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 1t0y_4_A DATA FIRST_RESID 1 DATA SEQUENCE MTEVYDLEIT TNATDFPMEK KYPAGMSLND LKKKLELVVG TTVDSMRIQL DATA SEQUENCE FDGDDQLKGE LTDGAKSLKD LGVRDGYRIH AVDVTGGNED 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 M HA 0.000 4.465 4.480 -0.026 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 1.892 116.421 114.554 -0.042 0.000 2.738 2 T HA -0.018 4.299 4.350 -0.055 0.000 0.293 2 T C -1.170 173.481 174.700 -0.083 0.000 0.913 2 T CA 0.535 62.603 62.100 -0.054 0.000 1.103 2 T CB -0.020 68.823 68.868 -0.041 0.000 0.880 2 T HN -0.269 7.951 8.240 -0.033 0.000 0.526 3 E N 6.095 126.221 120.200 -0.123 0.000 2.343 3 E HA 0.220 4.447 4.350 -0.204 0.000 0.288 3 E C -2.414 173.999 176.600 -0.311 0.000 0.907 3 E CA 0.047 56.316 56.400 -0.219 0.000 0.792 3 E CB 2.365 31.941 29.700 -0.208 0.000 1.275 3 E HN 0.354 8.648 8.360 -0.110 0.000 0.402 4 V N 0.333 120.022 119.914 -0.375 0.000 2.925 4 V HA 0.601 4.752 4.120 -0.278 -0.198 0.311 4 V C -1.983 173.904 176.094 -0.346 0.000 1.104 4 V CA -1.658 60.461 62.300 -0.301 0.000 0.954 4 V CB 2.908 34.662 31.823 -0.115 0.000 1.022 4 V HN 0.176 8.157 8.190 -0.349 0.000 0.427 5 Y N 2.148 122.482 120.300 0.056 0.000 2.350 5 Y HA 0.195 4.777 4.550 0.053 0.000 0.338 5 Y C -1.067 174.885 175.900 0.087 0.000 0.961 5 Y CA -1.903 56.235 58.100 0.063 0.000 1.100 5 Y CB 3.044 41.534 38.460 0.049 0.000 1.179 5 Y HN 1.027 9.215 8.280 0.019 0.104 0.454 6 D N 4.401 124.948 120.400 0.245 0.000 2.325 6 D HA 0.327 5.234 4.640 0.149 -0.178 0.251 6 D C -0.868 175.543 176.300 0.184 0.000 1.196 6 D CA 0.969 55.070 54.000 0.169 0.000 0.866 6 D CB 0.956 41.823 40.800 0.111 0.000 1.101 6 D HN 0.540 9.064 8.370 0.256 0.000 0.476 7 L N 0.555 121.891 121.223 0.188 0.000 2.323 7 L HA 0.773 5.278 4.340 0.168 -0.064 0.265 7 L C -2.251 174.698 176.870 0.131 0.000 1.012 7 L CA -2.227 52.718 54.840 0.174 0.000 0.820 7 L CB 3.086 45.259 42.059 0.189 0.000 1.334 7 L HN 1.062 9.307 8.230 0.201 0.105 0.427 8 E N 0.601 120.863 120.200 0.103 0.000 2.113 8 E HA 0.331 4.829 4.350 0.040 -0.124 0.273 8 E C -1.578 175.058 176.600 0.061 0.000 0.924 8 E CA -1.685 54.746 56.400 0.052 0.000 0.764 8 E CB 2.482 32.186 29.700 0.007 0.000 1.104 8 E HN 0.739 9.064 8.360 0.122 0.108 0.406 9 I N 8.122 128.723 120.570 0.052 0.000 2.353 9 I HA 0.812 5.249 4.170 0.075 -0.222 0.293 9 I C -0.112 176.024 176.117 0.032 0.000 0.992 9 I CA -2.277 59.058 61.300 0.058 0.000 1.268 9 I CB -0.114 37.928 38.000 0.069 0.000 1.387 9 I HN 0.919 9.040 8.210 0.043 0.115 0.478 10 T N 5.042 119.629 114.554 0.056 0.000 2.916 10 T HA 0.593 4.966 4.350 0.037 0.000 0.292 10 T C -0.488 174.223 174.700 0.018 0.000 1.055 10 T CA -1.944 60.196 62.100 0.068 0.000 1.009 10 T CB 3.110 72.050 68.868 0.122 0.000 1.118 10 T HN 0.914 9.203 8.240 0.081 0.000 0.497 11 T N 1.646 116.206 114.554 0.011 0.000 2.792 11 T HA 0.829 5.283 4.350 -0.354 -0.317 0.303 11 T C 0.573 175.280 174.700 0.011 0.000 1.310 11 T CA -1.764 60.269 62.100 -0.111 0.000 1.007 11 T CB 3.813 72.649 68.868 -0.053 0.000 1.335 11 T HN -0.244 8.037 8.240 0.068 0.000 0.504 12 N N 1.454 120.148 118.700 -0.010 0.000 2.331 12 N HA -0.235 4.607 4.740 0.170 0.000 0.180 12 N C 0.556 176.099 175.510 0.055 0.000 1.019 12 N CA 2.325 55.424 53.050 0.082 0.000 0.881 12 N CB -0.438 38.088 38.487 0.064 0.000 0.972 12 N HN 0.297 8.611 8.380 -0.110 0.000 0.435 13 A N -0.017 122.821 122.820 0.031 0.000 2.132 13 A HA 0.016 4.356 4.320 0.033 0.000 0.213 13 A C -0.772 176.839 177.584 0.046 0.000 1.154 13 A CA 0.784 52.841 52.037 0.032 0.000 0.753 13 A CB 0.382 19.395 19.000 0.021 0.000 0.826 13 A HN 0.249 8.372 8.150 0.010 0.033 0.469 14 T N -4.767 109.821 114.554 0.056 0.000 2.792 14 T HA 0.163 4.564 4.350 0.085 0.000 0.280 14 T C -0.371 174.381 174.700 0.087 0.000 0.990 14 T CA -1.818 60.331 62.100 0.082 0.000 0.960 14 T CB 2.342 71.267 68.868 0.096 0.000 0.939 14 T HN -0.677 7.430 8.240 0.049 0.162 0.439 15 D N 3.822 124.284 120.400 0.103 0.000 2.366 15 D HA 0.010 4.684 4.640 0.055 0.000 0.205 15 D C -0.838 175.532 176.300 0.116 0.000 1.022 15 D CA 0.544 54.596 54.000 0.086 0.000 0.868 15 D CB 0.560 41.404 40.800 0.072 0.000 0.953 15 D HN 0.438 8.876 8.370 0.113 0.000 0.514 16 F N 1.118 121.069 119.950 0.003 0.000 2.411 16 F HA 0.312 4.836 4.527 -0.004 0.000 0.350 16 F C -2.566 173.238 175.800 0.008 0.000 1.114 16 F CA -3.856 54.145 58.000 0.002 0.000 1.135 16 F CB 1.160 40.162 39.000 0.004 0.000 1.120 16 F HN -0.744 7.680 8.300 0.269 0.038 0.495 17 P HA 0.244 4.733 4.420 -0.189 -0.182 0.284 17 P C -1.864 175.122 177.300 -0.523 0.000 1.253 17 P CA -0.947 61.905 63.100 -0.412 0.000 0.800 17 P CB 1.064 32.562 31.700 -0.338 0.000 0.961 18 M N 3.580 123.072 119.600 -0.178 0.000 2.204 18 M HA 0.342 4.764 4.480 -0.097 0.000 0.293 18 M C -1.941 174.358 176.300 -0.002 0.000 0.994 18 M CA -1.332 53.937 55.300 -0.052 0.000 0.925 18 M CB 3.797 36.452 32.600 0.092 0.000 1.577 18 M HN 0.248 8.481 8.290 -0.095 0.000 0.439 19 E N 6.158 126.360 120.200 0.003 0.000 2.331 19 E HA 0.610 5.201 4.350 0.053 -0.209 0.272 19 E C -0.708 175.930 176.600 0.064 0.000 1.036 19 E CA -0.919 55.505 56.400 0.038 0.000 0.864 19 E CB 1.228 30.944 29.700 0.027 0.000 1.035 19 E HN 0.311 8.664 8.360 -0.012 0.000 0.408 20 K N 1.021 121.482 120.400 0.102 0.000 2.477 20 K HA 0.420 4.745 4.320 0.009 0.000 0.255 20 K C -2.495 174.150 176.600 0.075 0.000 0.952 20 K CA -2.234 54.103 56.287 0.084 0.000 0.826 20 K CB 3.872 36.519 32.500 0.245 0.000 1.331 20 K HN 1.008 9.232 8.250 0.132 0.105 0.437 21 K N 2.755 123.088 120.400 -0.112 0.000 2.323 21 K HA 0.639 5.222 4.320 0.092 -0.208 0.259 21 K C -1.189 175.243 176.600 -0.280 0.000 0.947 21 K CA -1.566 54.679 56.287 -0.071 0.000 0.819 21 K CB 2.010 34.473 32.500 -0.061 0.000 1.109 21 K HN 0.181 8.292 8.250 -0.232 0.000 0.429 22 Y N 4.018 124.342 120.300 0.040 0.000 2.553 22 Y HA 0.364 4.919 4.550 0.009 0.000 0.347 22 Y C -2.479 173.414 175.900 -0.011 0.000 1.019 22 Y CA -2.574 55.539 58.100 0.021 0.000 1.032 22 Y CB 2.818 41.300 38.460 0.036 0.000 1.284 22 Y HN 0.448 8.875 8.280 0.246 0.000 0.466 23 P HA 0.002 4.538 4.420 -0.080 -0.164 0.268 23 P C -0.240 177.056 177.300 -0.006 0.000 1.205 23 P CA -0.100 62.999 63.100 -0.001 0.000 0.771 23 P CB 0.191 31.896 31.700 0.008 0.000 0.858 24 A N 4.665 127.397 122.820 -0.147 0.000 2.019 24 A HA -0.208 4.157 4.320 0.075 0.000 0.219 24 A C 0.971 178.560 177.584 0.009 0.000 1.164 24 A CA 2.916 54.900 52.037 -0.088 0.000 0.644 24 A CB 0.069 18.882 19.000 -0.313 0.000 0.805 24 A HN 0.961 8.823 8.150 -0.256 0.135 0.449 25 G N -5.090 103.699 108.800 -0.018 0.000 3.088 25 G HA2 0.005 3.970 3.960 0.008 0.000 0.212 25 G HA3 0.005 3.959 3.960 -0.010 0.000 0.212 25 G C -0.808 174.100 174.900 0.013 0.000 1.173 25 G CA -0.722 44.378 45.100 -0.000 0.000 0.779 25 G HN 0.020 8.241 8.290 -0.050 0.040 0.540 26 M N 1.197 120.814 119.600 0.029 0.000 2.288 26 M HA 0.168 4.665 4.480 0.029 0.000 0.334 26 M C -1.429 174.879 176.300 0.013 0.000 1.150 26 M CA -1.216 54.105 55.300 0.036 0.000 1.118 26 M CB 2.351 35.001 32.600 0.083 0.000 1.501 26 M HN -0.586 7.522 8.290 0.035 0.203 0.462 27 S N 2.705 118.405 115.700 -0.001 0.000 2.584 27 S HA 0.380 5.080 4.470 -0.015 -0.239 0.273 27 S C 1.015 175.583 174.600 -0.053 0.000 1.311 27 S CA -1.379 56.809 58.200 -0.019 0.000 1.034 27 S CB 1.347 64.538 63.200 -0.015 0.000 0.939 27 S HN -0.093 8.220 8.310 0.005 0.000 0.513 28 L N 1.869 123.058 121.223 -0.056 0.000 2.275 28 L HA -0.266 3.995 4.340 -0.131 0.000 0.215 28 L C 0.895 177.713 176.870 -0.086 0.000 1.119 28 L CA 2.318 57.105 54.840 -0.087 0.000 0.790 28 L CB -0.259 41.764 42.059 -0.060 0.000 0.919 28 L HN -0.103 8.104 8.230 -0.038 0.000 0.443 29 N N -0.907 117.759 118.700 -0.056 0.000 2.104 29 N HA -0.395 4.322 4.740 -0.039 0.000 0.190 29 N C 1.257 176.738 175.510 -0.049 0.000 1.024 29 N CA 3.657 56.681 53.050 -0.043 0.000 0.853 29 N CB -0.603 37.869 38.487 -0.026 0.000 1.008 29 N HN 0.166 8.471 8.380 -0.045 0.048 0.424 30 D N 0.200 120.569 120.400 -0.053 0.000 2.149 30 D HA -0.217 4.414 4.640 -0.016 0.000 0.201 30 D C 2.047 178.290 176.300 -0.094 0.000 0.972 30 D CA 2.817 56.793 54.000 -0.040 0.000 0.835 30 D CB 0.365 41.160 40.800 -0.008 0.000 0.966 30 D HN -0.765 7.472 8.370 -0.051 0.103 0.476 31 L N 0.306 121.401 121.223 -0.213 0.000 2.017 31 L HA -0.301 3.664 4.340 -0.625 0.000 0.208 31 L C 1.818 178.575 176.870 -0.188 0.000 1.073 31 L CA 3.311 57.918 54.840 -0.388 0.000 0.745 31 L CB -0.491 41.302 42.059 -0.444 0.000 0.894 31 L HN -0.696 7.312 8.230 -0.184 0.112 0.432 32 K N -1.767 118.562 120.400 -0.119 0.000 2.057 32 K HA -0.405 3.876 4.320 -0.065 0.000 0.207 32 K C 2.205 178.781 176.600 -0.040 0.000 1.049 32 K CA 3.985 60.232 56.287 -0.068 0.000 0.931 32 K CB -0.439 32.030 32.500 -0.051 0.000 0.714 32 K HN 0.445 8.510 8.250 -0.124 0.110 0.440 33 K N -0.706 119.675 120.400 -0.033 0.000 2.103 33 K HA -0.340 3.976 4.320 -0.007 0.000 0.207 33 K C 2.332 178.937 176.600 0.008 0.000 1.048 33 K CA 2.773 59.054 56.287 -0.009 0.000 0.930 33 K CB -0.616 31.882 32.500 -0.003 0.000 0.716 33 K HN -0.109 8.037 8.250 -0.044 0.077 0.444 34 K N -0.580 119.830 120.400 0.017 0.000 2.057 34 K HA -0.204 4.152 4.320 0.060 0.000 0.206 34 K C 2.480 179.103 176.600 0.040 0.000 1.050 34 K CA 2.346 58.665 56.287 0.054 0.000 0.935 34 K CB -0.548 32.024 32.500 0.120 0.000 0.715 34 K HN -0.530 7.708 8.250 -0.005 0.009 0.439 35 L N -0.873 120.360 121.223 0.016 0.000 2.017 35 L HA -0.444 3.911 4.340 0.025 0.000 0.208 35 L C 1.934 178.807 176.870 0.005 0.000 1.073 35 L CA 3.486 58.331 54.840 0.009 0.000 0.745 35 L CB -0.492 41.558 42.059 -0.015 0.000 0.894 35 L HN -0.345 7.804 8.230 -0.006 0.078 0.432 36 E N -1.334 118.865 120.200 -0.002 0.000 2.160 36 E HA -0.313 4.035 4.350 -0.004 0.000 0.195 36 E C 2.949 179.552 176.600 0.006 0.000 0.991 36 E CA 2.759 59.158 56.400 -0.001 0.000 0.810 36 E CB -0.712 28.985 29.700 -0.005 0.000 0.742 36 E HN 0.638 8.870 8.360 -0.007 0.124 0.466 37 L N -1.877 119.354 121.223 0.013 0.000 2.141 37 L HA -0.184 4.164 4.340 0.013 0.000 0.209 37 L C 0.954 177.835 176.870 0.018 0.000 1.094 37 L CA 2.494 57.344 54.840 0.017 0.000 0.763 37 L CB -0.008 42.065 42.059 0.024 0.000 0.908 37 L HN -0.500 7.610 8.230 0.015 0.129 0.437 38 V N -2.508 117.418 119.914 0.021 0.000 2.500 38 V HA -0.282 3.851 4.120 0.022 0.000 0.243 38 V C 1.129 177.232 176.094 0.016 0.000 1.039 38 V CA 2.972 65.285 62.300 0.022 0.000 1.053 38 V CB 0.682 32.523 31.823 0.031 0.000 0.695 38 V HN -0.566 7.500 8.190 0.022 0.138 0.463 39 V N -1.704 118.217 119.914 0.011 0.000 2.788 39 V HA -0.049 4.076 4.120 0.008 0.000 0.251 39 V C 0.668 176.765 176.094 0.005 0.000 1.068 39 V CA 1.435 63.738 62.300 0.006 0.000 1.090 39 V CB 0.330 32.152 31.823 -0.002 0.000 0.710 39 V HN 0.333 8.415 8.190 0.010 0.114 0.467 40 G N -1.699 107.103 108.800 0.005 0.000 2.159 40 G HA2 -0.357 3.650 3.960 0.005 0.000 0.256 40 G HA3 -0.357 3.606 3.960 0.005 0.000 0.256 40 G C -0.364 174.537 174.900 0.002 0.000 0.977 40 G CA 0.430 45.532 45.100 0.004 0.000 0.652 40 G HN -0.011 8.168 8.290 0.006 0.115 0.531 41 T N -0.119 114.434 114.554 -0.001 0.000 2.732 41 T HA -0.069 4.280 4.350 -0.002 0.000 0.287 41 T C -0.572 174.126 174.700 -0.003 0.000 0.993 41 T CA 0.476 62.574 62.100 -0.003 0.000 0.966 41 T CB 1.239 70.103 68.868 -0.008 0.000 1.047 41 T HN -0.626 7.558 8.240 -0.002 0.055 0.527 42 T N -2.505 112.046 114.554 -0.004 0.000 2.855 42 T HA 0.219 4.567 4.350 -0.004 0.000 0.281 42 T C 1.595 176.291 174.700 -0.007 0.000 1.007 42 T CA -2.302 59.796 62.100 -0.004 0.000 1.009 42 T CB 2.207 71.074 68.868 -0.002 0.000 0.983 42 T HN 0.108 8.346 8.240 -0.004 0.000 0.455 43 V N 2.829 122.738 119.914 -0.008 0.000 2.392 43 V HA -0.437 3.767 4.120 -0.015 -0.093 0.249 43 V C 1.556 177.644 176.094 -0.010 0.000 1.059 43 V CA 3.557 65.850 62.300 -0.011 0.000 1.051 43 V CB -0.553 31.263 31.823 -0.012 0.000 0.658 43 V HN 0.558 8.744 8.190 -0.007 0.000 0.455 44 D N -1.591 118.805 120.400 -0.007 0.000 2.144 44 D HA -0.209 4.427 4.640 -0.007 0.000 0.200 44 D C 1.120 177.418 176.300 -0.004 0.000 0.978 44 D CA 2.564 56.561 54.000 -0.006 0.000 0.833 44 D CB 0.075 40.873 40.800 -0.004 0.000 0.961 44 D HN 0.193 8.544 8.370 -0.006 0.016 0.470 45 S N -1.287 114.411 115.700 -0.004 0.000 2.593 45 S HA 0.091 4.561 4.470 0.000 0.000 0.217 45 S C -1.534 173.064 174.600 -0.004 0.000 0.966 45 S CA 0.881 59.080 58.200 -0.002 0.000 0.914 45 S CB 0.597 63.796 63.200 -0.001 0.000 0.776 45 S HN -0.435 7.873 8.310 -0.004 0.000 0.523 46 M N 2.685 122.280 119.600 -0.009 0.000 2.114 46 M HA 0.372 4.995 4.480 -0.016 -0.153 0.332 46 M C -2.095 174.196 176.300 -0.016 0.000 1.014 46 M CA -1.245 54.045 55.300 -0.016 0.000 0.956 46 M CB 2.557 35.144 32.600 -0.022 0.000 1.551 46 M HN -0.789 7.296 8.290 -0.009 0.200 0.427 47 R N 5.588 126.080 120.500 -0.012 0.000 2.474 47 R HA 0.373 4.710 4.340 -0.005 0.000 0.295 47 R C -2.077 174.220 176.300 -0.004 0.000 0.980 47 R CA -1.560 54.540 56.100 -0.000 0.000 0.934 47 R CB 2.861 33.173 30.300 0.020 0.000 1.101 47 R HN 1.004 9.163 8.270 -0.013 0.104 0.469 48 I N 3.405 123.978 120.570 0.005 0.000 2.382 48 I HA 0.675 5.059 4.170 0.009 -0.208 0.286 48 I C -0.825 175.317 176.117 0.042 0.000 1.002 48 I CA -2.635 58.674 61.300 0.015 0.000 1.135 48 I CB 0.382 38.378 38.000 -0.007 0.000 1.288 48 I HN 0.434 8.646 8.210 0.002 0.000 0.448 49 Q N 5.666 125.533 119.800 0.111 0.000 2.306 49 Q HA 0.537 4.946 4.340 -0.029 -0.086 0.265 49 Q C -2.017 174.007 176.000 0.040 0.000 1.022 49 Q CA -1.588 54.242 55.803 0.046 0.000 0.853 49 Q CB 4.118 32.895 28.738 0.065 0.000 1.327 49 Q HN 1.125 9.383 8.270 0.174 0.117 0.449 50 L N 2.060 123.210 121.223 -0.122 0.000 2.333 50 L HA 0.804 5.394 4.340 0.131 -0.171 0.280 50 L C -2.365 174.392 176.870 -0.188 0.000 1.004 50 L CA -1.278 53.545 54.840 -0.030 0.000 0.820 50 L CB 2.765 44.824 42.059 -0.000 0.000 1.247 50 L HN 0.842 8.947 8.230 -0.207 0.000 0.416 51 F N 4.838 124.830 119.950 0.069 0.000 2.522 51 F HA 0.797 5.499 4.527 0.018 -0.164 0.324 51 F C -0.114 175.703 175.800 0.028 0.000 1.077 51 F CA -1.840 56.176 58.000 0.027 0.000 0.944 51 F CB 3.510 42.502 39.000 -0.014 0.000 1.175 51 F HN 1.108 9.542 8.300 0.401 0.107 0.468 52 D N 2.540 123.010 120.400 0.117 0.000 2.425 52 D HA -0.005 4.506 4.640 -0.215 0.000 0.274 52 D C 0.803 176.898 176.300 -0.342 0.000 1.242 52 D CA -0.786 53.099 54.000 -0.192 0.000 1.060 52 D CB 1.158 41.850 40.800 -0.180 0.000 1.112 52 D HN -0.000 8.447 8.370 0.129 0.000 0.561 53 G N -4.667 103.747 108.800 -0.644 0.000 2.443 53 G HA2 -0.235 3.702 3.960 -0.340 0.000 0.219 53 G HA3 -0.235 3.457 3.960 -0.446 0.000 0.219 53 G C -0.310 174.467 174.900 -0.206 0.000 1.131 53 G CA 1.409 46.262 45.100 -0.411 0.000 0.775 53 G HN 0.214 7.943 8.290 -0.936 0.000 0.547 54 D N -0.731 119.568 120.400 -0.168 0.000 2.165 54 D HA -0.012 4.573 4.640 -0.092 0.000 0.213 54 D C 0.833 177.093 176.300 -0.066 0.000 0.983 54 D CA 3.632 57.574 54.000 -0.096 0.000 0.881 54 D CB 1.059 41.817 40.800 -0.071 0.000 1.028 54 D HN -0.422 8.251 8.370 -0.203 -0.425 0.457 55 D N -4.654 115.731 120.400 -0.025 0.000 1.549 55 D HA 0.004 4.628 4.640 -0.028 0.000 0.673 55 D C -0.904 175.488 176.300 0.153 0.000 0.858 55 D CA 0.711 54.719 54.000 0.014 0.000 1.191 55 D CB 2.187 42.979 40.800 -0.013 0.000 1.664 55 D HN -0.078 8.650 8.370 -0.022 -0.371 0.479 56 Q N -0.915 118.951 119.800 0.110 0.000 2.315 56 Q HA -0.103 4.328 4.340 0.152 0.000 0.289 56 Q C -0.987 175.094 176.000 0.135 0.000 1.044 56 Q CA -0.007 55.870 55.803 0.124 0.000 0.920 56 Q CB 0.513 29.276 28.738 0.042 0.000 1.214 56 Q HN -0.373 7.991 8.270 0.047 -0.065 0.392 57 L N 4.341 125.582 121.223 0.031 0.000 2.433 57 L HA -0.065 3.921 4.340 -0.795 -0.122 0.275 57 L C -0.036 176.702 176.870 -0.221 0.000 1.128 57 L CA 0.554 55.162 54.840 -0.387 0.000 0.875 57 L CB -0.114 41.658 42.059 -0.478 0.000 1.171 57 L HN 0.386 8.672 8.230 0.094 0.000 0.463 58 K N 6.123 126.396 120.400 -0.211 0.000 2.098 58 K HA 0.088 4.365 4.320 -0.071 0.000 0.203 58 K C 0.691 177.215 176.600 -0.127 0.000 1.051 58 K CA 0.144 56.367 56.287 -0.107 0.000 0.957 58 K CB 0.881 33.358 32.500 -0.039 0.000 0.738 58 K HN 0.821 8.905 8.250 -0.278 0.000 0.447 59 G N -1.834 106.857 108.800 -0.182 0.000 2.323 59 G HA2 -0.034 3.838 3.960 -0.147 0.000 0.291 59 G HA3 -0.034 3.867 3.960 -0.099 0.000 0.291 59 G C -3.217 171.593 174.900 -0.150 0.000 1.278 59 G CA 0.175 45.187 45.100 -0.146 0.000 0.860 59 G HN -0.789 7.354 8.290 -0.246 0.000 0.504 60 E N -0.326 119.817 120.200 -0.094 0.000 2.171 60 E HA 0.364 4.762 4.350 -0.071 -0.090 0.271 60 E C -0.722 175.852 176.600 -0.044 0.000 0.916 60 E CA -1.268 55.094 56.400 -0.064 0.000 0.774 60 E CB 1.719 31.394 29.700 -0.042 0.000 1.128 60 E HN 0.018 8.332 8.360 -0.077 0.000 0.403 61 L N 6.891 128.094 121.223 -0.033 0.000 2.814 61 L HA 0.285 4.606 4.340 -0.031 0.000 0.183 61 L C 1.034 177.891 176.870 -0.022 0.000 1.362 61 L CA 0.445 55.268 54.840 -0.029 0.000 1.674 61 L CB 0.655 42.696 42.059 -0.029 0.000 1.673 61 L HN 0.691 8.905 8.230 -0.027 0.000 0.869 62 T N -4.269 110.272 114.554 -0.021 0.000 6.412 62 T HA -0.287 4.049 4.350 -0.023 0.000 0.279 62 T C -1.490 173.197 174.700 -0.022 0.000 2.177 62 T CA 1.060 63.148 62.100 -0.020 0.000 3.599 62 T CB -0.569 68.290 68.868 -0.014 0.000 1.259 62 T HN -0.241 7.986 8.240 -0.022 0.000 1.146 63 D N -0.450 119.937 120.400 -0.022 0.000 2.351 63 D HA 0.071 4.701 4.640 -0.018 0.000 0.251 63 D C -0.406 175.880 176.300 -0.023 0.000 1.137 63 D CA 0.820 54.808 54.000 -0.020 0.000 0.879 63 D CB 0.552 41.341 40.800 -0.019 0.000 1.181 63 D HN -0.364 7.892 8.370 -0.023 0.100 0.448 64 G N -0.041 108.746 108.800 -0.021 0.000 3.441 64 G HA2 0.032 3.976 3.960 -0.027 0.000 0.263 64 G HA3 0.032 4.050 3.960 -0.028 -0.075 0.263 64 G C -0.465 174.424 174.900 -0.017 0.000 1.014 64 G CA 0.116 45.202 45.100 -0.024 0.000 0.833 64 G HN 0.233 8.512 8.290 -0.018 0.000 0.514 65 A N -1.310 121.502 122.820 -0.014 0.000 2.208 65 A HA 0.103 4.418 4.320 -0.009 0.000 0.209 65 A C -0.185 177.393 177.584 -0.009 0.000 1.161 65 A CA 0.926 52.957 52.037 -0.010 0.000 0.782 65 A CB 0.044 19.038 19.000 -0.009 0.000 0.816 65 A HN -0.096 8.045 8.150 -0.014 0.000 0.477 66 K N -2.161 118.233 120.400 -0.011 0.000 2.221 66 K HA 0.243 4.559 4.320 -0.006 0.000 0.243 66 K C -1.327 175.269 176.600 -0.007 0.000 0.968 66 K CA -1.684 54.598 56.287 -0.008 0.000 0.846 66 K CB 2.324 34.817 32.500 -0.011 0.000 1.141 66 K HN -0.518 7.643 8.250 -0.014 0.080 0.434 67 S N -0.462 115.238 115.700 0.000 0.000 2.669 67 S HA 0.302 4.855 4.470 0.005 -0.080 0.270 67 S C 1.591 176.199 174.600 0.015 0.000 1.225 67 S CA -0.393 57.812 58.200 0.009 0.000 0.991 67 S CB 1.141 64.352 63.200 0.017 0.000 0.987 67 S HN 0.110 8.421 8.310 0.002 0.000 0.552 68 L N 1.609 122.852 121.223 0.035 0.000 2.127 68 L HA -0.368 3.979 4.340 0.012 0.000 0.211 68 L C 1.637 178.547 176.870 0.067 0.000 1.089 68 L CA 3.928 58.800 54.840 0.052 0.000 0.757 68 L CB -0.799 41.332 42.059 0.120 0.000 0.899 68 L HN 0.617 8.869 8.230 0.037 0.000 0.434 69 K N -0.440 120.023 120.400 0.106 0.000 2.103 69 K HA -0.250 4.166 4.320 0.161 0.000 0.204 69 K C 1.758 178.379 176.600 0.035 0.000 1.052 69 K CA 2.296 58.653 56.287 0.117 0.000 0.945 69 K CB -0.649 31.926 32.500 0.125 0.000 0.722 69 K HN -0.014 8.266 8.250 0.092 0.025 0.443 70 D N -1.287 119.124 120.400 0.020 0.000 2.178 70 D HA -0.194 4.448 4.640 0.003 0.000 0.202 70 D C 1.842 178.134 176.300 -0.014 0.000 0.974 70 D CA 2.666 56.667 54.000 0.002 0.000 0.841 70 D CB 0.023 40.823 40.800 0.001 0.000 0.953 70 D HN -0.075 8.209 8.370 0.025 0.102 0.478 71 L N -3.389 117.822 121.223 -0.020 0.000 2.492 71 L HA -0.054 4.267 4.340 -0.032 0.000 0.223 71 L C 0.644 177.476 176.870 -0.063 0.000 1.132 71 L CA 0.600 55.418 54.840 -0.037 0.000 0.850 71 L CB 0.699 42.736 42.059 -0.036 0.000 0.966 71 L HN -0.300 7.908 8.230 -0.010 0.016 0.454 72 G N -2.603 106.150 108.800 -0.079 0.000 2.142 72 G HA2 -0.348 3.535 3.960 -0.128 0.000 0.225 72 G HA3 -0.348 3.542 3.960 -0.117 0.000 0.225 72 G C -0.346 174.395 174.900 -0.266 0.000 1.015 72 G CA -0.081 44.936 45.100 -0.138 0.000 0.716 72 G HN -0.673 7.403 8.290 -0.052 0.183 0.508 73 V N 1.510 121.269 119.914 -0.259 0.000 2.546 73 V HA 0.021 3.845 4.120 -0.493 0.000 0.284 73 V C -0.805 174.846 176.094 -0.738 0.000 1.050 73 V CA -0.281 61.778 62.300 -0.401 0.000 0.981 73 V CB 0.367 32.093 31.823 -0.162 0.000 0.990 73 V HN 0.219 8.321 8.190 -0.147 0.000 0.474 74 R N 3.120 122.939 120.500 -1.135 0.000 3.018 74 R HA 0.281 3.070 4.340 -2.584 0.000 0.243 74 R C -1.973 173.895 176.300 -0.720 0.000 1.315 74 R CA -1.926 53.306 56.100 -1.448 0.000 1.039 74 R CB 2.977 32.644 30.300 -1.055 0.000 1.315 74 R HN 0.274 7.768 8.270 -1.294 0.000 0.492 75 D N -0.979 119.221 120.400 -0.334 0.000 2.304 75 D HA -0.046 4.829 4.640 0.189 -0.121 0.247 75 D C 0.691 177.152 176.300 0.269 0.000 1.089 75 D CA 0.318 54.412 54.000 0.156 0.000 0.910 75 D CB 0.351 41.327 40.800 0.293 0.000 1.199 75 D HN 0.047 8.152 8.370 -0.441 0.000 0.426 76 G N 1.541 110.470 108.800 0.215 0.000 2.143 76 G HA2 -0.423 3.583 3.960 0.077 0.000 0.249 76 G HA3 -0.423 3.582 3.960 0.074 0.000 0.249 76 G C -1.484 173.464 174.900 0.079 0.000 0.981 76 G CA 0.540 45.712 45.100 0.120 0.000 0.665 76 G HN 1.017 9.305 8.290 0.192 0.117 0.528 77 Y N -0.741 119.556 120.300 -0.004 0.000 2.403 77 Y HA 0.126 4.685 4.550 0.015 0.000 0.323 77 Y C -1.035 174.891 175.900 0.044 0.000 1.226 77 Y CA -0.554 57.551 58.100 0.009 0.000 1.235 77 Y CB 1.464 39.909 38.460 -0.024 0.000 1.248 77 Y HN -1.012 7.454 8.280 0.383 0.043 0.489 78 R N 0.119 120.744 120.500 0.208 0.000 2.295 78 R HA 0.623 5.268 4.340 0.132 -0.226 0.324 78 R C -1.062 175.397 176.300 0.264 0.000 0.968 78 R CA -0.833 55.376 56.100 0.183 0.000 0.837 78 R CB 1.433 31.803 30.300 0.118 0.000 1.133 78 R HN 0.674 9.075 8.270 0.218 0.000 0.450 79 I N 4.805 125.497 120.570 0.203 0.000 2.330 79 I HA 0.422 4.891 4.170 0.231 -0.159 0.289 79 I C -1.435 174.811 176.117 0.216 0.000 1.001 79 I CA -1.612 59.803 61.300 0.193 0.000 1.193 79 I CB 1.017 39.076 38.000 0.098 0.000 1.345 79 I HN 0.941 9.135 8.210 0.156 0.108 0.461 80 H N 10.063 129.251 119.070 0.197 0.000 2.519 80 H HA 0.485 5.298 4.556 0.117 -0.187 0.316 80 H C -1.878 173.520 175.328 0.115 0.000 1.065 80 H CA -2.218 53.940 56.048 0.183 0.000 1.264 80 H CB 2.259 32.252 29.762 0.386 0.000 1.413 80 H HN 1.196 9.606 8.280 0.398 0.109 0.465 81 A N 7.529 130.118 122.820 -0.385 0.000 2.305 81 A HA 0.972 5.375 4.320 -0.182 -0.192 0.322 81 A C -2.429 174.872 177.584 -0.472 0.000 1.187 81 A CA -2.251 49.604 52.037 -0.303 0.000 0.825 81 A CB 2.850 21.762 19.000 -0.147 0.000 1.164 81 A HN 1.200 9.034 8.150 -0.336 0.115 0.498 82 V N 1.745 121.511 119.914 -0.248 0.000 2.777 82 V HA 0.383 4.412 4.120 -0.152 0.000 0.306 82 V C -2.229 173.842 176.094 -0.039 0.000 1.112 82 V CA -1.927 60.291 62.300 -0.135 0.000 0.917 82 V CB 3.994 35.818 31.823 0.000 0.000 1.018 82 V HN 0.676 8.779 8.190 -0.145 0.000 0.426 83 D N 7.328 127.716 120.400 -0.020 0.000 2.351 83 D HA 0.094 4.863 4.640 -0.009 -0.135 0.251 83 D C 0.213 176.520 176.300 0.012 0.000 1.137 83 D CA 0.402 54.400 54.000 -0.004 0.000 0.879 83 D CB 0.850 41.649 40.800 -0.002 0.000 1.181 83 D HN 0.340 8.848 8.370 -0.022 -0.151 0.448 84 V N 4.253 124.174 119.914 0.011 0.000 3.644 84 V HA 0.094 4.229 4.120 0.024 0.000 0.267 84 V C 1.449 177.550 176.094 0.013 0.000 1.277 84 V CA 0.553 62.863 62.300 0.016 0.000 1.096 84 V CB 0.313 32.145 31.823 0.014 0.000 0.828 84 V HN 0.866 9.060 8.190 0.005 0.000 0.446 85 T N 3.017 117.577 114.554 0.009 0.000 2.833 85 T HA -0.308 4.046 4.350 0.007 0.000 0.269 85 T C 1.014 175.719 174.700 0.009 0.000 1.054 85 T CA 3.547 65.652 62.100 0.008 0.000 1.135 85 T CB -0.330 68.541 68.868 0.005 0.000 0.869 85 T HN -0.157 8.268 8.240 0.007 -0.181 0.466 86 G N -1.434 107.373 108.800 0.012 0.000 2.985 86 G HA2 0.160 4.126 3.960 0.011 0.000 0.209 86 G HA3 0.160 4.213 3.960 0.014 -0.085 0.209 86 G C 0.223 175.132 174.900 0.015 0.000 1.165 86 G CA -0.695 44.413 45.100 0.013 0.000 0.776 86 G HN -0.230 8.364 8.290 0.012 -0.296 0.541 87 G N 1.351 110.161 108.800 0.017 0.000 2.179 87 G HA2 -0.303 3.668 3.960 0.018 0.000 0.257 87 G HA3 -0.303 3.666 3.960 0.016 0.000 0.257 87 G C -0.603 174.311 174.900 0.023 0.000 1.010 87 G CA 0.368 45.479 45.100 0.018 0.000 0.736 87 G HN -0.169 7.925 8.290 0.016 0.206 0.513 88 N N -0.387 118.330 118.700 0.029 0.000 2.456 88 N HA -0.013 4.747 4.740 0.033 0.000 0.288 88 N C -0.242 175.299 175.510 0.052 0.000 1.059 88 N CA -0.819 52.253 53.050 0.037 0.000 0.946 88 N CB 1.208 39.717 38.487 0.038 0.000 1.150 88 N HN -0.595 7.759 8.380 0.027 0.042 0.479 89 E N -2.001 118.233 120.200 0.057 0.000 2.637 89 E HA -0.377 4.011 4.350 0.063 0.000 0.265 89 E C -0.533 176.105 176.600 0.064 0.000 1.073 89 E CA 0.964 57.409 56.400 0.074 0.000 0.778 89 E CB -1.901 27.875 29.700 0.127 0.000 1.362 89 E HN 0.530 8.919 8.360 0.047 0.000 0.413 90 D N 0.000 120.426 120.400 0.044 0.000 6.856 90 D HA 0.000 4.661 4.640 0.036 0.000 0.175 90 D CA 0.000 54.020 54.000 0.034 0.000 0.868 90 D CB 0.000 40.814 40.800 0.024 0.000 0.688 90 D HN 0.000 8.375 8.370 0.038 0.018 0.683