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 1tit_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIEVEKPLYG VEVFVGETAH FEIELSEPDV HGQWKLKGQP LTASPDCEII DATA SEQUENCE EDGKKHILIL HNCQLGMTGE VSFQAANAKS AANLKVKEL 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 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 1 L C 0.000 176.874 176.870 0.006 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 2 I N -1.790 118.786 120.570 0.009 0.000 3.436 2 I HA 0.420 4.601 4.170 0.017 0.000 0.300 2 I C -1.837 174.291 176.117 0.018 0.000 1.131 2 I CA -1.682 59.629 61.300 0.018 0.000 1.001 2 I CB 1.878 39.897 38.000 0.031 0.000 1.305 2 I HN -0.092 8.121 8.210 0.005 0.000 0.494 3 E N -1.591 118.626 120.200 0.027 0.000 2.469 3 E HA 0.215 4.575 4.350 0.017 0.000 0.237 3 E C -2.003 174.624 176.600 0.046 0.000 0.840 3 E CA -1.250 55.167 56.400 0.027 0.000 0.894 3 E CB 3.254 32.967 29.700 0.023 0.000 1.681 3 E HN -0.039 8.341 8.360 0.033 0.000 0.401 4 V N 1.103 121.045 119.914 0.046 0.000 2.289 4 V HA 0.231 4.531 4.120 0.084 -0.129 0.272 4 V C 0.323 176.454 176.094 0.061 0.000 1.026 4 V CA -1.759 60.580 62.300 0.066 0.000 0.807 4 V CB -0.563 31.299 31.823 0.065 0.000 1.044 4 V HN 0.226 8.438 8.190 0.036 0.000 0.443 5 E N 5.596 125.831 120.200 0.058 0.000 2.160 5 E HA -0.267 4.108 4.350 0.043 0.000 0.195 5 E C 0.499 177.134 176.600 0.058 0.000 0.991 5 E CA 2.159 58.588 56.400 0.049 0.000 0.810 5 E CB 0.335 30.059 29.700 0.040 0.000 0.742 5 E HN -0.031 8.365 8.360 0.061 0.000 0.466 6 K N -1.048 119.393 120.400 0.068 0.000 2.579 6 K HA 0.502 4.879 4.320 0.095 0.000 0.250 6 K C -2.525 174.143 176.600 0.114 0.000 0.952 6 K CA -3.249 53.088 56.287 0.082 0.000 0.857 6 K CB 2.100 34.627 32.500 0.045 0.000 1.123 6 K HN -0.795 7.480 8.250 0.070 0.017 0.433 7 P HA -0.010 4.485 4.420 0.125 0.000 0.286 7 P C -1.015 176.450 177.300 0.274 0.000 1.293 7 P CA -0.765 62.440 63.100 0.175 0.000 0.770 7 P CB 0.670 32.464 31.700 0.157 0.000 1.206 8 L N -2.250 119.144 121.223 0.285 0.000 2.744 8 L HA 0.238 5.002 4.340 0.417 -0.173 0.218 8 L C 0.056 177.342 176.870 0.693 0.000 1.190 8 L CA -0.353 54.747 54.840 0.434 0.000 0.869 8 L CB 1.711 43.978 42.059 0.348 0.000 1.652 8 L HN -0.074 8.274 8.230 0.197 0.000 0.519 9 Y N -2.236 118.228 120.300 0.274 0.000 2.401 9 Y HA 0.152 4.782 4.550 0.134 0.000 0.330 9 Y C -0.193 175.844 175.900 0.229 0.000 1.071 9 Y CA -0.734 57.471 58.100 0.175 0.000 1.049 9 Y CB 3.595 42.107 38.460 0.087 0.000 1.239 9 Y HN 0.138 8.852 8.280 0.723 0.000 0.437 10 G N 3.218 112.137 108.800 0.198 0.000 2.313 10 G HA2 0.078 4.422 3.960 0.343 0.000 0.250 10 G HA3 0.078 4.044 3.960 0.127 0.070 0.250 10 G C -1.745 173.253 174.900 0.163 0.000 1.281 10 G CA 0.091 45.319 45.100 0.214 0.000 0.917 10 G HN 0.115 8.423 8.290 0.030 0.000 0.501 11 V N 4.241 124.256 119.914 0.167 0.000 2.962 11 V HA 0.337 4.480 4.120 0.039 0.000 0.313 11 V C -1.649 174.486 176.094 0.068 0.000 1.099 11 V CA -3.019 59.308 62.300 0.046 0.000 0.971 11 V CB 4.380 36.129 31.823 -0.124 0.000 1.028 11 V HN -0.045 8.321 8.190 0.293 0.000 0.430 12 E N 4.825 125.043 120.200 0.031 0.000 2.232 12 E HA 0.527 5.059 4.350 0.087 -0.130 0.265 12 E C -1.304 175.316 176.600 0.034 0.000 1.001 12 E CA -1.399 55.031 56.400 0.050 0.000 0.870 12 E CB 2.127 31.843 29.700 0.027 0.000 1.175 12 E HN 0.099 8.462 8.360 0.004 0.000 0.407 13 V N -1.149 118.820 119.914 0.092 0.000 3.077 13 V HA 0.206 4.354 4.120 0.046 0.000 0.299 13 V C -2.701 173.563 176.094 0.285 0.000 1.276 13 V CA -1.920 60.444 62.300 0.107 0.000 0.993 13 V CB 4.095 35.961 31.823 0.070 0.000 1.076 13 V HN -0.099 8.170 8.190 0.133 0.000 0.434 14 F N 8.103 128.049 119.950 -0.007 0.000 2.509 14 F HA 0.414 5.110 4.527 0.005 -0.166 0.344 14 F C -0.292 175.510 175.800 0.003 0.000 1.197 14 F CA -4.042 53.958 58.000 0.000 0.000 1.294 14 F CB -0.879 38.119 39.000 -0.003 0.000 1.643 14 F HN 0.144 8.922 8.300 0.265 -0.319 0.596 15 V N 4.457 124.428 119.914 0.095 0.000 4.870 15 V HA -0.473 3.962 4.120 0.046 -0.287 0.435 15 V C 0.995 177.118 176.094 0.049 0.000 0.743 15 V CA 1.375 63.696 62.300 0.035 0.000 1.662 15 V CB -1.238 30.563 31.823 -0.037 0.000 1.945 15 V HN -0.182 8.041 8.190 0.115 0.036 0.485 16 G N 3.804 112.640 108.800 0.060 0.000 2.436 16 G HA2 -0.329 3.669 3.960 0.062 0.000 0.204 16 G HA3 -0.329 3.666 3.960 0.057 0.000 0.204 16 G C 0.037 174.976 174.900 0.066 0.000 1.026 16 G CA -0.318 44.819 45.100 0.063 0.000 0.658 16 G HN 0.340 8.665 8.290 0.061 0.001 0.499 17 E N 2.414 122.650 120.200 0.060 0.000 4.471 17 E HA -0.169 4.187 4.350 0.010 0.000 0.553 17 E C -1.492 175.066 176.600 -0.071 0.000 1.497 17 E CA 1.346 57.750 56.400 0.008 0.000 3.644 17 E CB 0.920 30.629 29.700 0.014 0.000 1.401 17 E HN -0.601 7.749 8.360 0.091 0.064 0.458 18 T N -2.194 112.253 114.554 -0.179 0.000 3.143 18 T HA 0.486 4.843 4.350 -0.367 -0.227 0.312 18 T C -1.043 173.418 174.700 -0.398 0.000 0.986 18 T CA -1.265 60.609 62.100 -0.375 0.000 1.024 18 T CB 1.892 70.435 68.868 -0.541 0.000 1.030 18 T HN -0.010 8.135 8.240 -0.158 0.000 0.448 19 A N 5.205 127.848 122.820 -0.295 0.000 2.287 19 A HA 0.241 4.381 4.320 -0.301 0.000 0.273 19 A C -2.428 174.884 177.584 -0.453 0.000 1.091 19 A CA -0.836 51.022 52.037 -0.297 0.000 0.817 19 A CB 2.294 21.297 19.000 0.005 0.000 1.069 19 A HN 0.459 8.390 8.150 -0.210 0.092 0.492 20 H N -0.862 117.801 119.070 -0.678 0.000 2.759 20 H HA 0.458 4.964 4.556 -0.353 -0.162 0.354 20 H C -1.055 173.743 175.328 -0.882 0.000 1.074 20 H CA -1.550 54.161 56.048 -0.562 0.000 1.226 20 H CB 3.633 33.185 29.762 -0.349 0.000 1.648 20 H HN 0.152 7.975 8.280 -0.763 0.000 0.529 21 F N 3.471 123.480 119.950 0.098 0.000 2.579 21 F HA 0.315 4.983 4.527 0.235 0.000 0.325 21 F C -1.578 174.359 175.800 0.228 0.000 1.162 21 F CA -0.717 57.410 58.000 0.212 0.000 0.946 21 F CB 3.147 42.397 39.000 0.417 0.000 1.211 21 F HN -0.143 8.193 8.300 0.059 0.000 0.447 22 E N 3.381 123.764 120.200 0.304 0.000 2.235 22 E HA 0.792 5.423 4.350 0.220 -0.149 0.265 22 E C -1.830 174.890 176.600 0.200 0.000 0.940 22 E CA -1.604 54.911 56.400 0.192 0.000 0.819 22 E CB 4.018 33.707 29.700 -0.017 0.000 1.206 22 E HN 0.350 8.849 8.360 0.233 0.000 0.409 23 I N 0.383 121.036 120.570 0.138 0.000 2.724 23 I HA 0.362 4.801 4.170 0.084 -0.219 0.284 23 I C -2.818 173.359 176.117 0.101 0.000 1.388 23 I CA 0.026 61.377 61.300 0.084 0.000 1.081 23 I CB 3.610 41.592 38.000 -0.031 0.000 1.368 23 I HN -0.218 8.074 8.210 0.137 0.000 0.429 24 E N 7.448 127.698 120.200 0.082 0.000 2.231 24 E HA 0.264 4.661 4.350 0.078 0.000 0.277 24 E C -0.940 175.725 176.600 0.108 0.000 0.999 24 E CA -1.071 55.376 56.400 0.079 0.000 0.827 24 E CB 2.417 32.139 29.700 0.038 0.000 1.101 24 E HN -0.181 8.220 8.360 0.068 0.000 0.393 25 L N 3.691 124.988 121.223 0.124 0.000 2.836 25 L HA 0.445 5.015 4.340 0.122 -0.156 0.216 25 L C 0.661 177.575 176.870 0.073 0.000 1.861 25 L CA -0.404 54.511 54.840 0.125 0.000 2.145 25 L CB 1.183 43.356 42.059 0.190 0.000 2.671 25 L HN 0.348 8.644 8.230 0.109 0.000 0.594 26 S N -2.182 113.557 115.700 0.064 0.000 2.818 26 S HA -0.010 4.480 4.470 0.033 0.000 0.251 26 S C -0.789 173.830 174.600 0.031 0.000 1.083 26 S CA 0.430 58.653 58.200 0.039 0.000 0.871 26 S CB 0.379 63.599 63.200 0.034 0.000 0.831 26 S HN 0.118 8.474 8.310 0.077 0.000 0.470 27 E N 0.913 121.136 120.200 0.038 0.000 2.222 27 E HA 0.420 4.780 4.350 0.016 0.000 0.267 27 E C -2.361 174.257 176.600 0.030 0.000 0.884 27 E CA -2.862 53.554 56.400 0.026 0.000 0.764 27 E CB 2.235 31.948 29.700 0.021 0.000 1.169 27 E HN -0.215 8.177 8.360 0.053 0.000 0.413 28 P HA 0.096 4.581 4.420 0.001 -0.064 0.293 28 P C -0.831 176.469 177.300 -0.000 0.000 1.298 28 P CA -0.220 62.881 63.100 0.002 0.000 0.757 28 P CB 0.612 32.305 31.700 -0.012 0.000 1.262 29 D N -3.142 117.251 120.400 -0.012 0.000 4.161 29 D HA -0.343 4.273 4.640 -0.040 0.000 0.246 29 D C -1.290 174.968 176.300 -0.070 0.000 1.064 29 D CA 0.971 54.949 54.000 -0.038 0.000 1.187 29 D CB -0.004 40.775 40.800 -0.034 0.000 0.871 29 D HN 0.187 8.549 8.370 -0.014 0.000 0.413 30 V N 1.919 121.780 119.914 -0.089 0.000 3.312 30 V HA 0.085 3.929 4.120 -0.461 0.000 0.281 30 V C -1.971 174.095 176.094 -0.047 0.000 1.716 30 V CA -0.393 61.799 62.300 -0.181 0.000 1.040 30 V CB 2.511 34.367 31.823 0.055 0.000 1.214 30 V HN -0.163 8.003 8.190 -0.040 0.000 0.479 31 H N -2.573 116.601 119.070 0.173 0.000 3.139 31 H HA 0.442 5.381 4.556 0.323 -0.190 0.322 31 H C -1.292 174.092 175.328 0.094 0.000 1.345 31 H CA -1.326 54.838 56.048 0.195 0.000 1.637 31 H CB 0.509 30.355 29.762 0.140 0.000 1.959 31 H HN 0.087 8.474 8.280 0.178 0.000 0.586 32 G N 2.175 111.107 108.800 0.220 0.000 2.531 32 G HA2 0.109 3.967 3.960 -0.158 0.000 0.253 32 G HA3 0.109 3.847 3.960 -0.527 -0.095 0.253 32 G C -1.535 173.410 174.900 0.075 0.000 1.439 32 G CA -0.388 44.646 45.100 -0.110 0.000 1.056 32 G HN 0.107 8.539 8.290 0.236 0.000 0.555 33 Q N -0.670 119.085 119.800 -0.075 0.000 2.313 33 Q HA 0.232 4.862 4.340 0.484 0.000 0.260 33 Q C -1.262 174.891 176.000 0.256 0.000 0.972 33 Q CA -0.487 55.457 55.803 0.235 0.000 0.886 33 Q CB 3.141 31.912 28.738 0.055 0.000 1.373 33 Q HN -0.143 7.732 8.270 -0.658 0.000 0.416 34 W N 4.779 126.238 121.300 0.266 0.000 2.161 34 W HA 0.060 4.921 4.660 0.335 0.000 0.344 34 W C -0.458 176.097 176.519 0.061 0.000 1.262 34 W CA -0.428 57.046 57.345 0.215 0.000 1.270 34 W CB 0.993 30.534 29.460 0.135 0.000 1.126 34 W HN 0.327 9.174 8.180 1.113 0.000 0.598 35 K N -0.884 119.642 120.400 0.211 0.000 2.571 35 K HA 0.293 4.767 4.320 0.109 -0.089 0.252 35 K C -1.275 175.355 176.600 0.049 0.000 0.956 35 K CA -0.442 55.904 56.287 0.098 0.000 0.822 35 K CB 3.037 35.560 32.500 0.039 0.000 1.286 35 K HN -0.241 8.125 8.250 0.194 0.000 0.439 36 L N 4.740 125.986 121.223 0.038 0.000 2.209 36 L HA -0.288 4.047 4.340 -0.009 0.000 0.191 36 L C 1.135 178.007 176.870 0.002 0.000 1.082 36 L CA 0.634 55.481 54.840 0.011 0.000 0.870 36 L CB 0.367 42.438 42.059 0.022 0.000 1.200 36 L HN 0.264 8.524 8.230 0.051 0.000 0.574 37 K N -1.744 118.658 120.400 0.003 0.000 2.347 37 K HA -0.482 3.837 4.320 -0.001 0.000 0.205 37 K C 0.243 176.839 176.600 -0.006 0.000 1.033 37 K CA 2.302 58.590 56.287 0.000 0.000 0.934 37 K CB 0.013 32.516 32.500 0.006 0.000 0.756 37 K HN 0.465 8.720 8.250 0.008 0.000 0.495 38 G N -6.179 102.619 108.800 -0.003 0.000 3.442 38 G HA2 -0.060 3.868 3.960 -0.016 0.000 0.224 38 G HA3 -0.060 3.891 3.960 -0.014 0.000 0.224 38 G C -2.276 172.622 174.900 -0.003 0.000 0.988 38 G CA -0.515 44.580 45.100 -0.010 0.000 1.133 38 G HN -0.461 7.746 8.290 0.004 0.086 0.659 39 Q N 0.122 119.927 119.800 0.008 0.000 2.357 39 Q HA 0.405 4.748 4.340 0.005 0.000 0.266 39 Q C -2.195 173.819 176.000 0.023 0.000 1.021 39 Q CA -3.219 52.591 55.803 0.012 0.000 0.784 39 Q CB 2.307 31.054 28.738 0.014 0.000 1.243 39 Q HN -0.859 7.418 8.270 0.012 0.000 0.465 40 P HA 0.099 4.548 4.420 0.049 0.000 0.263 40 P C -0.452 176.868 177.300 0.034 0.000 1.601 40 P CA -0.049 63.069 63.100 0.030 0.000 1.161 40 P CB -0.962 30.745 31.700 0.011 0.000 1.730 41 L N 1.767 123.018 121.223 0.046 0.000 2.522 41 L HA 0.174 4.532 4.340 0.030 0.000 0.157 41 L C -0.028 176.866 176.870 0.041 0.000 1.397 41 L CA 0.712 55.575 54.840 0.039 0.000 2.938 41 L CB -0.763 41.323 42.059 0.045 0.000 2.913 41 L HN -0.420 7.845 8.230 0.058 0.000 0.949 42 T N -3.262 111.317 114.554 0.042 0.000 4.054 42 T HA -0.043 4.335 4.350 0.046 0.000 0.353 42 T C -1.691 173.032 174.700 0.038 0.000 0.979 42 T CA -0.700 61.424 62.100 0.039 0.000 1.047 42 T CB 1.337 70.221 68.868 0.027 0.000 1.121 42 T HN -0.300 7.965 8.240 0.042 0.000 0.469 43 A N 4.482 127.329 122.820 0.044 0.000 2.547 43 A HA -0.162 4.177 4.320 0.032 0.000 0.269 43 A C -0.631 176.968 177.584 0.025 0.000 1.041 43 A CA 1.022 53.079 52.037 0.034 0.000 0.855 43 A CB -0.010 19.012 19.000 0.037 0.000 0.934 43 A HN 0.161 8.344 8.150 0.055 0.000 0.521 44 S N 4.017 119.730 115.700 0.021 0.000 3.728 44 S HA 0.258 4.735 4.470 0.011 0.000 0.253 44 S C -0.262 174.340 174.600 0.003 0.000 1.032 44 S CA -0.373 57.834 58.200 0.012 0.000 1.323 44 S CB 0.062 63.270 63.200 0.013 0.000 1.223 44 S HN -0.042 8.283 8.310 0.025 0.000 0.728 45 P HA 0.026 4.426 4.420 -0.034 0.000 0.225 45 P C -0.771 176.513 177.300 -0.027 0.000 1.156 45 P CA 2.023 65.109 63.100 -0.024 0.000 0.787 45 P CB 0.008 31.695 31.700 -0.021 0.000 0.802 46 D N -3.849 116.553 120.400 0.003 0.000 2.395 46 D HA 0.192 4.844 4.640 0.020 0.000 0.213 46 D C -1.885 174.455 176.300 0.067 0.000 1.110 46 D CA -0.182 53.836 54.000 0.030 0.000 0.835 46 D CB 1.028 41.848 40.800 0.033 0.000 0.965 46 D HN 0.094 8.437 8.370 0.009 0.032 0.505 47 C N -0.524 118.807 119.300 0.051 0.000 2.364 47 C HA 0.227 4.730 4.460 0.072 0.000 0.324 47 C C -1.672 173.350 174.990 0.053 0.000 1.234 47 C CA -0.834 58.218 59.018 0.057 0.000 1.417 47 C CB 1.650 29.412 27.740 0.037 0.000 2.101 47 C HN -0.666 7.392 8.230 0.028 0.189 0.466 48 E N 9.514 129.756 120.200 0.070 0.000 2.376 48 E HA 0.265 4.638 4.350 0.039 0.000 0.236 48 E C -2.142 174.443 176.600 -0.024 0.000 0.962 48 E CA -1.338 55.095 56.400 0.055 0.000 0.768 48 E CB 1.346 31.145 29.700 0.165 0.000 1.236 48 E HN 0.059 8.466 8.360 0.078 0.000 0.431 49 I N 3.925 124.468 120.570 -0.046 0.000 2.297 49 I HA 0.038 4.068 4.170 -0.233 0.000 0.291 49 I C -0.814 175.283 176.117 -0.034 0.000 1.033 49 I CA -0.228 61.005 61.300 -0.112 0.000 1.253 49 I CB 0.864 38.815 38.000 -0.081 0.000 1.396 49 I HN 0.339 8.541 8.210 -0.013 0.000 0.476 50 I N 9.665 130.209 120.570 -0.043 0.000 2.437 50 I HA 0.233 4.420 4.170 0.029 0.000 0.279 50 I C -2.252 173.884 176.117 0.031 0.000 1.028 50 I CA -0.642 60.662 61.300 0.007 0.000 1.142 50 I CB 1.179 39.178 38.000 -0.002 0.000 1.266 50 I HN 0.050 8.199 8.210 -0.102 0.000 0.461 51 E N 6.568 126.822 120.200 0.090 0.000 2.234 51 E HA 0.287 4.668 4.350 0.052 0.000 0.266 51 E C -1.706 174.921 176.600 0.044 0.000 0.877 51 E CA -0.940 55.527 56.400 0.112 0.000 0.758 51 E CB 1.813 31.750 29.700 0.395 0.000 1.170 51 E HN 0.340 8.762 8.360 0.103 0.000 0.415 52 D N 3.944 124.316 120.400 -0.046 0.000 2.525 52 D HA 0.169 4.809 4.640 -0.000 0.000 0.229 52 D C -0.244 176.005 176.300 -0.085 0.000 1.202 52 D CA -1.591 52.384 54.000 -0.041 0.000 0.828 52 D CB 0.412 41.186 40.800 -0.043 0.000 1.008 52 D HN 0.183 8.497 8.370 -0.093 0.000 0.493 53 G N 0.339 109.043 108.800 -0.161 0.000 2.728 53 G HA2 -0.464 3.445 3.960 -0.084 0.000 0.269 53 G HA3 -0.464 3.456 3.960 -0.066 0.000 0.269 53 G C -0.057 174.665 174.900 -0.296 0.000 1.334 53 G CA 0.342 45.341 45.100 -0.168 0.000 0.974 53 G HN -0.648 7.456 8.290 -0.173 0.082 0.550 54 K N 2.272 122.591 120.400 -0.134 0.000 2.476 54 K HA -0.423 3.867 4.320 -0.049 0.000 0.200 54 K C -0.772 175.738 176.600 -0.151 0.000 1.043 54 K CA 1.929 58.157 56.287 -0.097 0.000 0.933 54 K CB -0.356 32.108 32.500 -0.060 0.000 0.752 54 K HN 0.032 8.232 8.250 -0.083 0.000 0.499 55 K N -4.180 116.039 120.400 -0.300 0.000 2.532 55 K HA 0.179 4.410 4.320 -0.149 0.000 0.265 55 K C -2.456 173.844 176.600 -0.501 0.000 0.948 55 K CA -1.056 55.072 56.287 -0.266 0.000 0.842 55 K CB 3.878 36.299 32.500 -0.132 0.000 1.392 55 K HN -0.617 7.315 8.250 -0.361 0.101 0.436 56 H N -0.316 118.785 119.070 0.053 0.000 2.840 56 H HA 0.383 5.003 4.556 0.107 0.000 0.340 56 H C -1.719 173.676 175.328 0.111 0.000 1.004 56 H CA -0.910 55.192 56.048 0.091 0.000 1.288 56 H CB 3.174 32.935 29.762 -0.002 0.000 1.607 56 H HN -0.084 8.218 8.280 0.038 0.000 0.522 57 I N 2.898 123.541 120.570 0.122 0.000 2.498 57 I HA 0.317 4.637 4.170 0.017 -0.140 0.290 57 I C -2.444 173.498 176.117 -0.292 0.000 1.032 57 I CA -1.111 60.163 61.300 -0.044 0.000 1.073 57 I CB 3.543 41.500 38.000 -0.073 0.000 1.251 57 I HN -0.157 8.118 8.210 0.109 0.000 0.426 58 L N 5.561 126.471 121.223 -0.522 0.000 2.330 58 L HA 0.530 4.466 4.340 -0.674 0.000 0.271 58 L C -1.982 174.784 176.870 -0.172 0.000 1.013 58 L CA -1.196 53.237 54.840 -0.678 0.000 0.816 58 L CB 4.361 45.573 42.059 -1.411 0.000 1.287 58 L HN 0.322 8.337 8.230 -0.358 0.000 0.435 59 I N 3.254 123.751 120.570 -0.122 0.000 2.649 59 I HA 0.215 4.536 4.170 -0.043 -0.177 0.275 59 I C -1.691 174.357 176.117 -0.114 0.000 1.180 59 I CA -0.727 60.530 61.300 -0.071 0.000 1.049 59 I CB 1.395 39.385 38.000 -0.016 0.000 1.234 59 I HN -0.167 7.931 8.210 -0.186 0.000 0.506 60 L N 5.801 126.975 121.223 -0.082 0.000 2.326 60 L HA 0.164 4.538 4.340 0.057 0.000 0.278 60 L C -0.925 175.856 176.870 -0.148 0.000 1.092 60 L CA -0.396 54.435 54.840 -0.014 0.000 0.810 60 L CB 1.355 43.471 42.059 0.094 0.000 1.153 60 L HN -0.170 8.045 8.230 -0.023 0.000 0.439 61 H N 3.140 122.201 119.070 -0.015 0.000 2.748 61 H HA 0.304 4.955 4.556 -0.046 -0.122 0.288 61 H C 0.724 176.051 175.328 -0.001 0.000 1.539 61 H CA -0.363 55.671 56.048 -0.023 0.000 1.577 61 H CB 1.871 31.620 29.762 -0.022 0.000 1.721 61 H HN -0.348 8.076 8.280 0.239 0.000 0.869 62 N N 0.811 119.599 118.700 0.148 0.000 2.972 62 N HA -0.428 4.482 4.740 0.069 -0.128 0.295 62 N C -1.421 174.132 175.510 0.071 0.000 1.162 62 N CA 0.444 53.544 53.050 0.084 0.000 0.895 62 N CB -1.482 37.047 38.487 0.070 0.000 1.022 62 N HN -0.030 8.470 8.380 0.200 0.000 0.610 63 C N 0.764 120.103 119.300 0.065 0.000 2.585 63 C HA -0.068 4.416 4.460 0.068 0.017 0.406 63 C C 0.141 175.162 174.990 0.052 0.000 1.312 63 C CA 0.752 59.810 59.018 0.066 0.000 1.924 63 C CB 1.123 28.913 27.740 0.082 0.000 2.578 63 C HN 0.112 8.392 8.230 0.060 -0.013 0.580 64 Q N 4.054 123.880 119.800 0.043 0.000 2.370 64 Q HA -0.150 4.201 4.340 0.017 0.000 0.186 64 Q C 0.493 176.510 176.000 0.029 0.000 1.093 64 Q CA 0.964 56.783 55.803 0.027 0.000 1.142 64 Q CB 0.969 29.721 28.738 0.023 0.000 1.175 64 Q HN 0.209 8.507 8.270 0.047 0.000 0.625 65 L N -1.040 120.193 121.223 0.016 0.000 2.179 65 L HA -0.005 4.349 4.340 0.023 0.000 0.208 65 L C 1.550 178.435 176.870 0.026 0.000 1.096 65 L CA 2.527 57.378 54.840 0.018 0.000 0.779 65 L CB 0.221 42.282 42.059 0.003 0.000 0.922 65 L HN 0.200 8.436 8.230 0.008 0.000 0.443 66 G N -2.062 106.752 108.800 0.023 0.000 2.491 66 G HA2 -0.304 3.668 3.960 0.021 0.000 0.218 66 G HA3 -0.304 3.669 3.960 0.022 0.000 0.218 66 G C 1.466 176.386 174.900 0.033 0.000 1.180 66 G CA 2.036 47.151 45.100 0.024 0.000 0.774 66 G HN -0.201 8.100 8.290 0.019 0.000 0.562 67 M N 0.268 119.892 119.600 0.041 0.000 2.687 67 M HA -0.289 4.218 4.480 0.046 0.000 0.251 67 M C -0.122 176.211 176.300 0.056 0.000 1.076 67 M CA 1.426 56.757 55.300 0.053 0.000 1.034 67 M CB -0.490 32.153 32.600 0.071 0.000 1.349 67 M HN -0.245 8.069 8.290 0.040 0.000 0.502 68 T N 0.729 115.312 114.554 0.048 0.000 3.416 68 T HA -0.177 4.324 4.350 0.062 -0.114 0.247 68 T C 0.111 174.835 174.700 0.041 0.000 0.973 68 T CA 1.161 63.291 62.100 0.049 0.000 1.166 68 T CB -2.161 66.730 68.868 0.039 0.000 1.040 68 T HN -0.492 7.459 8.240 0.041 0.314 0.746 69 G N 2.908 111.735 108.800 0.045 0.000 2.791 69 G HA2 0.334 4.310 3.960 0.028 0.000 0.158 69 G HA3 0.334 4.307 3.960 0.022 0.000 0.158 69 G C -3.490 171.429 174.900 0.032 0.000 1.193 69 G CA 0.089 45.208 45.100 0.031 0.000 1.032 69 G HN -0.186 8.117 8.290 0.058 0.022 0.557 70 E N -0.576 119.631 120.200 0.012 0.000 2.288 70 E HA 0.283 4.721 4.350 0.027 -0.072 0.268 70 E C -1.771 174.801 176.600 -0.045 0.000 0.885 70 E CA -2.301 54.100 56.400 0.003 0.000 0.767 70 E CB 3.229 32.932 29.700 0.006 0.000 1.220 70 E HN -0.163 8.200 8.360 0.005 0.000 0.427 71 V N 3.469 123.320 119.914 -0.106 0.000 2.299 71 V HA 0.052 4.082 4.120 -0.150 0.000 0.255 71 V C -0.490 175.546 176.094 -0.097 0.000 1.100 71 V CA -0.683 61.499 62.300 -0.198 0.000 0.938 71 V CB -0.738 30.697 31.823 -0.648 0.000 1.139 71 V HN -0.046 8.102 8.190 -0.069 0.000 0.490 72 S N 7.451 123.114 115.700 -0.062 0.000 2.410 72 S HA 0.414 5.067 4.470 -0.065 -0.222 0.304 72 S C -0.715 173.821 174.600 -0.107 0.000 1.095 72 S CA -1.485 56.672 58.200 -0.072 0.000 1.089 72 S CB 0.838 64.001 63.200 -0.062 0.000 0.968 72 S HN -0.401 7.881 8.310 -0.046 0.000 0.480 73 F N 7.274 126.982 119.950 -0.403 0.000 2.371 73 F HA 0.110 4.227 4.527 -0.684 0.000 0.329 73 F C -1.787 173.777 175.800 -0.394 0.000 1.107 73 F CA -0.630 56.989 58.000 -0.635 0.000 1.137 73 F CB 2.721 41.095 39.000 -1.043 0.000 1.214 73 F HN -0.339 7.905 8.300 -0.092 0.000 0.536 74 Q N 3.725 122.718 119.800 -1.345 0.000 2.323 74 Q HA 0.411 4.369 4.340 -0.637 0.000 0.271 74 Q C -2.240 173.088 176.000 -1.121 0.000 1.048 74 Q CA -1.131 54.128 55.803 -0.907 0.000 0.792 74 Q CB 4.464 32.908 28.738 -0.490 0.000 1.280 74 Q HN -0.275 6.963 8.270 -1.720 0.000 0.441 75 A N 2.128 124.533 122.820 -0.692 0.000 2.532 75 A HA 0.523 4.630 4.320 -0.354 0.000 0.296 75 A C -2.243 175.231 177.584 -0.184 0.000 1.058 75 A CA -0.322 51.459 52.037 -0.426 0.000 0.729 75 A CB 2.504 21.243 19.000 -0.434 0.000 1.285 75 A HN -0.179 7.668 8.150 -0.504 0.000 0.396 76 A N 2.563 125.329 122.820 -0.090 0.000 5.121 76 A HA -0.525 3.781 4.320 -0.022 0.000 0.365 76 A C -0.441 177.106 177.584 -0.063 0.000 1.564 76 A CA 2.755 54.766 52.037 -0.043 0.000 0.686 76 A CB -1.341 17.652 19.000 -0.013 0.000 1.542 76 A HN 0.716 8.829 8.150 -0.062 0.000 0.421 77 N N 0.759 119.428 118.700 -0.052 0.000 2.159 77 N HA 0.033 4.738 4.740 -0.059 0.000 0.217 77 N C -0.929 174.546 175.510 -0.057 0.000 1.223 77 N CA -0.416 52.604 53.050 -0.051 0.000 0.896 77 N CB 1.091 39.562 38.487 -0.027 0.000 1.064 77 N HN 0.335 8.694 8.380 -0.036 0.000 0.518 78 A N 1.300 124.080 122.820 -0.067 0.000 2.286 78 A HA 0.158 4.462 4.320 -0.027 0.000 0.286 78 A C -1.681 175.838 177.584 -0.109 0.000 1.097 78 A CA 0.045 52.050 52.037 -0.052 0.000 0.821 78 A CB 1.688 20.685 19.000 -0.005 0.000 1.076 78 A HN 0.145 8.251 8.150 -0.073 0.000 0.490 79 K N -0.174 120.183 120.400 -0.071 0.000 2.651 79 K HA 0.428 4.835 4.320 -0.175 -0.193 0.259 79 K C -1.247 175.327 176.600 -0.043 0.000 1.017 79 K CA -0.488 55.739 56.287 -0.100 0.000 0.897 79 K CB 2.425 34.869 32.500 -0.093 0.000 1.262 79 K HN 0.076 8.308 8.250 -0.030 0.000 0.460 80 S N 3.666 119.348 115.700 -0.029 0.000 2.747 80 S HA 0.318 4.798 4.470 0.017 0.000 0.300 80 S C -1.589 173.003 174.600 -0.014 0.000 1.121 80 S CA -0.894 57.309 58.200 0.005 0.000 0.995 80 S CB 2.943 66.162 63.200 0.030 0.000 1.113 80 S HN -0.118 8.163 8.310 -0.050 0.000 0.547 81 A N -0.421 122.406 122.820 0.012 0.000 2.538 81 A HA 0.163 4.642 4.320 -0.014 -0.168 0.293 81 A C -1.646 175.962 177.584 0.040 0.000 1.065 81 A CA 0.068 52.109 52.037 0.006 0.000 0.936 81 A CB 1.095 20.091 19.000 -0.007 0.000 1.481 81 A HN 0.185 8.357 8.150 0.038 0.000 0.394 82 A N 2.452 125.315 122.820 0.072 0.000 2.420 82 A HA 0.171 4.552 4.320 0.101 0.000 0.291 82 A C -1.940 175.713 177.584 0.114 0.000 1.228 82 A CA -1.785 50.334 52.037 0.138 0.000 0.933 82 A CB 2.143 21.338 19.000 0.325 0.000 1.428 82 A HN 0.256 8.432 8.150 0.043 0.000 0.493 83 N N -2.355 116.437 118.700 0.154 0.000 2.342 83 N HA 0.202 4.995 4.740 0.089 0.000 0.293 83 N C -1.892 173.738 175.510 0.200 0.000 1.026 83 N CA -0.280 52.845 53.050 0.125 0.000 0.857 83 N CB 2.639 41.172 38.487 0.076 0.000 1.256 83 N HN -0.016 8.575 8.380 0.182 -0.102 0.484 84 L N 4.878 126.205 121.223 0.172 0.000 2.436 84 L HA 0.650 5.337 4.340 0.256 -0.194 0.268 84 L C -2.431 174.525 176.870 0.142 0.000 0.974 84 L CA -0.903 54.071 54.840 0.224 0.000 0.826 84 L CB 4.344 46.582 42.059 0.298 0.000 1.291 84 L HN 0.573 8.873 8.230 0.117 0.000 0.406 85 K N 4.835 125.314 120.400 0.132 0.000 2.443 85 K HA 0.323 4.696 4.320 0.088 0.000 0.252 85 K C -2.317 174.349 176.600 0.110 0.000 0.933 85 K CA -1.412 54.936 56.287 0.102 0.000 0.792 85 K CB 3.362 35.914 32.500 0.087 0.000 1.185 85 K HN -0.312 8.023 8.250 0.143 0.000 0.425 86 V N 4.734 124.705 119.914 0.094 0.000 2.348 86 V HA 0.112 4.303 4.120 0.118 0.000 0.270 86 V C -0.063 176.081 176.094 0.083 0.000 1.037 86 V CA -0.880 61.477 62.300 0.094 0.000 0.872 86 V CB -0.224 31.640 31.823 0.068 0.000 1.002 86 V HN 0.661 8.898 8.190 0.079 0.000 0.464 87 K N 9.019 129.499 120.400 0.133 0.000 2.130 87 K HA 0.308 4.662 4.320 0.057 0.000 0.268 87 K C -0.969 175.550 176.600 -0.134 0.000 0.983 87 K CA -1.125 55.219 56.287 0.094 0.000 0.893 87 K CB 1.723 34.419 32.500 0.327 0.000 1.066 87 K HN -0.145 8.228 8.250 0.204 0.000 0.450 88 E N 1.327 121.397 120.200 -0.216 0.000 2.385 88 E HA -0.103 4.069 4.350 -0.297 0.000 0.254 88 E C 0.153 176.324 176.600 -0.716 0.000 1.228 88 E CA -0.203 55.990 56.400 -0.344 0.000 0.956 88 E CB 0.663 30.253 29.700 -0.184 0.000 1.116 88 E HN 0.251 8.541 8.360 -0.117 0.000 0.507 89 L N 0.000 120.885 121.223 -0.564 0.000 2.949 89 L HA 0.000 3.693 4.340 -1.079 0.000 0.249 89 L CA 0.000 54.492 54.840 -0.580 0.000 0.813 89 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 89 L HN 0.000 8.014 8.230 -0.361 0.000 0.502