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 3aa9_1_A DATA FIRST_RESID 9 DATA SEQUENCE TASVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYVVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASLR 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 9 T HA 0.000 4.350 4.350 0.000 0.000 0.228 9 T C 0.000 174.702 174.700 0.004 0.000 1.109 9 T CA 0.000 62.102 62.100 0.003 0.000 1.349 9 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 10 A N 1.232 124.057 122.820 0.009 0.000 2.440 10 A HA 0.755 5.077 4.320 0.003 0.000 0.251 10 A C 0.760 178.354 177.584 0.017 0.000 1.089 10 A CA -0.145 51.900 52.037 0.013 0.000 0.779 10 A CB 0.559 19.569 19.000 0.017 0.000 1.022 10 A HN 0.443 8.593 8.150 0.000 0.000 0.492 11 S N 0.321 116.032 115.700 0.018 0.000 2.632 11 S HA 0.666 5.138 4.470 0.003 0.000 0.271 11 S C -0.137 174.485 174.600 0.037 0.000 1.260 11 S CA 0.190 58.404 58.200 0.022 0.000 1.010 11 S CB 0.552 63.767 63.200 0.025 0.000 0.965 11 S HN 1.941 10.251 8.310 0.000 0.000 0.534 12 V N 1.251 121.189 119.914 0.040 0.000 3.216 12 V HA 0.879 5.001 4.120 0.003 0.000 0.302 12 V C -0.668 175.457 176.094 0.052 0.000 1.286 12 V CA -0.799 61.528 62.300 0.045 0.000 1.048 12 V CB 1.222 33.067 31.823 0.037 0.000 1.081 12 V HN 0.969 9.159 8.190 0.000 0.000 0.442 13 V N 0.013 119.958 119.914 0.052 0.000 2.628 13 V HA 0.945 5.066 4.120 0.003 0.000 0.306 13 V C -0.456 175.663 176.094 0.042 0.000 1.045 13 V CA -0.663 61.669 62.300 0.054 0.000 0.905 13 V CB 1.472 33.331 31.823 0.059 0.000 0.997 13 V HN 0.986 9.176 8.190 0.000 0.000 0.436 14 V N 5.622 125.559 119.914 0.040 0.000 2.417 14 V HA 0.486 4.607 4.120 0.003 0.000 0.291 14 V C -0.050 176.062 176.094 0.030 0.000 1.024 14 V CA -0.495 61.824 62.300 0.032 0.000 0.861 14 V CB 1.497 33.339 31.823 0.031 0.000 0.985 14 V HN 0.828 9.018 8.190 0.000 0.000 0.436 15 L N 4.611 125.848 121.223 0.024 0.000 2.275 15 L HA 0.629 4.970 4.340 0.003 0.000 0.288 15 L C -0.317 176.563 176.870 0.016 0.000 1.046 15 L CA -0.165 54.688 54.840 0.020 0.000 0.805 15 L CB 1.455 43.524 42.059 0.017 0.000 1.193 15 L HN 0.721 8.951 8.230 0.000 0.000 0.426 16 C N 2.062 121.375 119.300 0.021 0.000 2.609 16 C HA 0.613 5.075 4.460 0.003 0.000 0.313 16 C C 0.134 175.146 174.990 0.036 0.000 1.175 16 C CA -0.183 58.850 59.018 0.024 0.000 1.434 16 C CB 1.836 29.605 27.740 0.048 0.000 2.005 16 C HN 0.844 9.074 8.230 0.000 0.000 0.471 17 T N 4.721 119.299 114.554 0.040 0.000 2.743 17 T HA 0.651 5.002 4.350 0.003 0.000 0.292 17 T C 0.089 174.864 174.700 0.125 0.000 0.972 17 T CA -0.032 62.101 62.100 0.056 0.000 0.967 17 T CB 1.009 69.907 68.868 0.050 0.000 0.926 17 T HN 1.032 9.272 8.240 0.000 0.000 0.459 18 A N 5.428 128.278 122.820 0.050 0.000 2.325 18 A HA 0.727 5.049 4.320 0.003 0.000 0.333 18 A C -1.422 176.116 177.584 -0.076 0.000 1.155 18 A CA -1.836 50.172 52.037 -0.049 0.000 0.814 18 A CB 0.976 19.928 19.000 -0.080 0.000 1.206 18 A HN 0.504 8.654 8.150 0.000 0.000 0.482 19 P HA -0.035 4.385 4.420 0.000 0.000 0.219 19 P C -0.245 177.116 177.300 0.101 0.000 1.150 19 P CA 1.530 64.618 63.100 -0.021 0.000 0.814 19 P CB -0.069 31.564 31.700 -0.112 0.000 0.787 20 D N -3.064 117.362 120.400 0.043 0.000 2.643 20 D HA 0.157 4.798 4.640 0.003 0.000 0.283 20 D C 0.672 177.014 176.300 0.069 0.000 1.242 20 D CA -0.855 53.218 54.000 0.121 0.000 0.863 20 D CB 0.511 41.341 40.800 0.049 0.000 1.382 20 D HN -0.288 8.082 8.370 0.000 0.000 0.444 21 E N -0.372 119.884 120.200 0.093 0.000 2.072 21 E HA -0.149 4.203 4.350 0.003 0.000 0.191 21 E C 2.013 178.617 176.600 0.007 0.000 0.985 21 E CA 1.400 57.832 56.400 0.053 0.000 0.801 21 E CB -0.189 29.547 29.700 0.061 0.000 0.750 21 E HN 0.508 8.868 8.360 0.000 0.000 0.452 22 A N 0.127 122.943 122.820 -0.007 0.000 1.908 22 A HA -0.197 4.124 4.320 0.003 0.000 0.218 22 A C 2.352 179.911 177.584 -0.042 0.000 1.181 22 A CA 2.061 54.084 52.037 -0.022 0.000 0.627 22 A CB -0.912 18.073 19.000 -0.025 0.000 0.818 22 A HN 0.265 8.415 8.150 0.000 0.000 0.445 23 T N 0.225 114.741 114.554 -0.064 0.000 2.777 23 T HA 0.012 4.364 4.350 0.003 0.000 0.266 23 T C 2.234 176.871 174.700 -0.106 0.000 1.040 23 T CA 1.514 63.546 62.100 -0.113 0.000 1.141 23 T CB -0.453 68.300 68.868 -0.193 0.000 0.868 23 T HN 0.600 8.840 8.240 0.000 0.000 0.444 24 A N 1.523 124.299 122.820 -0.074 0.000 1.902 24 A HA -0.184 4.138 4.320 0.003 0.000 0.217 24 A C 2.297 179.862 177.584 -0.032 0.000 1.181 24 A CA 1.528 53.537 52.037 -0.048 0.000 0.623 24 A CB -0.618 18.370 19.000 -0.019 0.000 0.818 24 A HN 0.562 8.712 8.150 0.000 0.000 0.443 25 Q N -0.587 119.197 119.800 -0.026 0.000 2.079 25 Q HA -0.170 4.172 4.340 0.003 0.000 0.200 25 Q C 1.492 177.473 176.000 -0.032 0.000 0.974 25 Q CA 1.390 57.180 55.803 -0.020 0.000 0.840 25 Q CB -0.258 28.471 28.738 -0.014 0.000 0.898 25 Q HN 0.583 8.853 8.270 0.000 0.000 0.430 26 D N 0.837 121.211 120.400 -0.044 0.000 2.117 26 D HA -0.113 4.529 4.640 0.003 0.000 0.197 26 D C 1.992 178.251 176.300 -0.069 0.000 0.987 26 D CA 0.891 54.858 54.000 -0.055 0.000 0.829 26 D CB -0.164 40.603 40.800 -0.056 0.000 0.961 26 D HN 0.173 8.543 8.370 0.000 0.000 0.460 27 L N 0.628 121.814 121.223 -0.063 0.000 2.017 27 L HA -0.164 4.178 4.340 0.003 0.000 0.208 27 L C 2.561 179.405 176.870 -0.042 0.000 1.073 27 L CA 1.232 56.041 54.840 -0.051 0.000 0.745 27 L CB -0.526 41.518 42.059 -0.026 0.000 0.894 27 L HN -0.016 8.214 8.230 0.000 0.000 0.432 28 A N 0.239 123.043 122.820 -0.027 0.000 1.851 28 A HA -0.238 4.083 4.320 0.003 0.000 0.216 28 A C 2.522 180.090 177.584 -0.025 0.000 1.195 28 A CA 2.034 54.062 52.037 -0.015 0.000 0.622 28 A CB -0.954 18.045 19.000 -0.002 0.000 0.831 28 A HN 0.414 8.564 8.150 0.000 0.000 0.444 29 A N -0.705 122.097 122.820 -0.031 0.000 2.024 29 A HA -0.177 4.144 4.320 0.003 0.000 0.220 29 A C 2.047 179.598 177.584 -0.056 0.000 1.164 29 A CA 2.495 54.511 52.037 -0.035 0.000 0.643 29 A CB -0.377 18.603 19.000 -0.033 0.000 0.806 29 A HN 0.506 8.656 8.150 0.000 0.000 0.451 30 K N 0.087 120.437 120.400 -0.084 0.000 2.005 30 K HA -0.069 4.253 4.320 0.003 0.000 0.206 30 K C 1.888 178.429 176.600 -0.099 0.000 1.044 30 K CA 1.857 58.067 56.287 -0.128 0.000 0.942 30 K CB -0.804 31.555 32.500 -0.236 0.000 0.727 30 K HN 0.445 8.695 8.250 0.000 0.000 0.439 31 V N -0.211 119.658 119.914 -0.075 0.000 2.568 31 V HA -0.153 3.969 4.120 0.003 0.000 0.253 31 V C 2.028 178.091 176.094 -0.051 0.000 1.072 31 V CA 1.705 63.977 62.300 -0.047 0.000 1.084 31 V CB -0.710 31.102 31.823 -0.019 0.000 0.676 31 V HN 0.236 8.426 8.190 0.000 0.000 0.469 32 L N 0.409 121.603 121.223 -0.047 0.000 2.109 32 L HA 0.074 4.416 4.340 0.003 0.000 0.207 32 L C 2.988 179.825 176.870 -0.056 0.000 1.086 32 L CA 1.359 56.170 54.840 -0.049 0.000 0.760 32 L CB -0.777 41.269 42.059 -0.022 0.000 0.910 32 L HN 0.413 8.643 8.230 0.000 0.000 0.437 33 A N -0.390 122.400 122.820 -0.051 0.000 1.929 33 A HA -0.138 4.184 4.320 0.003 0.000 0.216 33 A C 2.094 179.648 177.584 -0.050 0.000 1.176 33 A CA 1.096 53.105 52.037 -0.047 0.000 0.628 33 A CB -0.239 18.733 19.000 -0.047 0.000 0.816 33 A HN 0.309 8.459 8.150 0.000 0.000 0.444 34 E N -0.034 120.135 120.200 -0.052 0.000 2.418 34 E HA -0.074 4.278 4.350 0.003 0.000 0.197 34 E C -0.235 176.334 176.600 -0.052 0.000 1.026 34 E CA 0.484 56.861 56.400 -0.039 0.000 0.862 34 E CB -0.165 29.520 29.700 -0.026 0.000 0.799 34 E HN 0.551 8.911 8.360 0.000 0.000 0.518 35 K N -0.178 120.172 120.400 -0.083 0.000 3.117 35 K HA -0.187 4.135 4.320 0.003 0.000 0.269 35 K C 0.721 177.207 176.600 -0.189 0.000 1.098 35 K CA 0.301 56.505 56.287 -0.139 0.000 0.785 35 K CB -1.769 30.650 32.500 -0.134 0.000 1.242 35 K HN 0.206 8.456 8.250 0.000 0.000 0.491 36 L N -0.919 120.228 121.223 -0.127 0.000 2.556 36 L HA 0.203 4.545 4.340 0.003 0.000 0.226 36 L C 0.822 177.617 176.870 -0.125 0.000 1.089 36 L CA 0.374 55.154 54.840 -0.099 0.000 0.864 36 L CB 0.517 42.578 42.059 0.003 0.000 1.067 36 L HN 0.320 8.550 8.230 0.000 0.000 0.477 37 A N -0.997 121.747 122.820 -0.127 0.000 2.475 37 A HA 0.734 5.056 4.320 0.003 0.000 0.301 37 A C 0.311 177.807 177.584 -0.147 0.000 1.059 37 A CA 0.075 52.049 52.037 -0.105 0.000 0.710 37 A CB 1.496 20.472 19.000 -0.040 0.000 1.288 37 A HN 0.028 8.178 8.150 0.000 0.000 0.408 38 A N 0.030 122.749 122.820 -0.168 0.000 2.030 38 A HA 0.452 4.774 4.320 0.003 0.000 0.215 38 A C 0.838 178.395 177.584 -0.044 0.000 1.164 38 A CA 1.141 53.020 52.037 -0.263 0.000 0.697 38 A CB -0.495 18.229 19.000 -0.460 0.000 0.827 38 A HN 1.907 10.057 8.150 0.000 0.000 0.457 39 C N -1.955 117.388 119.300 0.071 0.000 3.241 39 C HA 0.694 5.155 4.460 0.003 0.000 0.348 39 C C -1.152 173.907 174.990 0.115 0.000 1.180 39 C CA -0.029 59.096 59.018 0.178 0.000 1.273 39 C CB 0.904 28.855 27.740 0.353 0.000 1.620 39 C HN 0.980 9.210 8.230 0.000 0.000 0.510 40 A N 3.373 126.251 122.820 0.096 0.000 2.359 40 A HA 0.797 5.119 4.320 0.003 0.000 0.303 40 A C -0.382 177.237 177.584 0.059 0.000 1.066 40 A CA -0.184 51.892 52.037 0.065 0.000 0.730 40 A CB 1.342 20.366 19.000 0.040 0.000 1.211 40 A HN 0.914 9.064 8.150 0.000 0.000 0.439 41 T N 3.365 117.950 114.554 0.051 0.000 2.771 41 T HA 0.572 4.924 4.350 0.003 0.000 0.281 41 T C -0.342 174.373 174.700 0.024 0.000 0.982 41 T CA -0.113 62.009 62.100 0.036 0.000 0.978 41 T CB 0.429 69.317 68.868 0.033 0.000 0.930 41 T HN 0.460 8.700 8.240 0.000 0.000 0.447 42 L N 4.352 125.586 121.223 0.018 0.000 2.313 42 L HA 0.612 4.953 4.340 0.003 0.000 0.283 42 L C -0.446 176.428 176.870 0.008 0.000 1.013 42 L CA -0.848 53.999 54.840 0.012 0.000 0.816 42 L CB 1.373 43.440 42.059 0.013 0.000 1.236 42 L HN 0.527 8.757 8.230 0.000 0.000 0.419 43 I N 5.206 125.774 120.570 -0.003 0.000 2.405 43 I HA 0.340 4.512 4.170 0.003 0.000 0.280 43 I C -2.082 174.019 176.117 -0.027 0.000 1.027 43 I CA -1.653 59.642 61.300 -0.009 0.000 1.161 43 I CB 1.663 39.655 38.000 -0.014 0.000 1.300 43 I HN 0.385 8.595 8.210 0.000 0.000 0.463 44 P HA 0.246 4.666 4.420 0.000 0.000 0.293 44 P C 0.548 177.842 177.300 -0.009 0.000 1.304 44 P CA -0.080 63.028 63.100 0.013 0.000 0.767 44 P CB 0.933 32.706 31.700 0.123 0.000 1.247 45 G N -1.658 107.171 108.800 0.048 0.000 2.198 45 G HA2 0.031 3.992 3.960 0.003 0.000 0.257 45 G HA3 0.031 3.992 3.960 0.003 0.000 0.257 45 G C 0.167 175.028 174.900 -0.066 0.000 1.042 45 G CA 0.181 45.338 45.100 0.095 0.000 0.791 45 G HN 0.829 9.119 8.290 0.000 0.000 0.502 46 A N -1.069 121.567 122.820 -0.306 0.000 2.387 46 A HA 1.080 5.402 4.320 0.003 0.000 0.303 46 A C 0.256 177.683 177.584 -0.262 0.000 1.145 46 A CA 0.413 52.319 52.037 -0.218 0.000 0.801 46 A CB 1.728 20.621 19.000 -0.178 0.000 1.342 46 A HN 1.874 10.024 8.150 0.000 0.000 0.440 47 T N -2.113 112.375 114.554 -0.109 0.000 2.896 47 T HA 0.723 5.075 4.350 0.003 0.000 0.297 47 T C -0.559 174.141 174.700 0.000 0.000 1.108 47 T CA -0.392 61.680 62.100 -0.046 0.000 1.004 47 T CB 1.537 70.409 68.868 0.007 0.000 1.159 47 T HN 1.311 9.551 8.240 0.000 0.000 0.499 48 S N 0.802 116.536 115.700 0.057 0.000 2.532 48 S HA 0.715 5.187 4.470 0.003 0.000 0.299 48 S C -1.428 173.260 174.600 0.147 0.000 1.105 48 S CA -0.770 57.511 58.200 0.135 0.000 1.018 48 S CB 0.181 63.505 63.200 0.208 0.000 1.021 48 S HN 0.636 8.946 8.310 0.000 0.000 0.483 49 L N 5.772 127.070 121.223 0.125 0.000 2.329 49 L HA 0.787 5.129 4.340 0.003 0.000 0.279 49 L C -0.741 176.203 176.870 0.122 0.000 1.014 49 L CA -0.543 54.287 54.840 -0.016 0.000 0.814 49 L CB 1.377 43.406 42.059 -0.051 0.000 1.257 49 L HN 0.804 9.034 8.230 0.000 0.000 0.424 50 Y N 0.204 120.469 120.300 -0.058 0.000 2.732 50 Y HA 0.556 5.107 4.550 0.002 0.000 0.342 50 Y C -1.834 174.047 175.900 -0.031 0.000 1.203 50 Y CA -1.650 56.457 58.100 0.013 0.000 1.092 50 Y CB 0.503 39.020 38.460 0.095 0.000 1.345 50 Y HN 0.326 8.606 8.280 0.000 0.000 0.458 51 Y N 1.845 122.309 120.300 0.274 0.000 2.308 51 Y HA 0.382 4.933 4.550 0.002 0.000 0.329 51 Y C -0.531 175.603 175.900 0.390 0.000 1.111 51 Y CA -0.449 57.770 58.100 0.199 0.000 1.179 51 Y CB 1.403 39.929 38.460 0.110 0.000 1.201 51 Y HN 0.717 8.997 8.280 0.000 0.000 0.483 52 W N 5.258 126.690 121.300 0.220 0.000 2.884 52 W HA 0.262 4.923 4.660 0.002 0.000 0.336 52 W C -0.743 175.848 176.519 0.120 0.000 1.038 52 W CA -0.871 56.581 57.345 0.179 0.000 1.247 52 W CB 1.365 30.930 29.460 0.176 0.000 1.351 52 W HN 0.790 8.970 8.180 0.000 0.000 0.446 53 E N 2.953 123.017 120.200 -0.226 0.000 2.476 53 E HA -0.235 4.117 4.350 0.003 0.000 0.251 53 E C 1.055 177.667 176.600 0.019 0.000 1.130 53 E CA 1.145 57.473 56.400 -0.121 0.000 0.736 53 E CB -1.245 28.436 29.700 -0.032 0.000 1.298 53 E HN 0.997 9.357 8.360 0.000 0.000 0.400 54 G N 0.198 109.037 108.800 0.065 0.000 2.205 54 G HA2 -0.391 3.571 3.960 0.003 0.000 0.261 54 G HA3 -0.391 3.571 3.960 0.003 0.000 0.261 54 G C 0.224 175.285 174.900 0.269 0.000 0.980 54 G CA 0.839 46.005 45.100 0.110 0.000 0.632 54 G HN 0.315 8.605 8.290 0.000 0.000 0.533 55 K N 0.074 120.634 120.400 0.267 0.000 2.164 55 K HA 0.669 4.990 4.320 0.003 0.000 0.258 55 K C -0.217 176.401 176.600 0.030 0.000 0.951 55 K CA -1.158 55.238 56.287 0.182 0.000 0.844 55 K CB 1.042 33.604 32.500 0.103 0.000 1.099 55 K HN 0.159 8.409 8.250 0.000 0.000 0.435 56 L N 4.508 125.604 121.223 -0.212 0.000 2.325 56 L HA 0.198 4.540 4.340 0.003 0.000 0.284 56 L C -0.732 175.913 176.870 -0.375 0.000 1.089 56 L CA 0.567 55.059 54.840 -0.581 0.000 0.836 56 L CB 0.367 42.091 42.059 -0.558 0.000 1.184 56 L HN 0.565 8.796 8.230 0.000 0.000 0.444 57 E N 4.625 124.526 120.200 -0.498 0.000 2.214 57 E HA 0.362 4.713 4.350 0.003 0.000 0.274 57 E C -1.095 175.191 176.600 -0.522 0.000 0.977 57 E CA -0.445 55.650 56.400 -0.508 0.000 0.827 57 E CB 1.844 31.115 29.700 -0.715 0.000 1.130 57 E HN 0.606 8.966 8.360 0.000 0.000 0.394 58 Q N 1.670 121.289 119.800 -0.303 0.000 2.295 58 Q HA 0.305 4.647 4.340 0.003 0.000 0.259 58 Q C -1.417 174.541 176.000 -0.069 0.000 0.966 58 Q CA -0.224 55.476 55.803 -0.171 0.000 0.763 58 Q CB 1.254 29.927 28.738 -0.110 0.000 1.283 58 Q HN 0.415 8.685 8.270 0.000 0.000 0.445 59 E N 1.891 122.096 120.200 0.007 0.000 2.312 59 E HA 0.227 4.579 4.350 0.003 0.000 0.267 59 E C -1.660 175.021 176.600 0.135 0.000 0.894 59 E CA -0.920 55.536 56.400 0.093 0.000 0.773 59 E CB 2.003 31.789 29.700 0.142 0.000 1.241 59 E HN 0.517 8.877 8.360 0.000 0.000 0.432 60 Y N 2.375 122.703 120.300 0.047 0.000 2.411 60 Y HA 0.328 4.880 4.550 0.004 0.000 0.333 60 Y C -0.430 175.507 175.900 0.062 0.000 1.186 60 Y CA -0.019 58.106 58.100 0.042 0.000 1.381 60 Y CB 0.480 38.955 38.460 0.026 0.000 1.273 60 Y HN 0.284 8.564 8.280 0.000 0.000 0.546 61 V N 3.440 123.009 119.914 -0.574 0.000 3.206 61 V HA 0.735 4.857 4.120 0.003 0.000 0.305 61 V C -1.671 174.126 176.094 -0.495 0.000 1.257 61 V CA -1.158 60.952 62.300 -0.317 0.000 1.057 61 V CB 1.532 33.303 31.823 -0.087 0.000 1.075 61 V HN 0.550 8.740 8.190 0.000 0.000 0.443 62 V N 1.776 121.569 119.914 -0.202 0.000 2.409 62 V HA 0.533 4.654 4.120 0.003 0.000 0.291 62 V C -0.320 175.732 176.094 -0.070 0.000 1.020 62 V CA -0.281 61.939 62.300 -0.132 0.000 0.848 62 V CB 1.357 33.161 31.823 -0.031 0.000 0.990 62 V HN 1.077 9.267 8.190 0.000 0.000 0.430 63 Q N 5.095 124.857 119.800 -0.064 0.000 2.295 63 Q HA 0.502 4.844 4.340 0.003 0.000 0.259 63 Q C -0.677 175.318 176.000 -0.008 0.000 0.976 63 Q CA 0.383 56.169 55.803 -0.028 0.000 0.923 63 Q CB 1.018 29.740 28.738 -0.028 0.000 1.185 63 Q HN 0.705 8.975 8.270 0.000 0.000 0.410 64 M N 4.337 123.941 119.600 0.007 0.000 2.363 64 M HA 0.471 4.953 4.480 0.003 0.000 0.343 64 M C -0.756 175.557 176.300 0.023 0.000 1.165 64 M CA -0.734 54.577 55.300 0.017 0.000 1.046 64 M CB 1.353 33.968 32.600 0.025 0.000 1.648 64 M HN 0.468 8.758 8.290 0.000 0.000 0.452 65 I N 4.896 125.483 120.570 0.029 0.000 2.476 65 I HA 0.400 4.572 4.170 0.003 0.000 0.281 65 I C -0.971 175.175 176.117 0.049 0.000 1.040 65 I CA -0.486 60.836 61.300 0.036 0.000 1.094 65 I CB 0.938 38.959 38.000 0.036 0.000 1.219 65 I HN 0.588 8.798 8.210 0.000 0.000 0.450 66 L N 5.803 127.055 121.223 0.048 0.000 2.331 66 L HA 0.527 4.869 4.340 0.003 0.000 0.275 66 L C 0.058 176.964 176.870 0.060 0.000 1.022 66 L CA -0.553 54.318 54.840 0.051 0.000 0.812 66 L CB 1.180 43.261 42.059 0.036 0.000 1.257 66 L HN 0.297 8.527 8.230 0.000 0.000 0.435 67 K N 0.785 121.227 120.400 0.069 0.000 2.235 67 K HA 0.800 5.122 4.320 0.003 0.000 0.266 67 K C -0.322 176.280 176.600 0.004 0.000 0.980 67 K CA -0.364 55.965 56.287 0.071 0.000 0.849 67 K CB 1.919 34.509 32.500 0.149 0.000 1.098 67 K HN 0.641 8.891 8.250 0.000 0.000 0.445 68 T N -0.198 114.355 114.554 -0.002 0.000 2.637 68 T HA 0.568 4.920 4.350 0.003 0.000 0.303 68 T C -1.255 173.442 174.700 -0.005 0.000 1.288 68 T CA -0.482 61.596 62.100 -0.036 0.000 1.040 68 T CB 0.735 69.595 68.868 -0.013 0.000 1.644 68 T HN 0.667 8.907 8.240 0.000 0.000 0.480 69 T N -0.951 113.622 114.554 0.030 0.000 2.926 69 T HA 0.591 4.943 4.350 0.003 0.000 0.289 69 T C 1.302 176.045 174.700 0.071 0.000 1.054 69 T CA -0.330 61.803 62.100 0.054 0.000 1.015 69 T CB 1.008 69.923 68.868 0.077 0.000 1.167 69 T HN 0.268 8.508 8.240 0.000 0.000 0.526 70 V N 1.347 121.286 119.914 0.041 0.000 2.392 70 V HA -0.171 3.951 4.120 0.003 0.000 0.249 70 V C 2.905 179.001 176.094 0.002 0.000 1.059 70 V CA 2.432 64.746 62.300 0.022 0.000 1.051 70 V CB -1.144 30.685 31.823 0.010 0.000 0.658 70 V HN 1.017 9.207 8.190 0.000 0.000 0.455 71 S N -1.332 114.359 115.700 -0.014 0.000 2.399 71 S HA -0.172 4.300 4.470 0.003 0.000 0.231 71 S C 1.667 176.120 174.600 -0.246 0.000 1.022 71 S CA 1.198 59.316 58.200 -0.136 0.000 0.983 71 S CB -0.321 62.764 63.200 -0.192 0.000 0.803 71 S HN 0.720 9.030 8.310 0.000 0.000 0.480 72 H N 0.814 119.870 119.070 -0.023 0.000 2.705 72 H HA 0.127 4.685 4.556 0.003 0.000 0.269 72 H C 2.255 177.575 175.328 -0.013 0.000 0.998 72 H CA 0.552 56.587 56.048 -0.022 0.000 1.193 72 H CB 0.072 29.814 29.762 -0.034 0.000 1.485 72 H HN 0.631 8.911 8.280 0.000 0.000 0.521 73 Q N 1.152 121.003 119.800 0.085 0.000 2.077 73 Q HA -0.277 4.065 4.340 0.003 0.000 0.206 73 Q C 2.086 178.109 176.000 0.039 0.000 0.989 73 Q CA 1.812 57.647 55.803 0.054 0.000 0.853 73 Q CB -0.139 28.620 28.738 0.035 0.000 0.907 73 Q HN 0.149 8.419 8.270 0.000 0.000 0.418 74 Q N 1.121 120.934 119.800 0.021 0.000 2.030 74 Q HA -0.116 4.225 4.340 0.003 0.000 0.204 74 Q C 2.158 178.172 176.000 0.024 0.000 0.986 74 Q CA 2.489 58.300 55.803 0.014 0.000 0.843 74 Q CB -0.790 27.947 28.738 -0.002 0.000 0.904 74 Q HN 0.531 8.801 8.270 0.000 0.000 0.420 75 A N 0.104 122.941 122.820 0.028 0.000 1.933 75 A HA -0.124 4.198 4.320 0.003 0.000 0.218 75 A C 2.012 179.632 177.584 0.059 0.000 1.175 75 A CA 1.475 53.538 52.037 0.043 0.000 0.628 75 A CB -0.848 18.183 19.000 0.051 0.000 0.814 75 A HN 0.477 8.627 8.150 0.000 0.000 0.444 76 L N -0.720 120.543 121.223 0.066 0.000 2.017 76 L HA -0.106 4.236 4.340 0.003 0.000 0.208 76 L C 2.117 179.019 176.870 0.054 0.000 1.073 76 L CA 1.784 56.658 54.840 0.058 0.000 0.745 76 L CB -0.750 41.340 42.059 0.052 0.000 0.894 76 L HN 0.245 8.475 8.230 0.000 0.000 0.432 77 L N -0.091 121.159 121.223 0.044 0.000 2.046 77 L HA -0.194 4.147 4.340 0.003 0.000 0.208 77 L C 2.555 179.450 176.870 0.042 0.000 1.077 77 L CA 1.726 56.588 54.840 0.037 0.000 0.747 77 L CB -0.939 41.134 42.059 0.024 0.000 0.896 77 L HN 0.384 8.614 8.230 0.000 0.000 0.432 78 E N -1.773 118.451 120.200 0.041 0.000 2.077 78 E HA -0.274 4.077 4.350 0.003 0.000 0.193 78 E C 2.388 179.025 176.600 0.062 0.000 0.989 78 E CA 1.556 57.979 56.400 0.039 0.000 0.800 78 E CB -0.385 29.334 29.700 0.032 0.000 0.746 78 E HN 0.567 8.927 8.360 0.000 0.000 0.452 79 C N 0.624 119.979 119.300 0.092 0.000 2.453 79 C HA -0.080 4.381 4.460 0.003 0.000 0.277 79 C C 2.538 177.666 174.990 0.230 0.000 1.262 79 C CA 0.525 59.644 59.018 0.168 0.000 1.718 79 C CB -0.969 26.851 27.740 0.134 0.000 2.031 79 C HN 0.369 8.599 8.230 0.000 0.000 0.480 80 L N 0.695 122.006 121.223 0.146 0.000 2.017 80 L HA -0.163 4.178 4.340 0.003 0.000 0.208 80 L C 2.801 179.770 176.870 0.166 0.000 1.073 80 L CA 1.986 56.918 54.840 0.154 0.000 0.745 80 L CB -0.770 41.352 42.059 0.105 0.000 0.894 80 L HN 0.393 8.623 8.230 0.000 0.000 0.432 81 K N -0.188 120.270 120.400 0.098 0.000 2.032 81 K HA -0.187 4.135 4.320 0.003 0.000 0.209 81 K C 2.272 178.909 176.600 0.063 0.000 1.048 81 K CA 1.888 58.214 56.287 0.066 0.000 0.927 81 K CB -0.008 32.508 32.500 0.027 0.000 0.712 81 K HN 0.177 8.427 8.250 0.000 0.000 0.441 82 S N 0.112 115.814 115.700 0.002 0.000 2.353 82 S HA -0.166 4.306 4.470 0.003 0.000 0.222 82 S C 1.581 176.048 174.600 -0.221 0.000 1.035 82 S CA 1.659 59.770 58.200 -0.148 0.000 1.025 82 S CB -0.422 62.600 63.200 -0.297 0.000 0.902 82 S HN 0.487 8.797 8.310 0.000 0.000 0.440 83 H N -0.976 118.123 119.070 0.048 0.000 2.547 83 H HA 0.227 4.785 4.556 0.003 0.000 0.266 83 H C 0.543 175.878 175.328 0.012 0.000 0.988 83 H CA 0.157 56.219 56.048 0.022 0.000 1.147 83 H CB -0.136 29.627 29.762 0.002 0.000 1.365 83 H HN 0.419 8.699 8.280 0.000 0.000 0.589 84 H N 2.703 121.800 119.070 0.046 0.000 2.767 84 H HA 0.033 4.591 4.556 0.003 0.000 0.316 84 H C -1.150 174.168 175.328 -0.016 0.000 1.059 84 H CA -1.979 54.062 56.048 -0.011 0.000 1.461 84 H CB 1.159 30.910 29.762 -0.019 0.000 1.475 84 H HN 0.059 8.339 8.280 0.000 0.000 0.531 85 P HA -0.214 4.206 4.420 0.000 0.000 0.219 85 P C -0.151 177.314 177.300 0.276 0.000 1.146 85 P CA 1.262 64.379 63.100 0.029 0.000 0.808 85 P CB 0.242 31.882 31.700 -0.099 0.000 0.779 86 Y N -0.373 120.124 120.300 0.328 0.000 2.314 86 Y HA 0.022 4.573 4.550 0.002 0.000 0.334 86 Y C 2.382 178.331 175.900 0.081 0.000 1.266 86 Y CA -1.124 57.075 58.100 0.165 0.000 1.391 86 Y CB 0.563 39.089 38.460 0.109 0.000 1.306 86 Y HN -0.123 8.157 8.280 0.000 0.000 0.558 87 Q N 1.359 121.269 119.800 0.184 0.000 2.020 87 Q HA -0.100 4.242 4.340 0.003 0.000 0.198 87 Q C 0.353 176.401 176.000 0.080 0.000 0.974 87 Q CA 1.805 57.674 55.803 0.110 0.000 0.829 87 Q CB -0.101 28.693 28.738 0.093 0.000 0.894 87 Q HN 0.694 8.964 8.270 0.000 0.000 0.433 88 T N -0.245 114.346 114.554 0.061 0.000 3.226 88 T HA 0.520 4.872 4.350 0.003 0.000 0.378 88 T C -2.547 172.138 174.700 -0.026 0.000 1.380 88 T CA -1.562 60.550 62.100 0.020 0.000 1.396 88 T CB 1.113 70.007 68.868 0.042 0.000 1.044 88 T HN 0.157 8.397 8.240 0.000 0.000 0.586 89 P HA 0.303 4.723 4.420 0.000 0.000 0.276 89 P C -0.266 176.938 177.300 -0.160 0.000 1.252 89 P CA -0.465 62.504 63.100 -0.219 0.000 0.802 89 P CB 1.025 32.156 31.700 -0.949 0.000 1.035 90 E N 0.918 121.047 120.200 -0.118 0.000 2.351 90 E HA 0.203 4.555 4.350 0.003 0.000 0.266 90 E C -0.941 175.620 176.600 -0.064 0.000 1.031 90 E CA -0.096 56.263 56.400 -0.068 0.000 0.911 90 E CB -0.160 29.516 29.700 -0.040 0.000 0.986 90 E HN 0.330 8.690 8.360 0.000 0.000 0.446 91 L N 6.831 128.030 121.223 -0.040 0.000 2.471 91 L HA 0.381 4.723 4.340 0.003 0.000 0.263 91 L C -1.074 175.793 176.870 -0.005 0.000 0.985 91 L CA -0.428 54.399 54.840 -0.021 0.000 0.868 91 L CB 0.793 42.838 42.059 -0.023 0.000 1.203 91 L HN 0.522 8.752 8.230 0.000 0.000 0.429 92 L N 3.559 124.784 121.223 0.003 0.000 2.386 92 L HA 0.686 5.028 4.340 0.003 0.000 0.271 92 L C -0.596 176.283 176.870 0.016 0.000 0.993 92 L CA -0.998 53.847 54.840 0.009 0.000 0.819 92 L CB 2.706 44.771 42.059 0.010 0.000 1.294 92 L HN 0.129 8.359 8.230 0.000 0.000 0.414 93 V N 3.846 123.770 119.914 0.017 0.000 2.417 93 V HA 0.480 4.602 4.120 0.003 0.000 0.291 93 V C -0.379 175.729 176.094 0.023 0.000 1.024 93 V CA -0.521 61.792 62.300 0.022 0.000 0.861 93 V CB 1.786 33.622 31.823 0.021 0.000 0.985 93 V HN 0.375 8.565 8.190 0.000 0.000 0.436 94 L N 7.546 128.786 121.223 0.028 0.000 2.346 94 L HA 0.642 4.984 4.340 0.003 0.000 0.276 94 L C -2.263 174.627 176.870 0.034 0.000 1.006 94 L CA -1.799 53.058 54.840 0.029 0.000 0.817 94 L CB 2.188 44.266 42.059 0.030 0.000 1.272 94 L HN 0.430 8.660 8.230 0.000 0.000 0.421 95 P HA 0.145 4.565 4.420 0.000 0.000 0.275 95 P C -0.929 176.399 177.300 0.047 0.000 1.227 95 P CA -0.241 62.881 63.100 0.037 0.000 0.781 95 P CB 1.386 33.106 31.700 0.033 0.000 0.906 96 V N 3.978 123.924 119.914 0.054 0.000 2.318 96 V HA 0.110 4.232 4.120 0.003 0.000 0.271 96 V C 1.747 177.885 176.094 0.074 0.000 1.030 96 V CA 0.018 62.359 62.300 0.069 0.000 0.844 96 V CB 0.477 32.345 31.823 0.075 0.000 1.015 96 V HN 0.696 8.886 8.190 0.000 0.000 0.460 97 T N 0.526 115.133 114.554 0.088 0.000 3.148 97 T HA 0.150 4.502 4.350 0.003 0.000 0.253 97 T C 0.343 175.155 174.700 0.187 0.000 1.134 97 T CA 0.483 62.645 62.100 0.104 0.000 1.051 97 T CB -0.218 68.700 68.868 0.083 0.000 0.959 97 T HN 0.766 9.006 8.240 0.000 0.000 0.525 98 H N -1.777 117.318 119.070 0.042 0.000 2.919 98 H HA 0.511 5.069 4.556 0.004 0.000 0.270 98 H C -0.614 174.751 175.328 0.062 0.000 1.412 98 H CA -0.040 56.035 56.048 0.046 0.000 1.261 98 H CB 0.950 30.733 29.762 0.035 0.000 1.850 98 H HN 0.400 8.680 8.280 0.000 0.000 0.478 99 G N 1.173 109.839 108.800 -0.224 0.000 2.441 99 G HA2 0.327 4.289 3.960 0.003 0.000 0.294 99 G HA3 0.327 4.289 3.960 0.003 0.000 0.294 99 G C -1.617 173.233 174.900 -0.082 0.000 1.393 99 G CA -0.554 44.541 45.100 -0.009 0.000 0.796 99 G HN 0.693 8.983 8.290 0.000 0.000 0.494 100 D N -0.451 119.984 120.400 0.058 0.000 2.417 100 D HA 0.396 5.038 4.640 0.003 0.000 0.250 100 D C 1.734 178.072 176.300 0.064 0.000 1.166 100 D CA 0.630 54.667 54.000 0.061 0.000 0.881 100 D CB 1.025 41.879 40.800 0.089 0.000 1.164 100 D HN 0.223 8.593 8.370 0.000 0.000 0.467 101 T N 2.706 117.271 114.554 0.019 0.000 2.665 101 T HA -0.192 4.159 4.350 0.003 0.000 0.268 101 T C 1.033 175.768 174.700 0.059 0.000 1.035 101 T CA 1.486 63.596 62.100 0.017 0.000 1.151 101 T CB -0.197 68.678 68.868 0.011 0.000 0.862 101 T HN 0.526 8.766 8.240 0.000 0.000 0.438 102 D N -0.232 120.218 120.400 0.083 0.000 2.144 102 D HA -0.076 4.566 4.640 0.003 0.000 0.199 102 D C 1.782 178.190 176.300 0.180 0.000 0.984 102 D CA 0.959 55.023 54.000 0.108 0.000 0.834 102 D CB -0.375 40.476 40.800 0.086 0.000 0.955 102 D HN 0.418 8.788 8.370 0.000 0.000 0.465 103 Y N 1.252 121.599 120.300 0.078 0.000 2.163 103 Y HA -0.155 4.396 4.550 0.003 0.000 0.288 103 Y C 2.104 178.133 175.900 0.215 0.000 1.136 103 Y CA 0.940 59.126 58.100 0.143 0.000 1.147 103 Y CB -0.435 38.071 38.460 0.077 0.000 0.987 103 Y HN -0.164 8.116 8.280 0.000 0.000 0.509 104 L N 0.135 121.390 121.223 0.053 0.000 2.046 104 L HA -0.230 4.112 4.340 0.003 0.000 0.208 104 L C 2.837 179.668 176.870 -0.066 0.000 1.077 104 L CA 2.199 57.007 54.840 -0.052 0.000 0.747 104 L CB -1.437 40.617 42.059 -0.008 0.000 0.896 104 L HN 0.416 8.646 8.230 0.000 0.000 0.432 105 S N -1.827 113.874 115.700 0.001 0.000 2.368 105 S HA -0.289 4.182 4.470 0.003 0.000 0.225 105 S C 1.872 176.462 174.600 -0.017 0.000 1.030 105 S CA 1.055 59.252 58.200 -0.004 0.000 0.999 105 S CB -1.367 61.852 63.200 0.031 0.000 0.844 105 S HN 0.562 8.872 8.310 0.000 0.000 0.459 106 W N 2.153 123.370 121.300 -0.139 0.000 2.358 106 W HA 0.056 4.717 4.660 0.002 0.000 0.303 106 W C 2.033 178.420 176.519 -0.221 0.000 1.208 106 W CA 1.047 58.300 57.345 -0.152 0.000 1.274 106 W CB -0.529 28.853 29.460 -0.130 0.000 1.138 106 W HN 0.333 8.513 8.180 0.000 0.000 0.515 107 L N 1.065 122.042 121.223 -0.410 0.000 1.989 107 L HA -0.280 4.062 4.340 0.003 0.000 0.211 107 L C 2.110 178.679 176.870 -0.501 0.000 1.071 107 L CA 2.640 57.101 54.840 -0.631 0.000 0.749 107 L CB -0.928 40.860 42.059 -0.452 0.000 0.890 107 L HN 0.088 8.318 8.230 0.000 0.000 0.431 108 N N -0.145 118.371 118.700 -0.307 0.000 2.069 108 N HA -0.204 4.537 4.740 0.003 0.000 0.191 108 N C 1.768 177.130 175.510 -0.246 0.000 1.031 108 N CA 1.135 54.054 53.050 -0.218 0.000 0.852 108 N CB -0.315 38.097 38.487 -0.124 0.000 1.018 108 N HN 0.476 8.856 8.380 0.000 0.000 0.423 109 A N 0.342 123.001 122.820 -0.268 0.000 2.172 109 A HA -0.015 4.306 4.320 0.003 0.000 0.216 109 A C 2.075 179.461 177.584 -0.331 0.000 1.154 109 A CA 1.055 52.947 52.037 -0.242 0.000 0.701 109 A CB -0.169 18.721 19.000 -0.183 0.000 0.789 109 A HN 0.167 8.317 8.150 0.000 0.000 0.465 110 S N -0.687 114.706 115.700 -0.512 0.000 2.501 110 S HA 0.261 4.733 4.470 0.003 0.000 0.220 110 S C 0.611 174.981 174.600 -0.383 0.000 0.997 110 S CA -0.161 57.723 58.200 -0.526 0.000 0.919 110 S CB -0.189 62.497 63.200 -0.857 0.000 0.778 110 S HN 0.476 8.786 8.310 0.000 0.000 0.523 111 L N 1.815 122.814 121.223 -0.373 0.000 2.439 111 L HA 0.361 4.702 4.340 0.003 0.000 0.261 111 L C 1.007 177.707 176.870 -0.283 0.000 1.153 111 L CA -0.735 53.853 54.840 -0.420 0.000 0.808 111 L CB 0.369 42.066 42.059 -0.603 0.000 1.126 111 L HN 0.157 8.387 8.230 0.000 0.000 0.460 112 R N 0.000 120.334 120.500 -0.276 0.000 2.786 112 R HA 0.000 4.342 4.340 0.003 0.000 0.208 112 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 112 R CB 0.000 30.341 30.300 0.068 0.000 0.687 112 R HN 0.000 8.270 8.270 0.000 0.000 0.535