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 1pfm_1_D DATA FIRST_RESID 3 DATA SEQUENCE MSAKELRcQc VKTTSQVRPR HITSLEVIKA GPHcPTAQLI ATLKNGRKIc DATA SEQUENCE LDLQAPLYKK IIKKLLES 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 3 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 3 M C 0.000 176.293 176.300 -0.012 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 3 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 4 S N 0.215 115.908 115.700 -0.012 0.000 2.837 4 S HA 0.257 4.716 4.470 -0.018 0.000 0.314 4 S C -1.694 172.899 174.600 -0.013 0.000 1.098 4 S CA -0.977 57.214 58.200 -0.016 0.000 0.903 4 S CB 1.078 64.267 63.200 -0.018 0.000 1.310 4 S HN -0.011 8.293 8.310 -0.010 0.000 0.581 5 A N 0.172 122.984 122.820 -0.014 0.000 3.184 5 A HA 0.369 4.685 4.320 -0.006 0.000 0.206 5 A C -1.864 175.716 177.584 -0.006 0.000 1.262 5 A CA -0.145 51.887 52.037 -0.008 0.000 0.891 5 A CB 1.457 20.453 19.000 -0.008 0.000 1.526 5 A HN 0.047 8.185 8.150 -0.019 0.000 0.508 6 K N -1.666 118.734 120.400 -0.000 0.000 2.675 6 K HA 0.041 4.362 4.320 0.001 0.000 0.280 6 K C -1.895 174.710 176.600 0.009 0.000 0.993 6 K CA 0.563 56.852 56.287 0.003 0.000 0.863 6 K CB 1.434 33.935 32.500 0.001 0.000 1.438 6 K HN -0.098 8.153 8.250 0.002 0.000 0.389 7 E N 1.680 121.887 120.200 0.012 0.000 5.642 7 E HA -0.251 4.108 4.350 0.016 0.000 0.186 7 E C -0.988 175.627 176.600 0.025 0.000 1.588 7 E CA 0.893 57.302 56.400 0.016 0.000 1.263 7 E CB -0.220 29.486 29.700 0.010 0.000 1.005 7 E HN 0.378 8.744 8.360 0.010 0.000 0.322 8 L N 2.752 123.997 121.223 0.037 0.000 1.711 8 L HA 0.076 4.441 4.340 0.042 0.000 0.094 8 L C -1.475 175.430 176.870 0.059 0.000 1.533 8 L CA 0.751 55.626 54.840 0.057 0.000 1.057 8 L CB 1.799 43.913 42.059 0.091 0.000 2.093 8 L HN 0.108 8.359 8.230 0.035 0.000 0.445 9 R N -0.949 119.607 120.500 0.093 0.000 2.754 9 R HA 0.063 4.414 4.340 0.018 0.000 0.186 9 R C -2.088 174.270 176.300 0.096 0.000 1.398 9 R CA 0.317 56.447 56.100 0.050 0.000 1.213 9 R CB 0.400 30.671 30.300 -0.049 0.000 1.505 9 R HN -0.501 7.844 8.270 0.124 0.000 0.720 10 c N 1.449 120.095 118.600 0.076 0.000 2.576 10 c HA 0.109 4.747 4.570 0.113 0.000 0.401 10 c C 0.810 174.926 174.090 0.043 0.000 1.314 10 c CA 0.379 56.751 56.329 0.071 0.000 1.855 10 c CB 0.312 42.846 42.510 0.039 0.000 2.537 10 c HN 0.251 8.513 8.230 0.054 0.000 0.578 11 Q N 1.664 121.492 119.800 0.047 0.000 2.308 11 Q HA -0.225 4.122 4.340 0.012 0.000 0.209 11 Q C -0.588 175.420 176.000 0.014 0.000 0.985 11 Q CA 1.519 57.335 55.803 0.022 0.000 0.881 11 Q CB 0.093 28.846 28.738 0.023 0.000 0.917 11 Q HN 0.488 8.801 8.270 0.072 0.000 0.443 12 c N -2.703 115.906 118.600 0.014 0.000 2.505 12 c HA 0.121 4.695 4.570 0.007 0.000 0.342 12 c C -1.632 172.463 174.090 0.007 0.000 1.121 12 c CA -1.143 55.191 56.329 0.008 0.000 1.306 12 c CB -0.233 42.280 42.510 0.005 0.000 1.897 12 c HN -0.076 8.120 8.230 0.019 0.045 0.446 13 V N 8.584 128.502 119.914 0.007 0.000 2.583 13 V HA 0.141 4.265 4.120 0.006 0.000 0.287 13 V C -0.369 175.728 176.094 0.004 0.000 1.051 13 V CA 0.362 62.665 62.300 0.006 0.000 1.010 13 V CB 1.128 32.955 31.823 0.006 0.000 0.988 13 V HN 0.121 8.315 8.190 0.007 0.000 0.478 14 K N 3.755 124.156 120.400 0.002 0.000 0.828 14 K HA -0.218 4.102 4.320 -0.000 0.000 0.748 14 K C -1.606 174.994 176.600 0.001 0.000 2.472 14 K CA 0.637 56.924 56.287 0.001 0.000 1.651 14 K CB 0.294 32.796 32.500 0.004 0.000 2.739 14 K HN 0.115 8.366 8.250 0.001 0.000 0.233 15 T N 0.489 115.044 114.554 0.002 0.000 2.817 15 T HA 0.101 4.451 4.350 0.000 0.000 0.293 15 T C 0.922 175.628 174.700 0.011 0.000 0.964 15 T CA 0.146 62.248 62.100 0.004 0.000 1.085 15 T CB 0.773 69.645 68.868 0.006 0.000 0.921 15 T HN 0.003 8.244 8.240 0.003 0.000 0.502 16 T N 7.595 122.157 114.554 0.013 0.000 3.591 16 T HA 0.136 4.495 4.350 0.015 0.000 0.232 16 T C 0.068 174.782 174.700 0.024 0.000 1.116 16 T CA -0.026 62.084 62.100 0.017 0.000 1.063 16 T CB -2.079 66.799 68.868 0.016 0.000 1.227 16 T HN 0.544 8.790 8.240 0.011 0.000 0.685 17 S N 1.551 117.267 115.700 0.025 0.000 2.603 17 S HA -0.224 4.269 4.470 0.038 0.000 0.229 17 S C 0.664 175.281 174.600 0.029 0.000 0.972 17 S CA 1.329 59.548 58.200 0.032 0.000 0.935 17 S CB 0.222 63.440 63.200 0.031 0.000 0.769 17 S HN -0.556 7.692 8.310 0.021 0.074 0.536 18 Q N -0.949 118.866 119.800 0.025 0.000 2.248 18 Q HA -0.217 4.135 4.340 0.020 0.000 0.208 18 Q C 0.309 176.327 176.000 0.030 0.000 0.984 18 Q CA 1.432 57.249 55.803 0.023 0.000 0.875 18 Q CB -0.202 28.549 28.738 0.021 0.000 0.910 18 Q HN 0.017 8.224 8.270 0.023 0.078 0.433 19 V N 1.282 121.219 119.914 0.039 0.000 2.644 19 V HA -0.006 4.148 4.120 0.057 0.000 0.295 19 V C -0.568 175.558 176.094 0.053 0.000 1.053 19 V CA -0.654 61.680 62.300 0.056 0.000 0.987 19 V CB 0.548 32.414 31.823 0.071 0.000 1.006 19 V HN -0.849 7.323 8.190 0.038 0.041 0.472 20 R N 4.534 125.065 120.500 0.051 0.000 2.540 20 R HA 0.295 4.653 4.340 0.030 0.000 0.287 20 R C -2.027 174.304 176.300 0.052 0.000 0.980 20 R CA -2.436 53.682 56.100 0.030 0.000 0.966 20 R CB 1.002 31.296 30.300 -0.009 0.000 1.106 20 R HN 0.030 8.334 8.270 0.057 0.000 0.480 21 P HA 0.207 4.683 4.420 0.094 0.000 0.282 21 P C -1.439 175.887 177.300 0.043 0.000 1.262 21 P CA -0.143 62.994 63.100 0.061 0.000 0.773 21 P CB 1.086 32.811 31.700 0.042 0.000 0.879 22 R N 2.809 123.363 120.500 0.089 0.000 4.596 22 R HA 0.067 4.425 4.340 0.029 0.000 0.031 22 R C -0.611 175.775 176.300 0.144 0.000 0.813 22 R CA 1.186 57.315 56.100 0.048 0.000 2.401 22 R CB 0.511 30.768 30.300 -0.073 0.000 1.057 22 R HN 0.418 8.782 8.270 0.157 0.000 0.477 23 H N -2.364 116.709 119.070 0.005 0.000 2.547 23 H HA 0.089 4.647 4.556 0.004 0.000 0.274 23 H C 0.397 175.729 175.328 0.007 0.000 1.024 23 H CA -1.021 55.030 56.048 0.005 0.000 1.155 23 H CB -0.152 29.613 29.762 0.005 0.000 1.344 23 H HN 0.050 8.408 8.280 0.131 0.000 0.598 24 I N 0.519 121.204 120.570 0.192 0.000 3.613 24 I HA -0.433 3.696 4.170 -0.069 0.000 0.261 24 I C -0.502 175.611 176.117 -0.007 0.000 1.336 24 I CA 1.634 62.951 61.300 0.028 0.000 1.258 24 I CB 0.578 38.619 38.000 0.068 0.000 1.378 24 I HN -0.540 7.740 8.210 0.283 0.100 0.658 25 T N 2.152 116.693 114.554 -0.021 0.000 3.250 25 T HA 0.206 4.553 4.350 -0.005 0.000 0.265 25 T C -0.395 174.304 174.700 -0.001 0.000 0.973 25 T CA -0.220 61.871 62.100 -0.015 0.000 1.040 25 T CB 1.898 70.747 68.868 -0.033 0.000 1.167 25 T HN 0.105 8.331 8.240 -0.023 0.000 0.471 26 S N 0.105 115.805 115.700 -0.000 0.000 2.578 26 S HA 0.173 4.652 4.470 0.015 0.000 0.272 26 S C -2.710 171.898 174.600 0.013 0.000 1.145 26 S CA 0.546 58.751 58.200 0.009 0.000 0.835 26 S CB 3.061 66.264 63.200 0.005 0.000 1.104 26 S HN -0.716 7.589 8.310 -0.008 0.000 0.458 27 L N -2.623 118.613 121.223 0.022 0.000 2.472 27 L HA 0.581 4.931 4.340 0.017 0.000 0.260 27 L C -1.654 175.230 176.870 0.024 0.000 0.963 27 L CA -1.061 53.794 54.840 0.025 0.000 0.829 27 L CB 3.869 45.952 42.059 0.040 0.000 1.348 27 L HN -0.109 8.136 8.230 0.025 0.000 0.408 28 E N 1.902 122.112 120.200 0.016 0.000 2.283 28 E HA 0.232 4.591 4.350 0.015 0.000 0.271 28 E C -1.360 175.244 176.600 0.007 0.000 1.031 28 E CA -1.590 54.817 56.400 0.012 0.000 0.868 28 E CB 1.447 31.152 29.700 0.008 0.000 1.094 28 E HN 0.007 8.290 8.360 0.013 0.085 0.401 29 V N 1.140 121.056 119.914 0.003 0.000 2.357 29 V HA 0.202 4.306 4.120 -0.028 0.000 0.281 29 V C -1.433 174.649 176.094 -0.020 0.000 1.015 29 V CA -1.375 60.917 62.300 -0.014 0.000 0.827 29 V CB -0.278 31.541 31.823 -0.006 0.000 1.018 29 V HN 0.127 8.321 8.190 0.007 0.000 0.432 30 I N 8.163 128.718 120.570 -0.026 0.000 2.412 30 I HA 0.200 4.360 4.170 -0.018 0.000 0.296 30 I C -1.032 175.061 176.117 -0.040 0.000 0.987 30 I CA -1.511 59.775 61.300 -0.023 0.000 1.180 30 I CB 2.187 40.181 38.000 -0.009 0.000 1.340 30 I HN 0.180 8.372 8.210 -0.030 0.000 0.455 31 K N 6.444 126.819 120.400 -0.041 0.000 2.273 31 K HA -0.024 4.260 4.320 -0.059 0.000 0.240 31 K C -1.000 175.565 176.600 -0.059 0.000 1.056 31 K CA -0.510 55.746 56.287 -0.052 0.000 0.910 31 K CB 1.286 33.759 32.500 -0.045 0.000 1.196 31 K HN 0.249 8.479 8.250 -0.034 0.000 0.509 32 A N -0.700 122.082 122.820 -0.062 0.000 2.457 32 A HA 0.090 4.588 4.320 -0.071 -0.221 0.298 32 A C 0.168 177.691 177.584 -0.100 0.000 1.288 32 A CA 0.193 52.187 52.037 -0.072 0.000 0.956 32 A CB -0.349 18.616 19.000 -0.059 0.000 1.135 32 A HN 0.283 8.399 8.150 -0.057 0.000 0.535 33 G N 3.848 112.556 108.800 -0.153 0.000 2.546 33 G HA2 0.243 4.107 3.960 -0.161 0.000 0.239 33 G HA3 0.243 4.004 3.960 -0.333 0.000 0.239 33 G C -1.596 173.149 174.900 -0.257 0.000 1.476 33 G CA -0.860 44.101 45.100 -0.231 0.000 1.064 33 G HN -0.375 7.826 8.290 -0.149 0.000 0.561 34 P HA -0.095 4.249 4.420 -0.127 0.000 0.213 34 P C -0.166 177.018 177.300 -0.194 0.000 1.176 34 P CA 2.023 64.992 63.100 -0.220 0.000 0.894 34 P CB 0.551 32.166 31.700 -0.143 0.000 0.771 35 H N -6.700 112.366 119.070 -0.007 0.000 2.543 35 H HA -0.110 4.442 4.556 -0.007 0.000 0.286 35 H C -1.313 174.009 175.328 -0.009 0.000 1.037 35 H CA -0.139 55.905 56.048 -0.007 0.000 1.250 35 H CB -0.772 28.986 29.762 -0.007 0.000 1.373 35 H HN -0.104 7.586 8.280 -0.985 0.000 0.580 36 c N 1.763 120.286 118.600 -0.128 0.000 2.814 36 c HA 0.616 5.189 4.570 0.005 0.000 0.269 36 c C -1.858 172.186 174.090 -0.077 0.000 1.090 36 c CA -3.278 53.023 56.329 -0.047 0.000 1.492 36 c CB 0.193 42.694 42.510 -0.014 0.000 1.825 36 c HN 0.227 8.158 8.230 -0.373 0.075 0.442 37 P HA 0.153 4.646 4.420 -0.062 -0.110 0.233 37 P C -0.830 176.446 177.300 -0.040 0.000 1.167 37 P CA 0.714 63.785 63.100 -0.048 0.000 0.770 37 P CB 0.329 32.010 31.700 -0.032 0.000 0.837 38 T N -0.494 114.040 114.554 -0.033 0.000 2.922 38 T HA -0.035 4.296 4.350 -0.031 0.000 0.285 38 T C -0.745 173.931 174.700 -0.041 0.000 1.005 38 T CA -1.682 60.400 62.100 -0.031 0.000 1.061 38 T CB 1.588 70.443 68.868 -0.021 0.000 1.007 38 T HN -0.715 7.452 8.240 -0.028 0.057 0.502 39 A N 4.649 127.439 122.820 -0.049 0.000 2.524 39 A HA -0.140 4.142 4.320 -0.062 0.000 0.250 39 A C -1.025 176.525 177.584 -0.057 0.000 1.078 39 A CA 1.139 53.138 52.037 -0.064 0.000 0.761 39 A CB 0.105 19.052 19.000 -0.089 0.000 1.012 39 A HN 0.303 8.425 8.150 -0.047 0.000 0.500 40 Q N 4.598 124.368 119.800 -0.050 0.000 2.462 40 Q HA 0.220 4.542 4.340 -0.029 0.000 0.247 40 Q C -2.273 173.704 176.000 -0.037 0.000 1.044 40 Q CA -0.979 54.805 55.803 -0.032 0.000 0.803 40 Q CB 1.516 30.248 28.738 -0.011 0.000 1.190 40 Q HN -0.031 8.208 8.270 -0.053 0.000 0.507 41 L N 6.394 127.589 121.223 -0.047 0.000 2.296 41 L HA 0.267 4.585 4.340 -0.037 0.000 0.286 41 L C -2.142 174.717 176.870 -0.018 0.000 1.023 41 L CA -0.649 54.165 54.840 -0.044 0.000 0.812 41 L CB 2.463 44.473 42.059 -0.081 0.000 1.223 41 L HN 0.211 8.411 8.230 -0.050 0.000 0.421 42 I N 4.339 124.906 120.570 -0.005 0.000 3.023 42 I HA 0.356 4.528 4.170 0.004 0.000 0.312 42 I C -1.434 174.689 176.117 0.010 0.000 1.056 42 I CA -2.918 58.384 61.300 0.003 0.000 1.033 42 I CB 3.794 41.797 38.000 0.004 0.000 1.233 42 I HN -0.198 8.009 8.210 -0.006 0.000 0.462 43 A N 2.161 124.988 122.820 0.011 0.000 2.507 43 A HA 0.801 5.131 4.320 0.017 0.000 0.284 43 A C -2.275 175.312 177.584 0.004 0.000 1.281 43 A CA -1.071 50.975 52.037 0.015 0.000 0.744 43 A CB 2.756 21.771 19.000 0.025 0.000 1.332 43 A HN 0.156 8.312 8.150 0.009 0.000 0.454 44 T N -2.763 111.790 114.554 -0.001 0.000 3.041 44 T HA 0.484 5.014 4.350 -0.019 -0.191 0.321 44 T C -1.560 173.116 174.700 -0.040 0.000 1.184 44 T CA -1.304 60.785 62.100 -0.018 0.000 1.050 44 T CB 2.752 71.611 68.868 -0.016 0.000 1.159 44 T HN -0.094 8.149 8.240 0.005 0.000 0.469 45 L N 2.154 123.333 121.223 -0.072 0.000 2.544 45 L HA 0.300 4.552 4.340 -0.146 0.000 0.256 45 L C -0.288 176.478 176.870 -0.174 0.000 1.097 45 L CA -1.485 53.262 54.840 -0.156 0.000 0.812 45 L CB 2.750 44.687 42.059 -0.203 0.000 1.440 45 L HN -0.303 7.890 8.230 -0.061 0.000 0.496 46 K N -2.657 117.568 120.400 -0.292 0.000 2.155 46 K HA -0.210 4.044 4.320 -0.110 0.000 0.203 46 K C -0.225 176.298 176.600 -0.128 0.000 1.052 46 K CA 2.091 58.270 56.287 -0.179 0.000 0.948 46 K CB -0.225 32.167 32.500 -0.179 0.000 0.728 46 K HN 0.226 8.157 8.250 -0.531 0.000 0.448 47 N N 0.711 119.318 118.700 -0.155 0.000 2.555 47 N HA -0.026 4.679 4.740 -0.058 0.000 0.244 47 N C -0.242 175.226 175.510 -0.070 0.000 1.114 47 N CA -0.595 52.405 53.050 -0.084 0.000 0.963 47 N CB -1.555 36.892 38.487 -0.067 0.000 1.276 47 N HN -0.283 7.938 8.380 -0.245 0.012 0.510 48 G N 1.034 109.803 108.800 -0.052 0.000 2.498 48 G HA2 -0.308 3.626 3.960 -0.042 0.000 0.295 48 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.295 48 G C -1.247 173.633 174.900 -0.033 0.000 0.657 48 G CA 1.053 46.130 45.100 -0.039 0.000 1.702 48 G HN -0.110 8.151 8.290 -0.048 0.000 0.369 49 R N 0.617 121.094 120.500 -0.039 0.000 3.080 49 R HA 0.507 4.835 4.340 -0.020 0.000 0.248 49 R C -1.998 174.287 176.300 -0.024 0.000 1.324 49 R CA -1.656 54.427 56.100 -0.027 0.000 1.036 49 R CB 2.475 32.758 30.300 -0.028 0.000 1.360 49 R HN -0.783 7.452 8.270 -0.052 0.004 0.479 50 K N -0.346 120.045 120.400 -0.015 0.000 2.572 50 K HA 0.238 4.614 4.320 -0.011 -0.063 0.263 50 K C -2.275 174.324 176.600 -0.001 0.000 0.932 50 K CA -0.664 55.618 56.287 -0.009 0.000 0.838 50 K CB 1.737 34.233 32.500 -0.006 0.000 1.366 50 K HN 0.030 8.273 8.250 -0.011 0.000 0.425 51 I N -2.822 117.751 120.570 0.005 0.000 4.565 51 I HA 0.328 4.504 4.170 0.009 0.000 0.195 51 I C -1.995 174.129 176.117 0.012 0.000 0.882 51 I CA -2.475 58.831 61.300 0.011 0.000 1.698 51 I CB 1.305 39.316 38.000 0.019 0.000 1.208 51 I HN -0.003 8.210 8.210 0.004 0.000 0.380 52 c N -2.250 116.359 118.600 0.016 0.000 3.289 52 c HA 0.235 4.812 4.570 0.013 0.000 0.354 52 c C -2.536 171.563 174.090 0.016 0.000 1.201 52 c CA -0.360 55.977 56.329 0.012 0.000 1.199 52 c CB 2.088 44.601 42.510 0.005 0.000 1.511 52 c HN 0.017 8.259 8.230 0.020 0.000 0.506 53 L N 0.002 121.232 121.223 0.013 0.000 2.170 53 L HA 0.362 4.717 4.340 0.024 0.000 0.247 53 L C -2.162 174.699 176.870 -0.015 0.000 1.078 53 L CA -1.267 53.585 54.840 0.020 0.000 0.936 53 L CB 3.792 45.886 42.059 0.057 0.000 1.528 53 L HN -0.298 7.935 8.230 0.006 0.000 0.455 54 D N -3.270 117.122 120.400 -0.013 0.000 2.487 54 D HA 0.112 4.698 4.640 -0.090 0.000 0.262 54 D C -0.650 175.501 176.300 -0.248 0.000 1.130 54 D CA -1.175 52.777 54.000 -0.079 0.000 1.038 54 D CB 0.599 41.383 40.800 -0.026 0.000 1.142 54 D HN -0.001 8.388 8.370 0.032 0.000 0.575 55 L N -8.111 112.888 121.223 -0.374 0.000 3.439 55 L HA 0.307 3.432 4.340 -2.025 0.000 0.313 55 L C -0.630 175.973 176.870 -0.446 0.000 1.292 55 L CA 0.026 54.302 54.840 -0.940 0.000 1.020 55 L CB 0.274 41.882 42.059 -0.752 0.000 1.424 55 L HN -0.449 7.645 8.230 -0.227 0.000 0.612 56 Q N -1.125 118.603 119.800 -0.119 0.000 2.135 56 Q HA 0.106 4.472 4.340 0.043 0.000 0.231 56 Q C -1.305 174.759 176.000 0.106 0.000 0.817 56 Q CA -0.304 55.511 55.803 0.020 0.000 1.073 56 Q CB 0.996 29.727 28.738 -0.011 0.000 1.176 56 Q HN 0.065 8.277 8.270 -0.096 0.000 0.478 57 A N -0.721 122.223 122.820 0.206 0.000 2.552 57 A HA 0.562 4.951 4.320 0.114 0.000 0.288 57 A C -2.507 175.196 177.584 0.198 0.000 1.193 57 A CA -1.799 50.338 52.037 0.166 0.000 0.713 57 A CB 0.655 19.723 19.000 0.113 0.000 1.305 57 A HN -0.644 7.624 8.150 0.301 0.062 0.424 58 P HA 0.124 4.511 4.420 -0.056 0.000 0.245 58 P C 0.118 177.415 177.300 -0.005 0.000 1.212 58 P CA 0.794 63.895 63.100 0.001 0.000 0.774 58 P CB 0.354 32.052 31.700 -0.004 0.000 0.999 59 L N -0.104 121.165 121.223 0.076 0.000 2.007 59 L HA -0.190 4.171 4.340 0.035 0.000 0.205 59 L C 1.516 178.435 176.870 0.081 0.000 1.073 59 L CA 2.637 57.521 54.840 0.075 0.000 0.744 59 L CB -0.302 41.818 42.059 0.101 0.000 0.898 59 L HN -0.445 7.776 8.230 0.126 0.085 0.435 60 Y N -2.994 117.310 120.300 0.007 0.000 2.509 60 Y HA -0.274 4.282 4.550 0.010 0.000 0.293 60 Y C 1.032 176.937 175.900 0.007 0.000 1.133 60 Y CA 1.536 59.641 58.100 0.008 0.000 1.283 60 Y CB -1.159 37.306 38.460 0.007 0.000 1.001 60 Y HN -0.425 8.128 8.280 0.455 0.000 0.555 61 K N -0.819 119.107 120.400 -0.789 0.000 2.283 61 K HA -0.300 3.471 4.320 -0.914 0.000 0.202 61 K C 2.259 178.679 176.600 -0.299 0.000 1.048 61 K CA 2.780 58.655 56.287 -0.687 0.000 0.948 61 K CB -0.528 31.694 32.500 -0.463 0.000 0.742 61 K HN -0.110 7.714 8.250 -0.480 0.137 0.458 62 K N -1.705 118.589 120.400 -0.178 0.000 2.296 62 K HA -0.182 4.086 4.320 -0.087 0.000 0.200 62 K C 2.113 178.675 176.600 -0.063 0.000 1.048 62 K CA 2.759 58.993 56.287 -0.089 0.000 0.966 62 K CB -0.081 32.392 32.500 -0.045 0.000 0.754 62 K HN -0.536 7.461 8.250 -0.161 0.157 0.466 63 I N 0.786 121.321 120.570 -0.059 0.000 2.141 63 I HA -0.452 3.723 4.170 0.008 0.000 0.236 63 I C 1.606 177.708 176.117 -0.025 0.000 1.071 63 I CA 3.544 64.840 61.300 -0.007 0.000 1.345 63 I CB 0.164 38.196 38.000 0.052 0.000 1.066 63 I HN -0.856 7.135 8.210 -0.086 0.168 0.406 64 I N -1.181 119.354 120.570 -0.058 0.000 2.264 64 I HA -0.630 3.538 4.170 -0.003 0.000 0.248 64 I C 2.002 178.086 176.117 -0.056 0.000 1.111 64 I CA 4.445 65.718 61.300 -0.046 0.000 1.382 64 I CB -0.477 37.476 38.000 -0.078 0.000 1.060 64 I HN -0.190 7.958 8.210 -0.104 0.000 0.418 65 K N -1.454 118.894 120.400 -0.086 0.000 2.097 65 K HA -0.300 3.987 4.320 -0.055 0.000 0.205 65 K C 2.477 179.055 176.600 -0.036 0.000 1.050 65 K CA 3.030 59.279 56.287 -0.063 0.000 0.938 65 K CB -0.569 31.886 32.500 -0.076 0.000 0.718 65 K HN -0.292 7.873 8.250 -0.127 0.008 0.442 66 K N -2.029 118.353 120.400 -0.030 0.000 2.283 66 K HA -0.184 4.315 4.320 -0.012 -0.186 0.202 66 K C 1.934 178.531 176.600 -0.005 0.000 1.048 66 K CA 2.366 58.646 56.287 -0.012 0.000 0.948 66 K CB -0.122 32.376 32.500 -0.003 0.000 0.742 66 K HN -0.478 7.533 8.250 -0.039 0.215 0.458 67 L N -2.873 118.346 121.223 -0.006 0.000 2.307 67 L HA -0.103 4.240 4.340 0.006 0.000 0.211 67 L C 1.832 178.701 176.870 -0.002 0.000 1.099 67 L CA 1.553 56.394 54.840 0.002 0.000 0.816 67 L CB 0.155 42.219 42.059 0.007 0.000 0.952 67 L HN -0.715 7.327 8.230 -0.013 0.181 0.455 68 L N -2.253 118.965 121.223 -0.009 0.000 2.131 68 L HA -0.261 4.076 4.340 -0.005 0.000 0.206 68 L C 1.141 178.006 176.870 -0.007 0.000 1.087 68 L CA 2.205 57.040 54.840 -0.009 0.000 0.767 68 L CB 0.225 42.275 42.059 -0.015 0.000 0.917 68 L HN -0.315 7.795 8.230 -0.015 0.112 0.441 69 E N -2.420 117.774 120.200 -0.009 0.000 2.169 69 E HA -0.315 4.030 4.350 -0.008 0.000 0.202 69 E C 0.145 176.743 176.600 -0.003 0.000 1.016 69 E CA 2.105 58.501 56.400 -0.007 0.000 0.817 69 E CB 0.113 29.809 29.700 -0.006 0.000 0.736 69 E HN -0.535 7.804 8.360 -0.011 0.015 0.462 70 S N 0.000 115.699 115.700 -0.001 0.000 0.000 70 S HA 0.000 4.470 4.470 0.000 0.000 0.000 70 S CA 0.000 58.201 58.200 0.001 0.000 0.000 70 S CB 0.000 63.202 63.200 0.003 0.000 0.000 70 S HN 0.000 8.291 8.310 -0.001 0.019 0.000