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 2kaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASYTVKLITP DGESSIECSD DTYILDAAEE AGLDLPYSCR AGACSTCAGK DATA SEQUENCE ITAGSVDQSD QSFLDDDQIE AGYVLTCVAY PTSDCTIETH KEEDLY 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 A HA 0.000 4.215 4.320 -0.175 0.000 0.244 1 A C 0.000 177.453 177.584 -0.219 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 S N 0.045 115.648 115.700 -0.161 0.000 2.563 2 S HA -0.111 4.540 4.470 0.016 -0.171 0.284 2 S C -0.375 174.084 174.600 -0.236 0.000 1.331 2 S CA 0.433 58.576 58.200 -0.095 0.000 1.047 2 S CB 0.624 63.794 63.200 -0.052 0.000 0.859 2 S HN -0.242 7.992 8.310 -0.127 0.000 0.514 3 Y N 4.075 124.381 120.300 0.009 0.000 2.524 3 Y HA 0.151 4.705 4.550 0.007 0.000 0.344 3 Y C -0.625 175.282 175.900 0.012 0.000 1.012 3 Y CA -1.293 56.813 58.100 0.010 0.000 1.068 3 Y CB 4.174 42.641 38.460 0.012 0.000 1.249 3 Y HN 0.538 8.932 8.280 0.189 0.000 0.468 4 T N 4.094 118.760 114.554 0.186 0.000 2.751 4 T HA -0.181 4.213 4.350 0.074 0.000 0.279 4 T C -0.825 173.935 174.700 0.100 0.000 0.941 4 T CA 1.531 63.695 62.100 0.107 0.000 1.192 4 T CB -0.396 68.523 68.868 0.084 0.000 0.883 4 T HN 0.419 8.796 8.240 0.229 0.000 0.534 5 V N 10.168 130.129 119.914 0.078 0.000 2.311 5 V HA 0.130 4.417 4.120 0.063 -0.129 0.275 5 V C -1.913 174.209 176.094 0.048 0.000 1.022 5 V CA -0.913 61.426 62.300 0.064 0.000 0.830 5 V CB 0.750 32.611 31.823 0.064 0.000 1.012 5 V HN 0.928 9.160 8.190 0.070 0.000 0.452 6 K N 7.995 128.420 120.400 0.041 0.000 2.349 6 K HA 0.019 4.481 4.320 0.032 -0.123 0.289 6 K C -1.088 175.532 176.600 0.034 0.000 1.064 6 K CA -0.177 56.130 56.287 0.033 0.000 0.947 6 K CB 0.881 33.397 32.500 0.027 0.000 1.007 6 K HN 0.762 9.036 8.250 0.041 0.000 0.478 7 L N 8.417 129.660 121.223 0.034 0.000 2.321 7 L HA 0.330 4.862 4.340 0.045 -0.166 0.272 7 L C -0.970 175.917 176.870 0.028 0.000 1.050 7 L CA -1.437 53.426 54.840 0.039 0.000 0.893 7 L CB 0.383 42.470 42.059 0.047 0.000 1.272 7 L HN -0.031 8.217 8.230 0.031 0.000 0.435 8 I N 4.987 125.572 120.570 0.025 0.000 2.618 8 I HA -0.073 4.095 4.170 -0.003 0.000 0.284 8 I C -0.725 175.381 176.117 -0.019 0.000 1.146 8 I CA -0.716 60.587 61.300 0.005 0.000 1.425 8 I CB -1.465 36.541 38.000 0.010 0.000 1.383 8 I HN 0.158 8.387 8.210 0.033 0.000 0.562 9 T N 3.507 118.020 114.554 -0.067 0.000 2.900 9 T HA 0.727 4.919 4.350 -0.263 0.000 0.303 9 T C -0.901 173.677 174.700 -0.202 0.000 1.142 9 T CA -2.794 59.196 62.100 -0.183 0.000 1.007 9 T CB 2.542 71.326 68.868 -0.142 0.000 1.156 9 T HN -0.100 8.109 8.240 -0.052 0.000 0.490 10 P HA 0.010 4.349 4.420 -0.135 0.000 0.234 10 P C -0.970 176.251 177.300 -0.131 0.000 1.167 10 P CA 1.736 64.713 63.100 -0.205 0.000 0.763 10 P CB -0.069 31.487 31.700 -0.240 0.000 0.835 11 D N -2.289 118.033 120.400 -0.131 0.000 2.424 11 D HA 0.078 4.686 4.640 -0.053 0.000 0.220 11 D C -0.413 175.860 176.300 -0.045 0.000 1.150 11 D CA -0.329 53.631 54.000 -0.067 0.000 0.831 11 D CB 0.872 41.645 40.800 -0.046 0.000 0.981 11 D HN -0.527 7.658 8.370 -0.181 0.077 0.500 12 G N -0.479 108.291 108.800 -0.051 0.000 2.347 12 G HA2 -0.228 3.717 3.960 -0.026 0.000 0.341 12 G HA3 -0.228 3.720 3.960 -0.021 0.000 0.341 12 G C -3.158 171.726 174.900 -0.028 0.000 1.287 12 G CA -0.286 44.796 45.100 -0.030 0.000 0.984 12 G HN -0.793 7.377 8.290 -0.070 0.078 0.526 13 E N -0.065 120.127 120.200 -0.013 0.000 2.216 13 E HA 0.288 4.632 4.350 -0.009 0.000 0.260 13 E C -0.944 175.658 176.600 0.003 0.000 0.880 13 E CA -0.758 55.638 56.400 -0.006 0.000 0.765 13 E CB 2.298 31.995 29.700 -0.004 0.000 1.174 13 E HN 0.178 8.532 8.360 -0.010 0.000 0.417 14 S N 4.244 119.949 115.700 0.009 0.000 2.739 14 S HA 0.480 4.958 4.470 0.013 0.000 0.306 14 S C -1.580 173.032 174.600 0.020 0.000 1.115 14 S CA -0.765 57.444 58.200 0.015 0.000 0.985 14 S CB 1.472 64.684 63.200 0.020 0.000 1.133 14 S HN -0.014 8.301 8.310 0.009 0.000 0.541 15 S N 0.634 116.348 115.700 0.022 0.000 2.673 15 S HA 0.526 5.166 4.470 0.030 -0.151 0.256 15 S C -0.679 173.938 174.600 0.027 0.000 1.141 15 S CA -0.814 57.402 58.200 0.026 0.000 1.109 15 S CB 0.975 64.189 63.200 0.024 0.000 1.101 15 S HN 0.102 8.425 8.310 0.020 0.000 0.471 16 I N 0.814 121.404 120.570 0.032 0.000 2.676 16 I HA 0.352 4.538 4.170 0.026 0.000 0.309 16 I C -1.718 174.421 176.117 0.037 0.000 0.990 16 I CA -1.782 59.537 61.300 0.031 0.000 1.168 16 I CB 3.013 41.033 38.000 0.033 0.000 1.343 16 I HN -0.041 8.190 8.210 0.036 0.000 0.482 17 E N 2.811 123.029 120.200 0.030 0.000 2.109 17 E HA 0.393 4.954 4.350 0.046 -0.183 0.278 17 E C -0.849 175.772 176.600 0.036 0.000 0.954 17 E CA -0.274 56.145 56.400 0.031 0.000 0.779 17 E CB 0.742 30.447 29.700 0.008 0.000 1.093 17 E HN 0.080 8.454 8.360 0.023 0.000 0.401 18 C N 5.628 124.964 119.300 0.059 0.000 2.435 18 C HA 0.301 4.787 4.460 0.043 0.000 0.333 18 C C -1.259 173.780 174.990 0.080 0.000 1.202 18 C CA -1.972 57.084 59.018 0.062 0.000 1.830 18 C CB 3.423 31.204 27.740 0.070 0.000 2.326 18 C HN 0.130 8.408 8.230 0.080 0.000 0.507 19 S N 2.581 118.317 115.700 0.059 0.000 2.693 19 S HA 0.053 4.569 4.470 0.077 0.000 0.276 19 S C 0.411 175.067 174.600 0.093 0.000 1.192 19 S CA -0.752 57.485 58.200 0.062 0.000 0.994 19 S CB 2.490 65.699 63.200 0.015 0.000 1.012 19 S HN 0.230 8.564 8.310 0.041 0.000 0.550 20 D N 2.109 122.563 120.400 0.090 0.000 2.224 20 D HA -0.140 4.576 4.640 0.127 0.000 0.205 20 D C -0.471 175.825 176.300 -0.006 0.000 0.965 20 D CA 1.984 56.030 54.000 0.077 0.000 0.852 20 D CB 0.128 40.961 40.800 0.054 0.000 0.947 20 D HN 0.328 8.747 8.370 0.082 0.000 0.494 21 D N -1.069 119.295 120.400 -0.059 0.000 2.738 21 D HA 0.188 4.595 4.640 -0.388 0.000 0.246 21 D C -0.889 175.340 176.300 -0.117 0.000 1.270 21 D CA -0.540 53.353 54.000 -0.178 0.000 0.833 21 D CB -0.295 40.410 40.800 -0.159 0.000 1.040 21 D HN 0.063 8.390 8.370 -0.027 0.026 0.487 22 T N -0.789 113.766 114.554 0.002 0.000 2.816 22 T HA 0.140 4.255 4.350 -0.393 0.000 0.299 22 T C -2.231 172.350 174.700 -0.198 0.000 1.230 22 T CA -1.126 60.872 62.100 -0.169 0.000 1.007 22 T CB 2.161 70.989 68.868 -0.067 0.000 1.289 22 T HN -0.684 7.562 8.240 0.153 0.085 0.508 23 Y N -1.155 119.174 120.300 0.048 0.000 2.323 23 Y HA 0.417 5.070 4.550 -0.180 -0.212 0.331 23 Y C 1.895 177.765 175.900 -0.050 0.000 1.092 23 Y CA -1.344 56.707 58.100 -0.082 0.000 1.150 23 Y CB 0.657 39.046 38.460 -0.118 0.000 1.200 23 Y HN 0.358 8.495 8.280 -0.237 0.000 0.472 24 I N 3.008 123.629 120.570 0.084 0.000 2.335 24 I HA -0.486 3.716 4.170 0.053 0.000 0.251 24 I C 1.684 177.823 176.117 0.037 0.000 1.129 24 I CA 4.002 65.333 61.300 0.052 0.000 1.402 24 I CB -0.061 37.962 38.000 0.038 0.000 1.069 24 I HN 0.229 8.476 8.210 0.061 0.000 0.424 25 L N -0.173 121.061 121.223 0.019 0.000 1.976 25 L HA -0.498 3.820 4.340 -0.037 0.000 0.209 25 L C 0.885 177.712 176.870 -0.072 0.000 1.071 25 L CA 4.315 59.121 54.840 -0.056 0.000 0.746 25 L CB -0.517 41.452 42.059 -0.150 0.000 0.890 25 L HN -0.153 8.078 8.230 0.038 0.022 0.432 26 D N -1.478 118.910 120.400 -0.020 0.000 2.133 26 D HA -0.416 4.340 4.640 -0.075 -0.160 0.195 26 D C 1.963 178.265 176.300 0.004 0.000 0.997 26 D CA 3.675 57.671 54.000 -0.007 0.000 0.840 26 D CB -0.193 40.664 40.800 0.096 0.000 0.947 26 D HN 0.102 8.500 8.370 0.047 0.000 0.452 27 A N -2.637 120.198 122.820 0.026 0.000 2.015 27 A HA -0.168 4.164 4.320 0.021 0.000 0.219 27 A C 1.225 178.821 177.584 0.020 0.000 1.163 27 A CA 2.453 54.504 52.037 0.024 0.000 0.646 27 A CB -0.402 18.618 19.000 0.032 0.000 0.806 27 A HN -0.331 7.841 8.150 0.044 0.004 0.448 28 A N -0.253 122.577 122.820 0.017 0.000 1.850 28 A HA -0.298 4.042 4.320 0.034 0.000 0.212 28 A C 1.894 179.495 177.584 0.030 0.000 1.208 28 A CA 2.555 54.609 52.037 0.028 0.000 0.609 28 A CB -0.076 18.947 19.000 0.039 0.000 0.860 28 A HN -0.301 7.690 8.150 0.008 0.165 0.448 29 E N -1.024 119.180 120.200 0.006 0.000 2.160 29 E HA -0.446 3.953 4.350 0.081 0.000 0.195 29 E C 2.292 178.906 176.600 0.023 0.000 0.991 29 E CA 2.725 59.139 56.400 0.024 0.000 0.810 29 E CB -0.581 29.084 29.700 -0.058 0.000 0.742 29 E HN 0.326 8.666 8.360 -0.034 0.000 0.466 30 E N -0.157 120.047 120.200 0.007 0.000 2.153 30 E HA -0.277 4.081 4.350 0.012 0.000 0.194 30 E C 0.823 177.435 176.600 0.019 0.000 0.988 30 E CA 2.120 58.528 56.400 0.012 0.000 0.811 30 E CB -0.071 29.636 29.700 0.010 0.000 0.746 30 E HN -0.228 8.111 8.360 -0.004 0.018 0.466 31 A N -2.991 119.843 122.820 0.023 0.000 2.081 31 A HA 0.070 4.402 4.320 0.020 0.000 0.214 31 A C 0.311 177.912 177.584 0.029 0.000 1.158 31 A CA 0.317 52.368 52.037 0.024 0.000 0.724 31 A CB 1.168 20.182 19.000 0.023 0.000 0.826 31 A HN -0.521 7.511 8.150 0.023 0.132 0.463 32 G N -3.129 105.694 108.800 0.039 0.000 2.151 32 G HA2 -0.239 3.753 3.960 0.054 0.000 0.156 32 G HA3 -0.239 3.743 3.960 0.037 0.000 0.156 32 G C 0.287 175.219 174.900 0.053 0.000 1.017 32 G CA -0.111 45.017 45.100 0.046 0.000 0.686 32 G HN -0.383 7.820 8.290 0.041 0.110 0.503 33 L N -0.755 120.504 121.223 0.061 0.000 2.141 33 L HA -0.123 4.249 4.340 0.054 0.000 0.209 33 L C 0.187 177.111 176.870 0.090 0.000 1.094 33 L CA 1.924 56.804 54.840 0.068 0.000 0.763 33 L CB 0.099 42.199 42.059 0.069 0.000 0.908 33 L HN -0.420 7.741 8.230 0.057 0.103 0.437 34 D N -2.944 117.527 120.400 0.118 0.000 2.828 34 D HA -0.309 4.443 4.640 0.186 0.000 0.241 34 D C -1.184 175.198 176.300 0.137 0.000 1.142 34 D CA 0.750 54.829 54.000 0.131 0.000 0.755 34 D CB -0.437 40.407 40.800 0.072 0.000 1.014 34 D HN -0.208 8.214 8.370 0.122 0.021 0.420 35 L N 1.215 122.563 121.223 0.209 0.000 2.439 35 L HA 0.316 4.758 4.340 0.172 0.000 0.259 35 L C -1.268 175.665 176.870 0.106 0.000 1.129 35 L CA -2.441 52.509 54.840 0.184 0.000 0.803 35 L CB 0.593 42.764 42.059 0.188 0.000 1.161 35 L HN -0.304 8.093 8.230 0.278 0.000 0.462 36 P HA 0.090 4.356 4.420 -0.256 0.000 0.266 36 P C -2.286 174.972 177.300 -0.069 0.000 1.419 36 P CA -0.004 62.987 63.100 -0.182 0.000 1.112 36 P CB -1.788 29.707 31.700 -0.342 0.000 1.438 37 Y N -1.167 119.071 120.300 -0.102 0.000 2.545 37 Y HA 0.490 4.974 4.550 -0.110 0.000 0.348 37 Y C -2.024 173.823 175.900 -0.088 0.000 1.002 37 Y CA -2.422 55.622 58.100 -0.094 0.000 1.039 37 Y CB 2.468 40.884 38.460 -0.073 0.000 1.271 37 Y HN -0.416 7.564 8.280 -0.500 0.000 0.467 38 S N 2.383 118.143 115.700 0.099 0.000 3.472 38 S HA 0.048 4.485 4.470 -0.055 0.000 0.247 38 S C 0.650 175.310 174.600 0.101 0.000 1.084 38 S CA 0.164 58.378 58.200 0.023 0.000 0.795 38 S CB 1.037 64.205 63.200 -0.053 0.000 0.892 38 S HN 0.755 9.145 8.310 0.133 0.000 0.513 39 C N 0.656 119.991 119.300 0.059 0.000 2.485 39 C HA 0.230 4.706 4.460 0.027 0.000 0.278 39 C C 0.568 175.562 174.990 0.006 0.000 1.356 39 C CA -0.332 58.701 59.018 0.026 0.000 1.747 39 C CB 0.750 28.488 27.740 -0.003 0.000 2.001 39 C HN 0.270 8.519 8.230 0.033 0.000 0.501 40 R N -1.102 119.401 120.500 0.005 0.000 3.358 40 R HA -0.424 3.813 4.340 -0.171 0.000 0.248 40 R C -1.411 174.772 176.300 -0.196 0.000 0.981 40 R CA 1.178 57.197 56.100 -0.135 0.000 0.662 40 R CB -3.250 26.912 30.300 -0.230 0.000 1.037 40 R HN 0.303 8.609 8.270 0.060 0.000 0.460 41 A N -2.009 120.704 122.820 -0.179 0.000 1.857 41 A HA 0.154 4.294 4.320 -0.300 0.000 0.198 41 A C -1.337 176.116 177.584 -0.218 0.000 1.775 41 A CA 0.119 52.030 52.037 -0.211 0.000 1.281 41 A CB 2.369 21.304 19.000 -0.109 0.000 1.355 41 A HN -0.590 7.471 8.150 -0.131 0.011 0.417 42 G N -1.989 106.731 108.800 -0.135 0.000 2.565 42 G HA2 -0.132 3.772 3.960 -0.093 0.000 0.229 42 G HA3 -0.132 3.768 3.960 -0.100 0.000 0.229 42 G C -1.297 173.595 174.900 -0.013 0.000 1.242 42 G CA 0.349 45.396 45.100 -0.089 0.000 1.055 42 G HN -0.778 7.450 8.290 -0.104 0.000 0.604 43 A N -1.506 121.320 122.820 0.010 0.000 3.009 43 A HA 0.159 4.552 4.320 0.122 0.000 0.198 43 A C -1.502 176.147 177.584 0.107 0.000 1.289 43 A CA 0.517 52.601 52.037 0.079 0.000 1.343 43 A CB 0.384 19.419 19.000 0.059 0.000 1.180 43 A HN -0.108 8.029 8.150 -0.021 0.000 0.689 44 C N -2.257 117.047 119.300 0.007 0.000 3.276 44 C HA 0.280 4.692 4.460 -0.079 0.000 0.370 44 C C -1.978 172.598 174.990 -0.690 0.000 1.624 44 C CA -1.330 57.562 59.018 -0.209 0.000 1.179 44 C CB 1.960 29.625 27.740 -0.126 0.000 1.909 44 C HN -0.262 7.958 8.230 -0.015 0.000 0.434 45 S N -0.843 114.339 115.700 -0.862 0.000 2.733 45 S HA 0.017 4.105 4.470 -0.638 0.000 0.247 45 S C 1.058 175.460 174.600 -0.330 0.000 1.043 45 S CA 0.963 58.691 58.200 -0.786 0.000 1.066 45 S CB 0.754 63.247 63.200 -1.179 0.000 1.045 45 S HN 0.420 8.378 8.310 -0.587 0.000 0.586 46 T N 4.925 119.330 114.554 -0.248 0.000 2.951 46 T HA -0.094 4.143 4.350 -0.189 0.000 0.268 46 T C 0.528 175.152 174.700 -0.127 0.000 1.073 46 T CA 2.303 64.295 62.100 -0.180 0.000 1.134 46 T CB -0.339 68.427 68.868 -0.171 0.000 0.884 46 T HN 0.159 8.239 8.240 -0.266 0.000 0.479 47 C N -1.385 117.855 119.300 -0.101 0.000 2.594 47 C HA 0.334 4.948 4.460 -0.008 -0.159 0.265 47 C C 0.315 175.285 174.990 -0.033 0.000 1.351 47 C CA -1.506 57.488 59.018 -0.040 0.000 1.744 47 C CB -1.306 26.416 27.740 -0.031 0.000 1.890 47 C HN -0.717 7.401 8.230 -0.136 0.030 0.551 48 A N 0.958 123.741 122.820 -0.061 0.000 2.540 48 A HA -0.203 4.293 4.320 0.024 -0.162 0.239 48 A C -1.179 176.439 177.584 0.057 0.000 1.061 48 A CA 0.528 52.566 52.037 0.002 0.000 0.758 48 A CB 0.313 19.303 19.000 -0.016 0.000 0.991 48 A HN -0.875 7.020 8.150 -0.119 0.183 0.502 49 G N 0.243 109.111 108.800 0.115 0.000 2.707 49 G HA2 0.259 4.395 3.960 0.144 0.000 0.299 49 G HA3 0.259 4.279 3.960 0.101 0.000 0.299 49 G C -1.776 173.228 174.900 0.172 0.000 1.442 49 G CA -0.844 44.338 45.100 0.137 0.000 1.009 49 G HN -0.014 8.299 8.290 0.111 0.044 0.515 50 K N 5.849 126.383 120.400 0.223 0.000 2.402 50 K HA -0.147 4.222 4.320 0.070 -0.007 0.279 50 K C -1.742 174.886 176.600 0.047 0.000 1.082 50 K CA 0.852 57.218 56.287 0.131 0.000 1.080 50 K CB 0.299 32.886 32.500 0.146 0.000 0.899 50 K HN -0.103 8.294 8.250 0.245 0.000 0.469 51 I N 5.959 126.530 120.570 0.003 0.000 2.441 51 I HA 0.249 4.427 4.170 0.013 0.000 0.295 51 I C -1.048 175.054 176.117 -0.025 0.000 0.994 51 I CA -2.212 59.087 61.300 -0.001 0.000 1.144 51 I CB 2.355 40.359 38.000 0.005 0.000 1.314 51 I HN 0.416 8.454 8.210 -0.027 0.156 0.445 52 T N 7.089 121.634 114.554 -0.015 0.000 4.645 52 T HA 0.093 4.427 4.350 -0.027 0.000 0.311 52 T C -1.612 173.080 174.700 -0.013 0.000 0.904 52 T CA 0.991 63.078 62.100 -0.021 0.000 0.907 52 T CB -0.368 68.484 68.868 -0.027 0.000 0.959 52 T HN 0.390 8.627 8.240 -0.005 0.000 0.417 53 A N -0.553 122.262 122.820 -0.010 0.000 2.639 53 A HA 0.267 4.581 4.320 -0.010 0.000 0.221 53 A C -1.385 176.193 177.584 -0.011 0.000 0.879 53 A CA -0.128 51.904 52.037 -0.007 0.000 1.189 53 A CB 1.078 20.078 19.000 -0.001 0.000 1.231 53 A HN 0.072 8.216 8.150 -0.009 0.000 0.457 54 G N -0.863 107.927 108.800 -0.018 0.000 2.649 54 G HA2 0.107 4.043 3.960 -0.039 0.000 0.078 54 G HA3 0.107 4.160 3.960 -0.026 -0.110 0.078 54 G C -1.847 173.034 174.900 -0.033 0.000 1.110 54 G CA 0.565 45.647 45.100 -0.030 0.000 1.269 54 G HN -0.312 7.968 8.290 -0.017 0.000 0.581 55 S N -1.770 113.912 115.700 -0.031 0.000 2.614 55 S HA 0.254 4.716 4.470 -0.013 0.000 0.280 55 S C -2.295 172.301 174.600 -0.007 0.000 1.111 55 S CA -0.181 58.005 58.200 -0.022 0.000 0.847 55 S CB 2.399 65.578 63.200 -0.036 0.000 1.079 55 S HN -0.121 8.172 8.310 -0.029 0.000 0.452 56 V N -5.832 114.091 119.914 0.014 0.000 3.226 56 V HA 0.401 4.704 4.120 0.051 -0.153 0.304 56 V C -2.160 173.975 176.094 0.068 0.000 1.336 56 V CA -1.582 60.744 62.300 0.042 0.000 1.066 56 V CB 3.350 35.192 31.823 0.033 0.000 1.087 56 V HN -0.096 8.102 8.190 0.012 0.000 0.451 57 D N 0.435 120.909 120.400 0.123 0.000 2.469 57 D HA 0.252 4.963 4.640 0.119 0.000 0.251 57 D C -1.119 175.286 176.300 0.175 0.000 1.173 57 D CA -0.236 53.870 54.000 0.177 0.000 0.882 57 D CB 1.225 42.181 40.800 0.259 0.000 1.129 57 D HN 0.192 8.636 8.370 0.136 0.007 0.549 58 Q N 1.852 121.716 119.800 0.107 0.000 2.851 58 Q HA 0.380 4.906 4.340 0.033 -0.166 0.331 58 Q C -0.512 175.548 176.000 0.100 0.000 0.979 58 Q CA -0.615 55.230 55.803 0.070 0.000 0.955 58 Q CB -0.437 28.323 28.738 0.036 0.000 1.298 58 Q HN 0.316 8.642 8.270 0.093 0.000 0.432 59 S N 1.026 116.818 115.700 0.154 0.000 2.614 59 S HA 0.049 4.576 4.470 0.094 0.000 0.230 59 S C -0.312 174.364 174.600 0.127 0.000 0.952 59 S CA 0.515 58.790 58.200 0.126 0.000 0.949 59 S CB -0.102 63.172 63.200 0.123 0.000 0.786 59 S HN -0.143 8.306 8.310 0.232 0.000 0.478 60 D N -0.689 119.791 120.400 0.132 0.000 2.473 60 D HA 0.124 4.830 4.640 0.110 0.000 0.230 60 D C -0.818 175.524 176.300 0.071 0.000 1.097 60 D CA 0.485 54.555 54.000 0.116 0.000 0.861 60 D CB 1.185 42.084 40.800 0.165 0.000 1.114 60 D HN 0.148 8.499 8.370 0.125 0.094 0.500 61 Q N -1.476 118.360 119.800 0.060 0.000 2.539 61 Q HA -0.146 4.218 4.340 0.041 0.000 0.268 61 Q C -0.129 175.916 176.000 0.075 0.000 1.109 61 Q CA 0.624 56.463 55.803 0.060 0.000 0.968 61 Q CB 0.128 28.909 28.738 0.072 0.000 1.309 61 Q HN -0.247 8.061 8.270 0.064 0.000 0.497 62 S N -1.795 113.965 115.700 0.100 0.000 3.093 62 S HA 0.005 4.512 4.470 0.062 0.000 0.251 62 S C -1.515 173.158 174.600 0.122 0.000 0.905 62 S CA 0.387 58.639 58.200 0.086 0.000 1.124 62 S CB 0.738 63.975 63.200 0.063 0.000 1.124 62 S HN 0.375 8.760 8.310 0.124 0.000 0.574 63 F N 0.393 120.345 119.950 0.002 0.000 2.522 63 F HA 0.050 4.571 4.527 -0.009 0.000 0.275 63 F C -1.200 174.597 175.800 -0.005 0.000 0.890 63 F CA 0.554 58.551 58.000 -0.003 0.000 1.157 63 F CB 1.419 40.420 39.000 0.002 0.000 1.117 63 F HN -0.425 8.022 8.300 0.246 0.000 0.787 64 L N -1.127 120.300 121.223 0.340 0.000 2.473 64 L HA -0.227 4.245 4.340 0.219 0.000 0.265 64 L C -0.766 176.136 176.870 0.053 0.000 1.243 64 L CA 0.226 55.190 54.840 0.206 0.000 0.822 64 L CB 0.191 42.380 42.059 0.218 0.000 1.101 64 L HN -0.410 8.065 8.230 0.408 0.000 0.507 65 D N -2.071 118.349 120.400 0.033 0.000 3.195 65 D HA 0.144 4.783 4.640 -0.001 0.000 0.245 65 D C -0.291 176.021 176.300 0.021 0.000 1.462 65 D CA 1.300 55.303 54.000 0.004 0.000 1.259 65 D CB 2.297 43.080 40.800 -0.029 0.000 1.199 65 D HN 0.150 8.556 8.370 0.060 0.000 0.345 66 D N -2.952 117.464 120.400 0.026 0.000 1.769 66 D HA 0.015 4.671 4.640 0.027 0.000 0.521 66 D C 0.706 177.024 176.300 0.029 0.000 0.976 66 D CA 1.413 55.427 54.000 0.024 0.000 1.053 66 D CB 1.365 42.172 40.800 0.012 0.000 1.746 66 D HN -0.246 8.141 8.370 0.028 0.000 0.532 67 D N 0.061 120.481 120.400 0.033 0.000 2.149 67 D HA -0.140 4.514 4.640 0.023 0.000 0.201 67 D C 2.008 178.351 176.300 0.072 0.000 0.972 67 D CA 2.562 56.586 54.000 0.040 0.000 0.835 67 D CB 0.065 40.889 40.800 0.039 0.000 0.966 67 D HN -0.034 8.352 8.370 0.027 0.000 0.476 68 Q N -1.521 118.352 119.800 0.122 0.000 2.020 68 Q HA -0.225 4.327 4.340 0.353 0.000 0.202 68 Q C 2.196 178.283 176.000 0.146 0.000 0.982 68 Q CA 3.018 58.964 55.803 0.239 0.000 0.838 68 Q CB -0.594 28.311 28.738 0.277 0.000 0.899 68 Q HN 0.458 8.788 8.270 0.101 0.000 0.423 69 I N -1.585 119.042 120.570 0.095 0.000 2.264 69 I HA -0.371 3.980 4.170 0.056 -0.148 0.248 69 I C 1.920 178.021 176.117 -0.027 0.000 1.111 69 I CA 2.916 64.241 61.300 0.042 0.000 1.382 69 I CB -0.400 37.627 38.000 0.046 0.000 1.060 69 I HN -0.278 7.993 8.210 0.101 0.000 0.418 70 E N -1.203 118.982 120.200 -0.025 0.000 2.085 70 E HA -0.350 3.977 4.350 -0.040 0.000 0.194 70 E C 1.491 178.022 176.600 -0.116 0.000 0.994 70 E CA 2.813 59.183 56.400 -0.050 0.000 0.801 70 E CB -0.081 29.603 29.700 -0.027 0.000 0.743 70 E HN -0.551 7.797 8.360 0.004 0.015 0.453 71 A N -3.523 119.179 122.820 -0.197 0.000 1.933 71 A HA -0.111 4.063 4.320 -0.244 0.000 0.218 71 A C 0.745 178.053 177.584 -0.459 0.000 1.175 71 A CA 1.640 53.449 52.037 -0.381 0.000 0.628 71 A CB 0.527 19.134 19.000 -0.654 0.000 0.814 71 A HN -0.483 7.575 8.150 -0.144 0.006 0.444 72 G N -4.872 103.678 108.800 -0.416 0.000 2.485 72 G HA2 -0.127 3.751 3.960 -0.137 0.000 0.181 72 G HA3 -0.127 3.764 3.960 -0.248 -0.081 0.181 72 G C 0.039 174.849 174.900 -0.150 0.000 0.999 72 G CA -0.494 44.455 45.100 -0.252 0.000 0.721 72 G HN -0.682 7.293 8.290 -0.348 0.106 0.486 73 Y N 3.278 123.595 120.300 0.028 0.000 2.784 73 Y HA -0.211 4.363 4.550 0.023 -0.010 0.355 73 Y C -1.048 174.866 175.900 0.023 0.000 1.198 73 Y CA 0.111 58.227 58.100 0.027 0.000 1.588 73 Y CB -1.902 36.579 38.460 0.035 0.000 1.220 73 Y HN -0.697 7.145 8.280 -0.729 0.000 0.517 74 V N -1.142 118.859 119.914 0.145 0.000 2.384 74 V HA 0.380 4.550 4.120 0.083 0.000 0.287 74 V C -1.115 175.010 176.094 0.052 0.000 1.020 74 V CA -2.285 60.063 62.300 0.080 0.000 0.850 74 V CB 2.164 34.016 31.823 0.047 0.000 0.987 74 V HN 0.261 8.463 8.190 0.148 0.077 0.436 75 L N 7.680 128.920 121.223 0.027 0.000 2.638 75 L HA -0.023 4.290 4.340 -0.022 0.014 0.273 75 L C 1.062 177.914 176.870 -0.030 0.000 1.147 75 L CA 0.145 54.976 54.840 -0.015 0.000 0.941 75 L CB -1.392 40.649 42.059 -0.030 0.000 1.251 75 L HN 0.649 8.904 8.230 0.041 0.000 0.479 76 T N 2.859 117.401 114.554 -0.019 0.000 2.962 76 T HA -0.237 4.108 4.350 -0.008 0.000 0.270 76 T C 0.769 175.438 174.700 -0.051 0.000 1.088 76 T CA 3.084 65.174 62.100 -0.016 0.000 1.127 76 T CB -0.484 68.390 68.868 0.010 0.000 0.883 76 T HN 0.540 8.650 8.240 -0.009 0.125 0.493 77 C N -3.827 115.414 119.300 -0.099 0.000 2.539 77 C HA -0.129 4.205 4.460 -0.209 0.000 0.271 77 C C -0.702 174.087 174.990 -0.335 0.000 1.412 77 C CA -0.316 58.581 59.018 -0.202 0.000 1.729 77 C CB -2.103 25.528 27.740 -0.182 0.000 1.739 77 C HN 0.135 8.273 8.230 -0.079 0.045 0.570 78 V N -6.979 112.818 119.914 -0.196 0.000 3.829 78 V HA 0.304 4.312 4.120 -0.187 0.000 0.578 78 V C -2.547 173.414 176.094 -0.221 0.000 1.802 78 V CA -1.270 60.913 62.300 -0.195 0.000 2.505 78 V CB -0.353 31.374 31.823 -0.160 0.000 1.157 78 V HN -0.480 7.436 8.190 -0.124 0.200 0.649 79 A N -0.212 122.480 122.820 -0.212 0.000 2.342 79 A HA 0.490 4.828 4.320 -0.209 -0.143 0.323 79 A C -2.106 175.293 177.584 -0.308 0.000 1.125 79 A CA -1.850 50.056 52.037 -0.219 0.000 0.785 79 A CB 3.164 22.127 19.000 -0.061 0.000 1.221 79 A HN -0.612 7.484 8.150 -0.091 0.000 0.463 80 Y N 1.419 121.757 120.300 0.063 0.000 2.721 80 Y HA 0.647 5.358 4.550 0.000 -0.160 0.328 80 Y C -1.488 174.419 175.900 0.012 0.000 1.003 80 Y CA -4.043 54.068 58.100 0.018 0.000 1.275 80 Y CB 0.670 39.129 38.460 -0.002 0.000 1.097 80 Y HN -0.218 8.014 8.280 -0.012 0.041 0.514 81 P HA 0.235 4.880 4.420 0.045 -0.198 0.259 81 P C -0.399 176.938 177.300 0.060 0.000 1.635 81 P CA -0.439 62.706 63.100 0.074 0.000 1.199 81 P CB -0.838 30.905 31.700 0.071 0.000 1.850 82 T N 0.875 115.442 114.554 0.021 0.000 2.822 82 T HA -0.297 4.185 4.350 0.045 -0.104 0.270 82 T C -0.027 174.520 174.700 -0.256 0.000 1.064 82 T CA 2.075 64.157 62.100 -0.030 0.000 1.131 82 T CB 0.187 69.030 68.868 -0.042 0.000 0.858 82 T HN 0.026 8.268 8.240 0.035 0.020 0.483 83 S N -1.108 114.372 115.700 -0.367 0.000 2.705 83 S HA 0.188 3.446 4.470 -2.020 0.000 0.280 83 S C -2.360 172.035 174.600 -0.342 0.000 1.174 83 S CA -1.238 56.456 58.200 -0.843 0.000 0.823 83 S CB 2.513 65.315 63.200 -0.663 0.000 1.162 83 S HN -0.816 7.344 8.310 -0.186 0.038 0.487 84 D N -0.850 119.401 120.400 -0.248 0.000 2.506 84 D HA -0.146 4.701 4.640 0.092 -0.152 0.234 84 D C -0.070 176.215 176.300 -0.024 0.000 1.143 84 D CA 1.260 55.260 54.000 0.000 0.000 0.871 84 D CB 0.311 41.144 40.800 0.055 0.000 1.190 84 D HN 0.010 8.124 8.370 -0.426 0.000 0.459 85 C N -2.625 116.683 119.300 0.014 0.000 3.321 85 C HA 0.467 5.118 4.460 -0.004 -0.193 0.329 85 C C -1.643 173.360 174.990 0.021 0.000 1.394 85 C CA -2.326 56.697 59.018 0.008 0.000 1.291 85 C CB 3.061 30.805 27.740 0.006 0.000 1.606 85 C HN -0.032 8.222 8.230 0.040 0.000 0.463 86 T N 2.546 117.110 114.554 0.018 0.000 3.317 86 T HA 0.198 4.742 4.350 0.027 -0.177 0.361 86 T C -0.583 174.134 174.700 0.027 0.000 1.499 86 T CA -0.153 61.960 62.100 0.022 0.000 1.529 86 T CB -0.059 68.819 68.868 0.017 0.000 0.997 86 T HN 0.022 8.269 8.240 0.011 0.000 0.624 87 I N 5.859 126.450 120.570 0.035 0.000 2.598 87 I HA -0.270 3.926 4.170 0.044 0.000 0.284 87 I C -1.214 174.936 176.117 0.055 0.000 1.140 87 I CA 0.731 62.058 61.300 0.046 0.000 1.420 87 I CB 0.227 38.257 38.000 0.050 0.000 1.387 87 I HN -0.109 8.123 8.210 0.036 0.000 0.553 88 E N 8.387 128.627 120.200 0.067 0.000 1.986 88 E HA 0.279 4.664 4.350 0.059 0.000 0.264 88 E C -0.135 176.532 176.600 0.112 0.000 1.023 88 E CA -1.132 55.314 56.400 0.076 0.000 0.834 88 E CB -0.214 29.530 29.700 0.073 0.000 1.111 88 E HN 0.369 8.650 8.360 0.069 0.120 0.417 89 T N 2.833 117.462 114.554 0.126 0.000 2.680 89 T HA -0.130 4.310 4.350 0.151 0.000 0.314 89 T C 0.069 174.944 174.700 0.291 0.000 1.045 89 T CA 1.059 63.281 62.100 0.204 0.000 1.025 89 T CB 0.599 69.641 68.868 0.289 0.000 1.000 89 T HN -0.358 7.942 8.240 0.100 0.000 0.535 90 H N -4.258 114.817 119.070 0.008 0.000 2.750 90 H HA -0.242 4.298 4.556 -0.026 0.000 0.327 90 H C -0.992 174.334 175.328 -0.002 0.000 1.199 90 H CA 1.930 57.974 56.048 -0.008 0.000 1.149 90 H CB -2.758 27.001 29.762 -0.004 0.000 1.543 90 H HN 0.454 8.826 8.280 0.154 0.000 0.427 91 K N -1.319 119.113 120.400 0.054 0.000 3.350 91 K HA 0.289 4.622 4.320 0.022 0.000 0.167 91 K C -1.816 174.678 176.600 -0.177 0.000 1.058 91 K CA -1.076 55.221 56.287 0.016 0.000 0.783 91 K CB 0.568 33.166 32.500 0.164 0.000 0.872 91 K HN -0.150 8.109 8.250 0.015 0.000 0.561 92 E N -0.582 119.515 120.200 -0.171 0.000 2.421 92 E HA 0.025 4.176 4.350 -0.331 0.000 0.209 92 E C 0.970 177.507 176.600 -0.105 0.000 0.871 92 E CA 0.910 57.187 56.400 -0.204 0.000 1.064 92 E CB -0.360 29.247 29.700 -0.156 0.000 1.075 92 E HN -0.160 8.131 8.360 -0.115 0.000 0.513 93 E N 1.095 121.248 120.200 -0.079 0.000 2.267 93 E HA -0.256 4.116 4.350 0.036 0.000 0.197 93 E C 0.849 177.454 176.600 0.008 0.000 0.998 93 E CA 2.132 58.526 56.400 -0.009 0.000 0.830 93 E CB -0.751 28.933 29.700 -0.026 0.000 0.751 93 E HN 0.211 8.514 8.360 -0.095 0.000 0.491 94 D N -2.323 118.023 120.400 -0.090 0.000 2.158 94 D HA -0.256 4.388 4.640 0.006 0.000 0.197 94 D C 0.846 177.124 176.300 -0.038 0.000 0.995 94 D CA 2.376 56.332 54.000 -0.073 0.000 0.846 94 D CB 0.052 40.754 40.800 -0.164 0.000 0.941 94 D HN 0.140 8.369 8.370 -0.162 0.044 0.456 95 L N -2.403 118.776 121.223 -0.074 0.000 1.993 95 L HA -0.228 4.107 4.340 -0.009 0.000 0.206 95 L C 1.552 178.415 176.870 -0.012 0.000 1.074 95 L CA 1.512 56.335 54.840 -0.029 0.000 0.746 95 L CB -0.052 41.989 42.059 -0.028 0.000 0.896 95 L HN -0.625 7.505 8.230 -0.144 0.014 0.435 96 Y N 0.000 120.301 120.300 0.002 0.000 2.660 96 Y HA 0.000 4.572 4.550 0.036 0.000 0.201 96 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 96 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 96 Y HN 0.000 8.504 8.280 0.374 0.000 0.758