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 1tbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDPVDPNIEP WNHPGSQPKT ACNRCHCKKC CYHCQVCFIT KGLGISYGRK DATA SEQUENCE KRRQRRRPSQ GGQTHQDPIP KQPSSQPRGD PTGPKE 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 4.295 4.340 -0.075 0.000 0.249 1 L C 0.000 176.811 176.870 -0.098 0.000 1.165 1 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 1 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 2 D N -0.784 119.541 120.400 -0.124 0.000 2.803 2 D HA -0.274 4.529 4.640 -0.120 -0.235 0.233 2 D C -1.264 174.996 176.300 -0.066 0.000 1.182 2 D CA 0.784 54.716 54.000 -0.113 0.000 0.726 2 D CB 0.085 40.804 40.800 -0.136 0.000 0.987 2 D HN 0.133 8.415 8.370 -0.147 0.000 0.412 3 P HA -0.045 4.358 4.420 -0.027 0.000 0.200 3 P C 0.001 177.290 177.300 -0.018 0.000 1.204 3 P CA 0.846 63.931 63.100 -0.025 0.000 0.886 3 P CB 0.740 32.432 31.700 -0.012 0.000 0.718 4 V N -0.747 119.164 119.914 -0.005 0.000 2.283 4 V HA -0.321 3.797 4.120 -0.004 0.000 0.243 4 V C -0.041 176.048 176.094 -0.010 0.000 1.039 4 V CA 2.409 64.709 62.300 -0.001 0.000 1.016 4 V CB 0.309 32.141 31.823 0.015 0.000 0.650 4 V HN 0.375 8.566 8.190 0.003 0.000 0.449 5 D N -6.878 113.519 120.400 -0.006 0.000 2.474 5 D HA 0.207 4.825 4.640 -0.037 0.000 0.108 5 D C -2.508 173.783 176.300 -0.016 0.000 1.491 5 D CA 0.712 54.700 54.000 -0.020 0.000 1.401 5 D CB 0.702 41.490 40.800 -0.019 0.000 2.273 5 D HN -0.144 8.231 8.370 0.007 0.000 0.229 6 P HA 0.302 4.864 4.420 0.026 -0.126 0.310 6 P C -0.949 176.397 177.300 0.077 0.000 1.309 6 P CA -1.347 61.819 63.100 0.109 0.000 0.769 6 P CB 2.308 34.206 31.700 0.331 0.000 1.327 7 N N -2.140 116.619 118.700 0.098 0.000 2.109 7 N HA -0.109 4.645 4.740 0.024 0.000 0.188 7 N C 0.571 176.129 175.510 0.080 0.000 1.034 7 N CA 2.879 55.966 53.050 0.061 0.000 0.846 7 N CB 0.615 39.139 38.487 0.061 0.000 1.010 7 N HN -0.149 8.254 8.380 0.151 0.068 0.425 8 I N -8.167 112.474 120.570 0.118 0.000 3.994 8 I HA 0.194 4.416 4.170 0.087 0.000 0.323 8 I C -1.785 174.422 176.117 0.151 0.000 1.501 8 I CA -1.737 59.628 61.300 0.109 0.000 1.112 8 I CB 0.407 38.461 38.000 0.090 0.000 1.254 8 I HN -0.394 7.908 8.210 0.153 0.000 0.495 9 E N -0.602 119.731 120.200 0.221 0.000 2.291 9 E HA -0.196 4.442 4.350 0.481 0.000 0.181 9 E C -1.917 174.859 176.600 0.293 0.000 1.480 9 E CA 0.409 57.002 56.400 0.321 0.000 0.674 9 E CB -1.132 28.691 29.700 0.205 0.000 1.108 9 E HN 0.167 8.663 8.360 0.228 0.000 0.357 10 P HA 0.082 4.564 4.420 0.103 0.000 0.236 10 P C -1.574 175.524 177.300 -0.336 0.000 1.749 10 P CA -0.578 62.522 63.100 -0.000 0.000 0.994 10 P CB 0.154 31.836 31.700 -0.030 0.000 1.599 11 W N -0.752 120.516 121.300 -0.052 0.000 2.564 11 W HA 0.132 4.693 4.660 -0.165 0.000 0.414 11 W C -2.025 174.482 176.519 -0.020 0.000 0.700 11 W CA -0.586 56.750 57.345 -0.015 0.000 2.430 11 W CB -0.528 28.991 29.460 0.097 0.000 1.529 11 W HN -0.452 7.904 8.180 0.450 0.094 0.795 12 N N -3.829 114.794 118.700 -0.128 0.000 2.710 12 N HA 0.077 4.857 4.740 -0.072 -0.083 0.244 12 N C -1.356 174.198 175.510 0.073 0.000 1.321 12 N CA -0.668 52.364 53.050 -0.029 0.000 0.758 12 N CB 1.522 40.054 38.487 0.075 0.000 1.284 12 N HN -0.993 7.073 8.380 -0.390 0.080 0.530 13 H N 1.366 120.447 119.070 0.017 0.000 2.710 13 H HA 0.356 4.915 4.556 0.004 0.000 0.361 13 H C -1.467 173.858 175.328 -0.006 0.000 1.175 13 H CA -2.705 53.345 56.048 0.002 0.000 1.206 13 H CB 2.946 32.705 29.762 -0.006 0.000 1.750 13 H HN -0.590 7.666 8.280 -0.040 0.000 0.553 14 P HA 0.029 4.477 4.420 0.047 0.000 0.235 14 P C -0.559 176.770 177.300 0.048 0.000 1.177 14 P CA 0.496 63.630 63.100 0.057 0.000 0.785 14 P CB 0.745 32.462 31.700 0.028 0.000 0.885 15 G N -2.674 106.166 108.800 0.066 0.000 2.160 15 G HA2 -0.377 3.619 3.960 0.060 0.000 0.251 15 G HA3 -0.377 3.609 3.960 0.043 0.000 0.251 15 G C -1.251 173.657 174.900 0.014 0.000 1.008 15 G CA 0.598 45.725 45.100 0.045 0.000 0.724 15 G HN 0.335 8.638 8.290 0.099 0.047 0.514 16 S N -4.558 111.141 115.700 -0.002 0.000 2.760 16 S HA 0.122 4.585 4.470 -0.012 0.000 0.263 16 S C -1.311 173.271 174.600 -0.031 0.000 1.007 16 S CA 0.473 58.664 58.200 -0.014 0.000 1.358 16 S CB 1.067 64.263 63.200 -0.006 0.000 1.228 16 S HN -0.294 7.983 8.310 -0.003 0.031 0.684 17 Q N 0.032 119.800 119.800 -0.053 0.000 2.379 17 Q HA 0.282 4.639 4.340 -0.057 -0.051 0.184 17 Q C -1.586 174.342 176.000 -0.120 0.000 0.663 17 Q CA 2.005 57.764 55.803 -0.073 0.000 0.870 17 Q CB 0.038 28.738 28.738 -0.063 0.000 1.238 17 Q HN -0.319 7.916 8.270 -0.058 0.000 0.475 18 P HA -0.101 4.174 4.420 -0.241 0.000 0.230 18 P C -1.228 175.935 177.300 -0.229 0.000 1.158 18 P CA 1.549 64.451 63.100 -0.330 0.000 0.769 18 P CB -0.050 31.152 31.700 -0.830 0.000 0.807 19 K N -9.285 111.032 120.400 -0.139 0.000 2.644 19 K HA 0.289 4.577 4.320 -0.053 0.000 0.198 19 K C -1.135 175.440 176.600 -0.042 0.000 1.113 19 K CA -0.026 56.226 56.287 -0.059 0.000 1.073 19 K CB 0.166 32.664 32.500 -0.003 0.000 0.811 19 K HN -0.385 7.731 8.250 -0.129 0.057 0.508 20 T N 0.361 114.883 114.554 -0.053 0.000 3.367 20 T HA 0.080 4.409 4.350 -0.035 0.000 0.273 20 T C -1.180 173.493 174.700 -0.045 0.000 0.879 20 T CA 1.524 63.600 62.100 -0.040 0.000 0.952 20 T CB 2.398 71.249 68.868 -0.028 0.000 1.236 20 T HN -0.434 7.647 8.240 -0.072 0.116 0.532 21 A N 3.945 126.734 122.820 -0.051 0.000 3.046 21 A HA -0.064 4.233 4.320 -0.038 0.000 0.259 21 A C -0.369 177.184 177.584 -0.053 0.000 1.843 21 A CA -0.119 51.891 52.037 -0.046 0.000 1.451 21 A CB -2.320 16.652 19.000 -0.046 0.000 1.025 21 A HN -0.410 7.579 8.150 -0.058 0.125 0.625 22 C N -1.748 117.518 119.300 -0.056 0.000 4.114 22 C HA -0.457 3.959 4.460 -0.074 0.000 0.300 22 C C -1.236 173.704 174.990 -0.083 0.000 1.423 22 C CA 0.827 59.805 59.018 -0.067 0.000 2.034 22 C CB -1.712 25.997 27.740 -0.052 0.000 1.299 22 C HN 0.503 8.633 8.230 -0.051 0.068 0.727 23 N N -1.866 116.780 118.700 -0.089 0.000 2.318 23 N HA -0.123 4.574 4.740 -0.070 0.000 0.283 23 N C 0.419 175.844 175.510 -0.141 0.000 1.306 23 N CA 0.110 53.106 53.050 -0.090 0.000 0.941 23 N CB 0.415 38.849 38.487 -0.087 0.000 1.059 23 N HN -0.567 7.750 8.380 -0.083 0.013 0.496 24 R N -0.552 119.894 120.500 -0.089 0.000 2.171 24 R HA -0.366 3.962 4.340 -0.019 0.000 0.232 24 R C 0.996 176.840 176.300 -0.760 0.000 1.116 24 R CA 2.221 58.229 56.100 -0.153 0.000 0.901 24 R CB -0.314 30.147 30.300 0.268 0.000 0.850 24 R HN 0.259 8.511 8.270 -0.030 0.000 0.431 25 C N -0.967 118.177 119.300 -0.260 0.000 4.545 25 C HA -0.346 4.072 4.460 -0.070 0.000 0.300 25 C C -1.352 173.554 174.990 -0.141 0.000 1.337 25 C CA 0.491 59.388 59.018 -0.201 0.000 2.032 25 C CB -1.955 25.638 27.740 -0.245 0.000 1.236 25 C HN 0.249 8.574 8.230 -0.061 -0.132 0.774 26 H N -6.980 112.080 119.070 -0.017 0.000 2.577 26 H HA 0.174 4.716 4.556 -0.024 0.000 0.172 26 H C -0.305 174.990 175.328 -0.056 0.000 0.975 26 H CA 0.443 56.473 56.048 -0.029 0.000 0.772 26 H CB 0.252 29.996 29.762 -0.031 0.000 0.762 26 H HN 0.081 8.576 8.280 0.358 0.000 0.514 27 C N -1.321 118.074 119.300 0.158 0.000 3.336 27 C HA 0.162 4.490 4.460 -0.221 0.000 0.291 27 C C -0.110 174.885 174.990 0.009 0.000 1.363 27 C CA -0.738 58.222 59.018 -0.097 0.000 1.737 27 C CB 1.089 28.712 27.740 -0.195 0.000 2.274 27 C HN -0.041 8.482 8.230 0.488 0.000 0.663 28 K N 2.314 122.807 120.400 0.155 0.000 2.211 28 K HA -0.113 4.359 4.320 0.254 0.000 0.201 28 K C -0.647 176.129 176.600 0.294 0.000 1.052 28 K CA 2.604 59.020 56.287 0.214 0.000 0.973 28 K CB 0.507 33.083 32.500 0.127 0.000 0.766 28 K HN 0.132 8.492 8.250 0.184 0.000 0.466 29 K N -2.641 117.890 120.400 0.218 0.000 2.618 29 K HA 0.168 4.613 4.320 0.209 0.000 0.207 29 K C -0.166 176.555 176.600 0.201 0.000 1.058 29 K CA -0.016 56.388 56.287 0.196 0.000 1.086 29 K CB -1.624 30.934 32.500 0.096 0.000 0.827 29 K HN -0.108 8.237 8.250 0.158 0.000 0.481 30 C N 3.892 123.307 119.300 0.193 0.000 3.585 30 C HA -0.096 4.389 4.460 0.040 0.000 0.575 30 C C -0.153 174.968 174.990 0.219 0.000 1.068 30 C CA -0.493 58.553 59.018 0.048 0.000 1.113 30 C CB -2.108 25.485 27.740 -0.246 0.000 1.381 30 C HN 0.406 8.690 8.230 0.195 0.064 0.635 31 C N 2.472 121.906 119.300 0.223 0.000 2.532 31 C HA -0.346 4.160 4.460 0.077 0.000 0.197 31 C C -1.497 173.643 174.990 0.251 0.000 1.372 31 C CA 0.915 60.024 59.018 0.152 0.000 2.504 31 C CB -2.094 25.684 27.740 0.064 0.000 1.577 31 C HN 0.205 8.457 8.230 0.165 0.077 0.329 32 Y N 0.065 120.343 120.300 -0.037 0.000 3.034 32 Y HA 0.096 4.698 4.550 0.087 0.000 0.235 32 Y C -1.596 174.389 175.900 0.141 0.000 0.928 32 Y CA -2.491 55.645 58.100 0.060 0.000 1.130 32 Y CB 0.074 38.585 38.460 0.085 0.000 1.239 32 Y HN -0.375 8.052 8.280 0.245 0.000 0.667 33 H N -2.084 116.818 119.070 -0.280 0.000 3.366 33 H HA -0.409 4.034 4.556 -0.187 0.000 0.233 33 H C -1.066 173.958 175.328 -0.506 0.000 1.102 33 H CA 2.151 58.012 56.048 -0.311 0.000 1.184 33 H CB -0.824 28.795 29.762 -0.238 0.000 1.216 33 H HN 0.161 8.176 8.280 -0.443 0.000 0.317 34 C N -3.208 115.556 119.300 -0.893 0.000 3.165 34 C HA -0.333 3.491 4.460 -1.061 0.000 0.279 34 C C -0.478 174.126 174.990 -0.642 0.000 1.188 34 C CA 0.622 59.150 59.018 -0.816 0.000 2.448 34 C CB -0.934 26.631 27.740 -0.291 0.000 1.516 34 C HN 0.117 7.554 8.230 -1.177 0.087 0.491 35 Q N -1.028 118.298 119.800 -0.790 0.000 2.165 35 Q HA -0.032 4.148 4.340 -0.266 0.000 0.197 35 Q C 0.104 175.883 176.000 -0.368 0.000 0.952 35 Q CA 0.334 55.861 55.803 -0.460 0.000 0.848 35 Q CB 1.043 29.449 28.738 -0.552 0.000 0.931 35 Q HN 0.399 7.768 8.270 -1.501 0.000 0.470 36 V N -0.529 119.371 119.914 -0.024 0.000 6.125 36 V HA -0.348 3.852 4.120 0.133 0.000 0.281 36 V C -0.567 175.551 176.094 0.040 0.000 0.591 36 V CA 0.039 62.328 62.300 -0.019 0.000 0.617 36 V CB -2.125 29.527 31.823 -0.285 0.000 0.336 36 V HN -0.376 7.979 8.190 0.275 0.000 0.650 37 C N -0.751 118.695 119.300 0.244 0.000 1.885 37 C HA -0.405 4.237 4.460 0.305 0.000 0.228 37 C C -1.300 173.955 174.990 0.441 0.000 0.901 37 C CA 1.021 60.211 59.018 0.287 0.000 3.117 37 C CB -1.703 26.124 27.740 0.146 0.000 1.789 37 C HN 0.086 8.498 8.230 0.303 0.000 0.274 38 F N 2.397 122.479 119.950 0.220 0.000 3.430 38 F HA 0.430 5.187 4.527 0.384 0.000 0.299 38 F C -0.717 175.177 175.800 0.157 0.000 1.472 38 F CA -1.782 56.413 58.000 0.325 0.000 1.004 38 F CB 0.509 39.854 39.000 0.576 0.000 1.708 38 F HN -0.750 8.016 8.300 0.776 0.000 0.435 39 I N -6.062 114.145 120.570 -0.605 0.000 2.361 39 I HA -0.041 4.141 4.170 -0.292 -0.187 0.251 39 I C -0.413 175.223 176.117 -0.803 0.000 1.133 39 I CA 2.428 63.381 61.300 -0.579 0.000 1.413 39 I CB 0.113 37.877 38.000 -0.392 0.000 1.073 39 I HN 0.151 8.211 8.210 -0.250 0.000 0.424 40 T N -1.177 112.518 114.554 -1.431 0.000 2.829 40 T HA 0.259 4.215 4.350 -0.656 0.000 0.280 40 T C 0.704 175.119 174.700 -0.475 0.000 0.999 40 T CA -0.999 60.541 62.100 -0.933 0.000 0.983 40 T CB 2.788 70.769 68.868 -1.478 0.000 0.968 40 T HN -0.591 5.924 8.240 -2.852 0.013 0.446 41 K N 6.858 127.118 120.400 -0.234 0.000 2.362 41 K HA -0.193 4.141 4.320 0.025 0.000 0.200 41 K C 0.921 177.573 176.600 0.087 0.000 1.046 41 K CA 1.728 57.997 56.287 -0.029 0.000 0.952 41 K CB -0.920 31.553 32.500 -0.045 0.000 0.753 41 K HN 0.450 8.538 8.250 -0.270 0.000 0.466 42 G N -3.568 105.283 108.800 0.086 0.000 2.586 42 G HA2 -0.130 3.933 3.960 0.171 0.000 0.215 42 G HA3 -0.130 4.007 3.960 0.295 0.000 0.215 42 G C -0.498 174.651 174.900 0.415 0.000 1.128 42 G CA -0.199 45.044 45.100 0.239 0.000 0.774 42 G HN -0.360 7.845 8.290 -0.073 0.042 0.543 43 L N -3.747 117.826 121.223 0.584 0.000 3.730 43 L HA -0.448 4.393 4.340 0.835 0.000 0.410 43 L C -0.256 177.011 176.870 0.662 0.000 1.234 43 L CA -0.028 55.251 54.840 0.731 0.000 0.911 43 L CB -2.413 39.967 42.059 0.534 0.000 1.942 43 L HN -0.733 7.724 8.230 0.528 0.090 0.860 44 G N -5.132 104.210 108.800 0.903 0.000 2.258 44 G HA2 -0.417 3.896 3.960 0.589 0.000 0.274 44 G HA3 -0.417 3.588 3.960 0.075 0.000 0.274 44 G C 0.649 175.666 174.900 0.196 0.000 1.021 44 G CA 1.241 46.621 45.100 0.467 0.000 0.798 44 G HN 0.215 9.355 8.290 1.417 0.000 0.507 45 I N -4.457 116.317 120.570 0.339 0.000 2.163 45 I HA -0.218 4.137 4.170 0.308 0.000 0.240 45 I C -0.157 176.016 176.117 0.095 0.000 1.081 45 I CA 1.936 63.385 61.300 0.250 0.000 1.353 45 I CB 0.517 38.669 38.000 0.254 0.000 1.054 45 I HN -0.696 7.771 8.210 0.492 0.037 0.407 46 S N -4.700 111.019 115.700 0.032 0.000 2.946 46 S HA 0.079 4.448 4.470 -0.168 0.000 0.194 46 S C -0.215 174.340 174.600 -0.075 0.000 0.773 46 S CA -0.367 57.789 58.200 -0.073 0.000 1.082 46 S CB -0.327 62.885 63.200 0.019 0.000 1.393 46 S HN -0.402 7.996 8.310 0.147 0.000 0.551 47 Y N -0.177 120.160 120.300 0.063 0.000 2.457 47 Y HA 0.363 4.934 4.550 0.036 0.000 0.292 47 Y C 0.382 176.299 175.900 0.027 0.000 1.125 47 Y CA 2.329 60.455 58.100 0.044 0.000 1.254 47 Y CB -0.214 38.276 38.460 0.050 0.000 1.012 47 Y HN 0.030 8.173 8.280 -0.227 0.000 0.555 48 G N 0.349 108.801 108.800 -0.580 0.000 2.720 48 G HA2 -0.225 3.585 3.960 -0.250 0.000 0.207 48 G HA3 -0.225 3.721 3.960 -0.022 0.000 0.207 48 G C -1.739 173.014 174.900 -0.246 0.000 1.068 48 G CA -0.721 44.227 45.100 -0.253 0.000 1.077 48 G HN -0.407 7.135 8.290 -1.200 0.028 0.597 49 R N 1.265 121.452 120.500 -0.522 0.000 2.738 49 R HA -0.038 4.510 4.340 0.346 0.000 0.268 49 R C 0.620 176.921 176.300 0.001 0.000 1.062 49 R CA 0.546 56.603 56.100 -0.072 0.000 1.158 49 R CB 1.051 31.268 30.300 -0.139 0.000 1.046 49 R HN -0.171 7.671 8.270 -0.713 0.000 0.493 50 K N 0.946 121.386 120.400 0.068 0.000 2.402 50 K HA 0.155 4.472 4.320 -0.006 0.000 0.203 50 K C 0.524 177.116 176.600 -0.013 0.000 1.077 50 K CA -0.268 56.028 56.287 0.016 0.000 1.051 50 K CB 0.440 32.959 32.500 0.032 0.000 0.907 50 K HN 0.559 8.896 8.250 0.143 0.000 0.554 51 K N -1.721 118.669 120.400 -0.018 0.000 5.503 51 K HA -0.457 3.807 4.320 -0.093 0.000 0.447 51 K C 0.839 177.389 176.600 -0.083 0.000 0.396 51 K CA 3.382 59.628 56.287 -0.068 0.000 1.904 51 K CB -1.069 31.390 32.500 -0.067 0.000 0.786 51 K HN 0.377 8.640 8.250 0.021 0.000 0.639 52 R N -1.568 118.898 120.500 -0.057 0.000 2.316 52 R HA -0.070 4.223 4.340 -0.079 0.000 0.202 52 R C 1.531 177.790 176.300 -0.068 0.000 1.029 52 R CA 0.749 56.811 56.100 -0.064 0.000 1.018 52 R CB -0.744 29.532 30.300 -0.041 0.000 0.888 52 R HN 0.006 8.149 8.270 -0.040 0.103 0.471 53 R N -3.011 117.459 120.500 -0.051 0.000 2.200 53 R HA -0.223 4.094 4.340 -0.038 0.000 0.234 53 R C 1.035 177.274 176.300 -0.102 0.000 1.127 53 R CA 2.086 58.159 56.100 -0.045 0.000 0.989 53 R CB -1.818 28.494 30.300 0.021 0.000 0.869 53 R HN 0.111 8.288 8.270 -0.031 0.074 0.459 54 Q N -1.311 118.380 119.800 -0.181 0.000 2.119 54 Q HA -0.145 3.984 4.340 -0.352 0.000 0.201 54 Q C 0.569 176.464 176.000 -0.176 0.000 0.972 54 Q CA 1.488 57.118 55.803 -0.288 0.000 0.847 54 Q CB 0.352 28.840 28.738 -0.417 0.000 0.903 54 Q HN -0.672 7.445 8.270 -0.176 0.048 0.433 55 R N -4.264 116.162 120.500 -0.123 0.000 3.758 55 R HA -0.405 3.898 4.340 -0.063 0.000 0.299 55 R C -0.999 175.262 176.300 -0.065 0.000 1.182 55 R CA 1.489 57.544 56.100 -0.076 0.000 0.809 55 R CB -1.797 28.469 30.300 -0.057 0.000 1.249 55 R HN -0.238 7.866 8.270 -0.124 0.092 0.497 56 R N -5.881 114.566 120.500 -0.088 0.000 2.452 56 R HA 0.124 4.453 4.340 -0.019 0.000 0.361 56 R C -0.688 175.588 176.300 -0.039 0.000 0.918 56 R CA -1.122 54.952 56.100 -0.042 0.000 1.080 56 R CB 0.433 30.721 30.300 -0.019 0.000 1.471 56 R HN -0.389 7.767 8.270 -0.130 0.036 0.633 57 R N 2.077 122.538 120.500 -0.066 0.000 2.103 57 R HA -0.215 4.069 4.340 -0.093 0.000 0.242 57 R C -0.798 175.510 176.300 0.014 0.000 1.142 57 R CA 3.392 59.461 56.100 -0.052 0.000 0.960 57 R CB -1.964 28.301 30.300 -0.058 0.000 0.858 57 R HN 0.372 8.598 8.270 -0.073 0.000 0.439 58 P HA -0.040 4.393 4.420 0.022 0.000 0.226 58 P C -0.336 176.989 177.300 0.042 0.000 1.153 58 P CA 0.848 63.962 63.100 0.023 0.000 0.777 58 P CB -0.260 31.446 31.700 0.010 0.000 0.794 59 S N 1.535 117.274 115.700 0.065 0.000 2.416 59 S HA -0.009 4.487 4.470 0.043 0.000 0.302 59 S C -0.563 174.096 174.600 0.098 0.000 1.120 59 S CA 1.451 59.697 58.200 0.078 0.000 1.067 59 S CB -0.338 62.918 63.200 0.094 0.000 1.057 59 S HN -0.396 7.779 8.310 0.060 0.171 0.518 60 Q N 3.473 123.281 119.800 0.012 0.000 2.013 60 Q HA 0.154 4.342 4.340 -0.254 0.000 0.233 60 Q C -0.580 175.371 176.000 -0.081 0.000 0.834 60 Q CA -0.629 55.126 55.803 -0.079 0.000 1.040 60 Q CB 2.621 31.365 28.738 0.011 0.000 1.248 60 Q HN -0.390 7.886 8.270 0.011 0.000 0.425 61 G N -0.646 108.121 108.800 -0.054 0.000 2.916 61 G HA2 -0.126 3.817 3.960 -0.029 0.000 0.280 61 G HA3 -0.126 3.822 3.960 -0.021 0.000 0.280 61 G C -0.061 174.810 174.900 -0.049 0.000 0.758 61 G CA -0.049 45.029 45.100 -0.036 0.000 1.993 61 G HN -0.090 8.177 8.290 -0.039 0.000 0.564 62 G N 5.290 114.053 108.800 -0.061 0.000 2.132 62 G HA2 -0.341 3.595 3.960 -0.040 0.000 0.228 62 G HA3 -0.341 3.600 3.960 -0.031 0.000 0.228 62 G C 0.764 175.607 174.900 -0.096 0.000 1.000 62 G CA -0.231 44.837 45.100 -0.053 0.000 0.693 62 G HN -0.019 8.200 8.290 -0.063 0.033 0.515 63 Q N -0.944 118.731 119.800 -0.210 0.000 2.311 63 Q HA -0.116 4.072 4.340 -0.253 0.000 0.203 63 Q C 0.888 176.696 176.000 -0.320 0.000 0.954 63 Q CA 0.942 56.501 55.803 -0.407 0.000 0.885 63 Q CB 0.149 28.280 28.738 -1.012 0.000 0.963 63 Q HN -0.644 7.353 8.270 -0.209 0.147 0.471 64 T N -2.261 112.187 114.554 -0.176 0.000 3.795 64 T HA -0.435 3.913 4.350 -0.004 0.000 0.370 64 T C -1.260 173.466 174.700 0.043 0.000 0.761 64 T CA 1.459 63.538 62.100 -0.034 0.000 1.923 64 T CB -1.588 67.294 68.868 0.024 0.000 1.795 64 T HN 0.153 8.265 8.240 -0.162 0.032 0.762 65 H N -2.659 116.462 119.070 0.085 0.000 2.639 65 H HA -0.115 4.613 4.556 0.286 0.000 0.373 65 H C -0.173 175.254 175.328 0.166 0.000 1.372 65 H CA 0.611 56.772 56.048 0.189 0.000 1.448 65 H CB 1.413 31.269 29.762 0.156 0.000 1.544 65 H HN -0.137 8.131 8.280 -0.026 -0.003 0.615 66 Q N 0.024 120.079 119.800 0.424 0.000 2.580 66 Q HA 0.041 4.467 4.340 0.144 0.000 0.239 66 Q C 0.227 176.338 176.000 0.184 0.000 0.873 66 Q CA 1.733 57.674 55.803 0.231 0.000 0.951 66 Q CB 1.090 29.921 28.738 0.156 0.000 1.172 66 Q HN 0.402 9.087 8.270 0.692 0.000 0.616 67 D N -1.231 119.297 120.400 0.213 0.000 2.120 67 D HA -0.091 4.578 4.640 0.048 0.000 0.202 67 D C -0.279 176.020 176.300 -0.001 0.000 0.972 67 D CA 2.208 56.231 54.000 0.040 0.000 0.837 67 D CB -0.570 40.175 40.800 -0.091 0.000 0.989 67 D HN 0.035 8.649 8.370 0.407 0.000 0.469 68 P HA -0.090 4.313 4.420 -0.029 0.000 0.221 68 P C -1.104 176.234 177.300 0.063 0.000 1.155 68 P CA 1.393 64.492 63.100 -0.003 0.000 0.812 68 P CB 0.460 32.141 31.700 -0.031 0.000 0.801 69 I N -9.396 111.244 120.570 0.117 0.000 3.061 69 I HA 0.561 4.769 4.170 0.063 0.000 0.341 69 I C -1.851 174.312 176.117 0.078 0.000 1.457 69 I CA -3.813 57.542 61.300 0.092 0.000 0.921 69 I CB 0.485 38.548 38.000 0.105 0.000 1.845 69 I HN -0.630 7.681 8.210 0.169 0.000 0.535 70 P HA -0.035 4.418 4.420 0.055 0.000 0.234 70 P C 0.358 177.677 177.300 0.031 0.000 1.167 70 P CA 1.116 64.244 63.100 0.047 0.000 0.763 70 P CB -0.055 31.665 31.700 0.034 0.000 0.835 71 K N -2.933 117.485 120.400 0.030 0.000 2.032 71 K HA -0.232 4.097 4.320 0.016 0.000 0.209 71 K C 0.124 176.736 176.600 0.020 0.000 1.048 71 K CA 2.305 58.605 56.287 0.021 0.000 0.927 71 K CB 0.160 32.672 32.500 0.020 0.000 0.712 71 K HN 0.464 8.650 8.250 0.036 0.086 0.441 72 Q N -7.415 112.400 119.800 0.025 0.000 2.894 72 Q HA 0.229 4.581 4.340 0.019 0.000 0.328 72 Q C -2.663 173.352 176.000 0.026 0.000 0.807 72 Q CA -1.786 54.030 55.803 0.021 0.000 0.831 72 Q CB -0.659 28.088 28.738 0.015 0.000 1.389 72 Q HN -0.716 7.572 8.270 0.031 0.000 0.489 73 P HA -0.166 4.271 4.420 0.028 0.000 0.215 73 P C -0.415 176.893 177.300 0.013 0.000 1.157 73 P CA 0.932 64.045 63.100 0.021 0.000 0.863 73 P CB 0.620 32.330 31.700 0.016 0.000 0.787 74 S N -2.033 113.673 115.700 0.010 0.000 3.336 74 S HA -0.389 4.136 4.470 0.005 -0.052 0.857 74 S C 0.012 174.610 174.600 -0.004 0.000 1.137 74 S CA 0.739 58.941 58.200 0.005 0.000 1.047 74 S CB 0.018 63.223 63.200 0.009 0.000 0.728 74 S HN -0.210 8.107 8.310 0.011 0.000 0.266 75 S N 1.221 116.918 115.700 -0.005 0.000 3.587 75 S HA -0.411 4.055 4.470 -0.006 0.000 0.337 75 S C -0.549 174.048 174.600 -0.006 0.000 1.119 75 S CA 1.983 60.178 58.200 -0.009 0.000 0.976 75 S CB -0.237 62.951 63.200 -0.021 0.000 0.922 75 S HN 0.691 9.000 8.310 -0.002 0.000 0.503 76 Q N -2.368 117.432 119.800 -0.001 0.000 2.477 76 Q HA 0.378 4.897 4.340 0.002 -0.177 0.197 76 Q C -1.652 174.350 176.000 0.003 0.000 0.706 76 Q CA 1.297 57.102 55.803 0.002 0.000 0.900 76 Q CB 0.525 29.266 28.738 0.006 0.000 1.285 76 Q HN 0.082 8.327 8.270 0.000 0.025 0.504 77 P HA -0.052 4.425 4.420 0.003 -0.055 0.229 77 P C -0.080 177.221 177.300 0.002 0.000 1.160 77 P CA 1.751 64.853 63.100 0.003 0.000 0.777 77 P CB 0.182 31.884 31.700 0.004 0.000 0.814 78 R N -3.266 117.236 120.500 0.002 0.000 2.549 78 R HA 0.197 4.538 4.340 0.002 0.000 0.361 78 R C -0.345 175.955 176.300 0.001 0.000 0.969 78 R CA -0.206 55.895 56.100 0.002 0.000 1.158 78 R CB 0.709 31.010 30.300 0.002 0.000 1.456 78 R HN -0.104 8.129 8.270 0.002 0.038 0.540 79 G N -0.898 107.902 108.800 0.000 0.000 3.069 79 G HA2 0.135 4.095 3.960 -0.001 0.000 0.205 79 G HA3 0.135 4.093 3.960 -0.003 0.000 0.205 79 G C -1.266 173.634 174.900 -0.000 0.000 1.771 79 G CA -0.377 44.722 45.100 -0.001 0.000 0.739 79 G HN -0.488 7.748 8.290 0.000 0.054 0.784 80 D N 2.220 122.620 120.400 -0.001 0.000 2.350 80 D HA 0.202 4.843 4.640 0.001 0.000 0.249 80 D C -1.525 174.776 176.300 0.002 0.000 1.119 80 D CA -1.238 52.763 54.000 0.001 0.000 0.886 80 D CB 0.688 41.488 40.800 0.001 0.000 1.195 80 D HN -0.441 7.927 8.370 -0.003 0.000 0.437 81 P HA 0.114 4.535 4.420 0.003 0.000 0.263 81 P C -0.632 176.670 177.300 0.004 0.000 1.601 81 P CA -0.125 62.977 63.100 0.003 0.000 1.161 81 P CB -0.496 31.205 31.700 0.002 0.000 1.730 82 T N 1.753 116.310 114.554 0.005 0.000 2.732 82 T HA -0.201 4.154 4.350 0.008 0.000 0.261 82 T C 0.019 174.722 174.700 0.004 0.000 1.040 82 T CA 1.794 63.898 62.100 0.007 0.000 1.145 82 T CB 0.530 69.404 68.868 0.010 0.000 0.866 82 T HN -0.028 8.215 8.240 0.005 0.000 0.427 83 G N -0.114 108.687 108.800 0.003 0.000 3.178 83 G HA2 0.064 4.024 3.960 -0.000 0.000 0.134 83 G HA3 0.064 4.023 3.960 -0.001 0.000 0.134 83 G C -2.516 172.384 174.900 -0.000 0.000 1.143 83 G CA 0.544 45.644 45.100 0.000 0.000 1.487 83 G HN -0.300 7.992 8.290 0.003 0.000 0.711 84 P HA 0.311 4.731 4.420 -0.001 0.000 0.266 84 P C -0.598 176.702 177.300 0.001 0.000 1.381 84 P CA 0.119 63.218 63.100 -0.001 0.000 0.940 84 P CB -0.180 31.518 31.700 -0.003 0.000 1.435 85 K N -2.184 118.218 120.400 0.003 0.000 2.444 85 K HA 0.068 4.391 4.320 0.004 0.000 0.193 85 K C 0.072 176.675 176.600 0.004 0.000 1.024 85 K CA -1.207 55.083 56.287 0.004 0.000 1.077 85 K CB -0.595 31.909 32.500 0.007 0.000 0.833 85 K HN 0.253 8.428 8.250 0.003 0.076 0.517 86 E N 0.000 120.201 120.200 0.002 0.000 2.725 86 E HA 0.000 4.351 4.350 0.002 0.000 0.291 86 E CA 0.000 56.401 56.400 0.002 0.000 0.976 86 E CB 0.000 29.701 29.700 0.001 0.000 0.812 86 E HN 0.000 8.299 8.360 0.002 0.062 0.440