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 1vsp_1_Q DATA FIRST_RESID 2 DATA SEQUENCE EAKAIARYVR ISPRKVRLVV DLIRGKSLEE ARNILRYTNK RGAYFVAKVL DATA SEQUENCE ESAAANAVNN HDMLEDRLYV KAAYVDEGPA LKRVLPRARG RADIIKKRTS DATA SEQUENCE HITVILGEK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.759 176.600 0.265 0.000 1.382 2 E CA 0.000 56.606 56.400 0.343 0.000 0.976 2 E CB 0.000 29.779 29.700 0.132 0.000 0.812 3 A N 3.018 125.910 122.820 0.120 0.000 1.568 3 A HA -0.201 4.119 4.320 -0.000 0.000 0.305 3 A C 0.032 177.638 177.584 0.036 0.000 1.089 3 A CA 1.731 53.781 52.037 0.022 0.000 1.307 3 A CB -0.981 18.046 19.000 0.045 0.000 0.871 3 A HN 0.528 8.678 8.150 -0.000 0.000 0.211 4 K N 2.056 122.446 120.400 -0.017 0.000 2.449 4 K HA 0.746 5.066 4.320 -0.000 0.000 0.257 4 K C -0.090 176.513 176.600 0.005 0.000 0.989 4 K CA 0.061 56.360 56.287 0.021 0.000 0.916 4 K CB 1.698 34.235 32.500 0.062 0.000 1.136 4 K HN 0.871 9.121 8.250 -0.000 0.000 0.439 5 A N 4.495 127.332 122.820 0.028 0.000 2.420 5 A HA 0.839 5.159 4.320 -0.000 0.000 0.291 5 A C 0.075 177.688 177.584 0.048 0.000 1.228 5 A CA -0.747 51.310 52.037 0.034 0.000 0.933 5 A CB 0.443 19.468 19.000 0.042 0.000 1.428 5 A HN 0.856 9.006 8.150 -0.000 0.000 0.493 6 I N -5.693 114.911 120.570 0.057 0.000 3.437 6 I HA 0.806 4.976 4.170 -0.000 0.000 0.319 6 I C -0.767 175.396 176.117 0.077 0.000 1.259 6 I CA -0.388 60.955 61.300 0.070 0.000 0.927 6 I CB 0.866 38.901 38.000 0.059 0.000 1.322 6 I HN 1.674 9.884 8.210 -0.000 0.000 0.473 7 A N 1.517 124.388 122.820 0.086 0.000 2.104 7 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 7 A C -0.755 176.902 177.584 0.122 0.000 0.988 7 A CA -0.287 51.797 52.037 0.080 0.000 0.992 7 A CB 0.563 19.598 19.000 0.058 0.000 1.198 7 A HN 1.144 9.294 8.150 -0.000 0.000 0.345 8 R N 1.984 122.570 120.500 0.144 0.000 2.692 8 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 8 R C -0.399 176.085 176.300 0.307 0.000 1.030 8 R CA -0.118 56.157 56.100 0.291 0.000 0.882 8 R CB 0.885 31.289 30.300 0.173 0.000 1.250 8 R HN 1.782 10.052 8.270 -0.000 0.000 0.465 9 Y N 1.641 122.083 120.300 0.237 0.000 3.290 9 Y HA -0.200 4.350 4.550 -0.000 0.000 0.203 9 Y C -1.414 174.459 175.900 -0.047 0.000 1.548 9 Y CA -0.050 58.112 58.100 0.103 0.000 1.405 9 Y CB -0.931 37.573 38.460 0.074 0.000 1.500 9 Y HN 0.373 8.653 8.280 -0.000 0.000 0.521 10 V N 1.271 121.126 119.914 -0.098 0.000 3.547 10 V HA 0.509 4.629 4.120 -0.000 0.000 0.289 10 V C 0.920 176.882 176.094 -0.220 0.000 1.226 10 V CA -0.504 61.635 62.300 -0.268 0.000 0.966 10 V CB 1.791 33.434 31.823 -0.301 0.000 1.255 10 V HN 0.337 8.527 8.190 -0.000 0.000 0.466 11 R N -0.582 119.782 120.500 -0.225 0.000 2.563 11 R HA 0.564 4.904 4.340 -0.000 0.000 0.443 11 R C -0.953 175.263 176.300 -0.139 0.000 0.956 11 R CA 0.036 56.042 56.100 -0.155 0.000 1.141 11 R CB 0.584 30.804 30.300 -0.134 0.000 1.553 11 R HN 0.557 8.827 8.270 -0.000 0.000 0.577 12 I N -1.236 119.236 120.570 -0.163 0.000 3.264 12 I HA 0.269 4.439 4.170 -0.000 0.000 0.315 12 I C -0.162 175.879 176.117 -0.126 0.000 1.154 12 I CA -1.152 60.070 61.300 -0.130 0.000 0.962 12 I CB 2.145 40.068 38.000 -0.127 0.000 1.265 12 I HN -0.173 8.037 8.210 -0.000 0.000 0.463 13 S N 1.739 117.382 115.700 -0.095 0.000 2.545 13 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 13 S C -1.822 172.728 174.600 -0.084 0.000 1.299 13 S CA -1.319 56.830 58.200 -0.084 0.000 1.048 13 S CB 1.136 64.299 63.200 -0.061 0.000 0.938 13 S HN 0.288 8.598 8.310 -0.000 0.000 0.496 14 P HA -0.116 4.304 4.420 -0.000 0.000 0.221 14 P C 1.102 178.361 177.300 -0.068 0.000 1.145 14 P CA 0.872 63.918 63.100 -0.090 0.000 0.795 14 P CB 0.016 31.655 31.700 -0.102 0.000 0.775 15 R N -0.555 119.912 120.500 -0.055 0.000 2.189 15 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 15 R C 1.581 177.863 176.300 -0.030 0.000 1.074 15 R CA 0.800 56.876 56.100 -0.039 0.000 0.991 15 R CB -0.673 29.607 30.300 -0.033 0.000 0.883 15 R HN 0.049 8.319 8.270 -0.000 0.000 0.457 16 K N 1.324 121.704 120.400 -0.033 0.000 2.103 16 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 16 K C 2.202 178.794 176.600 -0.014 0.000 1.052 16 K CA 1.568 57.843 56.287 -0.021 0.000 0.945 16 K CB -0.099 32.387 32.500 -0.024 0.000 0.722 16 K HN 0.329 8.579 8.250 -0.000 0.000 0.443 17 V N -1.318 118.581 119.914 -0.026 0.000 3.052 17 V HA 0.079 4.199 4.120 -0.000 0.000 0.254 17 V C 2.279 178.362 176.094 -0.019 0.000 1.100 17 V CA 0.613 62.903 62.300 -0.018 0.000 1.112 17 V CB -0.253 31.552 31.823 -0.030 0.000 0.738 17 V HN -0.021 8.169 8.190 -0.000 0.000 0.469 18 R N 1.190 121.673 120.500 -0.029 0.000 2.140 18 R HA -0.173 4.167 4.340 -0.000 0.000 0.250 18 R C 1.975 178.267 176.300 -0.013 0.000 1.150 18 R CA 2.591 58.674 56.100 -0.028 0.000 0.966 18 R CB -1.084 29.200 30.300 -0.028 0.000 0.869 18 R HN 0.660 8.930 8.270 -0.000 0.000 0.445 19 L N -0.823 120.397 121.223 -0.005 0.000 2.056 19 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 19 L C 1.641 178.517 176.870 0.009 0.000 1.078 19 L CA 0.785 55.627 54.840 0.003 0.000 0.749 19 L CB -0.426 41.637 42.059 0.006 0.000 0.901 19 L HN -0.035 8.195 8.230 -0.000 0.000 0.433 20 V N 0.725 120.646 119.914 0.011 0.000 3.431 20 V HA -0.080 4.040 4.120 -0.000 0.000 0.303 20 V C 1.383 177.487 176.094 0.016 0.000 1.179 20 V CA 1.071 63.383 62.300 0.020 0.000 1.284 20 V CB -0.983 30.857 31.823 0.029 0.000 1.036 20 V HN 0.498 8.688 8.190 -0.000 0.000 0.425 21 V N -3.396 116.524 119.914 0.010 0.000 3.415 21 V HA 0.228 4.348 4.120 -0.000 0.000 0.204 21 V C 1.231 177.331 176.094 0.011 0.000 1.365 21 V CA 0.502 62.808 62.300 0.010 0.000 1.310 21 V CB 0.367 32.190 31.823 -0.001 0.000 1.231 21 V HN 0.354 8.544 8.190 -0.000 0.000 0.538 22 D N 1.181 121.585 120.400 0.006 0.000 2.358 22 D HA 0.114 4.754 4.640 -0.000 0.000 0.241 22 D C 1.586 177.890 176.300 0.007 0.000 1.094 22 D CA 1.585 55.588 54.000 0.006 0.000 0.907 22 D CB 0.706 41.508 40.800 0.003 0.000 0.893 22 D HN 0.739 9.109 8.370 -0.000 0.000 0.528 23 L N -2.050 119.179 121.223 0.010 0.000 2.653 23 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 23 L C 1.913 178.792 176.870 0.015 0.000 1.055 23 L CA 0.028 54.875 54.840 0.013 0.000 0.880 23 L CB -0.201 41.868 42.059 0.017 0.000 1.195 23 L HN -0.187 8.043 8.230 -0.000 0.000 0.492 24 I N 0.205 120.785 120.570 0.017 0.000 2.494 24 I HA 0.101 4.271 4.170 -0.000 0.000 0.250 24 I C 1.409 177.534 176.117 0.013 0.000 1.112 24 I CA 0.027 61.339 61.300 0.021 0.000 1.438 24 I CB -0.818 37.200 38.000 0.029 0.000 1.111 24 I HN 0.169 8.379 8.210 -0.000 0.000 0.431 25 R N 1.824 122.328 120.500 0.007 0.000 2.537 25 R HA 0.390 4.730 4.340 -0.000 0.000 0.281 25 R C 0.789 177.077 176.300 -0.020 0.000 0.988 25 R CA 0.713 56.806 56.100 -0.011 0.000 1.077 25 R CB -0.242 30.053 30.300 -0.009 0.000 0.932 25 R HN 0.609 8.879 8.270 -0.000 0.000 0.409 26 G N 2.303 111.079 108.800 -0.041 0.000 2.953 26 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 26 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 26 G C -0.485 174.402 174.900 -0.022 0.000 1.501 26 G CA -0.391 44.685 45.100 -0.039 0.000 1.094 26 G HN 0.530 8.820 8.290 -0.000 0.000 0.555 27 K N 1.757 122.158 120.400 0.001 0.000 2.138 27 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 27 K C 0.619 177.243 176.600 0.041 0.000 1.015 27 K CA -0.105 56.194 56.287 0.020 0.000 0.917 27 K CB 0.877 33.389 32.500 0.020 0.000 1.021 27 K HN 0.338 8.588 8.250 -0.000 0.000 0.485 28 S N 0.548 116.284 115.700 0.061 0.000 2.640 28 S HA 0.079 4.549 4.470 -0.000 0.000 0.262 28 S C 1.951 176.595 174.600 0.074 0.000 1.232 28 S CA -0.550 57.706 58.200 0.094 0.000 0.988 28 S CB 0.136 63.389 63.200 0.089 0.000 1.034 28 S HN 0.625 8.935 8.310 -0.000 0.000 0.569 29 L N 0.011 121.283 121.223 0.081 0.000 1.978 29 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 29 L C 1.964 178.858 176.870 0.039 0.000 1.075 29 L CA 1.807 56.682 54.840 0.058 0.000 0.767 29 L CB -1.006 41.081 42.059 0.048 0.000 0.890 29 L HN 0.615 8.845 8.230 -0.000 0.000 0.434 30 E N 0.307 120.525 120.200 0.031 0.000 2.051 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 30 E C 2.114 178.723 176.600 0.015 0.000 0.991 30 E CA 1.495 57.905 56.400 0.017 0.000 0.799 30 E CB -0.129 29.577 29.700 0.011 0.000 0.748 30 E HN 0.518 8.878 8.360 -0.000 0.000 0.449 31 E N 0.748 120.961 120.200 0.021 0.000 2.048 31 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 31 E C 1.902 178.513 176.600 0.018 0.000 1.021 31 E CA 1.760 58.170 56.400 0.017 0.000 0.825 31 E CB -0.274 29.440 29.700 0.022 0.000 0.756 31 E HN 0.307 8.667 8.360 -0.000 0.000 0.454 32 A N 0.986 123.822 122.820 0.027 0.000 1.841 32 A HA -0.252 4.068 4.320 -0.000 0.000 0.214 32 A C 2.117 179.720 177.584 0.032 0.000 1.195 32 A CA 2.351 54.406 52.037 0.031 0.000 0.611 32 A CB -0.774 18.247 19.000 0.036 0.000 0.835 32 A HN 0.333 8.483 8.150 -0.000 0.000 0.443 33 R N 0.144 120.663 120.500 0.031 0.000 2.134 33 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 33 R C 1.767 178.079 176.300 0.021 0.000 1.143 33 R CA 2.141 58.259 56.100 0.030 0.000 0.957 33 R CB -0.912 29.402 30.300 0.023 0.000 0.867 33 R HN 0.522 8.792 8.270 -0.000 0.000 0.441 34 N N 0.860 119.561 118.700 0.001 0.000 2.022 34 N HA -0.127 4.613 4.740 -0.000 0.000 0.194 34 N C 1.917 177.425 175.510 -0.003 0.000 1.057 34 N CA 1.810 54.843 53.050 -0.028 0.000 0.849 34 N CB -0.271 38.193 38.487 -0.038 0.000 1.044 34 N HN 0.132 8.512 8.380 -0.000 0.000 0.424 35 I N 2.110 122.689 120.570 0.016 0.000 2.064 35 I HA -0.298 3.872 4.170 -0.000 0.000 0.234 35 I C 2.552 178.713 176.117 0.073 0.000 1.019 35 I CA 1.267 62.591 61.300 0.039 0.000 1.301 35 I CB -1.466 36.554 38.000 0.034 0.000 1.017 35 I HN 0.156 8.366 8.210 -0.000 0.000 0.392 36 L N -0.237 121.027 121.223 0.069 0.000 2.081 36 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 36 L C 2.815 179.756 176.870 0.119 0.000 1.080 36 L CA 1.286 56.176 54.840 0.083 0.000 0.754 36 L CB -0.656 41.445 42.059 0.071 0.000 0.893 36 L HN 0.291 8.521 8.230 -0.000 0.000 0.433 37 R N -0.708 119.873 120.500 0.135 0.000 2.119 37 R HA -0.216 4.124 4.340 -0.000 0.000 0.246 37 R C 1.012 177.527 176.300 0.357 0.000 1.146 37 R CA 1.644 57.870 56.100 0.210 0.000 0.962 37 R CB -0.191 30.219 30.300 0.182 0.000 0.863 37 R HN 0.285 8.555 8.270 -0.000 0.000 0.442 38 Y N -0.561 119.745 120.300 0.011 0.000 2.720 38 Y HA 0.182 4.732 4.550 -0.000 0.000 0.277 38 Y C -0.141 175.764 175.900 0.009 0.000 1.144 38 Y CA -0.229 57.874 58.100 0.005 0.000 1.221 38 Y CB 0.751 39.211 38.460 0.000 0.000 1.163 38 Y HN -0.197 8.083 8.280 -0.000 0.000 0.537 39 T N 1.485 116.115 114.554 0.126 0.000 3.378 39 T HA 0.126 4.476 4.350 -0.000 0.000 0.359 39 T C 0.651 175.379 174.700 0.046 0.000 1.815 39 T CA -0.765 61.379 62.100 0.072 0.000 1.509 39 T CB -0.269 68.640 68.868 0.068 0.000 1.049 39 T HN 0.340 8.580 8.240 -0.000 0.000 0.705 40 N N 2.204 120.911 118.700 0.011 0.000 2.271 40 N HA -0.073 4.667 4.740 -0.000 0.000 0.242 40 N C -0.390 175.134 175.510 0.023 0.000 1.276 40 N CA 0.036 53.086 53.050 0.000 0.000 0.846 40 N CB 0.130 38.590 38.487 -0.045 0.000 0.958 40 N HN 0.465 8.845 8.380 -0.000 0.000 0.425 41 K N -1.265 119.149 120.400 0.023 0.000 3.548 41 K HA -0.175 4.145 4.320 -0.000 0.000 0.316 41 K C 0.348 176.987 176.600 0.064 0.000 1.177 41 K CA 0.671 56.978 56.287 0.034 0.000 0.894 41 K CB -1.079 31.436 32.500 0.026 0.000 1.392 41 K HN 0.836 9.086 8.250 -0.000 0.000 0.451 42 R N -0.664 119.890 120.500 0.091 0.000 2.921 42 R HA -0.353 3.987 4.340 -0.000 0.000 0.193 42 R C 1.665 178.099 176.300 0.224 0.000 0.860 42 R CA 3.643 59.844 56.100 0.169 0.000 1.474 42 R CB -1.926 28.464 30.300 0.150 0.000 0.643 42 R HN 0.789 9.059 8.270 -0.000 0.000 0.634 43 G N -0.373 108.539 108.800 0.185 0.000 2.869 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.236 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.236 43 G C 1.618 176.637 174.900 0.198 0.000 1.134 43 G CA 3.340 48.549 45.100 0.182 0.000 0.748 43 G HN 1.262 9.553 8.290 -0.000 0.000 0.644 44 A N -0.163 122.738 122.820 0.136 0.000 1.881 44 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 44 A C 1.977 179.630 177.584 0.115 0.000 1.215 44 A CA 1.912 54.018 52.037 0.115 0.000 0.648 44 A CB -0.852 18.203 19.000 0.091 0.000 0.832 44 A HN 0.907 9.057 8.150 -0.000 0.000 0.455 45 Y N -0.861 119.380 120.300 -0.097 0.000 3.028 45 Y HA 0.359 4.909 4.550 -0.000 0.000 0.381 45 Y C -0.039 175.453 175.900 -0.680 0.000 1.139 45 Y CA -0.979 56.928 58.100 -0.322 0.000 2.013 45 Y CB -0.719 37.501 38.460 -0.400 0.000 2.146 45 Y HN 0.238 8.518 8.280 -0.000 0.000 0.412 46 F N -1.835 118.025 119.950 -0.151 0.000 1.722 46 F HA -0.070 4.457 4.527 -0.000 0.000 0.273 46 F C 1.746 177.494 175.800 -0.087 0.000 1.184 46 F CA 0.691 58.562 58.000 -0.216 0.000 1.299 46 F CB -0.740 38.150 39.000 -0.183 0.000 1.836 46 F HN -0.141 8.159 8.300 -0.000 0.000 0.309 47 V N 0.080 120.091 119.914 0.161 0.000 3.140 47 V HA -0.049 4.071 4.120 -0.000 0.000 0.269 47 V C 1.804 177.944 176.094 0.076 0.000 1.149 47 V CA 1.780 64.141 62.300 0.101 0.000 1.162 47 V CB -1.535 30.341 31.823 0.088 0.000 0.756 47 V HN 0.333 8.523 8.190 -0.000 0.000 0.523 48 A N 1.109 123.969 122.820 0.067 0.000 1.826 48 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 48 A C 2.211 179.825 177.584 0.051 0.000 1.212 48 A CA 1.785 53.861 52.037 0.064 0.000 0.605 48 A CB -0.782 18.272 19.000 0.090 0.000 0.861 48 A HN 0.504 8.654 8.150 -0.000 0.000 0.447 49 K N -0.097 120.323 120.400 0.034 0.000 2.286 49 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 49 K C 1.550 178.173 176.600 0.039 0.000 1.045 49 K CA 1.623 57.930 56.287 0.033 0.000 0.935 49 K CB -0.629 31.881 32.500 0.017 0.000 0.737 49 K HN 0.224 8.474 8.250 -0.000 0.000 0.460 50 V N 1.383 121.326 119.914 0.047 0.000 2.307 50 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 50 V C 2.122 178.240 176.094 0.040 0.000 1.045 50 V CA 1.681 64.010 62.300 0.048 0.000 1.024 50 V CB -0.692 31.166 31.823 0.058 0.000 0.651 50 V HN 0.500 8.690 8.190 -0.000 0.000 0.449 51 L N 0.157 121.405 121.223 0.042 0.000 2.353 51 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 51 L C 1.955 178.841 176.870 0.026 0.000 1.133 51 L CA 2.243 57.105 54.840 0.036 0.000 0.798 51 L CB -1.112 40.971 42.059 0.040 0.000 0.922 51 L HN 0.419 8.649 8.230 -0.000 0.000 0.445 52 E N 0.207 120.423 120.200 0.026 0.000 2.166 52 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 52 E C 2.349 178.955 176.600 0.010 0.000 0.967 52 E CA 1.071 57.483 56.400 0.019 0.000 0.840 52 E CB 0.106 29.820 29.700 0.025 0.000 0.795 52 E HN 0.442 8.802 8.360 -0.000 0.000 0.470 53 S N -0.552 115.156 115.700 0.014 0.000 2.368 53 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 53 S C 2.007 176.599 174.600 -0.013 0.000 1.029 53 S CA 1.311 59.515 58.200 0.006 0.000 0.988 53 S CB -0.417 62.794 63.200 0.017 0.000 0.838 53 S HN 0.419 8.729 8.310 -0.000 0.000 0.462 54 A N 1.101 123.914 122.820 -0.011 0.000 1.930 54 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 54 A C 2.382 179.936 177.584 -0.051 0.000 1.175 54 A CA 1.714 53.730 52.037 -0.035 0.000 0.627 54 A CB -1.176 17.818 19.000 -0.009 0.000 0.815 54 A HN 0.678 8.828 8.150 -0.000 0.000 0.443 55 A N 0.053 122.858 122.820 -0.024 0.000 1.877 55 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 55 A C 2.527 180.092 177.584 -0.033 0.000 1.186 55 A CA 2.105 54.129 52.037 -0.022 0.000 0.620 55 A CB -1.106 17.891 19.000 -0.005 0.000 0.822 55 A HN 1.020 9.170 8.150 -0.000 0.000 0.443 56 A N 0.335 123.139 122.820 -0.027 0.000 1.865 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 56 A C 1.923 179.481 177.584 -0.044 0.000 1.191 56 A CA 2.189 54.211 52.037 -0.025 0.000 0.623 56 A CB -0.822 18.170 19.000 -0.013 0.000 0.826 56 A HN 0.612 8.762 8.150 -0.000 0.000 0.444 57 N N -0.050 118.605 118.700 -0.075 0.000 2.207 57 N HA 0.090 4.830 4.740 -0.000 0.000 0.182 57 N C 1.802 177.181 175.510 -0.218 0.000 1.020 57 N CA 1.288 54.265 53.050 -0.121 0.000 0.858 57 N CB -0.400 38.005 38.487 -0.137 0.000 0.991 57 N HN 0.444 8.824 8.380 -0.000 0.000 0.427 58 A N 0.143 122.809 122.820 -0.256 0.000 2.032 58 A HA -0.096 4.224 4.320 -0.000 0.000 0.221 58 A C 1.274 178.808 177.584 -0.082 0.000 1.165 58 A CA 1.313 53.203 52.037 -0.245 0.000 0.645 58 A CB -0.297 18.621 19.000 -0.136 0.000 0.807 58 A HN 0.147 8.297 8.150 -0.000 0.000 0.453 59 V N -0.228 119.653 119.914 -0.055 0.000 2.940 59 V HA 0.171 4.291 4.120 -0.000 0.000 0.366 59 V C 0.839 176.930 176.094 -0.006 0.000 1.353 59 V CA 0.604 62.895 62.300 -0.015 0.000 1.232 59 V CB -0.395 31.420 31.823 -0.014 0.000 1.278 59 V HN 0.616 8.806 8.190 -0.000 0.000 0.546 60 N N 0.312 119.009 118.700 -0.005 0.000 2.663 60 N HA 0.104 4.844 4.740 -0.000 0.000 0.250 60 N C 1.390 176.927 175.510 0.045 0.000 1.043 60 N CA 0.706 53.763 53.050 0.011 0.000 0.929 60 N CB 0.672 39.158 38.487 -0.002 0.000 1.665 60 N HN 0.220 8.600 8.380 -0.000 0.000 0.484 61 N N -0.940 117.813 118.700 0.088 0.000 2.510 61 N HA 0.093 4.833 4.740 -0.000 0.000 0.186 61 N C 0.507 176.175 175.510 0.263 0.000 1.051 61 N CA 0.592 53.751 53.050 0.182 0.000 0.877 61 N CB -0.043 38.598 38.487 0.257 0.000 1.183 61 N HN 0.439 8.819 8.380 -0.000 0.000 0.443 62 H N 0.623 119.694 119.070 0.000 0.000 2.553 62 H HA 0.119 4.675 4.556 -0.000 0.000 0.265 62 H C -0.555 174.769 175.328 -0.006 0.000 0.964 62 H CA -0.382 55.665 56.048 -0.002 0.000 1.156 62 H CB 0.511 30.274 29.762 0.000 0.000 1.411 62 H HN 0.010 8.290 8.280 -0.000 0.000 0.558 63 D N 1.485 121.951 120.400 0.111 0.000 4.543 63 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 63 D C -0.151 176.168 176.300 0.033 0.000 1.047 63 D CA 0.938 54.968 54.000 0.050 0.000 1.254 63 D CB 0.033 40.854 40.800 0.035 0.000 0.762 63 D HN 0.367 8.737 8.370 -0.000 0.000 0.381 64 M N 0.693 120.301 119.600 0.013 0.000 3.372 64 M HA 0.589 5.069 4.480 -0.000 0.000 0.292 64 M C -0.958 175.333 176.300 -0.015 0.000 1.391 64 M CA -0.726 54.570 55.300 -0.007 0.000 0.786 64 M CB 1.431 34.025 32.600 -0.010 0.000 1.798 64 M HN 0.285 8.575 8.290 -0.000 0.000 0.442 65 L N 0.468 121.676 121.223 -0.025 0.000 2.540 65 L HA 0.408 4.748 4.340 -0.000 0.000 0.256 65 L C -0.700 176.156 176.870 -0.023 0.000 1.001 65 L CA -0.188 54.639 54.840 -0.022 0.000 0.843 65 L CB 2.041 44.087 42.059 -0.022 0.000 1.436 65 L HN 0.737 8.967 8.230 -0.000 0.000 0.410 66 E N 2.159 122.350 120.200 -0.015 0.000 1.985 66 E HA 0.254 4.604 4.350 -0.000 0.000 0.268 66 E C -0.795 175.799 176.600 -0.010 0.000 1.219 66 E CA 0.746 57.140 56.400 -0.010 0.000 0.942 66 E CB 0.022 29.719 29.700 -0.006 0.000 1.045 66 E HN 0.711 9.071 8.360 -0.000 0.000 0.413 67 D N 1.663 122.057 120.400 -0.010 0.000 4.189 67 D HA -0.115 4.525 4.640 -0.000 0.000 0.109 67 D C 0.873 177.160 176.300 -0.022 0.000 0.455 67 D CA 0.226 54.221 54.000 -0.008 0.000 0.634 67 D CB -0.412 40.383 40.800 -0.007 0.000 1.568 67 D HN 0.377 8.747 8.370 -0.000 0.000 0.200 68 R N 0.895 121.367 120.500 -0.047 0.000 2.335 68 R HA 0.278 4.618 4.340 -0.000 0.000 0.210 68 R C -0.139 176.059 176.300 -0.170 0.000 0.892 68 R CA 0.129 56.172 56.100 -0.095 0.000 1.048 68 R CB 0.288 30.537 30.300 -0.084 0.000 1.067 68 R HN 0.188 8.458 8.270 -0.000 0.000 0.524 69 L N 3.832 124.996 121.223 -0.100 0.000 2.397 69 L HA 0.263 4.603 4.340 -0.000 0.000 0.263 69 L C 0.063 176.957 176.870 0.039 0.000 1.136 69 L CA -0.908 53.880 54.840 -0.086 0.000 1.019 69 L CB -0.047 41.999 42.059 -0.021 0.000 1.352 69 L HN 0.096 8.326 8.230 -0.000 0.000 0.420 70 Y N 0.036 120.344 120.300 0.012 0.000 2.321 70 Y HA 0.295 4.845 4.550 -0.000 0.000 0.353 70 Y C 0.466 176.375 175.900 0.016 0.000 1.276 70 Y CA -1.409 56.699 58.100 0.013 0.000 1.545 70 Y CB 0.400 38.867 38.460 0.013 0.000 1.377 70 Y HN -0.067 8.213 8.280 -0.000 0.000 0.650 71 V N 3.668 123.712 119.914 0.217 0.000 2.299 71 V HA 0.019 4.139 4.120 -0.000 0.000 0.255 71 V C 0.973 177.016 176.094 -0.085 0.000 1.100 71 V CA -0.310 62.038 62.300 0.080 0.000 0.938 71 V CB -0.025 31.824 31.823 0.044 0.000 1.139 71 V HN 0.796 8.986 8.190 -0.000 0.000 0.490 72 K N 2.837 123.172 120.400 -0.108 0.000 1.988 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.221 72 K C 0.845 177.362 176.600 -0.140 0.000 1.053 72 K CA 1.983 58.119 56.287 -0.252 0.000 0.959 72 K CB 0.038 32.503 32.500 -0.059 0.000 0.728 72 K HN 0.793 9.043 8.250 -0.000 0.000 0.447 73 A N -1.896 120.899 122.820 -0.043 0.000 3.168 73 A HA 0.602 4.922 4.320 -0.000 0.000 0.286 73 A C -1.596 176.007 177.584 0.032 0.000 1.026 73 A CA -0.190 51.840 52.037 -0.011 0.000 0.563 73 A CB -0.229 18.762 19.000 -0.014 0.000 1.586 73 A HN 0.300 8.450 8.150 -0.000 0.000 0.741 74 A N -2.091 120.762 122.820 0.056 0.000 4.069 74 A HA 0.945 5.265 4.320 -0.000 0.000 0.188 74 A C -1.214 176.483 177.584 0.187 0.000 0.718 74 A CA 0.287 52.383 52.037 0.098 0.000 0.753 74 A CB 0.705 19.748 19.000 0.072 0.000 1.566 74 A HN 2.432 10.582 8.150 -0.000 0.000 0.836 75 Y N -1.313 118.995 120.300 0.013 0.000 2.452 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 75 Y C -2.015 173.896 175.900 0.018 0.000 1.244 75 Y CA -0.776 57.333 58.100 0.015 0.000 1.158 75 Y CB 1.318 39.788 38.460 0.017 0.000 1.332 75 Y HN 1.223 9.503 8.280 -0.000 0.000 0.456 76 V N 2.620 122.171 119.914 -0.604 0.000 2.559 76 V HA 0.759 4.879 4.120 -0.000 0.000 0.289 76 V C -1.380 174.410 176.094 -0.506 0.000 1.036 76 V CA -0.498 61.505 62.300 -0.494 0.000 0.887 76 V CB 1.432 33.135 31.823 -0.200 0.000 1.022 76 V HN 0.718 8.908 8.190 -0.000 0.000 0.442 77 D N 2.074 122.168 120.400 -0.509 0.000 2.610 77 D HA 0.515 5.155 4.640 -0.000 0.000 0.271 77 D C -0.301 175.927 176.300 -0.121 0.000 1.174 77 D CA -0.581 53.259 54.000 -0.268 0.000 0.949 77 D CB 2.353 43.021 40.800 -0.221 0.000 1.430 77 D HN 0.700 9.070 8.370 -0.000 0.000 0.467 78 E N -0.429 119.740 120.200 -0.052 0.000 2.622 78 E HA 0.628 4.978 4.350 -0.000 0.000 0.255 78 E C 0.073 176.674 176.600 0.002 0.000 1.313 78 E CA -0.724 55.651 56.400 -0.042 0.000 1.011 78 E CB 0.854 30.537 29.700 -0.028 0.000 1.173 78 E HN 0.452 8.812 8.360 -0.000 0.000 0.601 79 G N -0.083 108.671 108.800 -0.076 0.000 2.548 79 G HA2 0.311 4.271 3.960 -0.000 0.000 0.301 79 G HA3 0.311 4.271 3.960 -0.000 0.000 0.301 79 G C -2.762 172.094 174.900 -0.073 0.000 1.349 79 G CA -0.912 44.142 45.100 -0.078 0.000 0.792 79 G HN 0.320 8.610 8.290 -0.000 0.000 0.481 80 P HA 0.345 4.765 4.420 -0.000 0.000 0.273 80 P C 0.058 177.347 177.300 -0.019 0.000 1.237 80 P CA 0.792 63.903 63.100 0.017 0.000 0.813 80 P CB 0.572 32.315 31.700 0.071 0.000 0.930 81 A N -0.112 122.708 122.820 -0.000 0.000 2.566 81 A HA 0.830 5.149 4.320 -0.000 0.000 0.291 81 A C -1.402 176.184 177.584 0.004 0.000 1.278 81 A CA -0.494 51.538 52.037 -0.008 0.000 0.711 81 A CB 1.353 20.347 19.000 -0.010 0.000 1.332 81 A HN 0.565 8.715 8.150 -0.000 0.000 0.478 82 L N 0.054 121.277 121.223 -0.001 0.000 2.556 82 L HA 0.481 4.821 4.340 -0.000 0.000 0.257 82 L C -1.488 175.382 176.870 0.000 0.000 0.955 82 L CA -0.423 54.419 54.840 0.004 0.000 0.850 82 L CB 2.142 44.203 42.059 0.004 0.000 1.398 82 L HN 0.965 9.195 8.230 -0.000 0.000 0.412 83 K N 3.588 123.990 120.400 0.003 0.000 2.234 83 K HA 0.751 5.071 4.320 -0.000 0.000 0.277 83 K C -0.911 175.689 176.600 0.000 0.000 1.038 83 K CA -0.698 55.589 56.287 0.001 0.000 0.888 83 K CB 1.852 34.353 32.500 0.002 0.000 1.091 83 K HN 0.602 8.852 8.250 -0.000 0.000 0.467 84 R N 1.652 122.151 120.500 -0.002 0.000 2.774 84 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 84 R C -1.222 175.076 176.300 -0.002 0.000 1.000 84 R CA -1.031 55.068 56.100 -0.002 0.000 0.906 84 R CB 2.526 32.824 30.300 -0.003 0.000 1.227 84 R HN 0.405 8.675 8.270 -0.000 0.000 0.468 85 V N 2.020 121.933 119.914 -0.002 0.000 3.078 85 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 85 V C -1.114 174.979 176.094 -0.002 0.000 1.138 85 V CA -0.921 61.378 62.300 -0.002 0.000 1.007 85 V CB 2.567 34.389 31.823 -0.001 0.000 1.045 85 V HN 0.418 8.608 8.190 -0.000 0.000 0.432 86 L N 2.447 123.668 121.223 -0.002 0.000 2.422 86 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 86 L C -2.657 174.212 176.870 -0.002 0.000 0.984 86 L CA -1.653 53.186 54.840 -0.002 0.000 0.819 86 L CB 2.802 44.860 42.059 -0.003 0.000 1.330 86 L HN 0.458 8.688 8.230 -0.000 0.000 0.410 87 P HA 0.306 4.726 4.420 -0.000 0.000 0.270 87 P C -0.869 176.430 177.300 -0.001 0.000 1.227 87 P CA -0.044 63.055 63.100 -0.001 0.000 0.788 87 P CB 0.567 32.266 31.700 -0.001 0.000 0.926 88 R N -0.346 120.153 120.500 -0.001 0.000 3.452 88 R HA 0.472 4.812 4.340 -0.000 0.000 0.279 88 R C -0.823 175.477 176.300 -0.001 0.000 0.955 88 R CA -0.111 55.988 56.100 -0.001 0.000 0.835 88 R CB -0.860 29.439 30.300 -0.002 0.000 1.357 88 R HN 0.624 8.894 8.270 -0.000 0.000 0.536 89 A N 1.066 123.885 122.820 -0.001 0.000 5.582 89 A HA -0.288 4.032 4.320 -0.000 0.000 0.904 89 A C 0.180 177.763 177.584 -0.001 0.000 1.816 89 A CA 1.514 53.551 52.037 -0.001 0.000 2.991 89 A CB -0.695 18.305 19.000 -0.001 0.000 1.625 89 A HN 0.711 8.861 8.150 -0.000 0.000 0.944 90 R N 0.396 120.896 120.500 -0.001 0.000 2.998 90 R HA 0.213 4.553 4.340 -0.000 0.000 0.274 90 R C 1.505 177.804 176.300 -0.001 0.000 1.393 90 R CA 1.048 57.147 56.100 -0.001 0.000 0.983 90 R CB -1.440 28.859 30.300 -0.001 0.000 1.111 90 R HN 1.929 10.199 8.270 -0.000 0.000 0.514 91 G N 2.288 111.088 108.800 -0.001 0.000 2.449 91 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.304 91 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.304 91 G C 0.656 175.555 174.900 -0.001 0.000 0.962 91 G CA 0.273 45.372 45.100 -0.001 0.000 0.943 91 G HN 0.411 8.701 8.290 -0.000 0.000 0.514 92 R N -0.164 120.336 120.500 -0.001 0.000 2.234 92 R HA 0.682 5.022 4.340 -0.000 0.000 0.102 92 R C 0.834 177.134 176.300 -0.001 0.000 0.560 92 R CA 0.342 56.442 56.100 -0.001 0.000 1.847 92 R CB -0.538 29.761 30.300 -0.001 0.000 0.534 92 R HN 1.107 9.377 8.270 -0.000 0.000 0.684 93 A N 1.234 124.054 122.820 -0.001 0.000 2.770 93 A HA 0.221 4.541 4.320 -0.000 0.000 0.295 93 A C -1.617 175.966 177.584 -0.002 0.000 1.256 93 A CA -0.697 51.339 52.037 -0.001 0.000 0.870 93 A CB 0.265 19.264 19.000 -0.001 0.000 1.451 93 A HN 0.349 8.499 8.150 -0.000 0.000 0.505 94 D N 2.488 122.886 120.400 -0.002 0.000 2.336 94 D HA 0.496 5.136 4.640 -0.000 0.000 0.249 94 D C 0.265 176.564 176.300 -0.003 0.000 1.213 94 D CA 0.712 54.711 54.000 -0.003 0.000 0.870 94 D CB 0.875 41.674 40.800 -0.003 0.000 1.076 94 D HN 0.722 9.092 8.370 -0.000 0.000 0.483 95 I N -0.420 120.148 120.570 -0.003 0.000 2.769 95 I HA 0.731 4.901 4.170 -0.000 0.000 0.298 95 I C -0.863 175.252 176.117 -0.004 0.000 1.128 95 I CA -0.990 60.308 61.300 -0.003 0.000 1.031 95 I CB 1.860 39.858 38.000 -0.002 0.000 1.235 95 I HN 0.155 8.365 8.210 -0.000 0.000 0.423 96 I N 1.907 122.475 120.570 -0.005 0.000 3.383 96 I HA 0.676 4.846 4.170 -0.000 0.000 0.322 96 I C -0.694 175.419 176.117 -0.007 0.000 1.296 96 I CA -0.585 60.712 61.300 -0.006 0.000 0.933 96 I CB 0.447 38.442 38.000 -0.008 0.000 1.286 96 I HN 0.781 8.991 8.210 -0.000 0.000 0.464 97 K N 0.426 120.820 120.400 -0.009 0.000 3.690 97 K HA 0.747 5.067 4.320 -0.000 0.000 0.291 97 K C -0.820 175.771 176.600 -0.015 0.000 0.984 97 K CA -0.608 55.673 56.287 -0.010 0.000 1.581 97 K CB 0.201 32.695 32.500 -0.010 0.000 3.336 97 K HN 0.734 8.984 8.250 -0.000 0.000 0.998 98 K N 0.126 120.514 120.400 -0.020 0.000 2.545 98 K HA 0.190 4.510 4.320 -0.000 0.000 0.287 98 K C -1.589 174.987 176.600 -0.040 0.000 1.074 98 K CA -0.262 56.007 56.287 -0.030 0.000 1.048 98 K CB 1.051 33.534 32.500 -0.028 0.000 1.384 98 K HN 0.474 8.724 8.250 -0.000 0.000 0.440 99 R N 2.392 122.863 120.500 -0.050 0.000 2.234 99 R HA 0.213 4.553 4.340 -0.000 0.000 0.324 99 R C 0.293 176.535 176.300 -0.097 0.000 1.054 99 R CA -0.171 55.890 56.100 -0.066 0.000 0.912 99 R CB 1.229 31.494 30.300 -0.059 0.000 1.030 99 R HN 0.684 8.954 8.270 -0.000 0.000 0.455 100 T N -1.166 113.311 114.554 -0.128 0.000 2.923 100 T HA 0.476 4.826 4.350 -0.000 0.000 0.281 100 T C 0.220 174.761 174.700 -0.266 0.000 0.995 100 T CA -0.789 61.196 62.100 -0.191 0.000 0.985 100 T CB 1.672 70.422 68.868 -0.195 0.000 1.114 100 T HN 0.287 8.527 8.240 -0.000 0.000 0.548 101 S N 0.600 116.110 115.700 -0.316 0.000 2.501 101 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 101 S C -1.250 173.151 174.600 -0.333 0.000 1.096 101 S CA -0.770 57.261 58.200 -0.281 0.000 1.063 101 S CB 0.550 63.640 63.200 -0.183 0.000 1.042 101 S HN 0.763 9.073 8.310 -0.000 0.000 0.494 102 H N 2.468 121.510 119.070 -0.046 0.000 3.181 102 H HA 0.516 5.072 4.556 -0.000 0.000 0.331 102 H C -0.658 174.635 175.328 -0.059 0.000 0.988 102 H CA -0.566 55.473 56.048 -0.014 0.000 1.449 102 H CB 0.702 30.476 29.762 0.019 0.000 1.749 102 H HN 0.697 8.977 8.280 -0.000 0.000 0.501 103 I N -0.759 119.866 120.570 0.091 0.000 2.918 103 I HA 0.626 4.796 4.170 -0.000 0.000 0.301 103 I C -0.958 175.258 176.117 0.165 0.000 1.312 103 I CA -0.780 60.510 61.300 -0.017 0.000 1.007 103 I CB 2.783 40.711 38.000 -0.119 0.000 1.281 103 I HN 0.184 8.394 8.210 -0.000 0.000 0.440 104 T N 3.144 117.911 114.554 0.355 0.000 2.940 104 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 104 T C -0.493 174.322 174.700 0.192 0.000 1.033 104 T CA -0.619 61.653 62.100 0.286 0.000 1.033 104 T CB 2.471 71.506 68.868 0.278 0.000 1.079 104 T HN 0.469 8.709 8.240 -0.000 0.000 0.496 105 V N 2.890 122.877 119.914 0.122 0.000 2.789 105 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 105 V C -0.704 175.435 176.094 0.075 0.000 1.073 105 V CA -0.972 61.383 62.300 0.091 0.000 0.921 105 V CB 1.678 33.544 31.823 0.073 0.000 1.009 105 V HN 0.884 9.074 8.190 -0.000 0.000 0.426 106 I N 1.990 122.602 120.570 0.071 0.000 2.752 106 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 106 I C -1.244 174.929 176.117 0.094 0.000 1.219 106 I CA -0.727 60.617 61.300 0.073 0.000 1.030 106 I CB 2.101 40.142 38.000 0.068 0.000 1.259 106 I HN 0.375 8.585 8.210 -0.000 0.000 0.423 107 L N 3.249 124.542 121.223 0.117 0.000 2.267 107 L HA 1.034 5.374 4.340 -0.000 0.000 0.264 107 L C 0.433 177.444 176.870 0.235 0.000 1.021 107 L CA -0.779 54.173 54.840 0.187 0.000 0.861 107 L CB 1.913 44.049 42.059 0.128 0.000 1.443 107 L HN 0.942 9.172 8.230 -0.000 0.000 0.475 108 G N -0.798 108.166 108.800 0.273 0.000 2.682 108 G HA2 0.399 4.359 3.960 -0.000 0.000 0.303 108 G HA3 0.399 4.359 3.960 -0.000 0.000 0.303 108 G C -1.899 172.820 174.900 -0.302 0.000 1.341 108 G CA -0.524 44.646 45.100 0.117 0.000 0.784 108 G HN 0.562 8.852 8.290 -0.000 0.000 0.497 109 E N 0.818 120.850 120.200 -0.279 0.000 2.130 109 E HA 0.332 4.682 4.350 -0.000 0.000 0.284 109 E C 0.142 176.458 176.600 -0.474 0.000 1.018 109 E CA -0.616 55.603 56.400 -0.302 0.000 0.817 109 E CB 2.094 31.720 29.700 -0.123 0.000 1.078 109 E HN 0.484 8.844 8.360 -0.000 0.000 0.396 110 K N 0.000 120.096 120.400 -0.507 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.051 56.287 -0.394 0.000 0.838 110 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 110 K HN 0.000 8.250 8.250 -0.000 0.000 0.543