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 1suy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV 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 4.314 4.320 -0.009 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 M N 0.858 120.451 119.600 -0.012 0.000 2.193 2 M HA -0.170 4.301 4.480 -0.015 0.000 0.332 2 M C 0.102 176.400 176.300 -0.003 0.000 1.044 2 M CA -1.102 54.190 55.300 -0.012 0.000 0.967 2 M CB -0.450 32.139 32.600 -0.018 0.000 1.631 2 M HN 0.136 8.417 8.290 -0.015 0.000 0.454 3 A N 4.107 126.928 122.820 0.001 0.000 2.625 3 A HA -0.316 4.009 4.320 0.007 0.000 0.289 3 A C -0.349 177.242 177.584 0.012 0.000 1.411 3 A CA 1.442 53.485 52.037 0.009 0.000 1.035 3 A CB -1.141 17.869 19.000 0.017 0.000 0.992 3 A HN 0.445 8.595 8.150 -0.001 0.000 0.580 4 R N -4.669 115.836 120.500 0.008 0.000 3.847 4 R HA -0.487 3.856 4.340 0.006 0.000 0.304 4 R C -1.013 175.293 176.300 0.010 0.000 1.203 4 R CA 0.769 56.874 56.100 0.009 0.000 0.835 4 R CB -3.751 26.556 30.300 0.012 0.000 1.253 4 R HN 0.419 8.696 8.270 0.005 -0.004 0.516 5 M N 1.551 121.155 119.600 0.006 0.000 2.775 5 M HA -0.060 4.427 4.480 0.012 0.000 0.313 5 M C -0.818 175.481 176.300 -0.001 0.000 1.429 5 M CA 0.415 55.717 55.300 0.004 0.000 1.494 5 M CB -0.330 32.267 32.600 -0.005 0.000 1.274 5 M HN -0.130 7.930 8.290 0.003 0.232 0.491 6 S N 3.258 118.960 115.700 0.002 0.000 2.669 6 S HA 0.299 4.767 4.470 -0.004 0.000 0.270 6 S C -0.627 173.972 174.600 -0.002 0.000 1.225 6 S CA -2.021 56.178 58.200 -0.001 0.000 0.991 6 S CB -0.622 62.579 63.200 0.002 0.000 0.987 6 S HN -0.426 7.888 8.310 0.007 0.000 0.552 7 P HA -0.111 4.303 4.420 -0.009 0.000 0.230 7 P C 0.476 177.775 177.300 -0.002 0.000 1.158 7 P CA 1.726 64.822 63.100 -0.006 0.000 0.769 7 P CB -0.227 31.468 31.700 -0.007 0.000 0.807 8 A N 0.159 122.979 122.820 0.001 0.000 1.840 8 A HA -0.231 4.092 4.320 0.003 0.000 0.214 8 A C 1.855 179.444 177.584 0.008 0.000 1.198 8 A CA 3.055 55.095 52.037 0.004 0.000 0.608 8 A CB -0.736 18.268 19.000 0.005 0.000 0.839 8 A HN 0.092 8.178 8.150 0.001 0.065 0.443 9 D N -1.224 119.182 120.400 0.011 0.000 2.133 9 D HA -0.398 4.254 4.640 0.020 0.000 0.192 9 D C 2.303 178.613 176.300 0.018 0.000 1.001 9 D CA 3.616 57.627 54.000 0.018 0.000 0.844 9 D CB -0.891 39.923 40.800 0.024 0.000 0.944 9 D HN 0.018 8.394 8.370 0.010 0.000 0.447 10 K N -0.674 119.732 120.400 0.009 0.000 2.032 10 K HA -0.338 3.986 4.320 0.006 0.000 0.209 10 K C 2.094 178.696 176.600 0.004 0.000 1.048 10 K CA 2.808 59.097 56.287 0.003 0.000 0.927 10 K CB -0.016 32.478 32.500 -0.009 0.000 0.712 10 K HN -0.790 7.462 8.250 0.006 0.001 0.441 11 R N -1.008 119.495 120.500 0.005 0.000 2.096 11 R HA -0.301 4.042 4.340 0.005 0.000 0.235 11 R C 1.939 178.247 176.300 0.013 0.000 1.127 11 R CA 2.488 58.592 56.100 0.007 0.000 0.968 11 R CB -0.941 29.362 30.300 0.005 0.000 0.861 11 R HN -0.440 7.749 8.270 0.003 0.082 0.440 12 K N 0.582 120.991 120.400 0.015 0.000 2.063 12 K HA -0.273 4.200 4.320 0.020 -0.141 0.208 12 K C 2.239 178.854 176.600 0.025 0.000 1.048 12 K CA 3.256 59.555 56.287 0.020 0.000 0.928 12 K CB -0.408 32.104 32.500 0.020 0.000 0.713 12 K HN 0.372 8.416 8.250 0.013 0.213 0.442 13 L N -0.937 120.299 121.223 0.022 0.000 2.012 13 L HA -0.287 4.067 4.340 0.023 0.000 0.210 13 L C 2.120 179.001 176.870 0.018 0.000 1.073 13 L CA 3.708 58.559 54.840 0.018 0.000 0.748 13 L CB -0.519 41.548 42.059 0.013 0.000 0.891 13 L HN 0.282 8.336 8.230 0.020 0.188 0.431 14 L N -0.255 120.977 121.223 0.016 0.000 2.042 14 L HA -0.506 3.852 4.340 0.030 0.000 0.210 14 L C 2.630 179.530 176.870 0.050 0.000 1.076 14 L CA 3.673 58.530 54.840 0.029 0.000 0.749 14 L CB -0.877 41.193 42.059 0.018 0.000 0.893 14 L HN 0.573 8.635 8.230 0.012 0.175 0.432 15 D N -0.952 119.472 120.400 0.040 0.000 2.149 15 D HA -0.295 4.370 4.640 0.042 0.000 0.198 15 D C 2.940 179.279 176.300 0.065 0.000 0.990 15 D CA 3.736 57.762 54.000 0.044 0.000 0.839 15 D CB -0.683 40.136 40.800 0.031 0.000 0.948 15 D HN 0.600 8.784 8.370 0.029 0.203 0.460 16 E N 0.491 120.730 120.200 0.065 0.000 2.076 16 E HA -0.156 4.243 4.350 0.082 0.000 0.190 16 E C 2.686 179.369 176.600 0.138 0.000 0.979 16 E CA 2.738 59.187 56.400 0.083 0.000 0.807 16 E CB 0.309 30.045 29.700 0.060 0.000 0.761 16 E HN -0.051 8.127 8.360 0.050 0.212 0.454 17 L N -0.664 120.638 121.223 0.133 0.000 2.079 17 L HA -0.423 4.104 4.340 0.313 0.000 0.210 17 L C 2.065 179.181 176.870 0.410 0.000 1.081 17 L CA 3.861 58.854 54.840 0.255 0.000 0.752 17 L CB -0.606 41.497 42.059 0.073 0.000 0.896 17 L HN 0.979 9.122 8.230 0.078 0.134 0.433 18 R N -0.766 119.876 120.500 0.235 0.000 2.070 18 R HA -0.395 4.063 4.340 0.197 0.000 0.233 18 R C 2.518 178.941 176.300 0.205 0.000 1.137 18 R CA 3.871 60.085 56.100 0.191 0.000 0.945 18 R CB -0.195 30.163 30.300 0.097 0.000 0.845 18 R HN 0.626 8.866 8.270 0.162 0.127 0.430 19 S N -0.124 115.672 115.700 0.160 0.000 2.368 19 S HA -0.198 4.341 4.470 0.115 0.000 0.224 19 S C 2.332 177.032 174.600 0.166 0.000 1.029 19 S CA 3.589 61.869 58.200 0.134 0.000 0.988 19 S CB -0.219 63.039 63.200 0.096 0.000 0.838 19 S HN -0.669 7.724 8.310 0.139 0.000 0.462 20 I N 2.085 122.785 120.570 0.217 0.000 2.127 20 I HA -0.577 3.692 4.170 0.165 0.000 0.241 20 I C 1.077 177.333 176.117 0.232 0.000 1.075 20 I CA 4.583 66.027 61.300 0.240 0.000 1.334 20 I CB -0.228 37.966 38.000 0.325 0.000 1.040 20 I HN 0.840 9.055 8.210 0.221 0.128 0.405 21 Y N -0.406 119.999 120.300 0.176 0.000 2.081 21 Y HA -0.601 3.790 4.550 -0.266 0.000 0.280 21 Y C 1.586 177.474 175.900 -0.019 0.000 1.163 21 Y CA 4.185 62.239 58.100 -0.076 0.000 1.135 21 Y CB -0.100 38.283 38.460 -0.127 0.000 0.970 21 Y HN 0.318 8.793 8.280 0.537 0.128 0.498 22 R N -2.025 118.595 120.500 0.200 0.000 2.094 22 R HA -0.571 3.857 4.340 0.147 0.000 0.239 22 R C 2.157 178.486 176.300 0.048 0.000 1.137 22 R CA 4.013 60.190 56.100 0.127 0.000 0.943 22 R CB -0.243 30.139 30.300 0.137 0.000 0.850 22 R HN -0.055 8.399 8.270 0.306 0.000 0.433 23 T N 2.178 116.766 114.554 0.056 0.000 2.720 23 T HA -0.348 4.037 4.350 0.059 0.000 0.268 23 T C 2.167 176.864 174.700 -0.005 0.000 1.037 23 T CA 4.779 66.904 62.100 0.043 0.000 1.144 23 T CB -0.557 68.346 68.868 0.058 0.000 0.864 23 T HN 0.377 8.481 8.240 0.089 0.189 0.444 24 I N 1.006 121.533 120.570 -0.071 0.000 2.208 24 I HA -0.562 3.574 4.170 -0.057 0.000 0.245 24 I C 1.983 178.034 176.117 -0.110 0.000 1.097 24 I CA 4.086 65.315 61.300 -0.120 0.000 1.363 24 I CB -0.496 37.347 38.000 -0.261 0.000 1.051 24 I HN 0.208 8.282 8.210 -0.073 0.093 0.413 25 V N -0.524 119.290 119.914 -0.165 0.000 2.307 25 V HA -0.420 3.599 4.120 -0.168 0.000 0.245 25 V C 2.966 179.063 176.094 0.005 0.000 1.045 25 V CA 4.217 66.456 62.300 -0.101 0.000 1.024 25 V CB -0.245 31.546 31.823 -0.054 0.000 0.651 25 V HN -0.576 7.378 8.190 -0.217 0.106 0.449 26 L N -1.582 119.676 121.223 0.058 0.000 2.079 26 L HA -0.358 4.065 4.340 0.138 0.000 0.210 26 L C 2.424 179.341 176.870 0.079 0.000 1.081 26 L CA 2.971 57.872 54.840 0.101 0.000 0.752 26 L CB -0.767 41.358 42.059 0.111 0.000 0.896 26 L HN -0.324 7.938 8.230 0.054 0.000 0.433 27 E N -3.276 116.943 120.200 0.032 0.000 2.478 27 E HA -0.079 4.288 4.350 0.029 0.000 0.194 27 E C 2.146 178.710 176.600 -0.061 0.000 1.045 27 E CA 0.763 57.166 56.400 0.005 0.000 0.868 27 E CB -0.303 29.391 29.700 -0.010 0.000 0.885 27 E HN 0.055 8.417 8.360 0.020 0.010 0.505 28 Y N 1.187 121.330 120.300 -0.262 0.000 2.241 28 Y HA -0.312 4.024 4.550 -0.356 0.000 0.286 28 Y C 0.359 175.926 175.900 -0.555 0.000 1.166 28 Y CA 3.414 61.222 58.100 -0.487 0.000 1.203 28 Y CB 0.193 38.202 38.460 -0.752 0.000 0.977 28 Y HN -0.489 7.594 8.280 0.003 0.199 0.529 29 F N -4.112 115.863 119.950 0.042 0.000 2.647 29 F HA 0.137 4.621 4.527 -0.071 0.000 0.300 29 F C -0.720 175.056 175.800 -0.040 0.000 1.106 29 F CA -0.928 57.062 58.000 -0.017 0.000 1.313 29 F CB -0.545 38.469 39.000 0.023 0.000 1.007 29 F HN -0.521 7.740 8.300 -0.027 0.023 0.536 30 N N 1.044 119.779 118.700 0.058 0.000 2.395 30 N HA -0.143 4.633 4.740 0.060 0.000 0.246 30 N C 0.178 175.697 175.510 0.014 0.000 1.246 30 N CA 0.883 53.952 53.050 0.032 0.000 0.879 30 N CB 0.688 39.170 38.487 -0.009 0.000 1.098 30 N HN -0.035 8.103 8.380 -0.023 0.228 0.444 31 T N -3.936 110.627 114.554 0.015 0.000 3.051 31 T HA 0.086 4.438 4.350 0.003 0.000 0.255 31 T C -0.340 174.354 174.700 -0.010 0.000 1.085 31 T CA 1.187 63.289 62.100 0.004 0.000 1.109 31 T CB 0.837 69.710 68.868 0.008 0.000 0.921 31 T HN -0.097 8.156 8.240 0.022 0.000 0.488 32 D N -1.100 119.293 120.400 -0.011 0.000 2.453 32 D HA 0.017 4.645 4.640 -0.021 0.000 0.256 32 D C -1.369 174.918 176.300 -0.020 0.000 1.152 32 D CA -0.339 53.652 54.000 -0.016 0.000 0.818 32 D CB 0.924 41.719 40.800 -0.009 0.000 1.259 32 D HN -0.310 8.057 8.370 -0.005 0.000 0.531 33 A N 0.822 123.630 122.820 -0.019 0.000 2.492 33 A HA -0.080 4.232 4.320 -0.014 0.000 0.254 33 A C 0.425 177.984 177.584 -0.041 0.000 1.091 33 A CA 0.586 52.610 52.037 -0.022 0.000 0.768 33 A CB 0.263 19.255 19.000 -0.014 0.000 1.028 33 A HN -0.449 7.693 8.150 -0.013 0.000 0.498 34 K N 5.443 125.823 120.400 -0.035 0.000 2.278 34 K HA -0.032 4.251 4.320 -0.060 0.000 0.237 34 K C 0.374 176.945 176.600 -0.049 0.000 1.229 34 K CA -0.536 55.724 56.287 -0.045 0.000 1.155 34 K CB -1.644 30.838 32.500 -0.030 0.000 1.590 34 K HN 0.336 8.572 8.250 -0.023 0.000 0.290 35 V N 2.300 122.169 119.914 -0.076 0.000 2.418 35 V HA -0.619 3.472 4.120 -0.048 0.000 0.258 35 V C 1.432 177.493 176.094 -0.054 0.000 1.088 35 V CA 4.457 66.712 62.300 -0.075 0.000 1.091 35 V CB -0.345 31.393 31.823 -0.141 0.000 0.669 35 V HN -0.064 8.019 8.190 -0.095 0.050 0.461 36 N N -1.055 117.603 118.700 -0.070 0.000 2.137 36 N HA -0.427 4.262 4.740 -0.085 0.000 0.190 36 N C 2.027 177.543 175.510 0.010 0.000 1.017 36 N CA 3.171 56.188 53.050 -0.054 0.000 0.859 36 N CB -0.648 37.801 38.487 -0.065 0.000 1.002 36 N HN 0.037 8.328 8.380 -0.087 0.037 0.428 37 E N -0.632 119.573 120.200 0.008 0.000 2.110 37 E HA -0.402 3.969 4.350 0.036 0.000 0.193 37 E C 2.340 178.974 176.600 0.057 0.000 0.988 37 E CA 3.054 59.472 56.400 0.030 0.000 0.804 37 E CB -0.298 29.412 29.700 0.016 0.000 0.745 37 E HN 0.745 8.965 8.360 -0.011 0.133 0.458 38 R N -1.137 119.393 120.500 0.049 0.000 2.062 38 R HA -0.185 4.211 4.340 0.094 0.000 0.229 38 R C 2.530 178.912 176.300 0.136 0.000 1.128 38 R CA 2.217 58.364 56.100 0.078 0.000 0.960 38 R CB -0.426 29.894 30.300 0.033 0.000 0.855 38 R HN -0.178 7.973 8.270 0.022 0.132 0.432 39 I N -0.182 120.454 120.570 0.111 0.000 2.315 39 I HA -0.457 3.839 4.170 0.211 0.000 0.248 39 I C 1.825 178.128 176.117 0.311 0.000 1.117 39 I CA 4.559 65.979 61.300 0.200 0.000 1.404 39 I CB -0.566 37.499 38.000 0.108 0.000 1.071 39 I HN 0.605 8.736 8.210 0.054 0.112 0.419 40 D N -0.058 120.477 120.400 0.226 0.000 2.117 40 D HA -0.286 4.504 4.640 0.249 0.000 0.198 40 D C 2.204 178.586 176.300 0.137 0.000 0.982 40 D CA 3.473 57.590 54.000 0.195 0.000 0.828 40 D CB -0.250 40.625 40.800 0.126 0.000 0.967 40 D HN 0.597 8.917 8.370 0.152 0.142 0.464 41 E N 0.584 120.867 120.200 0.138 0.000 2.047 41 E HA -0.260 4.128 4.350 0.064 0.000 0.191 41 E C 2.046 178.736 176.600 0.149 0.000 0.987 41 E CA 2.697 59.165 56.400 0.114 0.000 0.799 41 E CB -0.266 29.501 29.700 0.111 0.000 0.752 41 E HN -0.271 7.984 8.360 0.139 0.188 0.449 42 F N 0.261 120.268 119.950 0.095 0.000 2.102 42 F HA -0.408 4.194 4.527 0.124 0.000 0.298 42 F C 1.514 177.385 175.800 0.118 0.000 1.105 42 F CA 4.017 62.092 58.000 0.126 0.000 1.239 42 F CB 0.152 39.254 39.000 0.169 0.000 0.991 42 F HN 0.166 8.687 8.300 0.368 0.000 0.474 43 V N -0.253 119.868 119.914 0.346 0.000 2.255 43 V HA -0.681 3.581 4.120 0.238 0.000 0.247 43 V C 1.886 177.990 176.094 0.016 0.000 1.051 43 V CA 5.565 67.961 62.300 0.160 0.000 1.018 43 V CB -0.313 31.522 31.823 0.020 0.000 0.641 43 V HN 0.559 8.883 8.190 0.420 0.118 0.445 44 S N 0.101 115.806 115.700 0.009 0.000 2.353 44 S HA -0.396 4.053 4.470 -0.035 0.000 0.222 44 S C 2.025 176.668 174.600 0.071 0.000 1.035 44 S CA 4.258 62.458 58.200 0.001 0.000 1.025 44 S CB -0.466 62.721 63.200 -0.022 0.000 0.902 44 S HN 0.131 8.353 8.310 0.041 0.113 0.440 45 K N 1.112 121.517 120.400 0.009 0.000 2.057 45 K HA -0.293 4.098 4.320 0.118 0.000 0.206 45 K C 2.267 178.858 176.600 -0.015 0.000 1.050 45 K CA 3.156 59.453 56.287 0.018 0.000 0.935 45 K CB -0.050 32.413 32.500 -0.061 0.000 0.715 45 K HN -0.270 7.971 8.250 -0.015 0.000 0.439 46 A N 0.027 122.731 122.820 -0.194 0.000 1.892 46 A HA -0.313 3.855 4.320 -0.254 0.000 0.218 46 A C 1.257 178.862 177.584 0.035 0.000 1.188 46 A CA 3.315 55.235 52.037 -0.196 0.000 0.631 46 A CB -0.765 18.068 19.000 -0.278 0.000 0.822 46 A HN 0.561 8.425 8.150 -0.286 0.115 0.447 47 F N 0.385 120.295 119.950 -0.067 0.000 2.060 47 F HA -0.250 4.316 4.527 0.065 0.000 0.295 47 F C 2.295 178.129 175.800 0.055 0.000 1.120 47 F CA 3.169 61.136 58.000 -0.055 0.000 1.205 47 F CB 0.410 39.249 39.000 -0.268 0.000 0.986 47 F HN -0.183 8.209 8.300 0.154 0.000 0.470 48 F N 1.376 121.489 119.950 0.271 0.000 2.095 48 F HA -0.441 4.229 4.527 0.238 0.000 0.298 48 F C 1.109 176.912 175.800 0.006 0.000 1.104 48 F CA 2.780 60.875 58.000 0.158 0.000 1.232 48 F CB 0.293 39.362 39.000 0.115 0.000 0.987 48 F HN 0.015 8.659 8.300 0.574 0.000 0.475 49 A N -3.443 119.435 122.820 0.095 0.000 2.250 49 A HA -0.237 4.050 4.320 -0.056 0.000 0.208 49 A C -1.370 176.146 177.584 -0.113 0.000 1.254 49 A CA -0.443 51.580 52.037 -0.023 0.000 0.858 49 A CB -0.399 18.613 19.000 0.021 0.000 0.820 49 A HN 0.810 8.948 8.150 0.201 0.132 0.484 50 D N -3.185 117.106 120.400 -0.181 0.000 2.702 50 D HA -0.428 4.126 4.640 -0.248 -0.063 0.233 50 D C -1.329 174.907 176.300 -0.108 0.000 1.164 50 D CA 1.263 55.149 54.000 -0.191 0.000 0.638 50 D CB -1.238 39.438 40.800 -0.205 0.000 1.041 50 D HN -0.285 7.718 8.370 -0.215 0.238 0.422 51 I N -1.064 119.472 120.570 -0.057 0.000 2.441 51 I HA -0.065 4.080 4.170 -0.041 0.000 0.287 51 I C -0.405 175.718 176.117 0.010 0.000 1.049 51 I CA -0.112 61.171 61.300 -0.029 0.000 1.381 51 I CB -0.239 37.732 38.000 -0.048 0.000 1.409 51 I HN 0.335 8.404 8.210 -0.048 0.112 0.523 52 S N 6.077 121.772 115.700 -0.008 0.000 2.610 52 S HA 0.136 4.583 4.470 -0.039 0.000 0.273 52 S C 1.357 175.981 174.600 0.040 0.000 1.274 52 S CA -0.915 57.277 58.200 -0.013 0.000 1.023 52 S CB 1.521 64.697 63.200 -0.041 0.000 0.962 52 S HN 0.154 8.453 8.310 -0.019 0.000 0.523 53 V N 3.655 123.596 119.914 0.045 0.000 2.688 53 V HA -0.389 3.814 4.120 0.138 0.000 0.256 53 V C 1.723 177.845 176.094 0.047 0.000 1.084 53 V CA 2.699 65.046 62.300 0.078 0.000 1.103 53 V CB -0.692 31.167 31.823 0.060 0.000 0.688 53 V HN 0.599 8.793 8.190 0.006 0.000 0.480 54 S N 0.689 116.400 115.700 0.019 0.000 2.377 54 S HA -0.435 4.038 4.470 0.005 0.000 0.224 54 S C 2.098 176.705 174.600 0.013 0.000 1.042 54 S CA 3.884 62.088 58.200 0.008 0.000 1.086 54 S CB -0.808 62.389 63.200 -0.005 0.000 0.995 54 S HN 0.277 8.546 8.310 0.007 0.045 0.428 55 Q N 2.037 121.848 119.800 0.019 0.000 2.096 55 Q HA -0.288 4.053 4.340 0.002 0.000 0.204 55 Q C 2.884 178.891 176.000 0.012 0.000 0.982 55 Q CA 2.965 58.779 55.803 0.017 0.000 0.850 55 Q CB -0.142 28.614 28.738 0.030 0.000 0.901 55 Q HN -0.506 7.775 8.270 0.019 0.000 0.422 56 V N 0.488 120.439 119.914 0.061 0.000 2.332 56 V HA -0.507 3.586 4.120 -0.046 0.000 0.248 56 V C 2.284 178.337 176.094 -0.069 0.000 1.055 56 V CA 4.022 66.335 62.300 0.022 0.000 1.038 56 V CB -0.302 31.625 31.823 0.173 0.000 0.651 56 V HN -0.763 7.412 8.190 0.093 0.071 0.450 57 L N -1.553 119.664 121.223 -0.009 0.000 2.044 57 L HA -0.384 3.940 4.340 -0.026 0.000 0.205 57 L C 2.229 179.113 176.870 0.023 0.000 1.075 57 L CA 3.563 58.401 54.840 -0.004 0.000 0.747 57 L CB -0.729 41.331 42.059 0.002 0.000 0.903 57 L HN 0.508 8.534 8.230 0.016 0.213 0.435 58 E N -0.533 119.669 120.200 0.004 0.000 2.028 58 E HA -0.322 4.038 4.350 0.016 0.000 0.190 58 E C 2.710 179.296 176.600 -0.024 0.000 0.984 58 E CA 3.131 59.531 56.400 0.001 0.000 0.800 58 E CB 0.081 29.778 29.700 -0.006 0.000 0.758 58 E HN 0.532 8.760 8.360 -0.001 0.131 0.448 59 I N -1.383 119.149 120.570 -0.063 0.000 2.248 59 I HA -0.545 3.575 4.170 -0.083 0.000 0.248 59 I C 1.593 177.606 176.117 -0.172 0.000 1.107 59 I CA 3.901 65.130 61.300 -0.119 0.000 1.373 59 I CB -0.408 37.499 38.000 -0.155 0.000 1.055 59 I HN 0.825 8.861 8.210 -0.054 0.142 0.418 60 H N 0.267 119.160 119.070 -0.296 0.000 2.290 60 H HA -0.343 4.064 4.556 -0.248 0.000 0.298 60 H C 2.095 177.388 175.328 -0.059 0.000 1.087 60 H CA 4.296 60.218 56.048 -0.210 0.000 1.291 60 H CB 0.060 29.739 29.762 -0.138 0.000 1.369 60 H HN -0.696 7.507 8.280 -0.108 0.011 0.492 61 V N -0.725 119.213 119.914 0.041 0.000 2.252 61 V HA -0.577 3.575 4.120 0.053 0.000 0.249 61 V C 2.345 178.385 176.094 -0.090 0.000 1.056 61 V CA 4.173 66.480 62.300 0.011 0.000 1.022 61 V CB -0.983 30.877 31.823 0.061 0.000 0.641 61 V HN -0.490 7.786 8.190 0.143 0.000 0.445 62 E N -0.781 119.366 120.200 -0.088 0.000 2.049 62 E HA -0.379 3.925 4.350 -0.077 0.000 0.198 62 E C 2.844 179.349 176.600 -0.160 0.000 1.007 62 E CA 2.651 58.991 56.400 -0.100 0.000 0.809 62 E CB -0.745 28.904 29.700 -0.084 0.000 0.749 62 E HN -0.613 7.707 8.360 -0.066 0.000 0.450 63 L N 0.608 121.709 121.223 -0.204 0.000 2.046 63 L HA -0.235 3.914 4.340 -0.317 0.000 0.208 63 L C 2.311 178.980 176.870 -0.335 0.000 1.077 63 L CA 2.678 57.347 54.840 -0.285 0.000 0.747 63 L CB -0.036 41.906 42.059 -0.195 0.000 0.896 63 L HN -0.494 7.625 8.230 -0.185 0.000 0.432 64 M N -1.550 117.871 119.600 -0.298 0.000 2.108 64 M HA -0.445 3.977 4.480 -0.096 0.000 0.261 64 M C 2.098 178.393 176.300 -0.009 0.000 1.066 64 M CA 1.115 56.328 55.300 -0.146 0.000 1.107 64 M CB -1.800 30.694 32.600 -0.176 0.000 1.356 64 M HN 0.287 8.280 8.290 -0.367 0.077 0.406 65 D N -1.873 118.487 120.400 -0.067 0.000 2.218 65 D HA -0.175 4.473 4.640 0.014 0.000 0.204 65 D C 2.351 178.606 176.300 -0.075 0.000 0.976 65 D CA 3.238 57.216 54.000 -0.036 0.000 0.853 65 D CB -0.127 40.645 40.800 -0.046 0.000 0.939 65 D HN 0.123 8.334 8.370 -0.107 0.095 0.481 66 T N 1.881 116.315 114.554 -0.200 0.000 2.777 66 T HA -0.281 3.945 4.350 -0.206 0.000 0.266 66 T C 1.723 176.248 174.700 -0.292 0.000 1.040 66 T CA 4.478 66.390 62.100 -0.313 0.000 1.141 66 T CB -0.155 68.393 68.868 -0.533 0.000 0.868 66 T HN -0.678 7.257 8.240 -0.239 0.161 0.444 67 F N 1.477 121.406 119.950 -0.034 0.000 2.128 67 F HA -0.103 4.465 4.527 0.068 0.000 0.295 67 F C 2.028 177.884 175.800 0.092 0.000 1.100 67 F CA 2.769 60.812 58.000 0.072 0.000 1.260 67 F CB -0.718 38.422 39.000 0.233 0.000 1.009 67 F HN -0.423 7.640 8.300 -0.243 0.090 0.476 68 S N 0.080 115.940 115.700 0.266 0.000 2.370 68 S HA -0.493 4.086 4.470 0.182 0.000 0.226 68 S C 1.995 176.656 174.600 0.100 0.000 1.033 68 S CA 4.073 62.374 58.200 0.168 0.000 1.011 68 S CB -0.225 63.052 63.200 0.127 0.000 0.852 68 S HN 0.300 8.767 8.310 0.262 0.000 0.457 69 K N 1.965 122.400 120.400 0.059 0.000 2.009 69 K HA -0.411 3.925 4.320 0.028 0.000 0.210 69 K C 2.301 178.923 176.600 0.037 0.000 1.049 69 K CA 3.326 59.630 56.287 0.028 0.000 0.929 69 K CB -0.155 32.339 32.500 -0.010 0.000 0.714 69 K HN -0.353 7.918 8.250 0.046 0.007 0.440 70 Q N -1.166 118.663 119.800 0.048 0.000 2.050 70 Q HA -0.345 4.016 4.340 0.035 0.000 0.202 70 Q C 2.505 178.550 176.000 0.076 0.000 0.980 70 Q CA 3.275 59.113 55.803 0.059 0.000 0.840 70 Q CB -0.005 28.782 28.738 0.083 0.000 0.898 70 Q HN -0.637 7.658 8.270 0.041 0.000 0.424 71 L N -1.615 119.671 121.223 0.105 0.000 2.081 71 L HA -0.319 4.071 4.340 0.083 0.000 0.212 71 L C 2.485 179.389 176.870 0.057 0.000 1.080 71 L CA 3.300 58.192 54.840 0.087 0.000 0.754 71 L CB -1.344 40.775 42.059 0.100 0.000 0.893 71 L HN 0.371 8.685 8.230 0.139 0.000 0.433 72 K N -0.866 119.564 120.400 0.051 0.000 2.007 72 K HA -0.231 4.109 4.320 0.033 0.000 0.206 72 K C 2.754 179.371 176.600 0.028 0.000 1.047 72 K CA 3.112 59.420 56.287 0.035 0.000 0.937 72 K CB -0.207 32.312 32.500 0.031 0.000 0.718 72 K HN -0.648 7.531 8.250 0.059 0.106 0.438 73 L N -1.042 120.197 121.223 0.027 0.000 2.131 73 L HA -0.233 4.117 4.340 0.017 0.000 0.210 73 L C 1.921 178.805 176.870 0.023 0.000 1.092 73 L CA 2.540 57.392 54.840 0.021 0.000 0.759 73 L CB 0.047 42.117 42.059 0.017 0.000 0.903 73 L HN -0.275 7.974 8.230 0.030 0.000 0.435 74 E N -4.133 116.086 120.200 0.031 0.000 2.474 74 E HA 0.039 4.404 4.350 0.025 0.000 0.195 74 E C -0.002 176.615 176.600 0.028 0.000 1.039 74 E CA -0.411 56.008 56.400 0.031 0.000 0.881 74 E CB 0.608 30.333 29.700 0.042 0.000 0.970 74 E HN 0.386 8.636 8.360 0.038 0.133 0.486 75 G N 0.111 108.927 108.800 0.028 0.000 2.372 75 G HA2 -0.380 3.618 3.960 0.023 0.000 0.297 75 G HA3 -0.380 3.591 3.960 0.018 0.000 0.297 75 G C -0.736 174.177 174.900 0.022 0.000 1.005 75 G CA 0.904 46.017 45.100 0.022 0.000 1.173 75 G HN -0.499 7.558 8.290 0.030 0.251 0.511 76 R N -0.298 120.219 120.500 0.029 0.000 2.637 76 R HA 0.259 4.608 4.340 0.014 0.000 0.291 76 R C -0.528 175.783 176.300 0.019 0.000 0.963 76 R CA -1.885 54.229 56.100 0.024 0.000 0.901 76 R CB 2.434 32.755 30.300 0.036 0.000 1.160 76 R HN 0.101 8.259 8.270 0.038 0.135 0.457 77 S N 1.740 117.440 115.700 0.001 0.000 2.998 77 S HA -0.143 4.324 4.470 -0.005 0.000 0.348 77 S C 1.492 176.089 174.600 -0.006 0.000 1.210 77 S CA 0.844 59.038 58.200 -0.009 0.000 1.118 77 S CB 0.651 63.833 63.200 -0.030 0.000 0.832 77 S HN 0.418 8.725 8.310 -0.004 0.000 0.516 78 E N 6.200 126.404 120.200 0.007 0.000 2.482 78 E HA -0.121 4.253 4.350 0.039 0.000 0.196 78 E C 1.203 177.794 176.600 -0.014 0.000 1.047 78 E CA 1.005 57.417 56.400 0.021 0.000 0.869 78 E CB -0.144 29.582 29.700 0.043 0.000 0.836 78 E HN 0.639 9.005 8.360 0.009 0.000 0.520 79 D N 1.662 122.042 120.400 -0.033 0.000 2.190 79 D HA -0.283 4.335 4.640 -0.037 0.000 0.200 79 D C 1.668 177.906 176.300 -0.103 0.000 0.992 79 D CA 2.883 56.851 54.000 -0.053 0.000 0.854 79 D CB -0.611 40.158 40.800 -0.052 0.000 0.936 79 D HN -0.475 7.809 8.370 -0.027 0.070 0.462 80 I N -0.082 120.406 120.570 -0.136 0.000 2.623 80 I HA -0.381 3.657 4.170 -0.219 0.000 0.261 80 I C 1.147 177.026 176.117 -0.396 0.000 1.204 80 I CA 2.222 63.385 61.300 -0.229 0.000 1.444 80 I CB -0.009 37.861 38.000 -0.217 0.000 1.094 80 I HN -0.877 7.252 8.210 -0.103 0.019 0.451 81 L N -0.338 120.705 121.223 -0.299 0.000 2.261 81 L HA -0.300 3.593 4.340 -0.746 0.000 0.216 81 L C 1.353 178.027 176.870 -0.327 0.000 1.114 81 L CA 2.666 57.295 54.840 -0.352 0.000 0.777 81 L CB -0.764 41.298 42.059 0.005 0.000 0.910 81 L HN 0.065 7.995 8.230 -0.154 0.207 0.440 82 L N -2.447 118.651 121.223 -0.208 0.000 2.191 82 L HA -0.407 3.898 4.340 -0.059 0.000 0.212 82 L C 1.004 177.774 176.870 -0.166 0.000 1.103 82 L CA 3.199 57.970 54.840 -0.116 0.000 0.769 82 L CB -0.722 41.302 42.059 -0.058 0.000 0.908 82 L HN 0.259 8.221 8.230 -0.182 0.159 0.438 83 D N 0.244 120.475 120.400 -0.283 0.000 2.104 83 D HA -0.369 4.122 4.640 -0.247 0.000 0.194 83 D C 1.960 177.990 176.300 -0.449 0.000 0.994 83 D CA 3.067 56.858 54.000 -0.349 0.000 0.830 83 D CB -1.447 39.239 40.800 -0.189 0.000 0.959 83 D HN 0.082 8.104 8.370 -0.347 0.140 0.452 84 Y N -0.056 120.144 120.300 -0.166 0.000 2.207 84 Y HA -0.342 4.141 4.550 -0.113 0.000 0.287 84 Y C 2.869 178.831 175.900 0.104 0.000 1.156 84 Y CA 1.665 59.761 58.100 -0.006 0.000 1.182 84 Y CB -1.204 37.320 38.460 0.107 0.000 0.979 84 Y HN -0.772 6.898 8.280 -1.016 0.000 0.521 85 R N -1.644 118.943 120.500 0.146 0.000 2.075 85 R HA -0.369 3.979 4.340 0.013 0.000 0.232 85 R C 2.368 178.625 176.300 -0.072 0.000 1.126 85 R CA 3.635 59.754 56.100 0.033 0.000 0.963 85 R CB -0.267 30.049 30.300 0.027 0.000 0.858 85 R HN -0.729 7.490 8.270 0.075 0.096 0.435 86 L N -1.550 119.581 121.223 -0.153 0.000 2.141 86 L HA -0.227 4.068 4.340 -0.075 0.000 0.209 86 L C 2.304 178.992 176.870 -0.304 0.000 1.094 86 L CA 3.204 57.931 54.840 -0.188 0.000 0.763 86 L CB -0.563 41.380 42.059 -0.193 0.000 0.908 86 L HN 0.355 8.402 8.230 -0.171 0.080 0.437 87 T N 1.399 115.642 114.554 -0.518 0.000 2.851 87 T HA -0.252 3.836 4.350 -0.437 0.000 0.262 87 T C 2.081 176.693 174.700 -0.146 0.000 1.043 87 T CA 3.710 65.528 62.100 -0.469 0.000 1.140 87 T CB -0.285 68.233 68.868 -0.583 0.000 0.872 87 T HN 0.546 8.272 8.240 -0.491 0.220 0.446 88 L N 3.520 124.723 121.223 -0.032 0.000 2.027 88 L HA -0.094 4.380 4.340 0.223 0.000 0.206 88 L C 1.834 178.680 176.870 -0.041 0.000 1.074 88 L CA 3.314 58.149 54.840 -0.008 0.000 0.745 88 L CB -0.682 41.080 42.059 -0.495 0.000 0.898 88 L HN 0.661 8.743 8.230 -0.023 0.134 0.433 89 I N -1.591 118.940 120.570 -0.064 0.000 2.252 89 I HA -0.539 3.620 4.170 -0.017 0.000 0.245 89 I C 1.688 177.821 176.117 0.027 0.000 1.102 89 I CA 4.465 65.754 61.300 -0.020 0.000 1.385 89 I CB -0.422 37.565 38.000 -0.021 0.000 1.064 89 I HN 0.404 8.448 8.210 -0.089 0.114 0.414 90 D N 0.035 120.449 120.400 0.023 0.000 2.097 90 D HA -0.222 4.459 4.640 0.069 0.000 0.195 90 D C 2.511 178.870 176.300 0.099 0.000 0.989 90 D CA 3.336 57.373 54.000 0.062 0.000 0.827 90 D CB -0.254 40.597 40.800 0.086 0.000 0.966 90 D HN -0.446 7.807 8.370 -0.015 0.107 0.456 91 V N 0.110 120.070 119.914 0.077 0.000 2.255 91 V HA -0.494 3.720 4.120 0.157 0.000 0.247 91 V C 2.046 178.258 176.094 0.197 0.000 1.051 91 V CA 4.325 66.698 62.300 0.121 0.000 1.018 91 V CB -0.302 31.542 31.823 0.035 0.000 0.641 91 V HN 0.014 8.104 8.190 0.028 0.117 0.445 92 I N -0.962 119.703 120.570 0.159 0.000 2.208 92 I HA -0.581 3.726 4.170 0.227 0.000 0.245 92 I C 1.817 178.040 176.117 0.177 0.000 1.097 92 I CA 4.162 65.567 61.300 0.174 0.000 1.363 92 I CB -0.685 37.382 38.000 0.111 0.000 1.051 92 I HN -0.233 8.047 8.210 0.116 0.000 0.413 93 A N -1.459 121.450 122.820 0.148 0.000 1.972 93 A HA -0.352 4.046 4.320 0.130 0.000 0.219 93 A C 1.855 179.557 177.584 0.196 0.000 1.169 93 A CA 3.074 55.198 52.037 0.145 0.000 0.635 93 A CB -1.186 17.880 19.000 0.110 0.000 0.810 93 A HN 0.130 8.354 8.150 0.124 0.000 0.446 94 H N 0.343 119.468 119.070 0.092 0.000 2.307 94 H HA -0.216 4.376 4.556 0.059 0.000 0.303 94 H C 2.274 177.654 175.328 0.087 0.000 1.073 94 H CA 3.150 59.246 56.048 0.079 0.000 1.338 94 H CB 0.858 30.666 29.762 0.077 0.000 1.389 94 H HN -0.265 8.060 8.280 0.282 0.125 0.503 95 L N -3.112 118.139 121.223 0.047 0.000 2.109 95 L HA -0.172 4.012 4.340 -0.260 0.000 0.207 95 L C 1.508 178.416 176.870 0.063 0.000 1.086 95 L CA 3.251 58.067 54.840 -0.041 0.000 0.760 95 L CB -0.399 41.746 42.059 0.144 0.000 0.910 95 L HN -0.133 8.218 8.230 0.202 0.000 0.437 96 C N -0.363 119.073 119.300 0.228 0.000 2.422 96 C HA -0.407 4.420 4.460 0.612 0.000 0.279 96 C C 1.862 176.988 174.990 0.228 0.000 1.305 96 C CA 4.081 63.298 59.018 0.330 0.000 1.757 96 C CB -2.331 25.541 27.740 0.222 0.000 1.962 96 C HN 0.498 8.751 8.230 0.211 0.104 0.499 97 E N 0.765 121.037 120.200 0.119 0.000 2.072 97 E HA -0.294 4.114 4.350 0.097 0.000 0.191 97 E C 1.868 178.479 176.600 0.018 0.000 0.985 97 E CA 2.580 59.026 56.400 0.077 0.000 0.801 97 E CB -0.757 28.991 29.700 0.080 0.000 0.750 97 E HN -0.500 7.812 8.360 0.110 0.113 0.452 98 M N -0.768 118.773 119.600 -0.099 0.000 2.108 98 M HA -0.374 3.987 4.480 -0.198 0.000 0.261 98 M C 2.119 178.332 176.300 -0.145 0.000 1.066 98 M CA 3.676 58.839 55.300 -0.227 0.000 1.107 98 M CB -0.643 31.701 32.600 -0.427 0.000 1.356 98 M HN -0.700 7.420 8.290 -0.129 0.093 0.406 99 Y N -1.070 119.294 120.300 0.106 0.000 2.128 99 Y HA -0.234 4.586 4.550 0.450 0.000 0.284 99 Y C 2.656 178.630 175.900 0.124 0.000 1.154 99 Y CA 2.748 60.986 58.100 0.230 0.000 1.149 99 Y CB -0.553 38.031 38.460 0.207 0.000 0.976 99 Y HN -0.323 7.885 8.280 0.022 0.086 0.505 100 R N -2.245 118.399 120.500 0.241 0.000 2.105 100 R HA -0.305 4.121 4.340 0.144 0.000 0.239 100 R C 2.581 178.934 176.300 0.090 0.000 1.135 100 R CA 2.957 59.142 56.100 0.141 0.000 0.967 100 R CB 0.014 30.376 30.300 0.103 0.000 0.861 100 R HN -0.602 7.815 8.270 0.246 0.000 0.442 101 R N -3.330 117.199 120.500 0.048 0.000 2.153 101 R HA -0.166 4.183 4.340 0.015 0.000 0.218 101 R C 0.867 177.167 176.300 0.001 0.000 1.072 101 R CA 2.239 58.341 56.100 0.004 0.000 0.990 101 R CB 0.178 30.451 30.300 -0.044 0.000 0.889 101 R HN -0.531 7.652 8.270 0.041 0.112 0.452 102 S N -2.806 112.905 115.700 0.017 0.000 2.660 102 S HA -0.080 4.378 4.470 -0.019 0.000 0.223 102 S C -0.005 174.668 174.600 0.123 0.000 0.963 102 S CA 0.629 58.858 58.200 0.047 0.000 0.932 102 S CB 0.050 63.311 63.200 0.101 0.000 0.775 102 S HN -0.256 7.944 8.310 0.038 0.133 0.531 103 I N 3.496 124.128 120.570 0.102 0.000 2.347 103 I HA 0.321 4.552 4.170 0.101 0.000 0.283 103 I C -2.174 173.977 176.117 0.057 0.000 1.058 103 I CA -3.479 57.876 61.300 0.090 0.000 1.202 103 I CB -0.057 37.997 38.000 0.091 0.000 1.386 103 I HN -0.701 7.343 8.210 0.085 0.216 0.475 104 P HA 0.040 4.477 4.420 0.028 0.000 0.270 104 P C -1.036 176.281 177.300 0.030 0.000 1.242 104 P CA -0.289 62.831 63.100 0.034 0.000 0.768 104 P CB -0.068 31.651 31.700 0.032 0.000 0.820 105 R N 3.190 123.705 120.500 0.025 0.000 2.637 105 R HA 0.243 4.596 4.340 0.022 0.000 0.291 105 R C -0.475 175.835 176.300 0.017 0.000 0.963 105 R CA -1.039 55.074 56.100 0.022 0.000 0.901 105 R CB 1.291 31.605 30.300 0.023 0.000 1.160 105 R HN 0.171 8.455 8.270 0.024 0.000 0.457 106 E N 1.696 121.905 120.200 0.015 0.000 2.416 106 E HA 0.009 4.365 4.350 0.012 0.000 0.254 106 E C 0.624 177.231 176.600 0.011 0.000 1.241 106 E CA 0.010 56.417 56.400 0.012 0.000 0.969 106 E CB 0.241 29.948 29.700 0.011 0.000 0.999 106 E HN 0.211 8.580 8.360 0.015 0.000 0.481 107 V N 0.000 119.920 119.914 0.009 0.000 2.409 107 V HA 0.000 4.125 4.120 0.008 0.000 0.244 107 V CA 0.000 62.305 62.300 0.009 0.000 1.235 107 V CB 0.000 31.829 31.823 0.010 0.000 1.184 107 V HN 0.000 8.195 8.190 0.009 0.000 0.556