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 1c7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLADA EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YNEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 2 R N 0.422 120.921 120.500 -0.001 0.000 2.355 2 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 2 R C -0.481 175.819 176.300 0.000 0.000 1.107 2 R CA 0.511 56.610 56.100 -0.001 0.000 1.021 2 R CB -0.177 30.123 30.300 -0.000 0.000 0.852 2 R HN 0.146 8.415 8.270 -0.001 0.000 0.475 3 K N -4.192 116.209 120.400 0.001 0.000 2.625 3 K HA 0.102 4.423 4.320 0.001 0.000 0.284 3 K C -2.138 174.463 176.600 0.002 0.000 0.984 3 K CA -0.947 55.341 56.287 0.002 0.000 0.865 3 K CB 1.397 33.898 32.500 0.003 0.000 1.468 3 K HN -0.738 7.429 8.250 0.001 0.083 0.407 4 K N 1.417 121.819 120.400 0.002 0.000 2.383 4 K HA 0.046 4.367 4.320 0.001 0.000 0.286 4 K C -0.348 176.254 176.600 0.004 0.000 1.051 4 K CA -0.191 56.097 56.287 0.002 0.000 0.974 4 K CB 0.203 32.704 32.500 0.002 0.000 0.968 4 K HN 0.121 8.372 8.250 0.002 0.000 0.475 5 I N 0.078 120.651 120.570 0.004 0.000 2.566 5 I HA 0.194 4.369 4.170 0.008 0.000 0.303 5 I C -0.912 175.210 176.117 0.007 0.000 0.983 5 I CA -0.964 60.340 61.300 0.007 0.000 1.235 5 I CB 1.498 39.504 38.000 0.008 0.000 1.386 5 I HN 0.096 8.308 8.210 0.003 0.000 0.494 6 Q N 3.469 123.274 119.800 0.009 0.000 2.274 6 Q HA 0.177 4.522 4.340 0.007 0.000 0.260 6 Q C -0.325 175.682 176.000 0.011 0.000 0.974 6 Q CA -1.167 54.641 55.803 0.009 0.000 0.876 6 Q CB 1.895 30.637 28.738 0.008 0.000 1.297 6 Q HN 0.098 8.374 8.270 0.010 0.000 0.446 7 I N 4.612 125.188 120.570 0.011 0.000 2.472 7 I HA 0.070 4.250 4.170 0.017 0.000 0.305 7 I C -0.034 176.091 176.117 0.014 0.000 1.196 7 I CA -0.233 61.075 61.300 0.014 0.000 1.613 7 I CB -2.824 35.183 38.000 0.012 0.000 1.501 7 I HN 0.425 8.641 8.210 0.009 0.000 0.754 8 T N 5.141 119.704 114.554 0.016 0.000 2.942 8 T HA 0.149 4.507 4.350 0.013 0.000 0.327 8 T C -1.742 172.968 174.700 0.017 0.000 1.360 8 T CA -1.248 60.861 62.100 0.014 0.000 1.055 8 T CB 1.694 70.568 68.868 0.010 0.000 1.261 8 T HN -0.101 8.125 8.240 0.019 0.025 0.485 9 R N 6.381 126.889 120.500 0.014 0.000 2.623 9 R HA 0.091 4.444 4.340 0.022 0.000 0.271 9 R C -0.278 176.030 176.300 0.014 0.000 1.043 9 R CA -0.243 55.866 56.100 0.014 0.000 1.083 9 R CB 0.815 31.118 30.300 0.005 0.000 0.974 9 R HN 0.125 8.402 8.270 0.010 0.000 0.436 10 I N 3.441 124.022 120.570 0.019 0.000 2.396 10 I HA -0.068 4.110 4.170 0.015 0.000 0.289 10 I C 0.239 176.362 176.117 0.011 0.000 1.056 10 I CA -0.373 60.937 61.300 0.017 0.000 1.365 10 I CB 0.088 38.102 38.000 0.023 0.000 1.407 10 I HN 0.246 8.471 8.210 0.024 0.000 0.509 11 M N 3.941 123.546 119.600 0.008 0.000 2.358 11 M HA -0.257 4.225 4.480 0.003 0.000 0.264 11 M C -0.421 175.883 176.300 0.006 0.000 1.064 11 M CA 2.003 57.306 55.300 0.005 0.000 1.093 11 M CB 0.012 32.615 32.600 0.004 0.000 1.401 11 M HN 0.261 8.556 8.290 0.008 0.000 0.440 12 D N 0.142 120.548 120.400 0.009 0.000 2.342 12 D HA 0.037 4.681 4.640 0.007 0.000 0.260 12 D C 0.149 176.456 176.300 0.011 0.000 1.278 12 D CA 0.013 54.019 54.000 0.010 0.000 0.910 12 D CB -1.008 39.799 40.800 0.011 0.000 1.079 12 D HN -0.256 8.073 8.370 0.010 0.047 0.496 13 E N 6.688 126.893 120.200 0.008 0.000 2.118 13 E HA -0.505 3.849 4.350 0.007 0.000 0.195 13 E C 1.476 178.085 176.600 0.015 0.000 0.992 13 E CA 4.052 60.456 56.400 0.008 0.000 0.804 13 E CB 0.354 30.057 29.700 0.004 0.000 0.741 13 E HN 0.027 8.391 8.360 0.006 0.000 0.458 14 R N -1.902 118.607 120.500 0.014 0.000 2.062 14 R HA -0.303 4.049 4.340 0.019 0.000 0.231 14 R C 1.626 177.940 176.300 0.024 0.000 1.136 14 R CA 4.080 60.191 56.100 0.018 0.000 0.948 14 R CB -0.556 29.752 30.300 0.014 0.000 0.845 14 R HN 0.282 8.551 8.270 0.011 0.008 0.430 15 N N -1.409 117.305 118.700 0.023 0.000 2.270 15 N HA -0.203 4.554 4.740 0.028 0.000 0.181 15 N C 1.775 177.309 175.510 0.040 0.000 1.016 15 N CA 2.190 55.257 53.050 0.028 0.000 0.870 15 N CB -0.699 37.801 38.487 0.021 0.000 0.979 15 N HN -0.216 8.175 8.380 0.018 0.000 0.431 16 R N -0.009 120.513 120.500 0.036 0.000 2.096 16 R HA -0.491 3.879 4.340 0.050 0.000 0.240 16 R C 1.998 178.343 176.300 0.075 0.000 1.139 16 R CA 4.011 60.138 56.100 0.045 0.000 0.952 16 R CB -0.068 30.246 30.300 0.024 0.000 0.854 16 R HN 0.669 8.834 8.270 0.027 0.121 0.436 17 Q N -2.025 117.815 119.800 0.068 0.000 2.230 17 Q HA -0.244 4.175 4.340 0.131 0.000 0.202 17 Q C 2.153 178.231 176.000 0.131 0.000 0.963 17 Q CA 3.033 58.898 55.803 0.105 0.000 0.866 17 Q CB -0.269 28.511 28.738 0.071 0.000 0.931 17 Q HN -0.547 7.750 8.270 0.047 0.001 0.452 18 V N 0.825 120.790 119.914 0.085 0.000 2.307 18 V HA -0.401 3.755 4.120 0.059 0.000 0.245 18 V C 1.979 178.115 176.094 0.069 0.000 1.045 18 V CA 4.119 66.457 62.300 0.064 0.000 1.024 18 V CB -0.520 31.326 31.823 0.039 0.000 0.651 18 V HN -0.622 7.464 8.190 0.066 0.144 0.449 19 T N 1.346 115.949 114.554 0.081 0.000 2.788 19 T HA -0.363 4.011 4.350 0.039 0.000 0.268 19 T C 1.779 176.537 174.700 0.097 0.000 1.044 19 T CA 4.409 66.552 62.100 0.072 0.000 1.139 19 T CB -0.205 68.708 68.868 0.075 0.000 0.867 19 T HN -0.143 8.144 8.240 0.080 0.000 0.454 20 F N 2.023 121.980 119.950 0.011 0.000 2.146 20 F HA -0.203 4.331 4.527 0.012 0.000 0.298 20 F C 1.021 176.833 175.800 0.019 0.000 1.096 20 F CA 3.618 61.627 58.000 0.015 0.000 1.275 20 F CB 0.099 39.111 39.000 0.019 0.000 1.008 20 F HN -0.636 7.821 8.300 0.276 0.009 0.480 21 T N 1.394 115.947 114.554 -0.002 0.000 2.788 21 T HA -0.460 3.794 4.350 -0.160 0.000 0.268 21 T C 1.825 176.448 174.700 -0.128 0.000 1.044 21 T CA 4.971 67.019 62.100 -0.086 0.000 1.139 21 T CB -0.455 68.428 68.868 0.026 0.000 0.867 21 T HN -0.322 8.013 8.240 0.159 0.000 0.454 22 K N 0.721 121.071 120.400 -0.084 0.000 2.057 22 K HA -0.260 4.042 4.320 -0.030 0.000 0.206 22 K C 2.430 178.966 176.600 -0.107 0.000 1.050 22 K CA 2.806 59.057 56.287 -0.060 0.000 0.935 22 K CB -0.383 32.098 32.500 -0.032 0.000 0.715 22 K HN -0.624 7.587 8.250 -0.045 0.013 0.439 23 R N -2.439 117.951 120.500 -0.183 0.000 2.093 23 R HA -0.131 4.117 4.340 -0.152 0.000 0.224 23 R C 2.313 178.408 176.300 -0.342 0.000 1.101 23 R CA 1.846 57.815 56.100 -0.218 0.000 0.979 23 R CB -0.156 30.036 30.300 -0.181 0.000 0.877 23 R HN -0.451 7.635 8.270 -0.182 0.075 0.441 24 K N 0.537 120.599 120.400 -0.564 0.000 1.987 24 K HA -0.319 3.634 4.320 -0.612 0.000 0.216 24 K C 1.948 178.346 176.600 -0.337 0.000 1.051 24 K CA 3.950 59.881 56.287 -0.593 0.000 0.942 24 K CB -0.157 31.908 32.500 -0.725 0.000 0.722 24 K HN 0.297 8.029 8.250 -0.674 0.114 0.444 25 F N -1.780 117.965 119.950 -0.342 0.000 2.259 25 F HA -0.189 4.116 4.527 -0.370 0.000 0.298 25 F C 1.824 177.465 175.800 -0.265 0.000 1.088 25 F CA 2.771 60.592 58.000 -0.299 0.000 1.358 25 F CB 0.151 39.023 39.000 -0.213 0.000 1.040 25 F HN -0.668 7.585 8.300 -0.079 0.000 0.505 26 G N -1.628 107.069 108.800 -0.170 0.000 2.448 26 G HA2 -0.328 3.531 3.960 -0.168 0.000 0.218 26 G HA3 -0.328 3.677 3.960 -0.116 -0.115 0.218 26 G C 0.657 175.396 174.900 -0.268 0.000 1.135 26 G CA 1.730 46.718 45.100 -0.188 0.000 0.784 26 G HN -0.312 7.832 8.290 -0.101 0.086 0.543 27 L N 1.983 123.030 121.223 -0.294 0.000 2.034 27 L HA -0.121 4.098 4.340 -0.202 0.000 0.203 27 L C 1.999 178.660 176.870 -0.349 0.000 1.074 27 L CA 2.846 57.530 54.840 -0.260 0.000 0.748 27 L CB 0.251 42.184 42.059 -0.210 0.000 0.905 27 L HN 0.328 8.137 8.230 -0.306 0.238 0.439 28 M N -3.128 116.187 119.600 -0.475 0.000 2.255 28 M HA -0.530 3.668 4.480 -0.471 0.000 0.259 28 M C 1.920 177.836 176.300 -0.640 0.000 1.071 28 M CA 3.568 58.505 55.300 -0.606 0.000 1.074 28 M CB -1.368 30.682 32.600 -0.916 0.000 1.384 28 M HN -0.462 7.541 8.290 -0.478 0.000 0.415 29 K N 0.107 120.122 120.400 -0.642 0.000 2.057 29 K HA -0.358 3.635 4.320 -0.544 0.000 0.207 29 K C 2.083 178.511 176.600 -0.287 0.000 1.049 29 K CA 3.372 59.361 56.287 -0.495 0.000 0.931 29 K CB -0.258 31.986 32.500 -0.427 0.000 0.714 29 K HN -0.435 7.287 8.250 -0.658 0.133 0.440 30 K N -1.217 119.028 120.400 -0.258 0.000 2.057 30 K HA -0.280 3.967 4.320 -0.122 0.000 0.206 30 K C 2.203 178.695 176.600 -0.179 0.000 1.050 30 K CA 2.683 58.870 56.287 -0.167 0.000 0.935 30 K CB -0.604 31.816 32.500 -0.134 0.000 0.715 30 K HN 0.275 8.215 8.250 -0.292 0.134 0.439 31 A N -0.645 122.019 122.820 -0.260 0.000 1.986 31 A HA -0.329 3.931 4.320 -0.101 0.000 0.220 31 A C 1.466 178.860 177.584 -0.317 0.000 1.171 31 A CA 2.907 54.792 52.037 -0.254 0.000 0.640 31 A CB -0.725 18.072 19.000 -0.339 0.000 0.811 31 A HN -0.468 7.503 8.150 -0.299 0.000 0.451 32 Y N -0.830 119.115 120.300 -0.592 0.000 2.269 32 Y HA -0.214 4.237 4.550 -0.164 0.000 0.294 32 Y C 1.686 177.509 175.900 -0.128 0.000 1.120 32 Y CA 2.935 60.825 58.100 -0.349 0.000 1.159 32 Y CB 0.762 38.998 38.460 -0.373 0.000 1.024 32 Y HN -0.668 7.252 8.280 -0.406 0.116 0.532 33 E N -0.332 119.859 120.200 -0.016 0.000 2.047 33 E HA -0.443 3.893 4.350 -0.022 0.000 0.191 33 E C 2.308 178.852 176.600 -0.094 0.000 0.987 33 E CA 3.209 59.587 56.400 -0.037 0.000 0.799 33 E CB -0.000 29.695 29.700 -0.008 0.000 0.752 33 E HN -0.216 8.069 8.360 -0.007 0.071 0.449 34 L N -1.363 119.811 121.223 -0.083 0.000 2.131 34 L HA -0.232 4.076 4.340 -0.053 0.000 0.210 34 L C 1.603 178.432 176.870 -0.068 0.000 1.092 34 L CA 2.783 57.586 54.840 -0.062 0.000 0.759 34 L CB -0.233 41.799 42.059 -0.046 0.000 0.903 34 L HN 0.547 8.606 8.230 -0.086 0.119 0.435 35 S N -1.488 114.160 115.700 -0.087 0.000 2.383 35 S HA -0.221 4.233 4.470 -0.028 0.000 0.227 35 S C 2.101 176.618 174.600 -0.139 0.000 1.026 35 S CA 2.905 61.062 58.200 -0.072 0.000 0.981 35 S CB -0.627 62.575 63.200 0.004 0.000 0.818 35 S HN -0.621 7.522 8.310 -0.104 0.105 0.472 36 V N 2.300 122.072 119.914 -0.236 0.000 2.548 36 V HA -0.294 3.713 4.120 -0.188 0.000 0.249 36 V C 1.477 177.508 176.094 -0.104 0.000 1.055 36 V CA 3.347 65.524 62.300 -0.205 0.000 1.065 36 V CB -0.010 31.652 31.823 -0.268 0.000 0.681 36 V HN -0.377 7.548 8.190 -0.302 0.084 0.462 37 L N -1.401 119.772 121.223 -0.083 0.000 2.156 37 L HA -0.180 4.136 4.340 -0.041 0.000 0.208 37 L C 0.697 177.544 176.870 -0.038 0.000 1.095 37 L CA 2.271 57.082 54.840 -0.049 0.000 0.770 37 L CB 0.232 42.267 42.059 -0.040 0.000 0.914 37 L HN -0.444 7.728 8.230 -0.097 0.000 0.439 38 A N -6.182 116.614 122.820 -0.039 0.000 2.600 38 A HA 0.155 4.462 4.320 -0.022 0.000 0.252 38 A C -1.114 176.455 177.584 -0.025 0.000 1.200 38 A CA -0.628 51.394 52.037 -0.026 0.000 0.981 38 A CB 1.917 20.906 19.000 -0.018 0.000 1.207 38 A HN -0.595 7.526 8.150 -0.049 0.000 0.577 39 D N -0.612 119.767 120.400 -0.036 0.000 2.704 39 D HA -0.437 4.271 4.640 -0.036 -0.090 0.232 39 D C -1.101 175.192 176.300 -0.011 0.000 1.183 39 D CA 0.837 54.820 54.000 -0.029 0.000 0.647 39 D CB -1.580 39.203 40.800 -0.029 0.000 1.013 39 D HN -0.022 8.216 8.370 -0.051 0.101 0.415 40 A N -0.199 122.619 122.820 -0.004 0.000 2.242 40 A HA 0.014 4.337 4.320 0.005 0.000 0.304 40 A C -1.499 176.095 177.584 0.017 0.000 1.100 40 A CA -0.675 51.366 52.037 0.007 0.000 0.860 40 A CB 2.388 21.392 19.000 0.007 0.000 1.168 40 A HN -0.169 7.976 8.150 -0.008 0.000 0.503 41 E N -1.190 119.024 120.200 0.022 0.000 2.152 41 E HA 0.079 4.445 4.350 0.026 0.000 0.285 41 E C -0.915 175.709 176.600 0.041 0.000 1.043 41 E CA -0.555 55.863 56.400 0.031 0.000 0.839 41 E CB -0.339 29.383 29.700 0.036 0.000 1.069 41 E HN 0.046 8.418 8.360 0.020 0.000 0.399 42 I N 2.733 123.335 120.570 0.053 0.000 2.865 42 I HA 0.205 4.408 4.170 0.055 0.000 0.302 42 I C -1.945 174.220 176.117 0.080 0.000 1.140 42 I CA -0.891 60.450 61.300 0.070 0.000 1.021 42 I CB 4.191 42.246 38.000 0.092 0.000 1.233 42 I HN -0.324 7.916 8.210 0.050 0.000 0.427 43 A N 3.511 126.377 122.820 0.077 0.000 2.457 43 A HA 0.425 4.794 4.320 0.082 0.000 0.283 43 A C -1.980 175.656 177.584 0.087 0.000 1.166 43 A CA -0.744 51.338 52.037 0.074 0.000 0.740 43 A CB 1.719 20.745 19.000 0.043 0.000 1.181 43 A HN 0.125 8.315 8.150 0.066 0.000 0.446 44 L N 5.195 126.495 121.223 0.128 0.000 2.325 44 L HA 0.541 4.935 4.340 0.089 0.000 0.281 44 L C -2.277 174.669 176.870 0.128 0.000 1.004 44 L CA -0.225 54.687 54.840 0.120 0.000 0.823 44 L CB 2.623 44.758 42.059 0.126 0.000 1.236 44 L HN -0.108 8.221 8.230 0.165 0.000 0.415 45 I N 5.603 126.240 120.570 0.112 0.000 2.498 45 I HA 0.705 5.090 4.170 0.034 -0.195 0.290 45 I C -0.775 175.396 176.117 0.091 0.000 1.032 45 I CA -1.350 59.996 61.300 0.078 0.000 1.073 45 I CB 2.411 40.500 38.000 0.147 0.000 1.251 45 I HN 0.143 8.422 8.210 0.114 0.000 0.426 46 I N 4.743 125.269 120.570 -0.073 0.000 2.647 46 I HA 0.291 4.640 4.170 0.298 0.000 0.295 46 I C -1.652 174.364 176.117 -0.168 0.000 1.078 46 I CA -0.864 60.482 61.300 0.076 0.000 1.048 46 I CB 3.812 41.884 38.000 0.121 0.000 1.239 46 I HN -0.125 7.984 8.210 -0.168 0.000 0.421 47 F N 3.217 123.255 119.950 0.146 0.000 2.532 47 F HA 0.333 4.932 4.527 0.120 0.000 0.365 47 F C -0.754 175.112 175.800 0.111 0.000 1.112 47 F CA -1.805 56.262 58.000 0.111 0.000 1.082 47 F CB 0.759 39.795 39.000 0.060 0.000 1.319 47 F HN 0.110 8.762 8.300 0.586 0.000 0.457 48 N N 4.125 122.989 118.700 0.272 0.000 2.530 48 N HA 0.070 4.918 4.740 0.180 0.000 0.273 48 N C 1.640 177.224 175.510 0.123 0.000 1.173 48 N CA -0.329 52.862 53.050 0.235 0.000 0.967 48 N CB 1.910 40.594 38.487 0.329 0.000 1.109 48 N HN -0.503 8.010 8.380 0.222 0.000 0.453 49 S N 5.184 120.898 115.700 0.024 0.000 2.493 49 S HA -0.136 4.349 4.470 0.025 0.000 0.243 49 S C 0.540 175.168 174.600 0.047 0.000 0.991 49 S CA 2.518 60.726 58.200 0.014 0.000 0.957 49 S CB -0.531 62.644 63.200 -0.042 0.000 0.756 49 S HN 0.388 8.655 8.310 -0.071 0.000 0.521 50 S N 1.668 117.415 115.700 0.077 0.000 2.671 50 S HA 0.024 4.528 4.470 0.056 0.000 0.220 50 S C -0.703 173.944 174.600 0.078 0.000 0.951 50 S CA 0.135 58.380 58.200 0.075 0.000 0.932 50 S CB 0.035 63.289 63.200 0.091 0.000 0.777 50 S HN -0.708 7.836 8.310 0.104 -0.172 0.508 51 N N 0.733 119.486 118.700 0.089 0.000 2.643 51 N HA -0.411 4.391 4.740 0.103 0.000 0.267 51 N C -1.821 173.740 175.510 0.085 0.000 1.158 51 N CA 1.542 54.645 53.050 0.087 0.000 0.684 51 N CB -1.345 37.180 38.487 0.064 0.000 0.879 51 N HN -0.027 8.205 8.380 0.095 0.205 0.553 52 K N 2.030 122.490 120.400 0.100 0.000 2.652 52 K HA 0.182 4.543 4.320 0.068 0.000 0.249 52 K C -2.391 174.240 176.600 0.052 0.000 0.986 52 K CA -0.525 55.815 56.287 0.088 0.000 0.867 52 K CB 2.319 34.895 32.500 0.125 0.000 1.201 52 K HN -0.433 7.890 8.250 0.122 0.000 0.450 53 L N 7.160 128.376 121.223 -0.011 0.000 2.275 53 L HA 0.632 4.997 4.340 -0.281 -0.193 0.288 53 L C -1.165 175.671 176.870 -0.057 0.000 1.046 53 L CA -0.450 54.303 54.840 -0.144 0.000 0.805 53 L CB 1.362 43.310 42.059 -0.184 0.000 1.193 53 L HN 0.226 8.456 8.230 0.000 0.000 0.426 54 F N 7.790 127.627 119.950 -0.188 0.000 2.539 54 F HA 0.336 4.833 4.527 -0.050 0.000 0.318 54 F C -2.444 173.302 175.800 -0.089 0.000 1.135 54 F CA -0.598 57.350 58.000 -0.087 0.000 0.915 54 F CB 3.789 42.766 39.000 -0.038 0.000 1.176 54 F HN -0.183 8.063 8.300 -0.089 0.000 0.440 55 Q N 8.454 128.257 119.800 0.006 0.000 2.310 55 Q HA 0.383 5.001 4.340 0.155 -0.184 0.270 55 Q C -2.210 173.917 176.000 0.211 0.000 1.025 55 Q CA -1.357 54.505 55.803 0.099 0.000 0.772 55 Q CB 3.095 31.807 28.738 -0.043 0.000 1.253 55 Q HN 0.202 8.215 8.270 -0.429 0.000 0.450 56 Y N 7.468 127.881 120.300 0.188 0.000 2.425 56 Y HA 0.187 4.834 4.550 0.163 0.000 0.344 56 Y C -2.767 173.189 175.900 0.093 0.000 0.969 56 Y CA -0.834 57.374 58.100 0.180 0.000 1.052 56 Y CB 3.504 42.106 38.460 0.236 0.000 1.215 56 Y HN 0.157 8.646 8.280 0.347 0.000 0.451 57 A N 6.822 129.330 122.820 -0.521 0.000 2.485 57 A HA 0.486 4.923 4.320 -0.031 -0.136 0.285 57 A C -0.906 176.466 177.584 -0.353 0.000 1.045 57 A CA -0.249 51.645 52.037 -0.239 0.000 0.792 57 A CB 2.094 21.033 19.000 -0.102 0.000 1.307 57 A HN 0.189 7.758 8.150 -0.969 0.000 0.406 58 S N 2.536 118.133 115.700 -0.170 0.000 2.489 58 S HA -0.079 4.280 4.470 -0.185 0.000 0.228 58 S C 0.950 175.510 174.600 -0.068 0.000 0.995 58 S CA 2.017 60.153 58.200 -0.107 0.000 0.934 58 S CB 0.348 63.560 63.200 0.020 0.000 0.771 58 S HN 0.645 8.940 8.310 -0.024 0.000 0.522 59 T N 2.972 117.498 114.554 -0.046 0.000 3.275 59 T HA 0.120 4.457 4.350 -0.022 0.000 0.265 59 T C -1.647 173.038 174.700 -0.026 0.000 0.978 59 T CA -0.954 61.132 62.100 -0.022 0.000 0.923 59 T CB -0.522 68.348 68.868 0.005 0.000 1.126 59 T HN -0.332 7.840 8.240 -0.042 0.042 0.538 60 D N 0.696 121.064 120.400 -0.053 0.000 4.597 60 D HA -0.319 4.282 4.640 -0.066 0.000 0.234 60 D C 0.150 176.438 176.300 -0.021 0.000 1.052 60 D CA 1.031 55.004 54.000 -0.045 0.000 1.265 60 D CB 0.365 41.148 40.800 -0.028 0.000 0.738 60 D HN -0.530 7.720 8.370 -0.083 0.070 0.372 61 M N 5.678 125.263 119.600 -0.026 0.000 2.539 61 M HA -0.368 4.120 4.480 0.014 0.000 0.261 61 M C 0.601 176.909 176.300 0.013 0.000 1.069 61 M CA 2.201 57.501 55.300 0.001 0.000 1.081 61 M CB -0.059 32.539 32.600 -0.004 0.000 1.412 61 M HN 0.359 8.621 8.290 -0.048 0.000 0.482 62 D N -0.571 119.832 120.400 0.004 0.000 2.172 62 D HA -0.399 4.249 4.640 0.013 0.000 0.196 62 D C 1.618 177.935 176.300 0.028 0.000 0.999 62 D CA 3.505 57.512 54.000 0.012 0.000 0.856 62 D CB -0.034 40.768 40.800 0.003 0.000 0.934 62 D HN -0.273 8.331 8.370 -0.009 -0.240 0.453 63 K N -1.990 118.429 120.400 0.032 0.000 2.044 63 K HA -0.197 4.149 4.320 0.044 0.000 0.204 63 K C 2.032 178.682 176.600 0.082 0.000 1.049 63 K CA 2.941 59.258 56.287 0.050 0.000 0.945 63 K CB -0.252 32.277 32.500 0.048 0.000 0.724 63 K HN -0.658 7.592 8.250 0.024 0.014 0.440 64 V N 1.291 121.256 119.914 0.085 0.000 2.363 64 V HA -0.503 3.720 4.120 0.170 0.000 0.254 64 V C 2.589 178.772 176.094 0.148 0.000 1.074 64 V CA 3.905 66.279 62.300 0.123 0.000 1.069 64 V CB -0.439 31.427 31.823 0.072 0.000 0.659 64 V HN -0.390 7.775 8.190 0.062 0.062 0.455 65 L N -2.611 118.672 121.223 0.099 0.000 1.976 65 L HA -0.369 4.040 4.340 0.115 0.000 0.209 65 L C 2.507 179.453 176.870 0.126 0.000 1.071 65 L CA 2.975 57.877 54.840 0.105 0.000 0.746 65 L CB -0.750 41.348 42.059 0.064 0.000 0.890 65 L HN -0.646 7.615 8.230 0.071 0.012 0.432 66 L N -1.976 119.301 121.223 0.091 0.000 2.068 66 L HA -0.268 4.111 4.340 0.065 0.000 0.204 66 L C 1.816 178.732 176.870 0.078 0.000 1.076 66 L CA 2.733 57.615 54.840 0.069 0.000 0.753 66 L CB -0.202 41.880 42.059 0.038 0.000 0.910 66 L HN -0.751 7.523 8.230 0.074 0.000 0.439 67 K N -0.961 119.499 120.400 0.100 0.000 1.991 67 K HA -0.381 3.956 4.320 0.029 0.000 0.212 67 K C 2.453 179.171 176.600 0.197 0.000 1.049 67 K CA 3.167 59.521 56.287 0.112 0.000 0.932 67 K CB -0.505 32.086 32.500 0.153 0.000 0.717 67 K HN 0.631 8.817 8.250 0.099 0.123 0.441 68 Y N -0.664 119.732 120.300 0.159 0.000 2.193 68 Y HA -0.327 4.423 4.550 0.335 0.000 0.285 68 Y C 1.502 177.494 175.900 0.153 0.000 1.166 68 Y CA 3.307 61.527 58.100 0.201 0.000 1.181 68 Y CB -0.027 38.504 38.460 0.120 0.000 0.976 68 Y HN -0.383 7.993 8.280 0.346 0.112 0.520 69 T N -1.004 113.658 114.554 0.179 0.000 2.929 69 T HA -0.400 3.997 4.350 0.078 0.000 0.271 69 T C 1.544 176.212 174.700 -0.054 0.000 1.085 69 T CA 4.340 66.481 62.100 0.067 0.000 1.125 69 T CB -0.494 68.431 68.868 0.096 0.000 0.874 69 T HN -0.548 7.748 8.240 0.249 0.093 0.494 70 E N 0.846 120.993 120.200 -0.087 0.000 2.107 70 E HA -0.160 4.108 4.350 -0.137 0.000 0.191 70 E C 2.808 179.249 176.600 -0.266 0.000 0.982 70 E CA 2.481 58.767 56.400 -0.190 0.000 0.809 70 E CB -0.042 29.495 29.700 -0.271 0.000 0.756 70 E HN -0.111 8.055 8.360 -0.036 0.173 0.459 71 Y N -2.413 117.770 120.300 -0.196 0.000 2.373 71 Y HA -0.194 4.271 4.550 -0.141 0.000 0.293 71 Y C 1.175 176.917 175.900 -0.263 0.000 1.129 71 Y CA 3.017 60.982 58.100 -0.224 0.000 1.226 71 Y CB 0.014 38.305 38.460 -0.281 0.000 1.000 71 Y HN -0.706 7.410 8.280 -0.134 0.083 0.549 72 N N -2.939 115.640 118.700 -0.202 0.000 2.494 72 N HA -0.105 4.550 4.740 -0.142 0.000 0.182 72 N C -0.469 174.998 175.510 -0.071 0.000 1.076 72 N CA 0.552 53.505 53.050 -0.162 0.000 0.908 72 N CB 0.784 39.173 38.487 -0.164 0.000 0.967 72 N HN -0.561 7.534 8.380 -0.258 0.129 0.449 73 E N 0.121 120.275 120.200 -0.076 0.000 2.301 73 E HA 0.209 4.538 4.350 -0.036 0.000 0.275 73 E C -2.083 174.490 176.600 -0.044 0.000 1.030 73 E CA -2.727 53.641 56.400 -0.053 0.000 0.852 73 E CB 1.182 30.843 29.700 -0.066 0.000 1.060 73 E HN -0.667 7.434 8.360 -0.104 0.196 0.401 74 P HA 0.000 4.410 4.420 -0.016 0.000 0.000 74 P CA 0.000 63.087 63.100 -0.021 0.000 0.000 74 P CB 0.000 31.692 31.700 -0.014 0.000 0.000