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 1ttv_4_A DATA FIRST_RESID 13 DATA SEQUENCE NHISTSDQEK LVQPTPLLLS LLKSAGAQKE TFTMKEVLYH LGQYIMAKQL DATA SEQUENCE YDEKQQHIVH CSNDPLGELF GVQEFSVKEH RRIYAMISRN LVSANVKESS DATA SEQUENCE EDIFGNV 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 13 N HA 0.000 4.645 4.740 -0.158 0.000 0.220 13 N C 0.000 175.400 175.510 -0.183 0.000 1.280 13 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 13 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 14 H N 2.410 121.480 119.070 0.001 0.000 2.746 14 H HA 0.386 4.942 4.556 0.001 0.000 0.269 14 H C 0.630 175.959 175.328 0.002 0.000 1.248 14 H CA -0.616 55.432 56.048 0.001 0.000 1.258 14 H CB -0.362 29.401 29.762 0.002 0.000 1.441 14 H HN 0.336 8.636 8.280 0.033 0.000 0.508 15 I N 3.251 123.887 120.570 0.111 0.000 4.817 15 I HA -0.704 3.496 4.170 0.050 0.000 0.041 15 I C 1.172 177.317 176.117 0.046 0.000 0.632 15 I CA 1.896 63.236 61.300 0.066 0.000 0.510 15 I CB -0.494 37.543 38.000 0.063 0.000 0.512 15 I HN 0.558 8.825 8.210 0.095 0.000 0.153 16 S N -1.187 114.545 115.700 0.052 0.000 4.157 16 S HA -0.476 4.019 4.470 0.040 0.000 0.521 16 S C -0.046 174.572 174.600 0.031 0.000 1.858 16 S CA 2.943 61.165 58.200 0.038 0.000 4.242 16 S CB -1.318 61.898 63.200 0.027 0.000 0.300 16 S HN 0.560 8.879 8.310 0.067 0.031 0.454 17 T N 2.723 117.293 114.554 0.026 0.000 3.015 17 T HA 0.068 4.438 4.350 0.034 0.000 0.250 17 T C 0.267 174.983 174.700 0.027 0.000 1.057 17 T CA 0.203 62.320 62.100 0.028 0.000 1.066 17 T CB 1.103 69.985 68.868 0.022 0.000 0.959 17 T HN -0.067 8.164 8.240 0.021 0.021 0.488 18 S N 1.268 116.981 115.700 0.023 0.000 2.559 18 S HA -0.204 4.276 4.470 0.016 0.000 0.282 18 S C -0.891 173.722 174.600 0.021 0.000 1.336 18 S CA 1.953 60.165 58.200 0.020 0.000 1.037 18 S CB 0.501 63.713 63.200 0.020 0.000 0.853 18 S HN -0.511 7.723 8.310 0.022 0.088 0.523 19 D N -0.425 119.985 120.400 0.016 0.000 10.741 19 D HA -0.361 4.284 4.640 0.008 0.000 0.335 19 D C -1.618 174.693 176.300 0.018 0.000 3.086 19 D CA 1.069 55.077 54.000 0.014 0.000 2.694 19 D CB 0.138 40.946 40.800 0.014 0.000 1.174 19 D HN -0.082 8.295 8.370 0.012 0.000 0.923 20 Q N 0.529 120.339 119.800 0.016 0.000 2.269 20 Q HA -0.251 4.107 4.340 0.030 0.000 0.300 20 Q C -0.188 175.825 176.000 0.022 0.000 1.070 20 Q CA 1.740 57.556 55.803 0.022 0.000 0.957 20 Q CB 0.393 29.143 28.738 0.020 0.000 1.131 20 Q HN 0.375 8.651 8.270 0.010 0.000 0.377 21 E N 3.384 123.601 120.200 0.028 0.000 3.730 21 E HA 0.031 4.392 4.350 0.018 0.000 0.233 21 E C -0.786 175.829 176.600 0.026 0.000 1.281 21 E CA -0.048 56.366 56.400 0.024 0.000 1.519 21 E CB 1.678 31.393 29.700 0.025 0.000 2.292 21 E HN 0.340 8.721 8.360 0.034 0.000 0.655 22 K N -0.713 119.707 120.400 0.033 0.000 2.202 22 K HA 0.089 4.424 4.320 0.025 0.000 0.264 22 K C -0.967 175.657 176.600 0.040 0.000 1.010 22 K CA -0.012 56.295 56.287 0.033 0.000 0.940 22 K CB 0.720 33.243 32.500 0.038 0.000 0.983 22 K HN 0.047 8.318 8.250 0.036 0.000 0.475 23 L N -1.592 119.652 121.223 0.035 0.000 2.323 23 L HA 0.746 5.122 4.340 0.061 0.000 0.265 23 L C -0.839 176.057 176.870 0.044 0.000 1.012 23 L CA -1.226 53.640 54.840 0.044 0.000 0.820 23 L CB 2.383 44.457 42.059 0.025 0.000 1.334 23 L HN 0.053 8.299 8.230 0.027 0.000 0.427 24 V N -5.301 114.652 119.914 0.065 0.000 2.994 24 V HA 0.765 5.063 4.120 0.035 -0.157 0.318 24 V C -1.208 174.933 176.094 0.079 0.000 1.085 24 V CA -3.583 58.749 62.300 0.054 0.000 0.998 24 V CB 2.804 34.645 31.823 0.031 0.000 1.063 24 V HN 0.473 8.608 8.190 0.093 0.111 0.447 25 Q N 1.084 120.918 119.800 0.056 0.000 2.464 25 Q HA 0.617 5.023 4.340 0.109 0.000 0.256 25 Q C -2.745 173.286 176.000 0.052 0.000 1.020 25 Q CA -3.991 51.852 55.803 0.067 0.000 0.716 25 Q CB 1.910 30.669 28.738 0.035 0.000 1.230 25 Q HN -0.050 8.240 8.270 0.034 0.000 0.494 26 P HA 0.170 4.741 4.420 -0.005 -0.155 0.267 26 P C -0.154 177.146 177.300 0.001 0.000 1.205 26 P CA -0.347 62.762 63.100 0.016 0.000 0.765 26 P CB 0.556 32.253 31.700 -0.005 0.000 0.828 27 T N 3.966 118.505 114.554 -0.024 0.000 2.785 27 T HA -0.149 4.192 4.350 -0.015 0.000 0.341 27 T C 0.691 175.369 174.700 -0.037 0.000 1.093 27 T CA -0.659 61.424 62.100 -0.029 0.000 1.103 27 T CB -1.026 67.818 68.868 -0.041 0.000 1.011 27 T HN 0.153 8.375 8.240 -0.030 0.000 0.549 28 P HA -0.247 4.162 4.420 -0.018 0.000 0.218 28 P C 1.134 178.401 177.300 -0.056 0.000 1.146 28 P CA 2.652 65.734 63.100 -0.031 0.000 0.820 28 P CB -0.184 31.501 31.700 -0.025 0.000 0.778 29 L N -2.614 118.562 121.223 -0.078 0.000 1.993 29 L HA -0.114 4.167 4.340 -0.098 0.000 0.206 29 L C 1.320 178.087 176.870 -0.171 0.000 1.074 29 L CA 2.846 57.616 54.840 -0.116 0.000 0.746 29 L CB -0.544 41.437 42.059 -0.129 0.000 0.896 29 L HN -0.579 7.570 8.230 -0.071 0.039 0.435 30 L N -1.873 119.236 121.223 -0.191 0.000 2.131 30 L HA -0.240 3.886 4.340 -0.356 0.000 0.210 30 L C 1.857 178.603 176.870 -0.207 0.000 1.092 30 L CA 2.448 57.140 54.840 -0.247 0.000 0.759 30 L CB -0.569 41.374 42.059 -0.192 0.000 0.903 30 L HN -0.640 7.495 8.230 -0.158 0.000 0.435 31 L N -0.893 120.261 121.223 -0.115 0.000 1.970 31 L HA -0.482 3.838 4.340 -0.033 0.000 0.212 31 L C 1.745 178.566 176.870 -0.081 0.000 1.071 31 L CA 4.071 58.880 54.840 -0.053 0.000 0.751 31 L CB -1.101 40.963 42.059 0.009 0.000 0.889 31 L HN 0.864 8.906 8.230 -0.094 0.132 0.432 32 S N -0.565 115.087 115.700 -0.080 0.000 2.370 32 S HA -0.402 4.051 4.470 -0.027 0.000 0.226 32 S C 2.110 176.655 174.600 -0.091 0.000 1.033 32 S CA 3.704 61.868 58.200 -0.060 0.000 1.011 32 S CB -0.267 62.907 63.200 -0.044 0.000 0.852 32 S HN -0.698 7.565 8.310 -0.078 0.000 0.457 33 L N 0.280 121.370 121.223 -0.223 0.000 2.013 33 L HA -0.474 3.784 4.340 -0.135 0.000 0.212 33 L C 1.993 178.743 176.870 -0.200 0.000 1.073 33 L CA 3.086 57.674 54.840 -0.421 0.000 0.753 33 L CB -0.946 40.416 42.059 -1.162 0.000 0.890 33 L HN -0.825 7.246 8.230 -0.254 0.006 0.432 34 L N -2.686 118.382 121.223 -0.259 0.000 2.017 34 L HA -0.454 3.769 4.340 -0.195 0.000 0.208 34 L C 2.483 179.228 176.870 -0.208 0.000 1.073 34 L CA 3.154 57.824 54.840 -0.284 0.000 0.745 34 L CB -0.884 40.828 42.059 -0.577 0.000 0.894 34 L HN -0.440 7.614 8.230 -0.293 0.000 0.432 35 K N -1.122 119.207 120.400 -0.119 0.000 2.127 35 K HA -0.324 4.191 4.320 -0.002 -0.196 0.208 35 K C 2.353 178.943 176.600 -0.016 0.000 1.047 35 K CA 2.154 58.424 56.287 -0.028 0.000 0.927 35 K CB -0.813 31.693 32.500 0.009 0.000 0.716 35 K HN 0.142 8.263 8.250 -0.120 0.057 0.450 36 S N -3.606 112.101 115.700 0.012 0.000 2.478 36 S HA -0.115 4.370 4.470 0.025 0.000 0.222 36 S C 1.083 175.715 174.600 0.053 0.000 1.008 36 S CA 1.385 59.613 58.200 0.046 0.000 0.928 36 S CB 0.389 63.643 63.200 0.090 0.000 0.781 36 S HN -0.026 8.186 8.310 0.011 0.104 0.518 37 A N -1.227 121.633 122.820 0.067 0.000 2.239 37 A HA -0.098 4.273 4.320 0.084 0.000 0.209 37 A C -0.260 177.326 177.584 0.003 0.000 1.171 37 A CA 0.828 52.907 52.037 0.069 0.000 0.768 37 A CB 0.131 19.202 19.000 0.120 0.000 0.790 37 A HN -0.170 7.757 8.150 0.043 0.248 0.478 38 G N -4.594 104.181 108.800 -0.040 0.000 2.183 38 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.168 38 G HA3 -0.242 3.725 3.960 0.012 0.000 0.168 38 G C -1.077 173.739 174.900 -0.139 0.000 1.008 38 G CA -0.447 44.632 45.100 -0.035 0.000 0.677 38 G HN -0.579 7.608 8.290 -0.043 0.077 0.498 39 A N -0.487 122.155 122.820 -0.296 0.000 2.316 39 A HA 0.259 4.306 4.320 -0.453 0.000 0.284 39 A C -0.494 177.119 177.584 0.048 0.000 1.115 39 A CA -0.856 50.977 52.037 -0.339 0.000 0.812 39 A CB 1.302 19.850 19.000 -0.753 0.000 1.064 39 A HN 0.060 7.976 8.150 -0.243 0.088 0.489 40 Q N 2.399 122.306 119.800 0.178 0.000 2.627 40 Q HA -0.005 4.380 4.340 0.074 0.000 0.201 40 Q C -0.030 176.005 176.000 0.058 0.000 0.912 40 Q CA 0.632 56.492 55.803 0.095 0.000 0.877 40 Q CB 0.961 29.726 28.738 0.044 0.000 1.125 40 Q HN 0.372 8.799 8.270 0.262 0.000 0.637 41 K N -0.824 119.511 120.400 -0.108 0.000 2.256 41 K HA -0.170 4.045 4.320 -0.174 0.000 0.255 41 K C -0.440 175.940 176.600 -0.367 0.000 1.012 41 K CA 0.660 56.761 56.287 -0.311 0.000 0.841 41 K CB -0.120 32.084 32.500 -0.493 0.000 1.025 41 K HN -0.100 8.100 8.250 -0.084 0.000 0.527 42 E N -2.469 117.541 120.200 -0.317 0.000 2.216 42 E HA -0.058 4.315 4.350 0.038 0.000 0.192 42 E C -0.752 175.745 176.600 -0.173 0.000 0.973 42 E CA 1.072 57.395 56.400 -0.128 0.000 0.851 42 E CB 0.800 30.463 29.700 -0.062 0.000 0.804 42 E HN 0.314 8.501 8.360 -0.287 0.000 0.477 43 T N -0.193 114.105 114.554 -0.426 0.000 2.829 43 T HA 0.129 4.491 4.350 0.020 0.000 0.280 43 T C -1.073 173.310 174.700 -0.527 0.000 0.999 43 T CA -0.589 61.359 62.100 -0.254 0.000 0.983 43 T CB 0.993 69.789 68.868 -0.119 0.000 0.968 43 T HN -0.639 7.317 8.240 -0.475 0.000 0.446 44 F N 2.822 122.799 119.950 0.045 0.000 2.576 44 F HA 0.324 4.902 4.527 0.084 0.000 0.313 44 F C -0.208 175.626 175.800 0.056 0.000 1.078 44 F CA -1.560 56.488 58.000 0.080 0.000 0.921 44 F CB 4.190 43.281 39.000 0.151 0.000 1.232 44 F HN 0.009 8.529 8.300 0.366 0.000 0.459 45 T N -1.334 113.357 114.554 0.229 0.000 2.899 45 T HA 0.094 4.509 4.350 0.108 0.000 0.295 45 T C 1.031 175.807 174.700 0.126 0.000 1.033 45 T CA -0.874 61.307 62.100 0.136 0.000 1.084 45 T CB 1.511 70.436 68.868 0.095 0.000 0.979 45 T HN 0.169 8.554 8.240 0.243 0.000 0.532 46 M N 3.602 123.254 119.600 0.086 0.000 2.192 46 M HA -0.480 4.008 4.480 0.013 0.000 0.256 46 M C 1.607 177.952 176.300 0.075 0.000 1.076 46 M CA 4.882 60.220 55.300 0.063 0.000 1.075 46 M CB -0.309 32.357 32.600 0.110 0.000 1.368 46 M HN 1.013 9.351 8.290 0.081 0.000 0.406 47 K N -2.162 118.282 120.400 0.074 0.000 2.007 47 K HA -0.248 4.103 4.320 0.051 0.000 0.206 47 K C 2.242 178.855 176.600 0.021 0.000 1.047 47 K CA 2.890 59.203 56.287 0.043 0.000 0.937 47 K CB -0.702 31.807 32.500 0.016 0.000 0.718 47 K HN 0.039 8.299 8.250 0.079 0.037 0.438 48 E N -0.205 120.023 120.200 0.046 0.000 2.072 48 E HA -0.318 3.959 4.350 -0.121 0.000 0.191 48 E C 2.290 178.824 176.600 -0.110 0.000 0.985 48 E CA 2.963 59.364 56.400 0.001 0.000 0.801 48 E CB 0.053 29.937 29.700 0.306 0.000 0.750 48 E HN -0.731 7.681 8.360 0.087 0.000 0.452 49 V N 0.028 119.984 119.914 0.070 0.000 2.220 49 V HA -0.468 3.629 4.120 -0.039 0.000 0.246 49 V C 1.962 178.029 176.094 -0.044 0.000 1.049 49 V CA 4.843 67.147 62.300 0.007 0.000 1.003 49 V CB -0.469 31.374 31.823 0.033 0.000 0.634 49 V HN 0.752 8.911 8.190 0.138 0.114 0.444 50 L N -2.330 118.886 121.223 -0.011 0.000 2.353 50 L HA -0.371 3.971 4.340 0.003 0.000 0.220 50 L C 2.102 178.985 176.870 0.021 0.000 1.133 50 L CA 2.395 57.240 54.840 0.009 0.000 0.798 50 L CB -0.443 41.639 42.059 0.037 0.000 0.922 50 L HN -0.570 7.665 8.230 0.008 0.000 0.445 51 Y N 0.284 120.470 120.300 -0.190 0.000 2.153 51 Y HA -0.390 4.086 4.550 -0.124 0.000 0.289 51 Y C 1.820 177.603 175.900 -0.196 0.000 1.119 51 Y CA 3.463 61.422 58.100 -0.234 0.000 1.116 51 Y CB -0.015 38.225 38.460 -0.367 0.000 1.004 51 Y HN -0.627 7.461 8.280 -0.011 0.185 0.501 52 H N -2.421 116.555 119.070 -0.156 0.000 2.457 52 H HA -0.241 4.074 4.556 -0.401 0.000 0.294 52 H C 2.508 177.756 175.328 -0.133 0.000 1.064 52 H CA 2.793 58.693 56.048 -0.246 0.000 1.330 52 H CB 0.134 29.769 29.762 -0.211 0.000 1.395 52 H HN 0.009 7.833 8.280 -0.761 0.000 0.541 53 L N -0.317 120.906 121.223 -0.001 0.000 2.046 53 L HA -0.279 4.089 4.340 0.047 0.000 0.208 53 L C 1.535 178.480 176.870 0.125 0.000 1.077 53 L CA 2.867 57.739 54.840 0.052 0.000 0.747 53 L CB -0.871 41.209 42.059 0.034 0.000 0.896 53 L HN -0.100 8.079 8.230 -0.042 0.026 0.432 54 G N -4.395 104.432 108.800 0.046 0.000 2.422 54 G HA2 -0.357 3.677 3.960 0.124 0.000 0.218 54 G HA3 -0.357 3.615 3.960 0.021 0.000 0.218 54 G C 1.273 176.197 174.900 0.040 0.000 1.146 54 G CA 1.852 46.987 45.100 0.059 0.000 0.769 54 G HN -0.628 7.655 8.290 -0.012 0.000 0.547 55 Q N 1.013 120.787 119.800 -0.043 0.000 2.297 55 Q HA -0.285 4.033 4.340 -0.037 0.000 0.204 55 Q C 2.156 178.179 176.000 0.038 0.000 0.962 55 Q CA 2.266 58.042 55.803 -0.044 0.000 0.879 55 Q CB -0.076 28.574 28.738 -0.146 0.000 0.947 55 Q HN -0.589 7.510 8.270 -0.116 0.102 0.462 56 Y N 1.681 121.966 120.300 -0.025 0.000 2.242 56 Y HA -0.328 4.208 4.550 -0.023 0.000 0.291 56 Y C 1.306 177.218 175.900 0.020 0.000 1.137 56 Y CA 3.795 61.889 58.100 -0.010 0.000 1.181 56 Y CB -0.110 38.341 38.460 -0.014 0.000 0.989 56 Y HN -0.235 7.996 8.280 0.193 0.165 0.527 57 I N -0.477 120.149 120.570 0.093 0.000 2.193 57 I HA -0.638 3.505 4.170 -0.044 0.000 0.240 57 I C 1.605 177.742 176.117 0.034 0.000 1.084 57 I CA 3.747 65.080 61.300 0.055 0.000 1.365 57 I CB -0.084 38.037 38.000 0.201 0.000 1.064 57 I HN -0.671 7.651 8.210 0.210 0.015 0.410 58 M N -1.705 117.969 119.600 0.123 0.000 2.267 58 M HA -0.294 4.493 4.480 0.512 0.000 0.263 58 M C 0.955 177.303 176.300 0.080 0.000 1.063 58 M CA 2.926 58.353 55.300 0.212 0.000 1.090 58 M CB -0.754 31.916 32.600 0.116 0.000 1.392 58 M HN -0.609 7.746 8.290 0.108 0.000 0.422 59 A N 0.193 122.986 122.820 -0.044 0.000 1.843 59 A HA -0.184 4.106 4.320 -0.049 0.000 0.213 59 A C 1.581 179.052 177.584 -0.188 0.000 1.202 59 A CA 1.837 53.814 52.037 -0.100 0.000 0.607 59 A CB -0.218 18.716 19.000 -0.110 0.000 0.847 59 A HN -0.280 7.724 8.150 -0.054 0.113 0.445 60 K N -3.352 116.838 120.400 -0.351 0.000 2.209 60 K HA -0.158 3.972 4.320 -0.316 0.000 0.204 60 K C -0.229 176.187 176.600 -0.308 0.000 1.048 60 K CA 0.093 56.143 56.287 -0.394 0.000 0.940 60 K CB 0.247 32.342 32.500 -0.675 0.000 0.729 60 K HN -0.100 7.763 8.250 -0.454 0.115 0.451 61 Q N -2.913 116.697 119.800 -0.317 0.000 2.440 61 Q HA -0.289 3.635 4.340 -0.734 -0.024 0.325 61 Q C -0.358 175.313 176.000 -0.547 0.000 1.454 61 Q CA 0.947 56.438 55.803 -0.521 0.000 0.828 61 Q CB -2.294 26.202 28.738 -0.404 0.000 1.104 61 Q HN 0.127 8.110 8.270 -0.254 0.135 0.358 62 L N -2.984 117.966 121.223 -0.454 0.000 2.766 62 L HA 0.275 4.418 4.340 -0.329 0.000 0.242 62 L C -0.547 176.162 176.870 -0.267 0.000 1.136 62 L CA -1.073 53.585 54.840 -0.304 0.000 0.933 62 L CB 1.118 43.107 42.059 -0.116 0.000 1.241 62 L HN -0.641 7.373 8.230 -0.360 0.000 0.522 63 Y N -3.957 116.287 120.300 -0.095 0.000 2.314 63 Y HA 0.137 4.774 4.550 -0.092 -0.143 0.334 63 Y C -0.327 175.542 175.900 -0.053 0.000 1.266 63 Y CA -2.968 55.086 58.100 -0.076 0.000 1.391 63 Y CB 0.719 39.149 38.460 -0.051 0.000 1.306 63 Y HN -0.897 6.842 8.280 -0.814 0.053 0.558 64 D N 0.921 121.472 120.400 0.253 0.000 2.302 64 D HA 0.068 4.846 4.640 0.230 0.000 0.248 64 D C 0.845 177.288 176.300 0.238 0.000 1.094 64 D CA -1.552 52.599 54.000 0.253 0.000 0.897 64 D CB 2.550 43.490 40.800 0.235 0.000 1.200 64 D HN 0.021 8.515 8.370 0.206 0.000 0.429 65 E N 3.855 124.165 120.200 0.184 0.000 2.051 65 E HA -0.275 4.195 4.350 0.200 0.000 0.192 65 E C 1.190 177.843 176.600 0.087 0.000 0.991 65 E CA 2.864 59.352 56.400 0.146 0.000 0.799 65 E CB 0.148 29.908 29.700 0.099 0.000 0.748 65 E HN 0.437 8.893 8.360 0.159 0.000 0.449 66 K N -2.719 117.720 120.400 0.065 0.000 2.009 66 K HA -0.241 4.100 4.320 0.035 0.000 0.210 66 K C 0.154 176.775 176.600 0.036 0.000 1.049 66 K CA 1.719 58.028 56.287 0.037 0.000 0.929 66 K CB 0.481 32.991 32.500 0.017 0.000 0.714 66 K HN -0.616 7.857 8.250 0.075 -0.179 0.440 67 Q N -3.550 116.261 119.800 0.018 0.000 2.325 67 Q HA 0.194 4.585 4.340 0.084 0.000 0.270 67 Q C -0.328 175.662 176.000 -0.016 0.000 1.020 67 Q CA -1.152 54.656 55.803 0.008 0.000 0.785 67 Q CB 0.358 29.020 28.738 -0.127 0.000 1.259 67 Q HN -0.373 8.066 8.270 0.014 -0.161 0.452 68 Q N 3.498 123.317 119.800 0.031 0.000 2.378 68 Q HA -0.164 4.257 4.340 -0.044 -0.107 0.205 68 Q C 0.781 176.787 176.000 0.009 0.000 0.954 68 Q CA 1.850 57.635 55.803 -0.031 0.000 0.901 68 Q CB 0.336 29.012 28.738 -0.103 0.000 0.981 68 Q HN 0.649 8.969 8.270 0.082 0.000 0.483 69 H N -5.139 113.920 119.070 -0.019 0.000 2.533 69 H HA 0.168 4.721 4.556 -0.005 0.000 0.271 69 H C -1.496 173.815 175.328 -0.030 0.000 1.000 69 H CA -0.721 55.318 56.048 -0.015 0.000 1.149 69 H CB -0.050 29.702 29.762 -0.016 0.000 1.375 69 H HN -0.060 8.296 8.280 0.197 0.042 0.582 70 I N 0.288 120.627 120.570 -0.386 0.000 2.465 70 I HA 0.175 4.138 4.170 -0.345 0.000 0.291 70 I C -2.218 173.799 176.117 -0.166 0.000 1.014 70 I CA -2.336 58.759 61.300 -0.341 0.000 1.093 70 I CB 2.256 40.020 38.000 -0.393 0.000 1.267 70 I HN -0.742 7.211 8.210 -0.277 0.091 0.431 71 V N 6.257 125.981 119.914 -0.316 0.000 2.357 71 V HA 0.382 4.583 4.120 -0.095 -0.138 0.281 71 V C -1.415 174.563 176.094 -0.193 0.000 1.015 71 V CA -1.349 60.767 62.300 -0.307 0.000 0.827 71 V CB 0.545 32.012 31.823 -0.594 0.000 1.018 71 V HN 0.171 8.076 8.190 -0.474 0.000 0.432 72 H N 5.048 124.032 119.070 -0.144 0.000 2.866 72 H HA 0.680 5.422 4.556 0.008 -0.181 0.287 72 H C -1.441 173.882 175.328 -0.010 0.000 1.106 72 H CA -2.136 53.886 56.048 -0.043 0.000 1.396 72 H CB -0.151 29.586 29.762 -0.042 0.000 1.469 72 H HN -0.103 8.211 8.280 0.056 0.000 0.500 73 C N 6.491 125.771 119.300 -0.033 0.000 2.455 73 C HA 0.160 4.515 4.460 -0.174 0.000 0.321 73 C C 0.263 175.263 174.990 0.017 0.000 1.102 73 C CA -0.833 58.140 59.018 -0.075 0.000 1.413 73 C CB 1.951 29.649 27.740 -0.071 0.000 1.952 73 C HN -0.158 8.133 8.230 0.100 0.000 0.428 74 S N 5.117 120.823 115.700 0.010 0.000 2.356 74 S HA -0.234 4.272 4.470 0.059 0.000 0.223 74 S C -0.582 174.029 174.600 0.017 0.000 1.032 74 S CA 3.092 61.311 58.200 0.032 0.000 1.005 74 S CB 0.273 63.490 63.200 0.028 0.000 0.867 74 S HN 0.322 8.621 8.310 -0.018 0.000 0.449 75 N N 1.619 120.316 118.700 -0.005 0.000 2.645 75 N HA 0.107 4.846 4.740 -0.001 0.000 0.233 75 N C -2.095 173.408 175.510 -0.011 0.000 1.058 75 N CA -0.331 52.714 53.050 -0.009 0.000 0.942 75 N CB 0.141 38.617 38.487 -0.018 0.000 1.210 75 N HN -0.212 8.155 8.380 -0.020 0.000 0.512 76 D N 2.339 122.743 120.400 0.006 0.000 2.769 76 D HA 0.327 4.975 4.640 0.013 0.000 0.219 76 D C -1.854 174.461 176.300 0.024 0.000 1.245 76 D CA -1.520 52.494 54.000 0.022 0.000 0.801 76 D CB 3.307 44.132 40.800 0.042 0.000 1.598 76 D HN -0.764 7.612 8.370 0.010 0.000 0.485 77 P HA -0.066 4.582 4.420 -0.042 -0.254 0.221 77 P C 0.062 177.293 177.300 -0.115 0.000 1.145 77 P CA 1.415 64.504 63.100 -0.018 0.000 0.795 77 P CB 0.368 32.082 31.700 0.024 0.000 0.775 78 L N -2.359 118.831 121.223 -0.055 0.000 2.068 78 L HA -0.129 3.893 4.340 -0.529 0.000 0.204 78 L C 1.372 178.082 176.870 -0.267 0.000 1.076 78 L CA 3.075 57.769 54.840 -0.244 0.000 0.753 78 L CB -0.496 41.608 42.059 0.075 0.000 0.910 78 L HN 0.134 8.693 8.230 0.088 -0.276 0.439 79 G N -2.747 106.048 108.800 -0.009 0.000 2.442 79 G HA2 -0.439 3.659 3.960 0.152 0.000 0.219 79 G HA3 -0.439 3.586 3.960 0.097 -0.007 0.219 79 G C 1.184 176.076 174.900 -0.014 0.000 1.141 79 G CA 2.267 47.403 45.100 0.060 0.000 0.763 79 G HN -0.235 8.083 8.290 0.048 0.000 0.554 80 E N 0.555 120.720 120.200 -0.057 0.000 2.208 80 E HA -0.263 4.072 4.350 -0.025 0.000 0.193 80 E C 1.275 177.809 176.600 -0.109 0.000 0.988 80 E CA 1.924 58.288 56.400 -0.060 0.000 0.828 80 E CB -0.310 29.359 29.700 -0.053 0.000 0.763 80 E HN -0.379 7.938 8.360 -0.056 0.009 0.478 81 L N -0.629 120.454 121.223 -0.234 0.000 1.993 81 L HA -0.268 3.949 4.340 -0.206 0.000 0.206 81 L C 1.156 177.900 176.870 -0.211 0.000 1.074 81 L CA 2.553 57.202 54.840 -0.319 0.000 0.746 81 L CB 0.196 41.891 42.059 -0.606 0.000 0.896 81 L HN -0.818 7.106 8.230 -0.277 0.140 0.435 82 F N -5.896 113.991 119.950 -0.106 0.000 2.293 82 F HA -0.175 4.274 4.527 -0.129 0.000 0.300 82 F C 1.349 177.098 175.800 -0.085 0.000 1.086 82 F CA 0.515 58.434 58.000 -0.135 0.000 1.375 82 F CB 0.191 39.038 39.000 -0.255 0.000 1.045 82 F HN -0.198 7.693 8.300 -0.682 0.000 0.516 83 G N -1.413 107.441 108.800 0.090 0.000 2.142 83 G HA2 -0.236 3.752 3.960 0.035 0.000 0.225 83 G HA3 -0.236 3.756 3.960 0.054 0.000 0.225 83 G C -0.766 174.182 174.900 0.080 0.000 1.015 83 G CA 0.162 45.299 45.100 0.061 0.000 0.716 83 G HN -0.271 7.918 8.290 0.037 0.124 0.508 84 V N -6.373 113.611 119.914 0.117 0.000 3.160 84 V HA 0.611 4.796 4.120 0.108 0.000 0.310 84 V C -1.541 174.659 176.094 0.176 0.000 1.181 84 V CA -3.141 59.243 62.300 0.140 0.000 1.047 84 V CB 2.937 34.855 31.823 0.159 0.000 1.068 84 V HN -0.448 7.823 8.190 0.135 0.000 0.441 85 Q N -1.463 118.445 119.800 0.180 0.000 2.402 85 Q HA 0.106 4.545 4.340 0.166 0.000 0.231 85 Q C -0.387 175.759 176.000 0.244 0.000 0.888 85 Q CA 0.695 56.605 55.803 0.179 0.000 0.938 85 Q CB 1.792 30.603 28.738 0.122 0.000 1.086 85 Q HN 0.354 8.722 8.270 0.162 0.000 0.543 86 E N -2.296 118.065 120.200 0.268 0.000 2.331 86 E HA 0.480 5.168 4.350 0.247 -0.190 0.275 86 E C -1.497 175.298 176.600 0.326 0.000 0.895 86 E CA -1.540 55.010 56.400 0.251 0.000 0.753 86 E CB 3.388 33.175 29.700 0.144 0.000 1.216 86 E HN -0.618 7.884 8.360 0.237 0.000 0.434 87 F N -1.381 118.621 119.950 0.087 0.000 2.639 87 F HA 0.305 4.854 4.527 0.037 0.000 0.320 87 F C -2.322 173.508 175.800 0.050 0.000 1.128 87 F CA -1.200 56.833 58.000 0.054 0.000 1.037 87 F CB 1.832 40.857 39.000 0.042 0.000 1.288 87 F HN 0.104 8.311 8.300 -0.154 0.000 0.463 88 S N 2.873 118.606 115.700 0.055 0.000 2.565 88 S HA 0.266 4.762 4.470 -0.136 -0.107 0.274 88 S C 1.338 176.013 174.600 0.125 0.000 1.309 88 S CA -0.349 57.854 58.200 0.005 0.000 1.043 88 S CB 0.915 64.159 63.200 0.074 0.000 0.939 88 S HN 0.110 8.504 8.310 0.140 0.000 0.504 89 V N -1.555 118.424 119.914 0.107 0.000 3.620 89 V HA 0.059 4.359 4.120 0.300 0.000 0.286 89 V C -0.061 176.145 176.094 0.187 0.000 1.288 89 V CA -0.807 61.622 62.300 0.216 0.000 1.178 89 V CB -0.943 31.004 31.823 0.206 0.000 0.986 89 V HN 0.268 8.489 8.190 0.051 0.000 0.431 90 K N -0.601 119.861 120.400 0.102 0.000 2.116 90 K HA -0.203 4.028 4.320 -0.149 0.000 0.203 90 K C 0.263 176.793 176.600 -0.117 0.000 1.052 90 K CA 1.994 58.252 56.287 -0.048 0.000 0.952 90 K CB 0.076 32.574 32.500 -0.003 0.000 0.729 90 K HN 0.058 8.296 8.250 0.138 0.095 0.446 91 E N 0.769 120.981 120.200 0.021 0.000 1.972 91 E HA 0.084 4.426 4.350 -0.013 0.000 0.292 91 E C 0.141 176.817 176.600 0.128 0.000 1.193 91 E CA -1.104 55.318 56.400 0.037 0.000 1.228 91 E CB -1.854 27.880 29.700 0.056 0.000 1.167 91 E HN -0.114 8.293 8.360 0.079 0.000 0.479 92 H N 2.044 121.145 119.070 0.052 0.000 2.460 92 H HA -0.487 4.117 4.556 0.081 0.000 0.297 92 H C 1.573 176.936 175.328 0.057 0.000 1.103 92 H CA 3.088 59.172 56.048 0.060 0.000 1.292 92 H CB 0.306 30.094 29.762 0.043 0.000 1.376 92 H HN -0.382 7.814 8.280 -0.068 0.044 0.531 93 R N -2.589 117.999 120.500 0.148 0.000 2.115 93 R HA -0.246 4.135 4.340 0.068 0.000 0.230 93 R C 1.974 178.327 176.300 0.088 0.000 1.111 93 R CA 2.441 58.592 56.100 0.084 0.000 0.976 93 R CB -0.675 29.647 30.300 0.036 0.000 0.870 93 R HN 0.365 8.671 8.270 0.120 0.036 0.445 94 R N -0.109 120.430 120.500 0.066 0.000 2.057 94 R HA -0.205 4.140 4.340 0.007 0.000 0.229 94 R C 2.383 178.654 176.300 -0.049 0.000 1.136 94 R CA 2.985 59.092 56.100 0.012 0.000 0.952 94 R CB 0.100 30.404 30.300 0.007 0.000 0.848 94 R HN -0.354 7.835 8.270 0.077 0.127 0.430 95 I N -0.565 119.982 120.570 -0.039 0.000 2.118 95 I HA -0.588 3.318 4.170 -0.439 0.000 0.241 95 I C 1.479 177.537 176.117 -0.098 0.000 1.070 95 I CA 4.235 65.436 61.300 -0.166 0.000 1.327 95 I CB -0.288 37.698 38.000 -0.024 0.000 1.034 95 I HN -0.577 7.662 8.210 0.048 0.000 0.405 96 Y N -0.462 119.795 120.300 -0.072 0.000 2.193 96 Y HA -0.551 3.975 4.550 -0.038 0.000 0.285 96 Y C 1.253 177.125 175.900 -0.046 0.000 1.166 96 Y CA 4.198 62.272 58.100 -0.043 0.000 1.181 96 Y CB -0.239 38.212 38.460 -0.014 0.000 0.976 96 Y HN -0.422 7.978 8.280 0.199 0.000 0.520 97 A N -1.907 120.984 122.820 0.118 0.000 1.930 97 A HA -0.249 4.129 4.320 0.096 0.000 0.215 97 A C 1.840 179.394 177.584 -0.049 0.000 1.176 97 A CA 2.495 54.564 52.037 0.053 0.000 0.632 97 A CB -0.560 18.474 19.000 0.057 0.000 0.819 97 A HN -0.771 7.334 8.150 0.125 0.120 0.445 98 M N -0.846 118.669 119.600 -0.142 0.000 2.126 98 M HA -0.451 3.960 4.480 -0.116 0.000 0.259 98 M C 2.429 178.701 176.300 -0.046 0.000 1.073 98 M CA 4.545 59.722 55.300 -0.206 0.000 1.103 98 M CB 0.035 32.233 32.600 -0.671 0.000 1.284 98 M HN 0.000 7.992 8.290 -0.162 0.201 0.420 99 I N -5.265 115.274 120.570 -0.051 0.000 2.248 99 I HA -0.478 3.876 4.170 0.306 0.000 0.248 99 I C 2.174 178.276 176.117 -0.026 0.000 1.107 99 I CA 3.079 64.436 61.300 0.095 0.000 1.373 99 I CB -0.991 37.028 38.000 0.032 0.000 1.055 99 I HN -0.126 7.952 8.210 -0.219 0.000 0.418 100 S N 0.912 116.544 115.700 -0.112 0.000 2.359 100 S HA -0.402 3.984 4.470 -0.139 0.000 0.224 100 S C 1.822 176.400 174.600 -0.037 0.000 1.035 100 S CA 3.540 61.674 58.200 -0.110 0.000 1.018 100 S CB 0.000 63.132 63.200 -0.114 0.000 0.876 100 S HN -0.582 7.621 8.310 -0.151 0.017 0.448 101 R N -2.819 117.674 120.500 -0.013 0.000 2.159 101 R HA -0.219 4.122 4.340 0.002 0.000 0.237 101 R C 1.091 177.395 176.300 0.007 0.000 1.131 101 R CA 2.356 58.459 56.100 0.004 0.000 0.982 101 R CB -0.097 30.211 30.300 0.013 0.000 0.868 101 R HN -0.574 7.686 8.270 -0.017 0.000 0.453 102 N N -0.173 118.534 118.700 0.013 0.000 2.575 102 N HA 0.075 4.813 4.740 -0.005 0.000 0.275 102 N C -2.152 173.350 175.510 -0.012 0.000 1.202 102 N CA 0.203 53.253 53.050 -0.000 0.000 0.945 102 N CB 0.623 39.110 38.487 -0.001 0.000 1.247 102 N HN -0.533 7.702 8.380 0.022 0.158 0.510 103 L N -1.504 119.713 121.223 -0.010 0.000 2.372 103 L HA 0.536 5.032 4.340 -0.005 -0.159 0.273 103 L C 0.281 177.149 176.870 -0.002 0.000 0.989 103 L CA -0.880 53.956 54.840 -0.008 0.000 0.841 103 L CB 0.898 42.948 42.059 -0.015 0.000 1.225 103 L HN -0.727 7.406 8.230 -0.008 0.093 0.414 104 V N 0.775 120.690 119.914 0.000 0.000 2.261 104 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 104 V C 0.422 176.518 176.094 0.004 0.000 1.047 104 V CA 2.153 64.454 62.300 0.001 0.000 1.015 104 V CB 0.442 32.266 31.823 0.001 0.000 0.642 104 V HN -0.112 8.079 8.190 0.001 0.000 0.446 105 S N 1.419 117.124 115.700 0.008 0.000 2.474 105 S HA 0.073 4.547 4.470 0.007 0.000 0.320 105 S C -1.820 172.787 174.600 0.012 0.000 1.067 105 S CA -0.754 57.452 58.200 0.009 0.000 1.127 105 S CB -0.005 63.200 63.200 0.008 0.000 0.971 105 S HN -0.518 7.798 8.310 0.010 0.000 0.472 106 A N 6.375 129.202 122.820 0.011 0.000 2.316 106 A HA 0.307 4.636 4.320 0.014 0.000 0.324 106 A C -1.329 176.267 177.584 0.019 0.000 1.375 106 A CA -1.120 50.925 52.037 0.013 0.000 0.882 106 A CB 1.369 20.375 19.000 0.009 0.000 1.152 106 A HN 0.351 8.507 8.150 0.009 0.000 0.512 107 N N 6.626 125.340 118.700 0.023 0.000 2.439 107 N HA 0.075 4.828 4.740 0.022 0.000 0.243 107 N C -1.117 174.413 175.510 0.034 0.000 1.088 107 N CA 0.352 53.417 53.050 0.025 0.000 0.940 107 N CB 0.450 38.950 38.487 0.023 0.000 1.180 107 N HN -0.203 8.191 8.380 0.024 0.000 0.505 108 V N 2.405 122.340 119.914 0.035 0.000 3.001 108 V HA 0.181 4.332 4.120 0.051 0.000 0.314 108 V C -1.032 175.084 176.094 0.035 0.000 1.099 108 V CA -2.136 60.190 62.300 0.044 0.000 0.989 108 V CB 3.793 35.648 31.823 0.055 0.000 1.040 108 V HN -0.157 8.050 8.190 0.029 0.000 0.434 109 K N 3.223 123.645 120.400 0.037 0.000 2.383 109 K HA 0.055 4.391 4.320 0.026 0.000 0.286 109 K C -0.681 175.934 176.600 0.025 0.000 1.051 109 K CA 0.616 56.921 56.287 0.029 0.000 0.974 109 K CB 0.159 32.675 32.500 0.028 0.000 0.968 109 K HN 0.158 8.434 8.250 0.043 0.000 0.475 110 E N 2.097 122.309 120.200 0.021 0.000 2.361 110 E HA 0.133 4.494 4.350 0.018 0.000 0.270 110 E C -0.695 175.914 176.600 0.015 0.000 0.911 110 E CA -0.666 55.745 56.400 0.018 0.000 0.818 110 E CB 0.423 30.133 29.700 0.016 0.000 1.332 110 E HN 0.074 8.446 8.360 0.020 0.000 0.402 111 S N 4.141 119.850 115.700 0.014 0.000 2.565 111 S HA 0.029 4.508 4.470 0.015 0.000 0.276 111 S C 0.412 175.019 174.600 0.012 0.000 1.326 111 S CA 0.050 58.259 58.200 0.014 0.000 1.045 111 S CB 0.747 63.956 63.200 0.015 0.000 0.918 111 S HN 0.078 8.396 8.310 0.015 0.000 0.505 112 S N 3.658 119.366 115.700 0.013 0.000 2.448 112 S HA 0.054 4.526 4.470 0.004 0.000 0.279 112 S C -0.345 174.260 174.600 0.010 0.000 1.195 112 S CA 0.059 58.265 58.200 0.009 0.000 1.051 112 S CB 0.547 63.755 63.200 0.012 0.000 0.948 112 S HN 0.095 8.414 8.310 0.015 0.000 0.493 113 E N 5.361 125.561 120.200 0.000 0.000 2.151 113 E HA 0.166 4.523 4.350 0.011 0.000 0.275 113 E C -0.979 175.608 176.600 -0.022 0.000 0.936 113 E CA -0.840 55.559 56.400 -0.001 0.000 0.777 113 E CB 0.876 30.574 29.700 -0.003 0.000 1.108 113 E HN 0.205 8.562 8.360 -0.004 0.000 0.401 114 D N 2.674 123.065 120.400 -0.015 0.000 2.256 114 D HA 0.269 4.832 4.640 -0.128 0.000 0.246 114 D C -0.580 175.669 176.300 -0.084 0.000 1.042 114 D CA -0.229 53.724 54.000 -0.079 0.000 0.841 114 D CB 2.001 42.780 40.800 -0.035 0.000 1.223 114 D HN 0.306 8.685 8.370 0.016 0.000 0.470 115 I N 0.746 121.201 120.570 -0.191 0.000 2.371 115 I HA 0.129 4.280 4.170 -0.032 0.000 0.282 115 I C -0.345 175.643 176.117 -0.214 0.000 1.031 115 I CA -0.216 61.008 61.300 -0.126 0.000 1.180 115 I CB 0.389 38.333 38.000 -0.093 0.000 1.336 115 I HN 0.362 8.412 8.210 -0.266 0.000 0.467 116 F N 6.225 126.177 119.950 0.003 0.000 2.837 116 F HA 0.164 4.692 4.527 0.002 0.000 0.298 116 F C 0.249 176.050 175.800 0.002 0.000 1.161 116 F CA -1.219 56.782 58.000 0.002 0.000 1.353 116 F CB 0.372 39.373 39.000 0.002 0.000 0.951 116 F HN 0.391 8.786 8.300 0.159 0.000 0.508 117 G N 0.318 109.195 108.800 0.128 0.000 2.246 117 G HA2 -0.352 3.640 3.960 0.054 0.000 0.273 117 G HA3 -0.352 3.663 3.960 0.091 0.000 0.273 117 G C -0.913 174.035 174.900 0.080 0.000 1.055 117 G CA 0.052 45.204 45.100 0.087 0.000 0.851 117 G HN -0.209 8.039 8.290 0.068 0.083 0.500 118 N N -1.060 117.689 118.700 0.083 0.000 2.408 118 N HA 0.054 4.829 4.740 0.058 0.000 0.257 118 N C -0.631 174.903 175.510 0.040 0.000 1.064 118 N CA 0.104 53.192 53.050 0.064 0.000 0.952 118 N CB -0.173 38.358 38.487 0.073 0.000 1.093 118 N HN -0.266 8.169 8.380 0.091 0.000 0.490 119 V N 0.000 119.933 119.914 0.031 0.000 2.409 119 V HA 0.000 4.133 4.120 0.021 0.000 0.244 119 V CA 0.000 62.313 62.300 0.022 0.000 1.235 119 V CB 0.000 31.834 31.823 0.019 0.000 1.184 119 V HN 0.000 8.209 8.190 0.031 0.000 0.556