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 1dox_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 4.329 4.320 0.016 0.000 0.244 1 A C 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.112 52.037 0.126 0.000 0.836 1 A CB 0.000 19.238 19.000 0.396 0.000 0.831 2 S N 1.366 116.878 115.700 -0.315 0.000 2.554 2 S HA -0.014 3.780 4.470 -1.127 0.000 0.227 2 S C -0.990 172.777 174.600 -1.389 0.000 1.050 2 S CA -0.643 57.029 58.200 -0.880 0.000 0.927 2 S CB 1.280 64.256 63.200 -0.373 0.000 0.859 2 S HN 0.035 8.178 8.310 -0.113 0.099 0.494 3 Y N -4.769 115.726 120.300 0.325 0.000 2.852 3 Y HA -0.256 4.546 4.550 0.440 0.012 0.158 3 Y C -1.397 174.570 175.900 0.112 0.000 1.687 3 Y CA 0.037 58.297 58.100 0.265 0.000 1.064 3 Y CB -3.242 35.249 38.460 0.052 0.000 1.658 3 Y HN -0.316 8.201 8.280 0.276 -0.071 0.321 4 T N -1.477 113.154 114.554 0.128 0.000 3.367 4 T HA 0.003 4.393 4.350 0.098 0.019 0.273 4 T C -0.747 173.991 174.700 0.063 0.000 0.879 4 T CA 0.291 62.433 62.100 0.071 0.000 0.952 4 T CB 2.568 71.434 68.868 -0.004 0.000 1.236 4 T HN 0.137 8.414 8.240 0.155 0.056 0.532 5 V N 2.505 122.459 119.914 0.067 0.000 3.840 5 V HA -0.356 3.784 4.120 0.032 0.000 0.300 5 V C 0.316 176.439 176.094 0.049 0.000 1.124 5 V CA 0.890 63.220 62.300 0.051 0.000 1.229 5 V CB -0.118 31.739 31.823 0.057 0.000 1.114 5 V HN -0.311 7.916 8.190 0.077 0.009 0.491 6 K N 2.183 122.604 120.400 0.035 0.000 2.402 6 K HA -0.099 4.228 4.320 0.012 0.000 0.285 6 K C -1.434 175.183 176.600 0.030 0.000 1.054 6 K CA 1.072 57.372 56.287 0.022 0.000 1.001 6 K CB -0.361 32.148 32.500 0.015 0.000 0.946 6 K HN 0.418 8.687 8.250 0.031 0.000 0.473 7 L N 4.404 125.639 121.223 0.019 0.000 2.455 7 L HA 0.359 4.720 4.340 0.035 0.000 0.264 7 L C -2.718 174.151 176.870 -0.000 0.000 0.968 7 L CA -0.950 53.904 54.840 0.024 0.000 0.827 7 L CB 4.506 46.586 42.059 0.036 0.000 1.317 7 L HN 0.188 8.423 8.230 0.009 0.000 0.407 8 I N 3.351 123.926 120.570 0.008 0.000 2.743 8 I HA 0.774 5.151 4.170 -0.018 -0.219 0.292 8 I C -1.921 174.206 176.117 0.017 0.000 1.343 8 I CA -0.454 60.842 61.300 -0.007 0.000 1.038 8 I CB 4.621 42.568 38.000 -0.088 0.000 1.311 8 I HN -0.208 8.019 8.210 0.028 0.000 0.426 9 T N 2.699 117.236 114.554 -0.028 0.000 2.618 9 T HA 0.539 4.920 4.350 -0.049 -0.061 0.286 9 T C -1.716 172.905 174.700 -0.133 0.000 1.027 9 T CA -3.017 59.048 62.100 -0.058 0.000 1.063 9 T CB 1.269 70.114 68.868 -0.037 0.000 1.440 9 T HN -0.093 8.124 8.240 -0.039 0.000 0.505 10 P HA -0.213 4.076 4.420 -0.219 0.000 0.218 10 P C -0.507 176.728 177.300 -0.108 0.000 1.147 10 P CA 1.906 64.920 63.100 -0.143 0.000 0.827 10 P CB 0.064 31.717 31.700 -0.078 0.000 0.778 11 D N -1.313 119.045 120.400 -0.069 0.000 2.741 11 D HA 0.055 4.693 4.640 -0.004 0.000 0.233 11 D C 1.173 177.463 176.300 -0.017 0.000 1.160 11 D CA -1.924 52.060 54.000 -0.027 0.000 1.003 11 D CB -0.917 39.870 40.800 -0.022 0.000 1.064 11 D HN -0.456 7.824 8.370 -0.067 0.049 0.503 12 G N 3.042 111.830 108.800 -0.020 0.000 3.475 12 G HA2 -0.584 3.375 3.960 -0.057 0.000 0.670 12 G HA3 -0.584 3.551 3.960 0.291 0.000 0.670 12 G C -1.039 173.882 174.900 0.035 0.000 0.911 12 G CA 1.261 46.403 45.100 0.070 0.000 0.746 12 G HN -0.367 7.814 8.290 -0.063 0.071 1.236 13 E N 2.816 123.051 120.200 0.057 0.000 2.558 13 E HA -0.285 4.051 4.350 -0.023 0.000 0.255 13 E C -0.693 175.910 176.600 0.004 0.000 0.968 13 E CA 1.300 57.706 56.400 0.009 0.000 0.939 13 E CB 0.432 30.142 29.700 0.017 0.000 0.921 13 E HN -0.055 8.373 8.360 0.113 0.000 0.477 14 S N 5.474 121.173 115.700 -0.003 0.000 2.575 14 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 14 S C -2.255 172.356 174.600 0.018 0.000 1.139 14 S CA -1.546 56.654 58.200 0.001 0.000 0.954 14 S CB 2.567 65.762 63.200 -0.008 0.000 1.054 14 S HN 0.609 8.912 8.310 -0.011 0.000 0.483 15 S N 7.068 122.790 115.700 0.035 0.000 2.456 15 S HA 0.909 5.761 4.470 0.056 -0.348 0.316 15 S C -0.961 173.708 174.600 0.114 0.000 1.089 15 S CA -1.813 56.428 58.200 0.067 0.000 1.101 15 S CB 1.538 64.783 63.200 0.075 0.000 0.995 15 S HN -0.056 8.272 8.310 0.029 0.000 0.468 16 I N -0.066 120.590 120.570 0.145 0.000 2.692 16 I HA 0.310 4.594 4.170 0.352 0.098 0.293 16 I C -2.013 174.277 176.117 0.288 0.000 1.200 16 I CA -1.054 60.421 61.300 0.292 0.000 1.036 16 I CB 2.515 40.684 38.000 0.281 0.000 1.258 16 I HN 0.351 8.520 8.210 0.114 0.109 0.421 17 E N 2.195 122.581 120.200 0.309 0.000 3.640 17 E HA 0.303 4.774 4.350 0.065 -0.082 0.157 17 E C 0.073 176.647 176.600 -0.042 0.000 0.974 17 E CA -0.572 55.875 56.400 0.079 0.000 1.465 17 E CB -0.393 29.312 29.700 0.009 0.000 1.098 17 E HN 0.442 9.139 8.360 0.473 -0.054 0.414 18 C N 3.249 122.432 119.300 -0.195 0.000 2.367 18 C HA -0.516 3.857 4.460 -0.241 -0.058 0.266 18 C C 1.061 175.905 174.990 -0.243 0.000 1.108 18 C CA 5.114 63.830 59.018 -0.504 0.000 1.845 18 C CB -0.461 26.546 27.740 -1.223 0.000 2.155 18 C HN 0.456 8.650 8.230 -0.061 0.000 0.446 19 S N -3.460 112.122 115.700 -0.195 0.000 3.419 19 S HA -0.345 4.113 4.470 -0.110 -0.054 0.350 19 S C -1.496 173.024 174.600 -0.132 0.000 1.128 19 S CA 1.781 59.904 58.200 -0.129 0.000 0.999 19 S CB -0.336 62.804 63.200 -0.099 0.000 0.923 19 S HN 0.057 8.229 8.310 -0.202 0.017 0.522 20 D N -1.697 118.598 120.400 -0.174 0.000 3.784 20 D HA 0.081 4.644 4.640 -0.129 0.000 0.261 20 D C -2.167 174.033 176.300 -0.167 0.000 1.391 20 D CA 0.014 53.928 54.000 -0.143 0.000 0.797 20 D CB 0.681 41.425 40.800 -0.093 0.000 1.391 20 D HN -0.496 7.697 8.370 -0.237 0.035 0.734 21 D N -2.937 117.352 120.400 -0.185 0.000 7.496 21 D HA -0.409 4.437 4.640 -0.152 -0.297 0.252 21 D C -0.678 175.503 176.300 -0.200 0.000 2.088 21 D CA 1.124 55.028 54.000 -0.159 0.000 1.915 21 D CB -0.517 40.220 40.800 -0.104 0.000 0.793 21 D HN -0.097 8.049 8.370 -0.183 0.115 0.499 22 T N -1.556 112.899 114.554 -0.165 0.000 2.609 22 T HA -0.275 3.823 4.350 -0.419 0.000 0.257 22 T C -0.361 174.313 174.700 -0.044 0.000 1.032 22 T CA 0.701 62.693 62.100 -0.180 0.000 1.244 22 T CB -0.239 68.633 68.868 0.008 0.000 1.003 22 T HN -0.004 8.171 8.240 -0.109 0.000 0.507 23 Y N 2.476 122.826 120.300 0.084 0.000 2.993 23 Y HA -0.286 4.317 4.550 0.090 0.000 0.340 23 Y C 1.088 177.043 175.900 0.092 0.000 1.273 23 Y CA -0.365 57.788 58.100 0.089 0.000 1.545 23 Y CB -0.739 37.775 38.460 0.090 0.000 1.275 23 Y HN -0.228 7.127 8.280 -1.542 0.000 0.617 24 I N 1.975 122.713 120.570 0.280 0.000 2.071 24 I HA -0.496 3.811 4.170 0.228 0.000 0.214 24 I C 2.309 178.528 176.117 0.170 0.000 1.020 24 I CA 3.356 64.781 61.300 0.209 0.000 1.334 24 I CB 0.235 38.324 38.000 0.149 0.000 1.073 24 I HN 0.324 8.685 8.210 0.251 0.000 0.388 25 L N -1.591 119.696 121.223 0.107 0.000 2.093 25 L HA -0.381 3.998 4.340 0.065 0.000 0.208 25 L C 1.105 177.979 176.870 0.007 0.000 1.085 25 L CA 3.372 58.243 54.840 0.052 0.000 0.755 25 L CB -0.368 41.699 42.059 0.013 0.000 0.904 25 L HN -0.248 8.040 8.230 0.096 0.000 0.435 26 D N -1.237 119.134 120.400 -0.048 0.000 2.120 26 D HA -0.379 4.110 4.640 -0.252 0.000 0.191 26 D C 1.690 177.871 176.300 -0.198 0.000 0.994 26 D CA 3.460 57.291 54.000 -0.281 0.000 0.838 26 D CB -0.574 39.788 40.800 -0.731 0.000 0.976 26 D HN -0.224 8.149 8.370 0.005 0.000 0.447 27 A N -1.459 121.399 122.820 0.063 0.000 2.131 27 A HA -0.226 4.494 4.320 0.220 -0.268 0.220 27 A C 1.557 179.222 177.584 0.135 0.000 1.158 27 A CA 2.484 54.685 52.037 0.274 0.000 0.665 27 A CB -0.776 18.532 19.000 0.514 0.000 0.795 27 A HN -0.515 7.839 8.150 0.340 0.000 0.460 28 A N -1.455 121.424 122.820 0.098 0.000 1.902 28 A HA -0.378 3.995 4.320 0.088 0.000 0.217 28 A C 1.741 179.345 177.584 0.033 0.000 1.181 28 A CA 2.778 54.857 52.037 0.071 0.000 0.623 28 A CB -0.841 18.198 19.000 0.065 0.000 0.818 28 A HN -0.371 7.731 8.150 0.098 0.106 0.443 29 E N -3.446 116.752 120.200 -0.003 0.000 2.233 29 E HA -0.356 4.062 4.350 -0.016 -0.078 0.199 29 E C 2.534 179.134 176.600 0.000 0.000 1.004 29 E CA 2.941 59.330 56.400 -0.018 0.000 0.819 29 E CB -0.653 29.015 29.700 -0.054 0.000 0.738 29 E HN -0.057 8.188 8.360 -0.024 0.101 0.478 30 E N -0.565 119.648 120.200 0.022 0.000 2.046 30 E HA -0.228 4.139 4.350 0.028 0.000 0.190 30 E C 1.841 178.464 176.600 0.039 0.000 0.982 30 E CA 2.217 58.641 56.400 0.040 0.000 0.800 30 E CB -0.268 29.478 29.700 0.077 0.000 0.756 30 E HN -0.457 7.750 8.360 0.028 0.170 0.449 31 A N -3.029 119.822 122.820 0.051 0.000 2.093 31 A HA -0.244 4.289 4.320 0.051 -0.182 0.222 31 A C 0.126 177.727 177.584 0.028 0.000 1.162 31 A CA 1.857 53.923 52.037 0.048 0.000 0.655 31 A CB 0.258 19.296 19.000 0.062 0.000 0.805 31 A HN -0.328 7.773 8.150 0.063 0.086 0.461 32 G N -6.440 102.370 108.800 0.017 0.000 2.223 32 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.200 32 G HA3 -0.168 3.794 3.960 0.003 0.000 0.200 32 G C -1.188 173.712 174.900 -0.000 0.000 1.061 32 G CA -0.406 44.696 45.100 0.002 0.000 0.790 32 G HN -0.421 7.768 8.290 0.019 0.113 0.498 33 L N -8.019 113.203 121.223 -0.001 0.000 4.092 33 L HA -0.417 3.918 4.340 -0.008 0.000 0.473 33 L C -0.397 176.473 176.870 0.000 0.000 1.078 33 L CA 1.282 56.117 54.840 -0.007 0.000 0.910 33 L CB -1.802 40.245 42.059 -0.019 0.000 1.832 33 L HN -0.616 7.457 8.230 0.001 0.157 0.995 34 D N -1.254 119.153 120.400 0.012 0.000 2.349 34 D HA -0.127 4.520 4.640 0.013 0.000 0.215 34 D C -0.139 176.180 176.300 0.032 0.000 1.016 34 D CA -0.401 53.611 54.000 0.020 0.000 0.870 34 D CB 0.619 41.435 40.800 0.025 0.000 0.917 34 D HN 0.088 8.425 8.370 0.017 0.043 0.524 35 L N -3.582 117.661 121.223 0.033 0.000 3.790 35 L HA -0.249 4.119 4.340 0.047 0.000 0.602 35 L C -2.270 174.655 176.870 0.090 0.000 1.172 35 L CA -0.674 54.195 54.840 0.048 0.000 0.901 35 L CB -1.367 40.705 42.059 0.021 0.000 1.342 35 L HN -0.193 7.995 8.230 0.026 0.057 0.820 36 P HA -0.112 4.357 4.420 0.082 0.000 0.254 36 P C -1.802 175.584 177.300 0.143 0.000 1.467 36 P CA 0.035 63.192 63.100 0.096 0.000 1.281 36 P CB -1.111 30.636 31.700 0.078 0.000 1.754 37 Y N 3.177 123.478 120.300 0.003 0.000 2.532 37 Y HA 0.013 4.558 4.550 -0.010 0.000 0.283 37 Y C -0.705 175.191 175.900 -0.006 0.000 1.181 37 Y CA -1.255 56.842 58.100 -0.006 0.000 1.256 37 Y CB 0.076 38.532 38.460 -0.008 0.000 1.112 37 Y HN -0.158 8.238 8.280 0.213 0.012 0.521 38 S N 0.720 116.367 115.700 -0.088 0.000 2.303 38 S HA -0.145 4.218 4.470 -0.179 0.000 0.207 38 S C 0.462 174.954 174.600 -0.181 0.000 1.025 38 S CA 2.544 60.661 58.200 -0.139 0.000 0.953 38 S CB 0.663 63.836 63.200 -0.045 0.000 0.932 38 S HN 0.463 8.681 8.310 0.006 0.096 0.472 39 C N -2.230 117.008 119.300 -0.102 0.000 2.406 39 C HA 0.327 4.713 4.460 -0.122 0.000 0.343 39 C C 0.527 175.464 174.990 -0.089 0.000 1.397 39 C CA -0.505 58.458 59.018 -0.091 0.000 2.069 39 C CB 1.669 29.387 27.740 -0.036 0.000 2.374 39 C HN 0.018 8.215 8.230 -0.055 0.000 0.545 40 R N -1.516 118.960 120.500 -0.040 0.000 3.606 40 R HA -0.446 3.908 4.340 0.025 0.000 0.439 40 R C -1.537 174.771 176.300 0.014 0.000 0.585 40 R CA 1.941 58.024 56.100 -0.028 0.000 1.521 40 R CB -1.946 28.288 30.300 -0.109 0.000 2.112 40 R HN 0.397 8.659 8.270 -0.013 0.000 0.375 41 A N -3.859 118.981 122.820 0.035 0.000 2.050 41 A HA 0.105 4.651 4.320 0.378 0.000 0.214 41 A C -1.363 176.318 177.584 0.162 0.000 1.577 41 A CA 0.443 52.583 52.037 0.171 0.000 0.752 41 A CB 1.865 20.930 19.000 0.108 0.000 1.220 41 A HN -0.649 7.380 8.150 -0.003 0.119 0.543 42 G N -3.854 104.998 108.800 0.088 0.000 3.747 42 G HA2 -0.011 3.991 3.960 0.071 0.000 0.289 42 G HA3 -0.011 3.991 3.960 0.071 0.000 0.289 42 G C -1.952 172.971 174.900 0.038 0.000 3.650 42 G CA 0.286 45.427 45.100 0.068 0.000 0.560 42 G HN -0.540 7.784 8.290 0.058 0.000 0.267 43 A N 2.315 125.151 122.820 0.027 0.000 2.414 43 A HA 0.243 4.571 4.320 0.013 0.000 0.165 43 A C -0.273 177.318 177.584 0.011 0.000 1.718 43 A CA 0.734 52.778 52.037 0.012 0.000 1.268 43 A CB 1.075 20.074 19.000 -0.001 0.000 1.547 43 A HN 0.234 8.403 8.150 0.031 0.000 0.462 44 C N -2.506 116.804 119.300 0.015 0.000 2.768 44 C HA 0.467 4.934 4.460 0.012 0.000 0.411 44 C C 0.024 175.032 174.990 0.030 0.000 1.793 44 C CA -1.945 57.083 59.018 0.016 0.000 1.747 44 C CB 1.826 29.571 27.740 0.008 0.000 2.128 44 C HN -0.404 7.838 8.230 0.019 0.000 0.472 45 S N -0.128 115.591 115.700 0.031 0.000 2.835 45 S HA 0.279 4.779 4.470 0.049 0.000 0.248 45 S C -0.080 174.543 174.600 0.039 0.000 1.070 45 S CA -0.574 57.650 58.200 0.041 0.000 1.090 45 S CB 0.655 63.878 63.200 0.038 0.000 0.978 45 S HN 0.172 8.497 8.310 0.025 0.000 0.510 46 T N 0.290 114.868 114.554 0.040 0.000 3.129 46 T HA 0.123 4.494 4.350 0.034 0.000 0.251 46 T C 0.565 175.294 174.700 0.047 0.000 1.117 46 T CA 0.483 62.607 62.100 0.041 0.000 1.034 46 T CB 0.368 69.263 68.868 0.045 0.000 0.968 46 T HN -0.548 7.716 8.240 0.040 0.000 0.526 47 C N -0.257 119.076 119.300 0.055 0.000 2.582 47 C HA 0.436 4.933 4.460 0.061 0.000 0.477 47 C C -0.819 174.205 174.990 0.058 0.000 1.221 47 C CA -4.004 55.052 59.018 0.064 0.000 1.572 47 C CB -2.585 25.203 27.740 0.080 0.000 1.866 47 C HN -0.088 8.107 8.230 0.056 0.069 0.594 48 A N 2.112 124.956 122.820 0.041 0.000 3.037 48 A HA 0.129 4.469 4.320 0.033 0.000 0.177 48 A C -0.500 177.097 177.584 0.022 0.000 2.075 48 A CA 0.491 52.544 52.037 0.026 0.000 0.991 48 A CB 1.148 20.153 19.000 0.008 0.000 1.893 48 A HN -0.890 7.229 8.150 0.036 0.051 0.828 49 G N -4.306 104.495 108.800 0.001 0.000 3.209 49 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.686 49 G HA3 -0.226 3.839 3.960 0.020 -0.093 0.686 49 G C -0.859 174.031 174.900 -0.016 0.000 1.065 49 G CA -0.889 44.212 45.100 0.002 0.000 0.812 49 G HN -0.228 8.055 8.290 -0.012 0.000 0.573 50 K N 5.251 125.636 120.400 -0.025 0.000 2.095 50 K HA -0.128 4.136 4.320 -0.093 0.000 0.258 50 K C -0.207 176.383 176.600 -0.018 0.000 1.120 50 K CA 0.505 56.764 56.287 -0.048 0.000 1.026 50 K CB -0.456 32.018 32.500 -0.043 0.000 1.256 50 K HN -0.009 8.131 8.250 -0.017 0.100 0.360 51 I N 0.018 120.582 120.570 -0.010 0.000 6.738 51 I HA -0.346 4.055 4.170 0.054 -0.198 0.126 51 I C -0.379 175.765 176.117 0.045 0.000 1.829 51 I CA 0.617 61.935 61.300 0.031 0.000 2.040 51 I CB -1.809 36.207 38.000 0.027 0.000 3.535 51 I HN 0.569 8.742 8.210 -0.029 0.019 0.170 52 T N 3.368 117.955 114.554 0.055 0.000 3.148 52 T HA -0.097 4.440 4.350 0.064 -0.149 0.253 52 T C 1.446 176.191 174.700 0.074 0.000 1.134 52 T CA -0.143 61.997 62.100 0.067 0.000 1.051 52 T CB -0.075 68.838 68.868 0.075 0.000 0.959 52 T HN 0.331 8.605 8.240 0.057 0.000 0.525 53 A N 1.549 124.410 122.820 0.067 0.000 1.879 53 A HA -0.358 4.008 4.320 0.061 -0.010 0.222 53 A C 0.705 178.321 177.584 0.053 0.000 1.368 53 A CA 2.660 54.733 52.037 0.060 0.000 0.707 53 A CB -0.132 18.900 19.000 0.054 0.000 0.846 53 A HN 0.135 8.322 8.150 0.067 0.003 0.468 54 G N -3.226 105.603 108.800 0.048 0.000 3.597 54 G HA2 -0.250 3.609 3.960 0.044 0.000 0.256 54 G HA3 -0.250 3.840 3.960 0.040 -0.106 0.256 54 G C -1.350 173.566 174.900 0.027 0.000 1.792 54 G CA -0.221 44.903 45.100 0.040 0.000 1.219 54 G HN 0.207 8.526 8.290 0.048 0.000 0.577 55 S N 0.379 116.091 115.700 0.019 0.000 2.655 55 S HA 0.225 4.707 4.470 0.020 0.000 0.266 55 S C -1.003 173.611 174.600 0.023 0.000 1.149 55 S CA -0.575 57.636 58.200 0.017 0.000 0.818 55 S CB 2.823 66.028 63.200 0.009 0.000 1.130 55 S HN -0.538 7.781 8.310 0.016 0.000 0.476 56 V N 0.502 120.437 119.914 0.034 0.000 5.695 56 V HA -0.392 3.779 4.120 0.086 0.000 0.267 56 V C -2.153 174.005 176.094 0.107 0.000 0.705 56 V CA 1.560 63.905 62.300 0.075 0.000 0.971 56 V CB -0.708 31.149 31.823 0.056 0.000 1.119 56 V HN 0.695 8.901 8.190 0.027 0.000 0.429 57 D N -0.937 119.512 120.400 0.082 0.000 2.414 57 D HA 0.053 4.885 4.640 0.140 -0.108 0.187 57 D C -1.831 174.457 176.300 -0.020 0.000 1.255 57 D CA -0.014 54.024 54.000 0.064 0.000 0.825 57 D CB 1.324 42.151 40.800 0.046 0.000 1.912 57 D HN -0.353 8.045 8.370 0.047 0.000 0.530 58 Q N -1.008 118.734 119.800 -0.097 0.000 2.151 58 Q HA 0.012 4.492 4.340 -0.085 -0.191 0.170 58 Q C -1.800 174.074 176.000 -0.209 0.000 0.567 58 Q CA 0.519 56.248 55.803 -0.123 0.000 1.011 58 Q CB -0.040 28.639 28.738 -0.097 0.000 1.382 58 Q HN 0.229 8.417 8.270 -0.137 0.000 0.323 59 S N -1.065 114.473 115.700 -0.269 0.000 3.073 59 S HA 0.178 4.503 4.470 -0.242 0.000 0.252 59 S C -1.084 173.400 174.600 -0.194 0.000 0.953 59 S CA -0.606 57.405 58.200 -0.314 0.000 1.105 59 S CB 0.905 63.717 63.200 -0.647 0.000 1.070 59 S HN -0.299 7.879 8.310 -0.220 0.000 0.574 60 D N -1.161 119.157 120.400 -0.137 0.000 2.692 60 D HA -0.367 4.215 4.640 -0.098 0.000 0.233 60 D C -0.997 175.217 176.300 -0.143 0.000 1.172 60 D CA 1.807 55.742 54.000 -0.107 0.000 0.636 60 D CB -1.687 39.074 40.800 -0.066 0.000 1.028 60 D HN 0.211 8.504 8.370 -0.127 0.000 0.419 61 Q N -0.955 118.740 119.800 -0.175 0.000 2.345 61 Q HA 0.052 4.263 4.340 -0.215 0.000 0.176 61 Q C 0.947 176.539 176.000 -0.680 0.000 0.723 61 Q CA -0.498 55.172 55.803 -0.221 0.000 0.743 61 Q CB 1.535 30.362 28.738 0.149 0.000 1.260 61 Q HN -0.586 7.605 8.270 -0.135 -0.003 0.535 62 S N 0.053 115.515 115.700 -0.397 0.000 2.555 62 S HA -0.120 4.057 4.470 -0.488 0.000 0.264 62 S C -0.150 173.968 174.600 -0.804 0.000 1.378 62 S CA 1.397 59.296 58.200 -0.502 0.000 0.996 62 S CB 0.586 63.698 63.200 -0.147 0.000 0.869 62 S HN -0.029 8.254 8.310 -0.045 0.000 0.546 63 F N 0.697 120.683 119.950 0.060 0.000 2.531 63 F HA 0.392 5.153 4.527 0.059 -0.199 0.333 63 F C -1.420 174.422 175.800 0.071 0.000 1.292 63 F CA -1.297 56.740 58.000 0.061 0.000 1.184 63 F CB 0.616 39.649 39.000 0.056 0.000 1.426 63 F HN 0.347 8.712 8.300 0.109 0.000 0.559 64 L N 0.571 121.887 121.223 0.155 0.000 3.882 64 L HA 0.026 4.459 4.340 0.156 0.000 0.266 64 L C -2.190 174.742 176.870 0.104 0.000 1.003 64 L CA 0.179 55.109 54.840 0.149 0.000 1.166 64 L CB 2.580 44.751 42.059 0.186 0.000 1.952 64 L HN -0.473 7.804 8.230 0.079 0.000 0.567 65 D N 3.001 123.462 120.400 0.102 0.000 10.847 65 D HA -0.282 4.410 4.640 0.087 0.000 0.350 65 D C -1.220 175.118 176.300 0.063 0.000 3.129 65 D CA 1.813 55.863 54.000 0.084 0.000 2.659 65 D CB 0.661 41.512 40.800 0.085 0.000 1.194 65 D HN -0.216 8.202 8.370 0.110 0.017 0.939 66 D N -0.770 119.667 120.400 0.061 0.000 3.314 66 D HA -0.298 4.403 4.640 0.045 -0.034 0.238 66 D C -0.431 175.893 176.300 0.041 0.000 1.013 66 D CA 0.969 54.995 54.000 0.043 0.000 0.974 66 D CB -0.324 40.491 40.800 0.024 0.000 0.946 66 D HN 0.136 8.548 8.370 0.071 0.000 0.418 67 D N 1.474 121.912 120.400 0.064 0.000 2.311 67 D HA -0.260 4.531 4.640 0.050 -0.121 0.212 67 D C 0.343 176.643 176.300 -0.001 0.000 0.972 67 D CA 2.338 56.367 54.000 0.050 0.000 0.887 67 D CB 0.665 41.523 40.800 0.097 0.000 0.915 67 D HN -0.083 8.209 8.370 0.087 0.130 0.497 68 Q N -7.426 112.374 119.800 -0.001 0.000 1.246 68 Q HA -0.056 4.261 4.340 -0.037 0.000 0.129 68 Q C -1.496 174.489 176.000 -0.023 0.000 0.630 68 Q CA 0.686 56.472 55.803 -0.027 0.000 0.603 68 Q CB 0.873 29.584 28.738 -0.044 0.000 1.069 68 Q HN -0.389 7.835 8.270 0.018 0.058 0.324 69 I N -1.889 118.680 120.570 -0.002 0.000 2.615 69 I HA -0.094 4.632 4.170 -0.005 -0.558 0.251 69 I C -1.607 174.521 176.117 0.018 0.000 1.460 69 I CA 1.397 62.696 61.300 -0.001 0.000 1.401 69 I CB 0.647 38.637 38.000 -0.015 0.000 1.766 69 I HN -0.892 7.273 8.210 0.015 0.054 0.381 70 E N 5.759 125.975 120.200 0.027 0.000 2.416 70 E HA -0.436 3.936 4.350 0.036 0.000 0.249 70 E C -1.961 174.670 176.600 0.050 0.000 1.124 70 E CA 0.897 57.318 56.400 0.035 0.000 0.732 70 E CB -0.799 28.917 29.700 0.027 0.000 1.286 70 E HN 0.208 9.108 8.360 0.025 -0.526 0.394 71 A N -2.642 120.218 122.820 0.066 0.000 2.913 71 A HA 0.173 4.547 4.320 0.090 0.000 0.284 71 A C 0.309 177.972 177.584 0.131 0.000 1.273 71 A CA -0.553 51.546 52.037 0.103 0.000 0.899 71 A CB 0.314 19.392 19.000 0.130 0.000 1.444 71 A HN -0.360 7.826 8.150 0.060 0.000 0.586 72 G N 1.702 110.564 108.800 0.102 0.000 2.550 72 G HA2 -0.478 3.631 3.960 0.099 0.000 0.222 72 G HA3 -0.478 3.630 3.960 0.086 -0.096 0.222 72 G C -0.746 174.258 174.900 0.173 0.000 1.113 72 G CA 1.406 46.571 45.100 0.108 0.000 0.748 72 G HN 0.524 8.831 8.290 0.080 0.031 0.585 73 Y N -3.036 117.276 120.300 0.021 0.000 2.451 73 Y HA -0.450 4.109 4.550 0.015 0.000 0.453 73 Y C -0.277 175.634 175.900 0.018 0.000 0.893 73 Y CA 1.921 60.031 58.100 0.016 0.000 3.108 73 Y CB -0.591 37.877 38.460 0.012 0.000 0.844 73 Y HN -0.796 7.541 8.280 0.148 0.033 0.605 74 V N -4.766 115.419 119.914 0.452 0.000 3.161 74 V HA 0.069 4.305 4.120 0.192 0.000 0.228 74 V C -0.307 175.873 176.094 0.145 0.000 1.415 74 V CA 0.547 63.006 62.300 0.265 0.000 1.285 74 V CB 0.895 32.901 31.823 0.305 0.000 1.100 74 V HN 0.087 8.662 8.190 0.408 -0.141 0.478 75 L N 1.910 123.200 121.223 0.110 0.000 2.583 75 L HA 0.158 4.541 4.340 0.072 0.000 0.239 75 L C 0.066 176.982 176.870 0.076 0.000 1.347 75 L CA -1.202 53.680 54.840 0.071 0.000 1.246 75 L CB -2.031 40.047 42.059 0.031 0.000 1.496 75 L HN -0.062 8.414 8.230 0.109 -0.180 0.413 76 T N 0.635 115.244 114.554 0.092 0.000 2.833 76 T HA -0.255 4.154 4.350 0.084 -0.008 0.269 76 T C 0.723 175.477 174.700 0.091 0.000 1.054 76 T CA 3.168 65.322 62.100 0.090 0.000 1.135 76 T CB -0.208 68.717 68.868 0.096 0.000 0.869 76 T HN -0.077 8.152 8.240 0.098 0.070 0.466 77 C N -0.789 118.576 119.300 0.109 0.000 2.511 77 C HA -0.080 4.485 4.460 0.178 0.002 0.300 77 C C 0.120 175.162 174.990 0.087 0.000 1.436 77 C CA -0.520 58.590 59.018 0.153 0.000 1.628 77 C CB -2.628 25.235 27.740 0.206 0.000 1.599 77 C HN -0.011 8.265 8.230 0.105 0.018 0.599 78 V N 2.783 122.714 119.914 0.029 0.000 2.326 78 V HA 0.312 4.374 4.120 -0.096 0.000 0.254 78 V C -1.520 174.547 176.094 -0.044 0.000 1.022 78 V CA -1.319 60.959 62.300 -0.037 0.000 1.074 78 V CB -1.055 30.758 31.823 -0.017 0.000 1.305 78 V HN -0.802 7.286 8.190 0.045 0.128 0.506 79 A N 2.838 125.625 122.820 -0.055 0.000 2.392 79 A HA 0.512 5.060 4.320 0.009 -0.223 0.283 79 A C -2.430 175.194 177.584 0.066 0.000 1.197 79 A CA -2.569 49.469 52.037 0.001 0.000 0.895 79 A CB 3.091 22.101 19.000 0.017 0.000 1.400 79 A HN -0.614 7.382 8.150 -0.100 0.095 0.461 80 Y N -2.949 117.289 120.300 -0.103 0.000 3.114 80 Y HA 0.474 4.945 4.550 -0.132 0.000 0.325 80 Y C -1.257 174.587 175.900 -0.093 0.000 1.397 80 Y CA -1.255 56.782 58.100 -0.104 0.000 1.008 80 Y CB 0.023 38.436 38.460 -0.078 0.000 1.338 80 Y HN -0.522 7.842 8.280 0.140 0.000 0.730 81 P HA -0.171 4.357 4.420 -0.230 -0.246 0.203 81 P C -1.315 175.913 177.300 -0.120 0.000 0.967 81 P CA 2.635 65.610 63.100 -0.210 0.000 0.946 81 P CB 0.330 31.893 31.700 -0.227 0.000 0.690 82 T N -7.555 106.951 114.554 -0.081 0.000 3.730 82 T HA -0.174 4.320 4.350 -0.025 -0.159 0.217 82 T C -0.874 173.780 174.700 -0.078 0.000 0.554 82 T CA -0.008 62.052 62.100 -0.067 0.000 1.113 82 T CB -1.128 67.679 68.868 -0.102 0.000 1.444 82 T HN -0.643 7.555 8.240 -0.069 0.000 0.559 83 S N 3.963 119.636 115.700 -0.046 0.000 2.462 83 S HA -0.222 4.213 4.470 -0.057 0.000 0.243 83 S C -0.577 173.998 174.600 -0.041 0.000 1.003 83 S CA 2.253 60.426 58.200 -0.044 0.000 0.970 83 S CB 0.206 63.392 63.200 -0.024 0.000 0.762 83 S HN 0.307 8.601 8.310 -0.026 0.000 0.510 84 D N -6.600 113.782 120.400 -0.030 0.000 2.755 84 D HA 0.054 4.690 4.640 -0.008 0.000 0.277 84 D C -2.622 173.688 176.300 0.018 0.000 1.261 84 D CA -0.731 53.266 54.000 -0.005 0.000 0.759 84 D CB 1.539 42.342 40.800 0.006 0.000 1.279 84 D HN -0.789 7.507 8.370 -0.029 0.056 0.420 85 C N -1.453 117.883 119.300 0.061 0.000 2.973 85 C HA 0.101 4.600 4.460 0.064 0.000 0.329 85 C C -2.218 172.819 174.990 0.078 0.000 1.327 85 C CA -1.486 57.584 59.018 0.087 0.000 1.632 85 C CB 3.589 31.430 27.740 0.169 0.000 2.098 85 C HN 0.039 8.313 8.230 0.073 0.000 0.469 86 T N 1.163 115.763 114.554 0.076 0.000 4.128 86 T HA 0.491 5.159 4.350 0.058 -0.283 0.376 86 T C -1.605 173.129 174.700 0.058 0.000 1.109 86 T CA 0.283 62.419 62.100 0.059 0.000 1.087 86 T CB 2.049 70.945 68.868 0.047 0.000 1.190 86 T HN -0.052 8.238 8.240 0.083 0.000 0.473 87 I N 5.460 126.063 120.570 0.055 0.000 2.533 87 I HA 0.311 4.685 4.170 0.046 -0.177 0.290 87 I C -1.414 174.734 176.117 0.051 0.000 1.056 87 I CA -2.604 58.725 61.300 0.050 0.000 1.057 87 I CB 3.762 41.792 38.000 0.050 0.000 1.240 87 I HN 0.071 8.313 8.210 0.053 0.000 0.423 88 E N 10.481 130.706 120.200 0.043 0.000 2.452 88 E HA 0.131 4.541 4.350 0.099 0.000 0.293 88 E C -0.295 176.325 176.600 0.033 0.000 1.535 88 E CA -0.838 55.595 56.400 0.056 0.000 1.816 88 E CB -1.768 27.951 29.700 0.031 0.000 1.494 88 E HN 0.133 8.405 8.360 0.030 0.106 0.464 89 T N 0.193 114.769 114.554 0.036 0.000 3.085 89 T HA -0.081 4.258 4.350 -0.019 0.000 0.263 89 T C 0.006 174.702 174.700 -0.008 0.000 1.127 89 T CA 1.000 63.099 62.100 -0.000 0.000 1.103 89 T CB 0.275 69.141 68.868 -0.004 0.000 0.921 89 T HN -0.369 7.817 8.240 0.049 0.083 0.510 90 H N 1.882 120.907 119.070 -0.075 0.000 2.852 90 H HA -0.170 4.269 4.556 -0.195 0.000 0.362 90 H C 0.385 175.664 175.328 -0.081 0.000 1.122 90 H CA 1.127 57.113 56.048 -0.103 0.000 1.419 90 H CB 1.013 30.757 29.762 -0.030 0.000 1.401 90 H HN -0.564 7.738 8.280 0.151 0.069 0.609 91 K N 2.244 122.152 120.400 -0.820 0.000 3.316 91 K HA -0.442 3.729 4.320 -0.476 -0.136 0.330 91 K C -1.202 175.250 176.600 -0.248 0.000 0.731 91 K CA 2.605 58.574 56.287 -0.529 0.000 1.453 91 K CB -0.397 31.852 32.500 -0.419 0.000 1.256 91 K HN 0.603 8.355 8.250 -0.830 0.000 0.470 92 E N -4.466 115.614 120.200 -0.200 0.000 3.370 92 E HA -0.350 3.936 4.350 -0.106 0.000 0.291 92 E C -0.666 175.880 176.600 -0.090 0.000 0.916 92 E CA 1.551 57.877 56.400 -0.124 0.000 0.981 92 E CB -1.831 27.799 29.700 -0.115 0.000 1.498 92 E HN -0.272 7.846 8.360 -0.205 0.118 0.452 93 E N -5.710 114.431 120.200 -0.097 0.000 2.660 93 E HA -0.411 3.897 4.350 -0.070 0.000 0.260 93 E C -1.073 175.496 176.600 -0.052 0.000 1.122 93 E CA 1.952 58.311 56.400 -0.069 0.000 0.755 93 E CB -0.788 28.878 29.700 -0.058 0.000 1.345 93 E HN 0.178 8.392 8.360 -0.128 0.070 0.421 94 D N -3.179 117.190 120.400 -0.052 0.000 2.259 94 D HA 0.212 4.837 4.640 -0.024 0.000 0.301 94 D C -0.319 175.971 176.300 -0.017 0.000 1.149 94 D CA 1.179 55.162 54.000 -0.029 0.000 1.012 94 D CB 2.815 43.600 40.800 -0.024 0.000 1.797 94 D HN -0.299 7.994 8.370 -0.070 0.034 0.513 95 L N -3.875 117.340 121.223 -0.013 0.000 1.508 95 L HA 0.201 4.551 4.340 0.016 0.000 0.102 95 L C -1.858 175.060 176.870 0.080 0.000 1.464 95 L CA 1.348 56.205 54.840 0.028 0.000 1.110 95 L CB 2.488 44.578 42.059 0.051 0.000 2.263 95 L HN -0.454 7.755 8.230 -0.035 0.000 0.455 96 Y N 0.000 120.258 120.300 -0.070 0.000 2.660 96 Y HA 0.000 4.452 4.550 -0.163 0.000 0.201 96 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 96 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 96 Y HN 0.000 8.339 8.280 0.098 0.000 0.758