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 2kos_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA DATA SEQUENCE EERFDVKIPD DDVKNLKTVG DATKYILDHQ A 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 4.366 4.320 0.076 0.000 0.244 1 A C 0.000 177.663 177.584 0.132 0.000 1.274 1 A CA 0.000 52.104 52.037 0.111 0.000 0.836 1 A CB 0.000 19.094 19.000 0.156 0.000 0.831 2 A N -1.195 121.707 122.820 0.137 0.000 2.606 2 A HA 0.387 4.762 4.320 0.090 0.000 0.293 2 A C -2.108 175.495 177.584 0.032 0.000 1.082 2 A CA -0.214 51.888 52.037 0.108 0.000 0.685 2 A CB 2.271 21.395 19.000 0.206 0.000 1.284 2 A HN -0.338 8.155 8.150 0.122 -0.270 0.408 3 T N -0.036 114.525 114.554 0.013 0.000 2.891 3 T HA 0.317 4.656 4.350 -0.017 0.000 0.294 3 T C 0.902 175.577 174.700 -0.042 0.000 1.065 3 T CA -1.988 60.104 62.100 -0.013 0.000 0.936 3 T CB 1.132 69.998 68.868 -0.004 0.000 1.415 3 T HN 0.315 8.944 8.240 0.026 -0.373 0.572 4 Q N 0.532 120.308 119.800 -0.040 0.000 2.096 4 Q HA -0.406 3.888 4.340 -0.077 0.000 0.204 4 Q C 1.743 177.710 176.000 -0.055 0.000 0.982 4 Q CA 3.755 59.526 55.803 -0.053 0.000 0.850 4 Q CB -0.942 27.775 28.738 -0.035 0.000 0.901 4 Q HN 0.487 8.741 8.270 -0.027 0.000 0.422 5 E N -0.328 119.853 120.200 -0.033 0.000 2.107 5 E HA -0.167 4.165 4.350 -0.031 0.000 0.191 5 E C 2.036 178.628 176.600 -0.013 0.000 0.982 5 E CA 2.794 59.180 56.400 -0.023 0.000 0.809 5 E CB -1.211 28.482 29.700 -0.011 0.000 0.756 5 E HN 0.680 9.026 8.360 -0.023 0.000 0.459 6 E N -0.188 120.010 120.200 -0.003 0.000 2.152 6 E HA -0.187 4.196 4.350 0.055 0.000 0.192 6 E C 2.560 179.185 176.600 0.042 0.000 0.983 6 E CA 2.468 58.892 56.400 0.040 0.000 0.818 6 E CB -0.261 29.473 29.700 0.056 0.000 0.758 6 E HN 0.078 8.328 8.360 -0.010 0.104 0.467 7 I N 0.409 120.905 120.570 -0.123 0.000 2.142 7 I HA -0.448 3.217 4.170 -0.841 0.000 0.240 7 I C 1.667 177.630 176.117 -0.256 0.000 1.078 7 I CA 2.919 63.924 61.300 -0.491 0.000 1.343 7 I CB -1.347 36.339 38.000 -0.523 0.000 1.046 7 I HN 0.626 8.666 8.210 -0.108 0.105 0.405 8 V N 0.343 120.187 119.914 -0.116 0.000 2.282 8 V HA -0.557 3.539 4.120 -0.040 0.000 0.249 8 V C 2.023 178.138 176.094 0.036 0.000 1.057 8 V CA 4.145 66.420 62.300 -0.042 0.000 1.032 8 V CB -1.353 30.435 31.823 -0.060 0.000 0.645 8 V HN -0.477 7.641 8.190 -0.120 0.000 0.447 9 A N -0.854 121.997 122.820 0.050 0.000 1.908 9 A HA -0.290 4.062 4.320 0.054 0.000 0.218 9 A C 2.349 180.026 177.584 0.155 0.000 1.181 9 A CA 3.137 55.222 52.037 0.081 0.000 0.627 9 A CB -0.623 18.417 19.000 0.067 0.000 0.818 9 A HN 0.491 8.546 8.150 0.024 0.110 0.445 10 G N -1.875 107.099 108.800 0.290 0.000 2.402 10 G HA2 -0.285 3.805 3.960 0.218 0.000 0.216 10 G HA3 -0.285 4.117 3.960 0.738 0.000 0.216 10 G C 1.389 176.536 174.900 0.412 0.000 1.162 10 G CA 1.539 46.891 45.100 0.421 0.000 0.777 10 G HN -0.139 8.128 8.290 0.280 0.191 0.539 11 L N 1.891 123.411 121.223 0.496 0.000 2.012 11 L HA -0.465 4.137 4.340 0.437 0.000 0.210 11 L C 2.138 179.136 176.870 0.214 0.000 1.073 11 L CA 3.089 58.151 54.840 0.370 0.000 0.748 11 L CB -0.396 41.853 42.059 0.316 0.000 0.891 11 L HN 0.174 8.687 8.230 0.471 0.000 0.431 12 A N -2.740 120.165 122.820 0.143 0.000 2.019 12 A HA -0.348 4.018 4.320 0.076 0.000 0.219 12 A C 1.876 179.505 177.584 0.075 0.000 1.164 12 A CA 3.473 55.559 52.037 0.082 0.000 0.644 12 A CB -1.056 17.970 19.000 0.043 0.000 0.805 12 A HN 0.167 8.402 8.150 0.141 0.000 0.449 13 E N -2.102 118.148 120.200 0.083 0.000 2.058 13 E HA -0.324 4.052 4.350 0.042 0.000 0.194 13 E C 2.261 178.889 176.600 0.048 0.000 0.997 13 E CA 2.918 59.351 56.400 0.054 0.000 0.801 13 E CB -0.526 29.200 29.700 0.043 0.000 0.746 13 E HN -0.576 7.721 8.360 0.110 0.129 0.450 14 I N -0.723 119.885 120.570 0.063 0.000 2.333 14 I HA -0.352 3.838 4.170 0.034 0.000 0.246 14 I C 1.620 177.775 176.117 0.064 0.000 1.106 14 I CA 2.708 64.040 61.300 0.054 0.000 1.411 14 I CB -0.101 37.933 38.000 0.056 0.000 1.082 14 I HN -0.691 7.571 8.210 0.086 0.000 0.420 15 V N 0.877 120.845 119.914 0.089 0.000 2.594 15 V HA -0.532 3.641 4.120 0.088 0.000 0.253 15 V C 1.873 177.999 176.094 0.054 0.000 1.069 15 V CA 4.201 66.552 62.300 0.086 0.000 1.082 15 V CB -0.819 31.069 31.823 0.109 0.000 0.680 15 V HN 0.169 8.367 8.190 0.109 0.058 0.469 16 N N -0.384 118.343 118.700 0.045 0.000 2.188 16 N HA -0.295 4.559 4.740 0.027 -0.098 0.184 16 N C 1.817 177.343 175.510 0.026 0.000 1.018 16 N CA 3.779 56.847 53.050 0.030 0.000 0.858 16 N CB 0.303 38.806 38.487 0.026 0.000 0.989 16 N HN 0.301 8.589 8.380 0.051 0.122 0.426 17 E N -0.803 119.413 120.200 0.027 0.000 2.230 17 E HA -0.151 4.209 4.350 0.017 0.000 0.192 17 E C 1.498 178.111 176.600 0.021 0.000 0.987 17 E CA 2.112 58.524 56.400 0.020 0.000 0.841 17 E CB -0.144 29.565 29.700 0.016 0.000 0.783 17 E HN -0.521 7.765 8.360 0.031 0.093 0.481 18 I N -1.796 118.791 120.570 0.028 0.000 2.270 18 I HA -0.163 4.020 4.170 0.022 0.000 0.239 18 I C 0.946 177.079 176.117 0.027 0.000 1.080 18 I CA 0.593 61.910 61.300 0.028 0.000 1.383 18 I CB -0.394 37.628 38.000 0.038 0.000 1.097 18 I HN -0.032 8.199 8.210 0.035 0.000 0.420 19 A N -3.231 119.609 122.820 0.033 0.000 1.938 19 A HA 0.104 4.439 4.320 0.025 0.000 0.207 19 A C -0.370 177.228 177.584 0.022 0.000 1.292 19 A CA 0.602 52.656 52.037 0.029 0.000 0.700 19 A CB 2.465 21.486 19.000 0.036 0.000 0.947 19 A HN -0.093 7.974 8.150 0.039 0.106 0.476 20 G N -1.184 107.630 108.800 0.023 0.000 2.905 20 G HA2 -0.190 3.968 3.960 0.017 0.000 0.210 20 G HA3 -0.190 3.779 3.960 0.015 0.000 0.210 20 G C -1.766 173.143 174.900 0.015 0.000 0.991 20 G CA -0.225 44.885 45.100 0.017 0.000 1.210 20 G HN -0.083 8.225 8.290 0.029 0.000 0.602 21 I N -3.255 117.325 120.570 0.015 0.000 2.648 21 I HA 0.467 4.641 4.170 0.006 0.000 0.304 21 I C -2.439 173.683 176.117 0.007 0.000 1.009 21 I CA -5.047 56.259 61.300 0.009 0.000 1.114 21 I CB 0.434 38.437 38.000 0.005 0.000 1.293 21 I HN -0.778 7.444 8.210 0.020 0.000 0.449 22 P HA 0.089 4.512 4.420 0.004 0.000 0.271 22 P C -0.227 177.074 177.300 0.002 0.000 1.220 22 P CA -0.456 62.645 63.100 0.002 0.000 0.768 22 P CB 0.406 32.105 31.700 -0.002 0.000 0.848 23 V N -1.701 118.216 119.914 0.006 0.000 3.478 23 V HA -0.111 4.014 4.120 0.009 0.000 0.323 23 V C -0.693 175.404 176.094 0.005 0.000 1.241 23 V CA 0.845 63.151 62.300 0.009 0.000 1.274 23 V CB -0.618 31.215 31.823 0.017 0.000 1.115 23 V HN 0.220 8.414 8.190 0.007 0.000 0.424 24 E N -4.024 116.175 120.200 -0.001 0.000 2.676 24 E HA 0.070 4.418 4.350 -0.003 0.000 0.225 24 E C -0.981 175.612 176.600 -0.011 0.000 0.944 24 E CA -0.349 56.048 56.400 -0.004 0.000 1.156 24 E CB 0.054 29.753 29.700 -0.002 0.000 1.117 24 E HN -0.235 7.963 8.360 -0.002 0.160 0.523 25 D N 0.250 120.641 120.400 -0.015 0.000 2.269 25 D HA -0.016 4.612 4.640 -0.020 0.000 0.220 25 D C 0.205 176.484 176.300 -0.036 0.000 0.962 25 D CA 1.974 55.960 54.000 -0.022 0.000 0.884 25 D CB 1.614 42.402 40.800 -0.021 0.000 1.023 25 D HN -0.168 8.029 8.370 -0.011 0.166 0.484 26 V N 2.220 122.109 119.914 -0.041 0.000 2.359 26 V HA -0.237 3.828 4.120 -0.091 0.000 0.248 26 V C -0.918 175.139 176.094 -0.062 0.000 1.091 26 V CA 0.785 63.044 62.300 -0.069 0.000 1.103 26 V CB -2.414 29.367 31.823 -0.070 0.000 1.176 26 V HN -0.721 7.452 8.190 -0.029 0.000 0.488 27 K N 6.072 126.432 120.400 -0.067 0.000 2.401 27 K HA 0.156 4.449 4.320 -0.046 0.000 0.255 27 K C -0.137 176.419 176.600 -0.073 0.000 1.062 27 K CA -1.815 54.438 56.287 -0.056 0.000 0.999 27 K CB 1.781 34.257 32.500 -0.040 0.000 1.415 27 K HN -0.605 7.602 8.250 -0.073 0.000 0.576 28 L N -2.329 118.860 121.223 -0.057 0.000 2.141 28 L HA -0.151 4.147 4.340 -0.070 0.000 0.209 28 L C 1.013 177.847 176.870 -0.061 0.000 1.094 28 L CA 1.758 56.564 54.840 -0.057 0.000 0.763 28 L CB -0.621 41.415 42.059 -0.038 0.000 0.908 28 L HN -0.009 8.194 8.230 -0.044 0.000 0.437 29 D N -3.042 117.326 120.400 -0.053 0.000 2.845 29 D HA 0.066 4.680 4.640 -0.045 0.000 0.235 29 D C -0.868 175.393 176.300 -0.066 0.000 1.158 29 D CA -0.152 53.818 54.000 -0.049 0.000 0.990 29 D CB -1.364 39.416 40.800 -0.034 0.000 1.094 29 D HN 0.019 8.360 8.370 -0.048 0.000 0.486 30 K N 0.012 120.353 120.400 -0.098 0.000 2.509 30 K HA 0.373 4.631 4.320 -0.103 0.000 0.266 30 K C -2.188 174.307 176.600 -0.175 0.000 0.987 30 K CA -1.946 54.258 56.287 -0.138 0.000 0.868 30 K CB 4.458 36.845 32.500 -0.189 0.000 1.421 30 K HN -0.250 7.862 8.250 -0.100 0.078 0.444 31 S N -1.069 114.519 115.700 -0.187 0.000 2.618 31 S HA 0.239 4.656 4.470 -0.210 -0.073 0.277 31 S C -0.177 174.320 174.600 -0.171 0.000 1.138 31 S CA -1.368 56.743 58.200 -0.148 0.000 0.844 31 S CB 1.714 64.913 63.200 -0.001 0.000 1.127 31 S HN 0.003 8.218 8.310 -0.159 0.000 0.474 32 F N 1.188 121.139 119.950 0.001 0.000 2.092 32 F HA -0.092 4.440 4.527 0.008 0.000 0.286 32 F C 1.269 177.071 175.800 0.003 0.000 1.116 32 F CA 3.120 61.123 58.000 0.005 0.000 1.185 32 F CB 0.375 39.378 39.000 0.006 0.000 1.034 32 F HN 0.120 8.667 8.300 0.412 0.000 0.479 33 T N -6.886 107.801 114.554 0.223 0.000 3.332 33 T HA 0.063 4.476 4.350 0.105 0.000 0.246 33 T C -1.132 173.610 174.700 0.070 0.000 0.943 33 T CA 0.076 62.246 62.100 0.115 0.000 0.922 33 T CB -1.234 67.686 68.868 0.087 0.000 1.086 33 T HN 0.189 8.593 8.240 0.273 0.000 0.590 34 D N 0.419 120.853 120.400 0.056 0.000 2.464 34 D HA 0.105 4.760 4.640 0.026 0.000 0.272 34 D C -0.411 175.893 176.300 0.007 0.000 1.224 34 D CA 1.227 55.244 54.000 0.028 0.000 1.118 34 D CB 2.212 43.027 40.800 0.025 0.000 1.710 34 D HN -0.716 7.571 8.370 0.062 0.121 0.479 35 D N -0.606 119.788 120.400 -0.011 0.000 2.431 35 D HA 0.191 4.819 4.640 -0.020 0.000 0.213 35 D C -0.550 175.728 176.300 -0.037 0.000 1.130 35 D CA 0.067 54.048 54.000 -0.031 0.000 0.834 35 D CB 1.735 42.502 40.800 -0.055 0.000 0.985 35 D HN -0.176 8.075 8.370 -0.014 0.111 0.504 36 L N -3.658 117.552 121.223 -0.020 0.000 2.464 36 L HA 0.271 4.595 4.340 -0.025 0.000 0.264 36 L C 0.457 177.333 176.870 0.011 0.000 1.062 36 L CA -1.571 53.262 54.840 -0.012 0.000 0.935 36 L CB 1.460 43.518 42.059 -0.002 0.000 1.603 36 L HN -0.886 7.288 8.230 -0.000 0.056 0.528 37 D N -0.415 119.997 120.400 0.019 0.000 2.371 37 D HA -0.131 4.518 4.640 0.014 0.000 0.221 37 D C 0.283 176.600 176.300 0.029 0.000 0.986 37 D CA 1.038 55.050 54.000 0.021 0.000 0.899 37 D CB 0.223 41.036 40.800 0.021 0.000 0.902 37 D HN 0.230 8.613 8.370 0.022 0.000 0.530 38 V N -1.587 118.353 119.914 0.043 0.000 5.534 38 V HA -0.329 3.833 4.120 0.070 0.000 0.325 38 V C -0.718 175.402 176.094 0.044 0.000 0.622 38 V CA 0.272 62.602 62.300 0.050 0.000 1.198 38 V CB -2.273 29.572 31.823 0.036 0.000 1.407 38 V HN -0.047 8.097 8.190 0.049 0.076 0.477 39 D N 1.273 121.707 120.400 0.056 0.000 2.178 39 D HA -0.243 4.419 4.640 0.037 0.000 0.201 39 D C 1.212 177.531 176.300 0.032 0.000 0.980 39 D CA 1.923 55.950 54.000 0.045 0.000 0.842 39 D CB 0.617 41.452 40.800 0.058 0.000 0.948 39 D HN 0.282 8.698 8.370 0.077 0.000 0.472 40 S N -2.115 113.605 115.700 0.034 0.000 4.157 40 S HA -0.370 4.113 4.470 0.022 0.000 0.542 40 S C 1.228 175.832 174.600 0.007 0.000 1.864 40 S CA 2.342 60.553 58.200 0.019 0.000 4.245 40 S CB -1.006 62.203 63.200 0.016 0.000 0.266 40 S HN -0.080 8.219 8.310 0.049 0.041 0.457 41 L N 2.842 124.067 121.223 0.004 0.000 2.217 41 L HA -0.029 4.305 4.340 -0.009 0.000 0.211 41 L C 2.070 178.939 176.870 -0.002 0.000 1.107 41 L CA 2.184 57.022 54.840 -0.003 0.000 0.783 41 L CB -0.722 41.335 42.059 -0.003 0.000 0.919 41 L HN 0.337 8.571 8.230 0.007 0.000 0.442 42 S N -0.249 115.455 115.700 0.006 0.000 2.515 42 S HA -0.198 4.275 4.470 0.005 0.000 0.231 42 S C 1.705 176.312 174.600 0.011 0.000 0.987 42 S CA 2.243 60.449 58.200 0.009 0.000 0.936 42 S CB -0.384 62.825 63.200 0.015 0.000 0.766 42 S HN -0.160 8.135 8.310 0.010 0.022 0.528 43 M N 3.327 122.932 119.600 0.010 0.000 2.374 43 M HA -0.212 4.286 4.480 0.032 0.000 0.264 43 M C 0.185 176.470 176.300 -0.026 0.000 1.067 43 M CA 3.045 58.349 55.300 0.005 0.000 1.103 43 M CB -0.112 32.487 32.600 -0.002 0.000 1.402 43 M HN -0.403 7.706 8.290 0.008 0.187 0.444 44 V N -1.446 118.452 119.914 -0.027 0.000 2.626 44 V HA -0.421 3.668 4.120 -0.052 0.000 0.252 44 V C 2.007 178.089 176.094 -0.019 0.000 1.067 44 V CA 3.797 66.076 62.300 -0.034 0.000 1.081 44 V CB -1.197 30.608 31.823 -0.029 0.000 0.686 44 V HN -0.447 7.698 8.190 -0.020 0.033 0.468 45 E N -0.750 119.446 120.200 -0.007 0.000 2.216 45 E HA -0.158 4.190 4.350 -0.004 0.000 0.192 45 E C 2.534 179.139 176.600 0.008 0.000 0.988 45 E CA 2.184 58.584 56.400 0.000 0.000 0.834 45 E CB -0.735 28.968 29.700 0.005 0.000 0.772 45 E HN -0.270 7.932 8.360 -0.004 0.156 0.479 46 V N 1.066 120.990 119.914 0.016 0.000 2.239 46 V HA -0.403 3.745 4.120 0.046 0.000 0.242 46 V C 1.625 177.738 176.094 0.031 0.000 1.038 46 V CA 4.142 66.465 62.300 0.039 0.000 1.002 46 V CB -0.166 31.698 31.823 0.069 0.000 0.641 46 V HN -0.853 7.192 8.190 0.010 0.151 0.449 47 V N -0.053 119.857 119.914 -0.006 0.000 2.332 47 V HA -0.414 3.719 4.120 0.021 0.000 0.248 47 V C 1.655 177.754 176.094 0.009 0.000 1.055 47 V CA 4.006 66.298 62.300 -0.013 0.000 1.038 47 V CB -0.417 31.357 31.823 -0.082 0.000 0.651 47 V HN -0.052 8.120 8.190 -0.029 0.000 0.450 48 V N -0.914 118.997 119.914 -0.004 0.000 2.490 48 V HA -0.223 4.185 4.120 -0.000 -0.288 0.250 48 V C 1.442 177.534 176.094 -0.003 0.000 1.061 48 V CA 3.427 65.725 62.300 -0.003 0.000 1.064 48 V CB -1.123 30.695 31.823 -0.008 0.000 0.670 48 V HN -0.380 7.803 8.190 -0.011 0.000 0.461 49 A N -1.329 121.488 122.820 -0.005 0.000 1.970 49 A HA -0.140 4.161 4.320 -0.031 0.000 0.216 49 A C 1.535 179.088 177.584 -0.051 0.000 1.170 49 A CA 2.350 54.372 52.037 -0.025 0.000 0.645 49 A CB -0.609 18.378 19.000 -0.020 0.000 0.816 49 A HN -0.636 7.413 8.150 0.002 0.102 0.447 50 A N -1.280 121.541 122.820 0.002 0.000 1.969 50 A HA -0.293 3.929 4.320 -0.164 0.000 0.218 50 A C 1.981 179.604 177.584 0.064 0.000 1.169 50 A CA 2.885 54.945 52.037 0.038 0.000 0.635 50 A CB -0.848 18.317 19.000 0.274 0.000 0.810 50 A HN 0.197 8.267 8.150 0.032 0.099 0.445 51 E N -1.415 118.829 120.200 0.072 0.000 2.049 51 E HA -0.499 3.938 4.350 0.145 0.000 0.198 51 E C 2.376 178.996 176.600 0.033 0.000 1.007 51 E CA 3.669 60.117 56.400 0.081 0.000 0.809 51 E CB -0.247 29.483 29.700 0.050 0.000 0.749 51 E HN 0.116 8.494 8.360 0.054 0.014 0.450 52 E N -2.717 117.470 120.200 -0.022 0.000 2.150 52 E HA -0.246 4.096 4.350 -0.013 0.000 0.193 52 E C 2.678 179.211 176.600 -0.111 0.000 0.985 52 E CA 2.277 58.650 56.400 -0.044 0.000 0.814 52 E CB -0.490 29.184 29.700 -0.044 0.000 0.752 52 E HN -0.626 7.719 8.360 -0.024 0.000 0.466 53 R N -0.654 119.696 120.500 -0.249 0.000 2.081 53 R HA -0.187 3.960 4.340 -0.322 0.000 0.235 53 R C 1.755 177.753 176.300 -0.504 0.000 1.131 53 R CA 1.975 57.781 56.100 -0.491 0.000 0.960 53 R CB -0.118 29.642 30.300 -0.900 0.000 0.856 53 R HN -0.439 7.582 8.270 -0.225 0.114 0.436 54 F N -5.453 114.517 119.950 0.033 0.000 2.664 54 F HA 0.158 4.703 4.527 0.030 0.000 0.303 54 F C -1.317 174.503 175.800 0.032 0.000 1.092 54 F CA -0.820 57.200 58.000 0.034 0.000 1.305 54 F CB -0.360 38.666 39.000 0.044 0.000 1.054 54 F HN -0.385 7.765 8.300 -0.249 0.000 0.565 55 D N -4.528 115.943 120.400 0.119 0.000 2.835 55 D HA -0.319 4.356 4.640 0.059 0.000 0.230 55 D C -0.865 175.510 176.300 0.125 0.000 1.130 55 D CA 1.562 55.618 54.000 0.093 0.000 0.738 55 D CB -1.124 39.723 40.800 0.078 0.000 1.090 55 D HN -0.584 7.621 8.370 0.040 0.189 0.433 56 V N -7.531 112.467 119.914 0.141 0.000 3.229 56 V HA 0.349 4.573 4.120 0.173 0.000 0.310 56 V C -2.166 173.981 176.094 0.089 0.000 1.206 56 V CA -2.845 59.536 62.300 0.135 0.000 1.051 56 V CB 2.702 34.604 31.823 0.132 0.000 1.183 56 V HN -0.197 7.979 8.190 0.140 0.098 0.466 57 K N -0.626 119.799 120.400 0.042 0.000 2.687 57 K HA 0.151 4.633 4.320 0.049 -0.132 0.249 57 K C -1.292 175.339 176.600 0.050 0.000 0.994 57 K CA -0.910 55.398 56.287 0.035 0.000 0.913 57 K CB 1.125 33.641 32.500 0.026 0.000 1.202 57 K HN -0.006 8.225 8.250 -0.031 0.000 0.460 58 I N 7.500 128.114 120.570 0.073 0.000 2.307 58 I HA 0.305 4.571 4.170 0.160 0.000 0.289 58 I C -1.917 174.181 176.117 -0.032 0.000 1.021 58 I CA -2.912 58.426 61.300 0.064 0.000 1.224 58 I CB 0.645 38.675 38.000 0.051 0.000 1.376 58 I HN 0.178 8.776 8.210 0.053 -0.356 0.470 59 P HA 0.111 4.505 4.420 -0.044 0.000 0.269 59 P C -0.178 177.061 177.300 -0.101 0.000 1.209 59 P CA -0.715 62.342 63.100 -0.071 0.000 0.776 59 P CB 1.031 32.688 31.700 -0.071 0.000 0.876 60 D N 1.118 121.473 120.400 -0.075 0.000 2.182 60 D HA -0.419 4.172 4.640 -0.081 0.000 0.201 60 D C 1.495 177.740 176.300 -0.091 0.000 0.986 60 D CA 3.909 57.863 54.000 -0.076 0.000 0.847 60 D CB 0.170 40.938 40.800 -0.053 0.000 0.942 60 D HN 0.458 8.794 8.370 -0.056 0.000 0.467 61 D N -1.466 118.879 120.400 -0.091 0.000 2.078 61 D HA -0.255 4.339 4.640 -0.077 0.000 0.193 61 D C 2.128 178.347 176.300 -0.135 0.000 0.990 61 D CA 3.469 57.413 54.000 -0.095 0.000 0.827 61 D CB -0.339 40.412 40.800 -0.081 0.000 0.975 61 D HN 0.162 8.454 8.370 -0.081 0.030 0.451 62 D N -1.037 119.243 120.400 -0.199 0.000 2.178 62 D HA -0.251 4.233 4.640 -0.260 0.000 0.201 62 D C 2.164 178.301 176.300 -0.272 0.000 0.980 62 D CA 3.007 56.823 54.000 -0.307 0.000 0.842 62 D CB -0.069 40.373 40.800 -0.597 0.000 0.948 62 D HN -0.733 7.522 8.370 -0.192 0.000 0.472 63 V N -1.136 118.644 119.914 -0.223 0.000 2.252 63 V HA -0.411 3.567 4.120 -0.236 0.000 0.249 63 V C 2.366 178.359 176.094 -0.169 0.000 1.056 63 V CA 4.136 66.314 62.300 -0.203 0.000 1.022 63 V CB -0.748 30.974 31.823 -0.168 0.000 0.641 63 V HN -0.154 7.894 8.190 -0.202 0.021 0.445 64 K N -2.651 117.672 120.400 -0.128 0.000 2.459 64 K HA -0.100 4.167 4.320 -0.089 0.000 0.193 64 K C 0.535 177.088 176.600 -0.078 0.000 1.030 64 K CA 1.526 57.758 56.287 -0.091 0.000 1.026 64 K CB -0.425 32.034 32.500 -0.069 0.000 0.809 64 K HN -0.630 7.545 8.250 -0.125 0.000 0.504 65 N N -2.142 116.498 118.700 -0.100 0.000 2.353 65 N HA -0.069 4.636 4.740 -0.058 0.000 0.185 65 N C -0.474 174.993 175.510 -0.072 0.000 1.098 65 N CA 0.550 53.550 53.050 -0.082 0.000 0.872 65 N CB 0.642 39.071 38.487 -0.096 0.000 0.970 65 N HN -0.663 7.436 8.380 -0.132 0.202 0.467 66 L N -2.078 119.095 121.223 -0.084 0.000 2.387 66 L HA 0.260 4.687 4.340 -0.025 -0.102 0.266 66 L C -0.790 176.084 176.870 0.007 0.000 1.059 66 L CA -0.711 54.104 54.840 -0.042 0.000 0.801 66 L CB 1.565 43.586 42.059 -0.063 0.000 1.223 66 L HN -0.687 7.423 8.230 -0.112 0.053 0.456 67 K N -2.456 117.980 120.400 0.060 0.000 2.602 67 K HA 0.234 4.604 4.320 0.083 0.000 0.245 67 K C -0.114 176.591 176.600 0.174 0.000 1.288 67 K CA 0.168 56.510 56.287 0.091 0.000 0.782 67 K CB 0.602 33.133 32.500 0.052 0.000 1.694 67 K HN 0.600 9.240 8.250 0.064 -0.352 0.384 68 T N -3.689 110.940 114.554 0.125 0.000 2.814 68 T HA 0.118 4.515 4.350 0.078 0.000 0.284 68 T C 1.325 176.100 174.700 0.125 0.000 0.998 68 T CA -0.540 61.612 62.100 0.088 0.000 0.935 68 T CB 2.003 70.882 68.868 0.017 0.000 1.167 68 T HN -0.585 7.707 8.240 0.087 0.000 0.545 69 V N -3.508 116.363 119.914 -0.070 0.000 2.951 69 V HA 0.054 4.251 4.120 0.129 0.000 0.255 69 V C 1.113 177.205 176.094 -0.003 0.000 1.088 69 V CA 1.704 63.952 62.300 -0.087 0.000 1.109 69 V CB -1.239 30.383 31.823 -0.336 0.000 0.724 69 V HN 0.736 8.719 8.190 -0.149 0.118 0.471 70 G N 0.212 109.006 108.800 -0.011 0.000 2.464 70 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.217 70 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.217 70 G C -0.006 174.911 174.900 0.028 0.000 1.138 70 G CA 1.473 46.572 45.100 -0.001 0.000 0.793 70 G HN 0.038 8.282 8.290 -0.026 0.031 0.539 71 D N 1.216 121.647 120.400 0.052 0.000 2.162 71 D HA -0.098 4.572 4.640 0.050 0.000 0.205 71 D C 1.497 177.852 176.300 0.092 0.000 0.964 71 D CA 2.459 56.497 54.000 0.065 0.000 0.847 71 D CB 0.446 41.285 40.800 0.065 0.000 0.988 71 D HN -0.514 7.759 8.370 0.053 0.129 0.480 72 A N -1.196 121.708 122.820 0.139 0.000 1.930 72 A HA -0.278 4.113 4.320 0.119 0.000 0.217 72 A C 1.693 179.354 177.584 0.128 0.000 1.175 72 A CA 3.137 55.269 52.037 0.160 0.000 0.627 72 A CB -0.371 18.806 19.000 0.295 0.000 0.815 72 A HN 0.100 8.241 8.150 0.169 0.110 0.443 73 T N -2.544 112.058 114.554 0.080 0.000 2.803 73 T HA -0.465 3.871 4.350 -0.023 0.000 0.269 73 T C 1.728 176.445 174.700 0.029 0.000 1.052 73 T CA 4.036 66.144 62.100 0.013 0.000 1.136 73 T CB -0.578 68.275 68.868 -0.026 0.000 0.864 73 T HN -0.299 7.979 8.240 0.082 0.012 0.467 74 K N 1.648 122.084 120.400 0.059 0.000 2.044 74 K HA -0.347 3.993 4.320 0.034 0.000 0.210 74 K C 2.117 178.773 176.600 0.093 0.000 1.049 74 K CA 2.535 58.861 56.287 0.064 0.000 0.927 74 K CB -0.591 31.953 32.500 0.073 0.000 0.713 74 K HN -0.571 7.598 8.250 0.065 0.120 0.443 75 Y N -1.265 119.042 120.300 0.012 0.000 2.220 75 Y HA -0.262 4.309 4.550 0.034 0.000 0.291 75 Y C 1.926 177.847 175.900 0.035 0.000 1.129 75 Y CA 3.085 61.197 58.100 0.019 0.000 1.161 75 Y CB 0.421 38.878 38.460 -0.005 0.000 0.997 75 Y HN -0.801 7.617 8.280 0.231 0.000 0.522 76 I N -1.154 119.455 120.570 0.065 0.000 2.094 76 I HA -0.605 3.561 4.170 -0.007 0.000 0.234 76 I C 1.770 177.860 176.117 -0.045 0.000 1.063 76 I CA 4.190 65.488 61.300 -0.004 0.000 1.328 76 I CB 0.061 38.046 38.000 -0.025 0.000 1.058 76 I HN -0.620 7.684 8.210 0.156 0.000 0.400 77 L N -5.498 115.694 121.223 -0.052 0.000 2.261 77 L HA -0.217 4.100 4.340 -0.039 0.000 0.216 77 L C 0.571 177.421 176.870 -0.034 0.000 1.114 77 L CA 2.536 57.349 54.840 -0.045 0.000 0.777 77 L CB -0.639 41.389 42.059 -0.051 0.000 0.910 77 L HN 0.165 8.260 8.230 -0.048 0.106 0.440 78 D N -4.087 116.286 120.400 -0.045 0.000 2.213 78 D HA -0.171 4.444 4.640 -0.043 0.000 0.205 78 D C 0.817 177.073 176.300 -0.073 0.000 0.961 78 D CA 1.974 55.943 54.000 -0.052 0.000 0.853 78 D CB 0.707 41.481 40.800 -0.043 0.000 0.967 78 D HN -0.726 7.562 8.370 -0.050 0.053 0.496 79 H N -1.507 117.440 119.070 -0.206 0.000 2.497 79 H HA 0.061 4.507 4.556 -0.182 0.000 0.282 79 H C 0.780 176.039 175.328 -0.115 0.000 1.003 79 H CA 1.786 57.703 56.048 -0.218 0.000 1.307 79 H CB 1.336 30.850 29.762 -0.414 0.000 1.437 79 H HN -0.425 7.708 8.280 -0.067 0.107 0.544 80 Q N -1.594 118.221 119.800 0.025 0.000 2.526 80 Q HA -0.015 4.368 4.340 0.072 0.000 0.207 80 Q C -1.466 174.529 176.000 -0.008 0.000 1.078 80 Q CA -0.148 55.678 55.803 0.039 0.000 1.041 80 Q CB 1.248 30.032 28.738 0.077 0.000 1.228 80 Q HN -0.638 7.643 8.270 0.018 0.000 0.603 81 A N 0.000 122.827 122.820 0.011 0.000 0.000 81 A HA 0.000 4.310 4.320 -0.017 0.000 0.000 81 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 81 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 81 A HN 0.000 8.172 8.150 0.037 0.000 0.000