 8.250 -0.000 0.000 0.448 73 N N 0.865 119.566 118.700 0.003 0.000 2.250 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 73 N C 1.756 177.268 175.510 0.003 0.000 1.017 73 N CA 1.351 54.402 53.050 0.002 0.000 0.866 73 N CB -0.159 38.329 38.487 0.002 0.000 0.985 73 N HN 0.405 8.785 8.380 -0.000 0.000 0.429 74 E N 1.154 121.356 120.200 0.003 0.000 2.153 74 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 74 E C 1.466 178.068 176.600 0.004 0.000 0.988 74 E CA 1.001 57.403 56.400 0.003 0.000 0.811 74 E CB -0.124 29.578 29.700 0.002 0.000 0.746 74 E HN 0.330 8.690 8.360 -0.000 0.000 0.466 75 L N -1.429 119.796 121.223 0.005 0.000 2.693 75 L HA 0.363 4.703 4.340 -0.000 0.000 0.235 75 L C 1.351 178.225 176.870 0.006 0.000 1.127 75 L CA 0.185 55.029 54.840 0.006 0.000 0.914 75 L CB 0.223 42.287 42.059 0.007 0.000 1.193 75 L HN 0.372 8.602 8.230 -0.000 0.000 0.502 76 G N 1.041 109.844 108.800 0.005 0.000 2.168 76 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 76 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 76 G C 0.361 175.264 174.900 0.005 0.000 0.997 76 G CA 0.306 45.408 45.100 0.005 0.000 0.708 76 G HN 0.502 8.792 8.290 -0.000 0.000 0.520 77 A N -0.325 122.498 122.820 0.005 0.000 2.286 77 A HA 0.846 5.166 4.320 -0.000 0.000 0.286 77 A C 1.071 178.657 177.584 0.004 0.000 1.097 77 A CA 0.528 52.568 52.037 0.005 0.000 0.821 77 A CB 0.786 19.790 19.000 0.006 0.000 1.076 77 A HN 1.692 9.842 8.150 -0.000 0.000 0.490 78 G N -0.444 108.358 108.800 0.003 0.000 2.539 78 G HA2 0.387 4.347 3.960 -0.000 0.000 0.258 78 G HA3 0.387 4.347 3.960 -0.000 0.000 0.258 78 G C 0.900 175.802 174.900 0.002 0.000 1.202 78 G CA -0.032 45.069 45.100 0.002 0.000 0.851 78 G HN 0.986 9.276 8.290 -0.000 0.000 0.556 79 I N 1.268 121.839 120.570 0.002 0.000 2.248 79 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 79 I C 2.683 178.801 176.117 0.002 0.000 1.107 79 I CA 2.030 63.331 61.300 0.002 0.000 1.373 79 I CB 0.099 38.100 38.000 0.001 0.000 1.055 79 I HN 0.499 8.709 8.210 -0.000 0.000 0.418 80 A N -0.252 122.569 122.820 0.001 0.000 1.933 80 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 80 A C 2.266 179.850 177.584 0.001 0.000 1.175 80 A CA 2.373 54.410 52.037 0.000 0.000 0.628 80 A CB -1.183 17.817 19.000 -0.000 0.000 0.814 80 A HN 0.503 8.653 8.150 -0.000 0.000 0.444 81 T N 0.484 115.039 114.554 0.002 0.000 2.777 81 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 81 T C 1.771 176.474 174.700 0.005 0.000 1.040 81 T CA 1.425 63.528 62.100 0.003 0.000 1.141 81 T CB -0.270 68.600 68.868 0.004 0.000 0.868 81 T HN 0.326 8.566 8.240 -0.000 0.000 0.444 82 I N 1.711 122.283 120.570 0.005 0.000 2.226 82 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 82 I C 2.609 178.728 176.117 0.005 0.000 1.100 82 I CA 1.402 62.705 61.300 0.005 0.000 1.374 82 I CB -1.955 36.048 38.000 0.004 0.000 1.057 82 I HN 0.235 8.445 8.210 -0.000 0.000 0.413 83 T N 0.772 115.328 114.554 0.003 0.000 2.788 83 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 83 T C 2.131 176.833 174.700 0.003 0.000 1.044 83 T CA 1.275 63.377 62.100 0.003 0.000 1.139 83 T CB -0.152 68.717 68.868 0.001 0.000 0.867 83 T HN 0.285 8.525 8.240 -0.000 0.000 0.454 84 R N 0.231 120.732 120.500 0.002 0.000 2.092 84 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 84 R C 2.859 179.162 176.300 0.005 0.000 1.119 84 R CA 1.154 57.255 56.100 0.002 0.000 0.970 84 R CB -0.610 29.689 30.300 -0.000 0.000 0.864 84 R HN 0.425 8.695 8.270 -0.000 0.000 0.440 85 G N -0.265 108.540 108.800 0.008 0.000 2.446 85 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 85 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 85 G C 1.417 176.325 174.900 0.012 0.000 1.168 85 G CA 0.980 46.087 45.100 0.012 0.000 0.771 85 G HN 0.325 8.615 8.290 -0.000 0.000 0.551 86 S N 0.762 116.468 115.700 0.010 0.000 2.370 86 S HA -0.164 4.305 4.470 -0.000 0.000 0.226 86 S C 2.403 177.009 174.600 0.009 0.000 1.033 86 S CA 1.711 59.917 58.200 0.009 0.000 1.011 86 S CB -0.398 62.806 63.200 0.007 0.000 0.852 86 S HN 0.409 8.719 8.310 -0.000 0.000 0.457 87 N N 1.079 119.784 118.700 0.007 0.000 2.069 87 N HA -0.066 4.673 4.740 -0.000 0.000 0.191 87 N C 1.977 177.492 175.510 0.008 0.000 1.031 87 N CA 1.422 54.475 53.050 0.005 0.000 0.852 87 N CB -1.005 37.483 38.487 0.002 0.000 1.018 87 N HN 0.385 8.765 8.380 -0.000 0.000 0.423 88 S N 0.238 115.944 115.700 0.010 0.000 2.371 88 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 88 S C 1.799 176.412 174.600 0.021 0.000 1.029 88 S CA 0.301 58.509 58.200 0.013 0.000 0.978 88 S CB -0.252 62.956 63.200 0.013 0.000 0.833 88 S HN 0.174 8.484 8.310 -0.000 0.000 0.466 89 L N 1.811 123.048 121.223 0.023 0.000 2.083 89 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 89 L C 2.089 178.974 176.870 0.026 0.000 1.083 89 L CA 1.843 56.700 54.840 0.029 0.000 0.752 89 L CB -0.620 41.455 42.059 0.026 0.000 0.899 89 L HN 0.173 8.403 8.230 -0.000 0.000 0.433 90 K N -0.846 119.566 120.400 0.019 0.000 2.097 90 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 90 K C 1.900 178.510 176.600 0.017 0.000 1.049 90 K CA 1.330 57.627 56.287 0.016 0.000 0.933 90 K CB -0.289 32.217 32.500 0.011 0.000 0.717 90 K HN 0.445 8.695 8.250 -0.000 0.000 0.442 91 A N 0.891 123.720 122.820 0.016 0.000 2.169 91 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 91 A C 0.901 178.498 177.584 0.022 0.000 1.153 91 A CA 0.259 52.305 52.037 0.015 0.000 0.756 91 A CB -0.094 18.912 19.000 0.010 0.000 0.813 91 A HN 0.271 8.421 8.150 -0.000 0.000 0.471 92 A N 1.484 124.322 122.820 0.030 0.000 2.445 92 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 92 A C -2.010 175.597 177.584 0.038 0.000 1.075 92 A CA -1.051 51.010 52.037 0.040 0.000 0.777 92 A CB -0.291 18.741 19.000 0.054 0.000 1.013 92 A HN 0.313 8.463 8.150 -0.000 0.000 0.493 93 P HA 0.130 4.550 4.420 -0.000 0.000 0.272 93 P C 1.037 178.364 177.300 0.044 0.000 1.223 93 P CA -0.384 62.737 63.100 0.035 0.000 0.784 93 P CB 0.637 32.355 31.700 0.030 0.000 0.923 94 V N 2.249 122.186 119.914 0.039 0.000 2.324 94 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 94 V C 2.608 178.738 176.094 0.059 0.000 1.060 94 V CA 2.604 64.930 62.300 0.045 0.000 1.042 94 V CB -1.442 30.402 31.823 0.034 0.000 0.650 94 V HN 0.734 8.924 8.190 -0.000 0.000 0.450 95 E N 0.445 120.675 120.200 0.049 0.000 2.085 95 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 95 E C 2.177 178.834 176.600 0.095 0.000 0.994 95 E CA 1.908 58.340 56.400 0.054 0.000 0.801 95 E CB -0.536 29.173 29.700 0.014 0.000 0.743 95 E HN 0.490 8.850 8.360 -0.000 0.000 0.453 96 L N 1.153 122.430 121.223 0.091 0.000 2.044 96 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 96 L C 2.690 179.694 176.870 0.223 0.000 1.075 96 L CA 1.736 56.672 54.840 0.159 0.000 0.747 96 L CB -0.412 41.717 42.059 0.116 0.000 0.903 96 L HN 0.051 8.281 8.230 -0.000 0.000 0.435 97 R N -0.828 119.756 120.500 0.140 0.000 2.092 97 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 97 R C 2.219 178.583 176.300 0.107 0.000 1.119 97 R CA 1.689 57.856 56.100 0.111 0.000 0.970 97 R CB -0.190 30.153 30.300 0.071 0.000 0.864 97 R HN 0.579 8.849 8.270 -0.000 0.000 0.440 98 Q N -1.008 118.862 119.800 0.117 0.000 2.084 98 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 98 Q C 1.712 177.796 176.000 0.140 0.000 0.978 98 Q CA 1.838 57.704 55.803 0.104 0.000 0.844 98 Q CB -0.264 28.532 28.738 0.096 0.000 0.898 98 Q HN 0.442 8.712 8.270 -0.000 0.000 0.426 99 W N 1.109 122.411 121.300 0.004 0.000 2.388 99 W HA -0.132 4.528 4.660 -0.000 0.000 0.294 99 W C 1.491 178.012 176.519 0.002 0.000 1.212 99 W CA 1.068 58.413 57.345 0.001 0.000 1.271 99 W CB -0.174 29.287 29.460 0.000 0.000 1.126 99 W HN 0.027 8.207 8.180 -0.000 0.000 0.535 100 L N 0.459 121.709 121.223 0.046 0.000 2.083 100 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 100 L C 2.411 179.173 176.870 -0.181 0.000 1.083 100 L CA 1.795 56.541 54.840 -0.156 0.000 0.752 100 L CB -0.800 41.274 42.059 0.025 0.000 0.899 100 L HN 0.032 8.262 8.230 -0.000 0.000 0.433 101 E N -0.157 119.991 120.200 -0.086 0.000 2.077 101 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 101 E C 2.087 178.617 176.600 -0.117 0.000 0.989 101 E CA 1.127 57.481 56.400 -0.076 0.000 0.800 101 E CB -0.003 29.681 29.700 -0.026 0.000 0.746 101 E HN 0.518 8.878 8.360 -0.000 0.000 0.452 102 E N 0.215 120.326 120.200 -0.147 0.000 2.051 102 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 102 E C 2.178 178.636 176.600 -0.236 0.000 0.991 102 E CA 1.155 57.460 56.400 -0.159 0.000 0.799 102 E CB 0.134 29.749 29.700 -0.142 0.000 0.748 102 E HN 0.069 8.429 8.360 -0.000 0.000 0.449 103 V N 0.992 120.657 119.914 -0.416 0.000 2.346 103 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 103 V C 2.138 178.065 176.094 -0.278 0.000 1.037 103 V CA 1.253 63.288 62.300 -0.442 0.000 1.029 103 V CB -0.207 31.119 31.823 -0.827 0.000 0.663 103 V HN 0.223 8.413 8.190 -0.000 0.000 0.454 104 L N -0.907 120.167 121.223 -0.248 0.000 2.375 104 L HA 0.167 4.507 4.340 -0.000 0.000 0.215 104 L C 0.754 177.563 176.870 -0.101 0.000 1.108 104 L CA 0.577 55.326 54.840 -0.151 0.000 0.830 104 L CB -0.105 41.880 42.059 -0.124 0.000 0.959 104 L HN 0.223 8.453 8.230 -0.000 0.000 0.457 105 L N 0.000 121.163 121.223 -0.099 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 105 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 105 L HN 0.000 8.230 8.230 -0.000 0.000 0.502