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 1c3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETPREKLKQH SDAcKAESGV SEESLNKVRN REEVDDPKLK EHAFcILKRA DATA SEQUENCE GFIDASGEFQ LDHIKTKFKE NSEHPEKVDD LVAKcAVKKD TPQHSSADFF DATA SEQUENCE KcVHDNRS 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 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 T N 2.931 117.483 114.554 -0.003 0.000 2.829 2 T HA 0.334 4.682 4.350 -0.002 0.000 0.282 2 T C -2.472 172.226 174.700 -0.004 0.000 0.990 2 T CA -1.761 60.338 62.100 -0.003 0.000 1.028 2 T CB 1.095 69.962 68.868 -0.002 0.000 0.951 2 T HN -0.430 7.808 8.240 -0.003 0.000 0.460 3 P HA 0.037 4.453 4.420 -0.007 0.000 0.274 3 P C -1.079 176.218 177.300 -0.005 0.000 1.291 3 P CA -0.262 62.835 63.100 -0.005 0.000 0.815 3 P CB 0.364 32.062 31.700 -0.004 0.000 0.897 4 R N 4.282 124.778 120.500 -0.007 0.000 2.390 4 R HA 0.112 4.449 4.340 -0.005 0.000 0.291 4 R C 0.621 176.916 176.300 -0.008 0.000 1.070 4 R CA -0.328 55.768 56.100 -0.007 0.000 1.014 4 R CB 0.790 31.086 30.300 -0.008 0.000 1.007 4 R HN 0.118 8.383 8.270 -0.008 0.000 0.466 5 E N 3.803 124.000 120.200 -0.005 0.000 2.110 5 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 5 E C -0.137 176.457 176.600 -0.009 0.000 0.988 5 E CA 1.679 58.077 56.400 -0.004 0.000 0.804 5 E CB 0.537 30.237 29.700 0.001 0.000 0.745 5 E HN 0.315 8.672 8.360 -0.004 0.000 0.458 6 K N -1.641 118.753 120.400 -0.009 0.000 2.159 6 K HA -0.229 4.085 4.320 -0.011 0.000 0.242 6 K C 0.359 176.947 176.600 -0.021 0.000 1.043 6 K CA 0.631 56.910 56.287 -0.013 0.000 0.856 6 K CB 0.254 32.748 32.500 -0.010 0.000 1.072 6 K HN -0.335 7.900 8.250 -0.007 0.010 0.514 7 L N -3.427 117.781 121.223 -0.025 0.000 3.572 7 L HA -0.464 3.856 4.340 -0.035 0.000 0.053 7 L C 0.358 177.194 176.870 -0.056 0.000 4.349 7 L CA 2.488 57.306 54.840 -0.036 0.000 0.629 7 L CB -1.725 40.316 42.059 -0.029 0.000 3.504 7 L HN 0.278 8.495 8.230 -0.021 0.000 0.812 8 K N -0.763 119.605 120.400 -0.054 0.000 2.343 8 K HA -0.147 4.114 4.320 -0.098 0.000 0.250 8 K C -0.674 175.872 176.600 -0.091 0.000 1.087 8 K CA 0.425 56.667 56.287 -0.076 0.000 0.853 8 K CB 0.662 33.132 32.500 -0.050 0.000 1.133 8 K HN -0.063 8.138 8.250 -0.040 0.025 0.509 9 Q N -4.178 115.563 119.800 -0.098 0.000 0.421 9 Q HA -0.307 4.016 4.340 -0.028 0.000 0.233 9 Q C -1.407 174.492 176.000 -0.169 0.000 1.100 9 Q CA 1.181 56.942 55.803 -0.070 0.000 0.201 9 Q CB 0.206 28.936 28.738 -0.012 0.000 5.634 9 Q HN 0.151 8.368 8.270 -0.089 0.000 0.292 10 H N -1.027 118.036 119.070 -0.012 0.000 2.915 10 H HA 0.366 4.910 4.556 -0.019 0.000 0.298 10 H C 0.779 176.101 175.328 -0.010 0.000 1.516 10 H CA -0.682 55.354 56.048 -0.020 0.000 1.480 10 H CB 1.802 31.541 29.762 -0.038 0.000 1.847 10 H HN 0.168 8.522 8.280 0.122 0.000 0.806 11 S N -4.061 111.739 115.700 0.166 0.000 3.490 11 S HA -0.331 4.176 4.470 0.061 0.000 0.301 11 S C 0.566 175.211 174.600 0.075 0.000 1.233 11 S CA 0.517 58.770 58.200 0.088 0.000 0.914 11 S CB -0.696 62.554 63.200 0.083 0.000 1.047 11 S HN 0.472 8.935 8.310 0.255 0.000 0.602 12 D N -1.556 118.873 120.400 0.049 0.000 2.123 12 D HA -0.381 4.273 4.640 0.022 0.000 0.196 12 D C 0.327 176.647 176.300 0.033 0.000 0.992 12 D CA 2.694 56.709 54.000 0.024 0.000 0.833 12 D CB -0.277 40.519 40.800 -0.007 0.000 0.954 12 D HN 0.182 8.546 8.370 0.050 0.036 0.455 13 A N -1.947 120.896 122.820 0.040 0.000 2.238 13 A HA 0.143 4.482 4.320 0.032 0.000 0.210 13 A C 1.192 178.809 177.584 0.055 0.000 1.179 13 A CA 0.874 52.934 52.037 0.040 0.000 0.827 13 A CB -0.558 18.463 19.000 0.036 0.000 0.856 13 A HN 0.199 8.375 8.150 0.044 0.000 0.488 14 c N -3.123 115.519 118.600 0.071 0.000 2.468 14 c HA -0.206 4.418 4.570 0.090 0.000 0.277 14 c C 1.518 175.689 174.090 0.135 0.000 1.400 14 c CA 1.225 57.615 56.329 0.102 0.000 1.770 14 c CB -1.905 40.659 42.510 0.092 0.000 1.905 14 c HN 0.312 8.402 8.230 0.068 0.181 0.519 15 K N -0.393 120.068 120.400 0.100 0.000 2.296 15 K HA -0.111 4.403 4.320 0.063 -0.156 0.200 15 K C 0.449 177.069 176.600 0.034 0.000 1.048 15 K CA 2.102 58.426 56.287 0.061 0.000 0.966 15 K CB -0.873 31.649 32.500 0.037 0.000 0.754 15 K HN -0.557 7.711 8.250 0.084 0.033 0.466 16 A N -0.630 122.213 122.820 0.037 0.000 1.834 16 A HA -0.238 4.091 4.320 0.015 0.000 0.216 16 A C 2.041 179.638 177.584 0.022 0.000 1.203 16 A CA 2.629 54.681 52.037 0.024 0.000 0.621 16 A CB -0.657 18.358 19.000 0.025 0.000 0.841 16 A HN -0.678 7.359 8.150 0.046 0.140 0.446 17 E N -1.582 118.638 120.200 0.033 0.000 2.042 17 E HA -0.107 4.253 4.350 0.017 0.000 0.189 17 E C 1.831 178.450 176.600 0.031 0.000 0.974 17 E CA 1.646 58.063 56.400 0.028 0.000 0.806 17 E CB 0.526 30.246 29.700 0.034 0.000 0.769 17 E HN 0.100 8.486 8.360 0.043 0.000 0.451 18 S N 0.564 116.301 115.700 0.061 0.000 4.175 18 S HA -0.057 4.444 4.470 0.051 0.000 0.193 18 S C -0.062 174.543 174.600 0.008 0.000 1.373 18 S CA 0.042 58.286 58.200 0.074 0.000 0.908 18 S CB -1.042 62.274 63.200 0.193 0.000 1.547 18 S HN -0.451 7.906 8.310 0.078 0.000 0.440 19 G N 1.282 110.069 108.800 -0.021 0.000 3.782 19 G HA2 0.139 4.055 3.960 -0.074 0.000 0.288 19 G HA3 0.139 4.077 3.960 -0.036 0.000 0.288 19 G C -0.226 174.625 174.900 -0.082 0.000 1.300 19 G CA -0.647 44.419 45.100 -0.055 0.000 1.261 19 G HN 0.008 8.229 8.290 -0.008 0.064 0.591 20 V N 0.629 120.473 119.914 -0.117 0.000 2.568 20 V HA -0.274 3.802 4.120 -0.074 0.000 0.253 20 V C 0.514 176.536 176.094 -0.121 0.000 1.072 20 V CA 0.867 63.099 62.300 -0.113 0.000 1.084 20 V CB 0.286 32.031 31.823 -0.130 0.000 0.676 20 V HN -0.121 7.892 8.190 -0.133 0.097 0.469 21 S N -2.660 112.945 115.700 -0.158 0.000 3.533 21 S HA -0.420 3.968 4.470 -0.136 0.000 0.347 21 S C -0.822 173.711 174.600 -0.111 0.000 1.101 21 S CA 0.279 58.405 58.200 -0.124 0.000 1.009 21 S CB -0.711 62.443 63.200 -0.077 0.000 0.916 21 S HN 0.142 8.298 8.310 -0.206 0.030 0.496 22 E N -2.932 117.184 120.200 -0.141 0.000 2.722 22 E HA -0.359 3.921 4.350 -0.116 0.000 0.265 22 E C -0.702 175.855 176.600 -0.072 0.000 1.081 22 E CA 1.471 57.809 56.400 -0.105 0.000 0.781 22 E CB -0.781 28.870 29.700 -0.082 0.000 1.372 22 E HN 0.107 8.319 8.360 -0.198 0.029 0.423 23 E N -2.220 117.939 120.200 -0.069 0.000 2.065 23 E HA -0.111 4.214 4.350 -0.041 0.000 0.191 23 E C 1.065 177.639 176.600 -0.043 0.000 0.960 23 E CA 2.434 58.805 56.400 -0.048 0.000 0.824 23 E CB 0.725 30.399 29.700 -0.044 0.000 0.793 23 E HN -0.183 7.980 8.360 -0.083 0.147 0.459 24 S N -0.164 115.509 115.700 -0.046 0.000 2.406 24 S HA -0.222 4.230 4.470 -0.029 0.000 0.228 24 S C 1.767 176.342 174.600 -0.043 0.000 1.020 24 S CA 3.547 61.725 58.200 -0.038 0.000 0.965 24 S CB -0.141 63.038 63.200 -0.035 0.000 0.798 24 S HN -0.189 8.088 8.310 -0.054 0.000 0.488 25 L N -0.189 120.998 121.223 -0.059 0.000 2.083 25 L HA -0.365 3.929 4.340 -0.076 0.000 0.209 25 L C 1.452 178.288 176.870 -0.057 0.000 1.083 25 L CA 3.270 58.067 54.840 -0.073 0.000 0.752 25 L CB -0.372 41.629 42.059 -0.097 0.000 0.899 25 L HN -0.183 7.989 8.230 -0.067 0.018 0.433 26 N N -1.890 116.784 118.700 -0.043 0.000 2.084 26 N HA -0.312 4.414 4.740 -0.023 0.000 0.190 26 N C 2.543 178.042 175.510 -0.017 0.000 1.030 26 N CA 3.015 56.050 53.050 -0.026 0.000 0.849 26 N CB -0.546 37.928 38.487 -0.022 0.000 1.012 26 N HN -0.565 7.774 8.380 -0.046 0.014 0.423 27 K N -0.733 119.656 120.400 -0.018 0.000 2.280 27 K HA -0.244 4.073 4.320 -0.005 0.000 0.202 27 K C 2.399 178.996 176.600 -0.006 0.000 1.047 27 K CA 2.747 59.029 56.287 -0.010 0.000 0.942 27 K CB -0.110 32.384 32.500 -0.011 0.000 0.739 27 K HN -0.731 7.505 8.250 -0.023 0.000 0.457 28 V N -1.530 118.375 119.914 -0.016 0.000 2.490 28 V HA -0.423 3.696 4.120 -0.003 0.000 0.250 28 V C 0.915 177.011 176.094 0.004 0.000 1.061 28 V CA 3.448 65.741 62.300 -0.013 0.000 1.064 28 V CB -0.172 31.626 31.823 -0.042 0.000 0.670 28 V HN -0.800 7.214 8.190 -0.026 0.160 0.461 29 R N -3.711 116.793 120.500 0.005 0.000 2.127 29 R HA -0.247 4.122 4.340 0.047 0.000 0.238 29 R C 0.236 176.557 176.300 0.034 0.000 1.134 29 R CA 0.954 57.072 56.100 0.030 0.000 0.975 29 R CB -0.431 29.886 30.300 0.027 0.000 0.865 29 R HN -0.297 7.836 8.270 -0.006 0.133 0.447 30 N N -0.899 117.814 118.700 0.022 0.000 2.455 30 N HA 0.004 4.759 4.740 0.025 0.000 0.280 30 N C -0.537 174.986 175.510 0.022 0.000 1.055 30 N CA -0.684 52.378 53.050 0.021 0.000 0.961 30 N CB 0.708 39.203 38.487 0.013 0.000 1.121 30 N HN -0.537 7.719 8.380 0.014 0.132 0.476 31 R N 3.534 124.048 120.500 0.023 0.000 2.878 31 R HA -0.041 4.464 4.340 0.025 -0.149 0.239 31 R C -0.991 175.318 176.300 0.015 0.000 1.515 31 R CA 0.714 56.827 56.100 0.022 0.000 1.210 31 R CB -1.822 28.491 30.300 0.021 0.000 1.209 31 R HN 0.465 8.749 8.270 0.023 0.000 0.610 32 E N 1.731 121.939 120.200 0.013 0.000 3.762 32 E HA 0.253 4.607 4.350 0.008 0.000 0.198 32 E C -0.485 176.120 176.600 0.008 0.000 1.298 32 E CA 0.223 56.629 56.400 0.009 0.000 1.439 32 E CB 2.256 31.960 29.700 0.007 0.000 2.030 32 E HN 0.040 8.382 8.360 0.015 0.027 0.547 33 E N -0.868 119.337 120.200 0.008 0.000 2.584 33 E HA 0.184 4.540 4.350 0.010 0.000 0.295 33 E C -1.795 174.808 176.600 0.005 0.000 1.109 33 E CA 0.273 56.677 56.400 0.007 0.000 0.900 33 E CB 2.653 32.356 29.700 0.006 0.000 1.195 33 E HN 0.117 8.481 8.360 0.007 0.000 0.433 34 V N 2.053 121.971 119.914 0.007 0.000 2.891 34 V HA 0.195 4.315 4.120 -0.000 0.000 0.304 34 V C -1.449 174.648 176.094 0.006 0.000 1.171 34 V CA -0.061 62.241 62.300 0.003 0.000 0.943 34 V CB 1.843 33.666 31.823 0.000 0.000 1.037 34 V HN 0.204 8.400 8.190 0.010 0.000 0.427 35 D N 2.106 122.507 120.400 0.002 0.000 2.978 35 D HA 0.041 4.688 4.640 0.010 0.000 0.268 35 D C -1.503 174.794 176.300 -0.005 0.000 1.252 35 D CA -0.208 53.794 54.000 0.004 0.000 0.771 35 D CB 1.146 41.950 40.800 0.007 0.000 1.361 35 D HN -0.031 8.338 8.370 -0.002 0.000 0.558 36 D N 0.546 120.940 120.400 -0.009 0.000 2.185 36 D HA 0.277 4.907 4.640 -0.017 0.000 0.247 36 D C -0.317 175.971 176.300 -0.021 0.000 1.027 36 D CA -3.023 50.967 54.000 -0.016 0.000 0.861 36 D CB 2.437 43.226 40.800 -0.018 0.000 1.202 36 D HN -0.201 8.165 8.370 -0.006 0.000 0.453 37 P HA -0.064 4.322 4.420 -0.056 0.000 0.215 37 P C 1.019 178.310 177.300 -0.016 0.000 1.157 37 P CA 1.611 64.689 63.100 -0.035 0.000 0.856 37 P CB 0.919 32.598 31.700 -0.036 0.000 0.786 38 K N -2.041 118.355 120.400 -0.007 0.000 2.218 38 K HA -0.325 4.012 4.320 0.029 0.000 0.205 38 K C 2.440 179.061 176.600 0.034 0.000 1.046 38 K CA 3.305 59.599 56.287 0.012 0.000 0.933 38 K CB -0.892 31.600 32.500 -0.014 0.000 0.728 38 K HN -0.298 7.943 8.250 -0.014 0.000 0.454 39 L N -0.447 120.782 121.223 0.010 0.000 1.988 39 L HA -0.394 3.955 4.340 0.016 0.000 0.207 39 L C 1.532 178.428 176.870 0.042 0.000 1.071 39 L CA 3.446 58.296 54.840 0.016 0.000 0.744 39 L CB -0.239 41.814 42.059 -0.009 0.000 0.893 39 L HN -0.243 7.951 8.230 -0.006 0.032 0.433 40 K N -2.114 118.299 120.400 0.021 0.000 2.097 40 K HA -0.377 3.965 4.320 0.037 0.000 0.206 40 K C 2.792 179.427 176.600 0.059 0.000 1.049 40 K CA 3.612 59.913 56.287 0.023 0.000 0.933 40 K CB -0.319 32.161 32.500 -0.033 0.000 0.717 40 K HN -0.785 7.467 8.250 0.002 0.000 0.442 41 E N -0.889 119.347 120.200 0.059 0.000 2.007 41 E HA -0.316 4.099 4.350 0.107 0.000 0.194 41 E C 2.075 178.775 176.600 0.166 0.000 0.999 41 E CA 3.293 59.757 56.400 0.106 0.000 0.811 41 E CB -0.266 29.481 29.700 0.078 0.000 0.762 41 E HN 0.183 8.551 8.360 0.033 0.012 0.450 42 H N 0.187 119.284 119.070 0.044 0.000 2.319 42 H HA -0.354 4.221 4.556 0.032 0.000 0.297 42 H C 1.931 177.282 175.328 0.039 0.000 1.097 42 H CA 3.062 59.126 56.048 0.026 0.000 1.285 42 H CB 0.570 30.323 29.762 -0.015 0.000 1.368 42 H HN 0.005 8.293 8.280 0.209 0.117 0.495 43 A N -1.635 121.214 122.820 0.048 0.000 1.892 43 A HA -0.356 3.929 4.320 -0.059 0.000 0.218 43 A C 1.809 179.454 177.584 0.103 0.000 1.188 43 A CA 2.991 55.046 52.037 0.030 0.000 0.631 43 A CB -1.060 17.994 19.000 0.090 0.000 0.822 43 A HN -0.137 8.084 8.150 0.124 0.004 0.447 44 F N -2.367 117.579 119.950 -0.006 0.000 2.202 44 F HA -0.328 4.239 4.527 0.067 0.000 0.301 44 F C 1.139 176.935 175.800 -0.006 0.000 1.082 44 F CA 2.602 60.614 58.000 0.021 0.000 1.313 44 F CB -0.484 38.525 39.000 0.015 0.000 1.024 44 F HN -0.457 8.004 8.300 0.268 0.000 0.495 45 c N -1.824 116.678 118.600 -0.162 0.000 2.432 45 c HA -0.264 4.093 4.570 -0.355 0.000 0.280 45 c C 1.764 175.686 174.090 -0.281 0.000 1.353 45 c CA 1.792 57.952 56.329 -0.282 0.000 1.766 45 c CB -2.092 40.278 42.510 -0.233 0.000 1.924 45 c HN -0.346 7.731 8.230 -0.036 0.131 0.509 46 I N -0.714 119.726 120.570 -0.217 0.000 2.703 46 I HA -0.155 3.932 4.170 -0.139 0.000 0.259 46 I C 1.777 177.893 176.117 -0.001 0.000 1.151 46 I CA 0.704 61.939 61.300 -0.109 0.000 1.470 46 I CB -1.436 36.537 38.000 -0.046 0.000 1.112 46 I HN -0.125 7.809 8.210 -0.200 0.156 0.437 47 L N 0.977 122.234 121.223 0.058 0.000 2.042 47 L HA -0.472 4.110 4.340 0.402 0.000 0.210 47 L C 1.942 178.828 176.870 0.027 0.000 1.076 47 L CA 3.566 58.528 54.840 0.203 0.000 0.749 47 L CB -1.409 40.845 42.059 0.326 0.000 0.893 47 L HN 0.527 8.689 8.230 0.030 0.086 0.432 48 K N -1.879 118.388 120.400 -0.221 0.000 2.001 48 K HA -0.237 4.174 4.320 -0.183 -0.201 0.208 48 K C 2.782 179.242 176.600 -0.233 0.000 1.048 48 K CA 2.980 59.108 56.287 -0.265 0.000 0.932 48 K CB -0.253 31.993 32.500 -0.424 0.000 0.715 48 K HN -0.602 7.429 8.250 -0.364 0.000 0.437 49 R N -2.060 118.288 120.500 -0.254 0.000 2.096 49 R HA -0.248 3.898 4.340 -0.323 0.000 0.235 49 R C 2.496 178.653 176.300 -0.239 0.000 1.127 49 R CA 2.226 58.163 56.100 -0.272 0.000 0.968 49 R CB -0.212 29.930 30.300 -0.264 0.000 0.861 49 R HN -0.773 7.341 8.270 -0.260 0.000 0.440 50 A N -4.814 117.887 122.820 -0.199 0.000 2.024 50 A HA -0.157 4.007 4.320 -0.259 0.000 0.220 50 A C -0.045 177.169 177.584 -0.616 0.000 1.164 50 A CA 1.334 53.186 52.037 -0.309 0.000 0.643 50 A CB 0.227 19.166 19.000 -0.102 0.000 0.806 50 A HN 0.210 8.158 8.150 -0.129 0.125 0.451 51 G N -4.875 103.636 108.800 -0.482 0.000 2.164 51 G HA2 -0.260 3.509 3.960 -0.318 0.000 0.212 51 G HA3 -0.260 3.352 3.960 -0.580 0.000 0.212 51 G C -0.093 174.430 174.900 -0.630 0.000 1.031 51 G CA 0.378 45.170 45.100 -0.514 0.000 0.730 51 G HN -0.556 7.407 8.290 -0.306 0.144 0.501 52 F N -1.404 118.442 119.950 -0.174 0.000 2.389 52 F HA 0.100 4.521 4.527 -0.177 0.000 0.275 52 F C 0.347 176.145 175.800 -0.004 0.000 1.009 52 F CA 1.785 59.722 58.000 -0.106 0.000 1.187 52 F CB 1.494 40.477 39.000 -0.029 0.000 1.139 52 F HN -0.447 7.769 8.300 -0.139 0.000 0.613 53 I N -0.495 120.245 120.570 0.284 0.000 2.498 53 I HA 0.218 4.673 4.170 0.212 -0.158 0.301 53 I C -1.862 174.335 176.117 0.133 0.000 0.984 53 I CA -1.764 59.682 61.300 0.245 0.000 1.204 53 I CB 2.855 41.101 38.000 0.410 0.000 1.362 53 I HN -0.812 7.590 8.210 0.319 0.000 0.471 54 D N 6.282 126.748 120.400 0.110 0.000 2.253 54 D HA 0.243 4.893 4.640 0.016 0.000 0.249 54 D C 0.715 177.080 176.300 0.109 0.000 1.049 54 D CA -1.893 52.142 54.000 0.059 0.000 0.929 54 D CB 1.293 42.111 40.800 0.029 0.000 1.176 54 D HN -0.420 8.018 8.370 0.113 0.000 0.437 55 A N -0.094 122.766 122.820 0.065 0.000 2.084 55 A HA -0.288 4.137 4.320 0.176 0.000 0.221 55 A C 0.560 178.227 177.584 0.137 0.000 1.161 55 A CA 2.635 54.739 52.037 0.113 0.000 0.653 55 A CB -0.544 18.485 19.000 0.048 0.000 0.802 55 A HN 0.352 8.513 8.150 0.017 0.000 0.457 56 S N -3.500 112.251 115.700 0.085 0.000 2.679 56 S HA -0.034 4.473 4.470 0.061 0.000 0.233 56 S C -0.020 174.611 174.600 0.053 0.000 0.951 56 S CA -0.559 57.676 58.200 0.058 0.000 0.973 56 S CB -0.214 63.000 63.200 0.023 0.000 0.778 56 S HN -0.580 7.776 8.310 0.064 -0.008 0.477 57 G N 1.698 110.561 108.800 0.106 0.000 2.434 57 G HA2 -0.460 3.595 3.960 0.159 0.000 0.224 57 G HA3 -0.460 3.532 3.960 0.054 0.000 0.224 57 G C -1.779 173.117 174.900 -0.007 0.000 0.807 57 G CA 0.527 45.678 45.100 0.085 0.000 1.113 57 G HN -0.353 7.939 8.290 0.173 0.101 0.327 58 E N 2.273 122.466 120.200 -0.011 0.000 2.404 58 E HA 0.072 4.152 4.350 -0.450 0.000 0.298 58 E C -1.356 175.159 176.600 -0.141 0.000 0.908 58 E CA -2.042 54.226 56.400 -0.221 0.000 0.808 58 E CB 2.426 32.025 29.700 -0.169 0.000 1.380 58 E HN -0.370 8.043 8.360 0.099 0.006 0.392 59 F N 3.195 123.209 119.950 0.107 0.000 2.506 59 F HA 0.034 4.615 4.527 0.090 0.000 0.351 59 F C -0.728 175.093 175.800 0.035 0.000 1.136 59 F CA -0.565 57.473 58.000 0.063 0.000 1.298 59 F CB 0.861 39.867 39.000 0.010 0.000 1.145 59 F HN -0.144 7.532 8.300 -1.040 0.000 0.593 60 Q N 2.300 122.270 119.800 0.284 0.000 2.891 60 Q HA 0.328 4.819 4.340 0.251 0.000 0.242 60 Q C -0.629 175.477 176.000 0.177 0.000 0.959 60 Q CA -0.688 55.254 55.803 0.231 0.000 0.707 60 Q CB 0.373 29.234 28.738 0.204 0.000 1.283 60 Q HN 0.483 8.881 8.270 0.213 0.000 0.480 61 L N 2.020 123.316 121.223 0.121 0.000 2.291 61 L HA -0.277 4.045 4.340 -0.030 0.000 0.214 61 L C 1.287 178.206 176.870 0.082 0.000 1.120 61 L CA 2.236 57.094 54.840 0.030 0.000 0.799 61 L CB -0.267 41.768 42.059 -0.041 0.000 0.925 61 L HN 0.134 8.471 8.230 0.179 0.000 0.446 62 D N -1.239 119.225 120.400 0.107 0.000 2.221 62 D HA -0.337 4.333 4.640 0.050 0.000 0.204 62 D C 1.858 178.217 176.300 0.098 0.000 0.982 62 D CA 3.375 57.423 54.000 0.081 0.000 0.857 62 D CB -0.194 40.646 40.800 0.067 0.000 0.934 62 D HN 0.146 8.559 8.370 0.123 0.031 0.475 63 H N -0.885 118.254 119.070 0.116 0.000 2.486 63 H HA 0.098 4.714 4.556 0.100 0.000 0.287 63 H C 2.083 177.581 175.328 0.282 0.000 1.010 63 H CA 2.000 58.146 56.048 0.163 0.000 1.324 63 H CB 0.917 30.778 29.762 0.165 0.000 1.446 63 H HN -0.864 7.565 8.280 0.291 0.026 0.537 64 I N 0.183 120.980 120.570 0.380 0.000 2.163 64 I HA -0.567 3.588 4.170 -0.024 0.000 0.240 64 I C 1.138 177.356 176.117 0.168 0.000 1.081 64 I CA 4.234 65.586 61.300 0.086 0.000 1.353 64 I CB -0.038 37.864 38.000 -0.163 0.000 1.054 64 I HN -0.523 7.776 8.210 0.295 0.088 0.407 65 K N -1.141 119.350 120.400 0.153 0.000 2.044 65 K HA -0.375 4.057 4.320 0.188 0.000 0.210 65 K C 2.265 178.942 176.600 0.129 0.000 1.049 65 K CA 3.665 60.036 56.287 0.140 0.000 0.927 65 K CB -0.703 31.836 32.500 0.065 0.000 0.713 65 K HN 0.406 8.615 8.250 0.114 0.109 0.443 66 T N 1.578 116.188 114.554 0.092 0.000 2.708 66 T HA -0.354 4.015 4.350 0.032 0.000 0.266 66 T C 1.897 176.641 174.700 0.074 0.000 1.037 66 T CA 4.703 66.831 62.100 0.047 0.000 1.146 66 T CB -0.491 68.351 68.868 -0.044 0.000 0.865 66 T HN -0.549 7.747 8.240 0.094 0.000 0.435 67 K N 0.600 121.075 120.400 0.124 0.000 2.026 67 K HA -0.277 4.084 4.320 0.069 0.000 0.208 67 K C 2.108 178.683 176.600 -0.041 0.000 1.048 67 K CA 2.514 58.838 56.287 0.062 0.000 0.929 67 K CB -0.301 32.298 32.500 0.165 0.000 0.713 67 K HN -0.677 7.699 8.250 0.210 0.000 0.439 68 F N -2.410 117.567 119.950 0.045 0.000 2.365 68 F HA -0.278 4.232 4.527 -0.029 0.000 0.300 68 F C 1.212 177.006 175.800 -0.010 0.000 1.090 68 F CA 2.825 60.813 58.000 -0.020 0.000 1.408 68 F CB -0.398 38.556 39.000 -0.077 0.000 1.060 68 F HN 0.204 8.516 8.300 0.019 0.000 0.534 69 K N -0.788 119.712 120.400 0.168 0.000 1.975 69 K HA -0.262 4.116 4.320 0.097 0.000 0.210 69 K C -0.352 176.288 176.600 0.066 0.000 1.041 69 K CA 2.267 58.612 56.287 0.097 0.000 0.942 69 K CB 0.356 32.893 32.500 0.062 0.000 0.729 69 K HN -0.416 7.772 8.250 0.151 0.153 0.439 70 E N -0.791 119.438 120.200 0.047 0.000 2.502 70 E HA -0.294 4.068 4.350 0.021 0.000 0.261 70 E C -1.183 175.438 176.600 0.035 0.000 0.974 70 E CA 0.715 57.133 56.400 0.029 0.000 0.936 70 E CB 0.025 29.738 29.700 0.020 0.000 0.926 70 E HN -0.642 7.746 8.360 0.047 0.000 0.459 71 N N 1.637 120.351 118.700 0.023 0.000 2.522 71 N HA -0.287 4.460 4.740 0.012 0.000 0.281 71 N C -1.579 173.954 175.510 0.039 0.000 1.267 71 N CA 0.971 54.036 53.050 0.025 0.000 0.675 71 N CB -0.575 37.931 38.487 0.030 0.000 0.890 71 N HN 0.279 8.667 8.380 0.014 0.000 0.542 72 S N -0.148 115.564 115.700 0.019 0.000 2.842 72 S HA -0.018 4.484 4.470 0.053 0.000 0.240 72 S C -0.254 174.319 174.600 -0.045 0.000 0.987 72 S CA 0.316 58.534 58.200 0.031 0.000 1.166 72 S CB 0.819 64.059 63.200 0.068 0.000 0.942 72 S HN -0.340 7.967 8.310 -0.005 0.000 0.403 73 E N -0.947 119.185 120.200 -0.112 0.000 3.927 73 E HA -0.331 3.890 4.350 -0.216 0.000 0.330 73 E C -1.617 174.630 176.600 -0.588 0.000 0.751 73 E CA 1.291 57.509 56.400 -0.303 0.000 1.254 73 E CB -0.811 28.676 29.700 -0.355 0.000 1.643 73 E HN 0.383 8.706 8.360 -0.062 0.000 0.430 74 H N -4.215 114.856 119.070 0.002 0.000 3.083 74 H HA 0.368 4.919 4.556 -0.008 0.000 0.217 74 H C -2.418 172.903 175.328 -0.011 0.000 1.397 74 H CA -2.056 53.987 56.048 -0.008 0.000 1.248 74 H CB 0.159 29.910 29.762 -0.018 0.000 2.199 74 H HN -0.063 8.141 8.280 -0.018 0.065 0.521 75 P HA 0.198 4.649 4.420 0.051 0.000 0.274 75 P C -0.934 176.389 177.300 0.038 0.000 1.291 75 P CA 0.212 63.341 63.100 0.048 0.000 0.815 75 P CB -0.133 31.585 31.700 0.029 0.000 0.897 76 E N 0.408 120.623 120.200 0.025 0.000 1.374 76 E HA -0.060 4.293 4.350 0.005 0.000 0.215 76 E C -0.106 176.486 176.600 -0.015 0.000 1.048 76 E CA 0.436 56.840 56.400 0.008 0.000 1.129 76 E CB 0.320 30.030 29.700 0.016 0.000 4.608 76 E HN -0.009 8.364 8.360 0.021 0.000 0.729 77 K N -0.388 119.997 120.400 -0.026 0.000 2.379 77 K HA 0.234 4.522 4.320 -0.053 0.000 0.194 77 K C 1.124 177.674 176.600 -0.084 0.000 1.031 77 K CA -0.083 56.169 56.287 -0.058 0.000 1.037 77 K CB 0.612 33.067 32.500 -0.074 0.000 0.824 77 K HN -0.481 7.762 8.250 -0.012 0.000 0.516 78 V N 1.705 121.575 119.914 -0.074 0.000 2.255 78 V HA -0.544 3.454 4.120 -0.203 0.000 0.247 78 V C 0.987 177.029 176.094 -0.087 0.000 1.051 78 V CA 5.338 67.573 62.300 -0.108 0.000 1.018 78 V CB -1.001 30.807 31.823 -0.025 0.000 0.641 78 V HN 0.152 8.278 8.190 -0.040 0.039 0.445 79 D N -2.381 117.993 120.400 -0.044 0.000 2.126 79 D HA -0.445 4.178 4.640 -0.029 0.000 0.190 79 D C 1.762 178.025 176.300 -0.061 0.000 1.001 79 D CA 3.849 57.825 54.000 -0.039 0.000 0.841 79 D CB -1.034 39.751 40.800 -0.025 0.000 0.949 79 D HN 0.289 8.641 8.370 -0.029 0.000 0.446 80 D N 0.692 121.054 120.400 -0.064 0.000 2.144 80 D HA -0.148 4.455 4.640 -0.063 0.000 0.200 80 D C 2.638 178.883 176.300 -0.091 0.000 0.978 80 D CA 2.704 56.662 54.000 -0.069 0.000 0.833 80 D CB -0.063 40.701 40.800 -0.060 0.000 0.961 80 D HN -0.190 8.145 8.370 -0.058 0.000 0.470 81 L N -0.172 120.981 121.223 -0.116 0.000 2.083 81 L HA -0.248 4.018 4.340 -0.124 0.000 0.209 81 L C 2.587 179.359 176.870 -0.164 0.000 1.083 81 L CA 2.704 57.453 54.840 -0.152 0.000 0.752 81 L CB -0.872 41.056 42.059 -0.219 0.000 0.899 81 L HN 0.278 8.268 8.230 -0.114 0.172 0.433 82 V N 0.330 120.146 119.914 -0.163 0.000 2.223 82 V HA -0.640 3.366 4.120 -0.190 0.000 0.244 82 V C 1.536 177.540 176.094 -0.149 0.000 1.045 82 V CA 4.948 67.154 62.300 -0.156 0.000 1.000 82 V CB -0.486 31.277 31.823 -0.099 0.000 0.635 82 V HN 0.693 8.674 8.190 -0.146 0.121 0.445 83 A N -2.450 120.294 122.820 -0.126 0.000 1.940 83 A HA -0.359 3.855 4.320 -0.177 0.000 0.219 83 A C 1.008 178.521 177.584 -0.119 0.000 1.176 83 A CA 3.119 55.075 52.037 -0.135 0.000 0.631 83 A CB -0.683 18.254 19.000 -0.104 0.000 0.814 83 A HN -0.622 7.464 8.150 -0.106 0.000 0.446 84 K N -3.871 116.473 120.400 -0.095 0.000 2.062 84 K HA -0.150 4.128 4.320 -0.070 0.000 0.205 84 K C 1.506 178.073 176.600 -0.055 0.000 1.051 84 K CA 2.217 58.460 56.287 -0.073 0.000 0.941 84 K CB 0.455 32.914 32.500 -0.067 0.000 0.719 84 K HN -0.171 7.907 8.250 -0.096 0.114 0.440 85 c N -3.461 115.107 118.600 -0.052 0.000 2.563 85 c HA 0.041 4.619 4.570 0.014 0.000 0.268 85 c C 1.272 175.428 174.090 0.109 0.000 1.365 85 c CA -0.209 56.128 56.329 0.012 0.000 1.754 85 c CB -0.680 41.831 42.510 0.001 0.000 1.932 85 c HN 0.139 8.197 8.230 -0.082 0.123 0.536 86 A N 1.833 124.653 122.820 -0.001 0.000 2.916 86 A HA 0.111 4.595 4.320 0.274 0.000 0.254 86 A C -1.139 176.446 177.584 0.001 0.000 1.544 86 A CA -1.116 50.912 52.037 -0.015 0.000 1.224 86 A CB -1.196 17.599 19.000 -0.341 0.000 1.012 86 A HN 0.302 8.276 8.150 -0.083 0.126 0.636 87 V N -1.750 118.210 119.914 0.077 0.000 2.458 87 V HA -0.123 3.959 4.120 -0.064 0.000 0.287 87 V C -0.658 175.472 176.094 0.060 0.000 1.009 87 V CA -0.048 62.256 62.300 0.006 0.000 1.091 87 V CB 0.057 31.876 31.823 -0.007 0.000 0.960 87 V HN -0.722 7.441 8.190 0.120 0.099 0.476 88 K N 7.202 127.607 120.400 0.009 0.000 2.382 88 K HA -0.131 4.373 4.320 0.307 0.000 0.286 88 K C -0.740 175.931 176.600 0.119 0.000 1.062 88 K CA 0.056 56.444 56.287 0.168 0.000 1.000 88 K CB -0.584 32.084 32.500 0.281 0.000 0.954 88 K HN 0.005 8.198 8.250 -0.095 0.000 0.470 89 K N 4.999 125.463 120.400 0.108 0.000 2.419 89 K HA 0.123 4.440 4.320 -0.005 0.000 0.246 89 K C 0.663 177.298 176.600 0.058 0.000 1.037 89 K CA -0.525 55.775 56.287 0.021 0.000 0.982 89 K CB 1.236 33.681 32.500 -0.091 0.000 1.283 89 K HN 0.050 8.399 8.250 0.164 0.000 0.500 90 D N -1.805 118.619 120.400 0.040 0.000 2.310 90 D HA -0.119 4.549 4.640 0.047 0.000 0.212 90 D C -0.376 175.950 176.300 0.043 0.000 0.965 90 D CA 1.471 55.500 54.000 0.048 0.000 0.879 90 D CB -0.129 40.700 40.800 0.048 0.000 0.921 90 D HN 0.298 8.679 8.370 0.018 0.000 0.510 91 T N -3.619 110.964 114.554 0.047 0.000 2.900 91 T HA 0.411 4.747 4.350 -0.023 0.000 0.303 91 T C -1.682 172.991 174.700 -0.045 0.000 1.142 91 T CA -3.248 58.844 62.100 -0.014 0.000 1.007 91 T CB 1.380 70.217 68.868 -0.052 0.000 1.156 91 T HN -0.773 7.460 8.240 0.070 0.049 0.490 92 P HA 0.063 4.521 4.420 0.064 0.000 0.215 92 P C 0.973 177.995 177.300 -0.464 0.000 1.157 92 P CA 2.056 65.055 63.100 -0.170 0.000 0.856 92 P CB 0.594 32.219 31.700 -0.125 0.000 0.786 93 Q N -4.340 114.814 119.800 -1.077 0.000 2.297 93 Q HA -0.359 3.356 4.340 -1.042 0.000 0.208 93 Q C 2.064 177.904 176.000 -0.267 0.000 0.981 93 Q CA 3.249 58.486 55.803 -0.943 0.000 0.876 93 Q CB -1.371 26.888 28.738 -0.797 0.000 0.921 93 Q HN 0.673 8.285 8.270 -1.098 0.000 0.446 94 H N 0.946 119.844 119.070 -0.286 0.000 2.266 94 H HA -0.232 4.229 4.556 -0.157 0.000 0.308 94 H C 2.336 177.513 175.328 -0.252 0.000 1.057 94 H CA 2.638 58.571 56.048 -0.192 0.000 1.330 94 H CB 0.705 30.387 29.762 -0.134 0.000 1.400 94 H HN -0.198 7.850 8.280 -0.146 0.145 0.503 95 S N -0.869 114.757 115.700 -0.123 0.000 2.420 95 S HA -0.428 3.998 4.470 -0.385 -0.186 0.237 95 S C 2.334 176.101 174.600 -1.389 0.000 1.023 95 S CA 2.813 60.744 58.200 -0.449 0.000 0.991 95 S CB 0.094 63.308 63.200 0.024 0.000 0.792 95 S HN -0.522 7.781 8.310 -0.011 0.000 0.488 96 S N 2.488 117.759 115.700 -0.714 0.000 2.353 96 S HA -0.356 3.757 4.470 -0.596 0.000 0.222 96 S C 1.883 176.255 174.600 -0.381 0.000 1.035 96 S CA 2.951 60.862 58.200 -0.481 0.000 1.025 96 S CB -0.273 63.045 63.200 0.198 0.000 0.902 96 S HN 0.075 8.165 8.310 -0.300 0.039 0.440 97 A N 1.628 124.343 122.820 -0.174 0.000 1.940 97 A HA -0.264 4.104 4.320 0.080 0.000 0.219 97 A C 1.406 178.961 177.584 -0.048 0.000 1.176 97 A CA 2.412 54.435 52.037 -0.023 0.000 0.631 97 A CB -0.517 18.494 19.000 0.019 0.000 0.814 97 A HN -0.541 7.527 8.150 -0.136 0.000 0.446 98 D N -2.335 117.922 120.400 -0.239 0.000 2.178 98 D HA -0.236 4.391 4.640 -0.023 0.000 0.201 98 D C 2.230 178.570 176.300 0.066 0.000 0.980 98 D CA 3.937 57.861 54.000 -0.126 0.000 0.842 98 D CB -0.099 40.592 40.800 -0.182 0.000 0.948 98 D HN -0.605 7.434 8.370 -0.379 0.104 0.472 99 F N -1.648 118.373 119.950 0.119 0.000 2.259 99 F HA -0.153 4.384 4.527 0.016 0.000 0.298 99 F C 0.937 176.823 175.800 0.144 0.000 1.088 99 F CA -0.076 57.975 58.000 0.086 0.000 1.358 99 F CB -0.344 38.698 39.000 0.070 0.000 1.040 99 F HN -0.662 7.070 8.300 -0.737 0.126 0.505 100 F N -3.326 116.783 119.950 0.265 0.000 2.798 100 F HA 0.039 4.805 4.527 0.399 0.000 0.291 100 F C -0.989 174.903 175.800 0.154 0.000 1.174 100 F CA -0.595 57.558 58.000 0.256 0.000 1.392 100 F CB -0.632 38.473 39.000 0.174 0.000 0.966 100 F HN -0.674 7.748 8.300 0.369 0.099 0.509 101 K N -0.774 119.842 120.400 0.360 0.000 2.890 101 K HA 0.146 4.593 4.320 0.213 0.000 0.202 101 K C -0.128 176.596 176.600 0.206 0.000 1.592 101 K CA 1.213 57.641 56.287 0.235 0.000 1.197 101 K CB 1.002 33.579 32.500 0.127 0.000 1.913 101 K HN -0.508 7.825 8.250 0.305 0.100 0.550 102 c N 0.212 118.891 118.600 0.133 0.000 2.401 102 c HA -0.165 4.433 4.570 0.047 0.000 0.276 102 c C 0.871 174.966 174.090 0.009 0.000 1.233 102 c CA 2.612 58.975 56.329 0.057 0.000 1.753 102 c CB -0.730 41.801 42.510 0.035 0.000 2.029 102 c HN 0.062 8.374 8.230 0.136 0.000 0.478 103 V N -3.685 116.210 119.914 -0.033 0.000 2.346 103 V HA 0.008 3.986 4.120 -0.237 0.000 0.320 103 V C -1.323 174.605 176.094 -0.277 0.000 1.663 103 V CA 0.482 62.639 62.300 -0.237 0.000 1.667 103 V CB -2.758 28.715 31.823 -0.584 0.000 1.465 103 V HN -0.131 8.071 8.190 0.029 0.006 0.524 104 H N 2.060 121.116 119.070 -0.023 0.000 1.801 104 H HA 0.152 4.726 4.556 0.030 0.000 0.144 104 H C 0.115 175.455 175.328 0.019 0.000 1.031 104 H CA 1.270 57.336 56.048 0.030 0.000 0.932 104 H CB 2.040 31.861 29.762 0.098 0.000 0.732 104 H HN -0.261 7.968 8.280 0.056 0.084 0.326 105 D N 0.671 121.160 120.400 0.149 0.000 3.072 105 D HA 0.183 4.868 4.640 0.074 0.000 0.250 105 D C -0.662 175.655 176.300 0.028 0.000 1.304 105 D CA -1.111 52.935 54.000 0.078 0.000 0.861 105 D CB -0.528 40.315 40.800 0.071 0.000 1.062 105 D HN -0.312 8.160 8.370 0.171 0.000 0.481 106 N N 0.856 119.556 118.700 0.001 0.000 3.298 106 N HA -0.007 4.720 4.740 -0.022 0.000 0.292 106 N C -0.423 175.069 175.510 -0.030 0.000 1.271 106 N CA 0.402 53.435 53.050 -0.028 0.000 1.184 106 N CB -0.470 37.979 38.487 -0.063 0.000 1.452 106 N HN -0.256 8.036 8.380 -0.001 0.087 0.534 107 R N 1.906 122.396 120.500 -0.016 0.000 2.437 107 R HA 0.156 4.480 4.340 -0.027 0.000 0.184 107 R C 0.111 176.402 176.300 -0.015 0.000 0.850 107 R CA 0.041 56.131 56.100 -0.017 0.000 1.073 107 R CB 1.370 31.666 30.300 -0.008 0.000 1.336 107 R HN -0.187 8.021 8.270 -0.006 0.059 0.640 108 S N 0.000 115.695 115.700 -0.008 0.000 2.498 108 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 108 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 108 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 108 S HN 0.000 8.308 8.310 -0.003 0.000 0.517