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 2k3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAMKDVVDKC STKGCAIDIG TVIDNDNCTS KFSRFFATRE EAESFMTKLK DATA SEQUENCE ELAAAASSAD EGASVAYKIK DLEGQVELDA AFTFSCQAEM IIFELSLRSL DATA SEQUENCE ALEHHHHHH 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 0.936 123.756 122.820 0.000 0.000 2.342 2 A HA 0.418 4.739 4.320 0.000 0.000 0.323 2 A C -0.896 176.688 177.584 0.000 0.000 1.125 2 A CA -0.084 51.953 52.037 0.000 0.000 0.785 2 A CB 1.075 20.076 19.000 0.000 0.000 1.221 2 A HN -0.151 7.999 8.150 0.000 0.000 0.463 3 M N 0.237 119.837 119.600 0.000 0.000 2.180 3 M HA 0.072 4.552 4.480 0.000 0.000 0.289 3 M C -0.040 176.261 176.300 0.000 0.000 1.089 3 M CA 0.664 55.965 55.300 0.000 0.000 1.120 3 M CB 1.197 33.797 32.600 0.000 0.000 1.864 3 M HN 0.181 8.472 8.290 0.000 0.000 0.636 4 K N 1.659 122.060 120.400 0.000 0.000 2.268 4 K HA 0.079 4.400 4.320 0.000 0.000 0.276 4 K C -0.785 175.815 176.600 0.000 0.000 1.080 4 K CA -0.120 56.167 56.287 0.000 0.000 0.910 4 K CB 0.006 32.506 32.500 0.000 0.000 1.163 4 K HN -0.360 7.890 8.250 0.000 0.000 0.465 5 D N 4.997 125.397 120.400 0.000 0.000 2.364 5 D HA 0.138 4.778 4.640 0.000 0.000 0.251 5 D C -1.520 174.780 176.300 0.000 0.000 1.282 5 D CA 0.687 54.687 54.000 0.000 0.000 0.927 5 D CB 0.570 41.370 40.800 0.000 0.000 1.267 5 D HN 0.301 8.671 8.370 0.000 0.000 0.531 6 V N 3.376 123.290 119.914 0.000 0.000 2.737 6 V HA 0.311 4.431 4.120 0.000 0.000 0.298 6 V C -2.254 173.840 176.094 0.000 0.000 1.163 6 V CA 0.427 62.727 62.300 0.000 0.000 0.925 6 V CB 1.229 33.052 31.823 0.000 0.000 1.037 6 V HN -0.039 8.152 8.190 0.000 0.000 0.433 7 V N 7.690 127.604 119.914 0.000 0.000 2.969 7 V HA 0.264 4.384 4.120 0.000 0.000 0.304 7 V C -1.801 174.293 176.094 0.000 0.000 1.192 7 V CA -0.903 61.397 62.300 0.000 0.000 0.962 7 V CB 1.536 33.359 31.823 0.000 0.000 1.045 7 V HN 0.194 8.384 8.190 0.000 0.000 0.428 8 D N 6.274 126.674 120.400 0.000 0.000 2.319 8 D HA 0.214 4.854 4.640 0.000 0.000 0.237 8 D C -1.456 174.844 176.300 0.000 0.000 1.353 8 D CA 0.023 54.023 54.000 0.000 0.000 0.992 8 D CB 0.137 40.937 40.800 0.000 0.000 1.368 8 D HN 0.075 8.445 8.370 0.000 0.000 0.564 9 K N 3.237 123.637 120.400 -0.000 0.000 2.767 9 K HA 0.130 4.450 4.320 -0.000 0.000 0.286 9 K C -1.498 175.102 176.600 -0.000 0.000 1.177 9 K CA 0.770 57.057 56.287 -0.000 0.000 1.078 9 K CB 0.166 32.666 32.500 0.000 0.000 1.358 9 K HN -0.090 8.160 8.250 -0.000 0.000 0.531 10 C N 3.675 122.975 119.300 -0.000 0.000 2.976 10 C HA 0.319 4.779 4.460 -0.001 0.000 0.274 10 C C -0.386 174.604 174.990 -0.001 0.000 1.487 10 C CA -1.219 57.798 59.018 -0.001 0.000 1.789 10 C CB -0.146 27.594 27.740 -0.001 0.000 2.771 10 C HN 0.328 8.557 8.230 -0.000 0.000 0.551 11 S N 3.899 119.599 115.700 -0.001 0.000 3.530 11 S HA 0.111 4.581 4.470 -0.001 0.000 0.279 11 S C -0.838 173.761 174.600 -0.001 0.000 1.280 11 S CA 1.166 59.365 58.200 -0.001 0.000 0.946 11 S CB -1.034 62.166 63.200 -0.001 0.000 1.501 11 S HN -0.142 8.099 8.310 -0.001 0.068 0.498 12 T N 2.976 117.529 114.554 -0.002 0.000 3.032 12 T HA 0.167 4.516 4.350 -0.002 0.000 0.312 12 T C -0.786 173.912 174.700 -0.002 0.000 1.078 12 T CA 0.064 62.163 62.100 -0.002 0.000 1.028 12 T CB 1.213 70.079 68.868 -0.002 0.000 1.091 12 T HN -0.377 7.825 8.240 -0.002 0.037 0.457 13 K N 6.873 127.271 120.400 -0.003 0.000 2.365 13 K HA 0.135 4.453 4.320 -0.003 0.000 0.195 13 K C 0.922 177.519 176.600 -0.004 0.000 1.079 13 K CA -0.083 56.202 56.287 -0.003 0.000 0.979 13 K CB 0.656 33.154 32.500 -0.003 0.000 0.929 13 K HN 0.309 8.558 8.250 -0.003 0.000 0.523 14 G N 1.432 110.229 108.800 -0.005 0.000 2.341 14 G HA2 -0.175 3.782 3.960 -0.007 0.000 0.278 14 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.278 14 G C 0.459 175.355 174.900 -0.006 0.000 1.111 14 G CA -0.011 45.085 45.100 -0.006 0.000 0.982 14 G HN 0.162 8.450 8.290 -0.004 0.000 0.502 15 C N -0.654 118.642 119.300 -0.006 0.000 2.446 15 C HA -0.135 4.322 4.460 -0.005 0.000 0.279 15 C C -0.406 174.580 174.990 -0.007 0.000 1.366 15 C CA 0.583 59.598 59.018 -0.005 0.000 1.763 15 C CB -0.207 27.530 27.740 -0.004 0.000 1.929 15 C HN 0.014 8.241 8.230 -0.005 0.000 0.509 16 A N -0.404 122.411 122.820 -0.009 0.000 2.301 16 A HA 0.119 4.432 4.320 -0.011 0.000 0.298 16 A C -0.791 176.784 177.584 -0.015 0.000 1.185 16 A CA -0.674 51.356 52.037 -0.012 0.000 0.830 16 A CB 0.734 19.726 19.000 -0.014 0.000 1.112 16 A HN -0.437 7.685 8.150 -0.008 0.023 0.508 17 I N -0.071 120.489 120.570 -0.017 0.000 2.389 17 I HA -0.060 4.100 4.170 -0.017 0.000 0.295 17 I C -1.289 174.813 176.117 -0.025 0.000 1.117 17 I CA -0.083 61.205 61.300 -0.019 0.000 1.317 17 I CB -0.855 37.133 38.000 -0.019 0.000 1.431 17 I HN 0.188 8.389 8.210 -0.016 0.000 0.521 18 D N 6.722 127.108 120.400 -0.023 0.000 2.649 18 D HA 0.216 4.837 4.640 -0.031 0.000 0.249 18 D C -0.157 176.130 176.300 -0.022 0.000 1.112 18 D CA -1.080 52.905 54.000 -0.025 0.000 0.850 18 D CB 2.719 43.506 40.800 -0.021 0.000 1.399 18 D HN -0.357 8.002 8.370 -0.019 0.000 0.503 19 I N 2.346 122.901 120.570 -0.025 0.000 2.928 19 I HA 0.072 4.230 4.170 -0.019 0.000 0.266 19 I C 1.216 177.324 176.117 -0.014 0.000 1.234 19 I CA -0.174 61.113 61.300 -0.021 0.000 1.483 19 I CB 0.419 38.404 38.000 -0.025 0.000 1.097 19 I HN 0.489 8.682 8.210 -0.030 0.000 0.455 20 G N 0.624 109.416 108.800 -0.014 0.000 2.145 20 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.176 20 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.176 20 G C -0.334 174.562 174.900 -0.007 0.000 1.013 20 G CA -0.378 44.717 45.100 -0.009 0.000 0.689 20 G HN 0.047 8.679 8.290 -0.018 -0.353 0.506 21 T N 0.540 115.087 114.554 -0.011 0.000 2.897 21 T HA 0.197 4.545 4.350 -0.003 0.000 0.278 21 T C 0.497 175.194 174.700 -0.006 0.000 0.981 21 T CA -0.987 61.107 62.100 -0.009 0.000 0.973 21 T CB 1.338 70.194 68.868 -0.019 0.000 1.092 21 T HN -0.538 7.855 8.240 -0.016 -0.163 0.543 22 V N -1.910 118.003 119.914 -0.001 0.000 3.319 22 V HA 0.098 4.221 4.120 0.005 0.000 0.303 22 V C -1.499 174.594 176.094 -0.001 0.000 1.094 22 V CA -0.129 62.173 62.300 0.004 0.000 1.106 22 V CB 0.549 32.381 31.823 0.015 0.000 1.099 22 V HN -0.232 7.958 8.190 0.000 0.000 0.476 23 I N 1.067 121.640 120.570 0.005 0.000 2.377 23 I HA 0.115 4.283 4.170 -0.003 0.000 0.293 23 I C -1.106 175.024 176.117 0.021 0.000 0.987 23 I CA -1.015 60.288 61.300 0.005 0.000 1.185 23 I CB 1.052 39.054 38.000 0.003 0.000 1.341 23 I HN -0.052 8.163 8.210 0.009 0.000 0.455 24 D N 6.759 127.177 120.400 0.031 0.000 2.325 24 D HA -0.054 4.636 4.640 0.082 0.000 0.251 24 D C -1.075 175.263 176.300 0.063 0.000 1.196 24 D CA 0.241 54.284 54.000 0.071 0.000 0.866 24 D CB 1.348 42.205 40.800 0.096 0.000 1.101 24 D HN 0.249 8.629 8.370 0.016 0.000 0.476 25 N N 4.872 123.609 118.700 0.062 0.000 2.469 25 N HA 0.025 4.792 4.740 0.045 0.000 0.253 25 N C -1.414 174.131 175.510 0.057 0.000 0.970 25 N CA 0.271 53.350 53.050 0.048 0.000 0.940 25 N CB 0.961 39.466 38.487 0.031 0.000 1.128 25 N HN 0.257 8.674 8.380 0.063 0.000 0.503 26 D N 3.329 123.767 120.400 0.063 0.000 1.068 26 D HA -0.021 4.648 4.640 0.049 0.000 0.853 26 D C -0.805 175.536 176.300 0.067 0.000 0.459 26 D CA 0.772 54.810 54.000 0.064 0.000 1.343 26 D CB 0.700 41.548 40.800 0.080 0.000 1.269 26 D HN 0.552 8.959 8.370 0.062 0.000 0.405 27 N N -0.715 118.034 118.700 0.082 0.000 2.966 27 N HA 0.428 5.214 4.740 0.076 0.000 0.314 27 N C -0.976 174.590 175.510 0.094 0.000 1.397 27 N CA -0.438 52.665 53.050 0.088 0.000 0.776 27 N CB 3.054 41.605 38.487 0.107 0.000 1.576 27 N HN 0.005 8.439 8.380 0.090 0.000 0.592 28 C N -5.599 113.768 119.300 0.113 0.000 3.580 28 C HA 0.270 4.804 4.460 0.123 0.000 0.337 28 C C -0.739 174.398 174.990 0.244 0.000 1.412 28 C CA -0.856 58.250 59.018 0.146 0.000 1.797 28 C CB 2.229 30.043 27.740 0.124 0.000 2.470 28 C HN 0.326 8.619 8.230 0.106 0.000 0.691 29 T N 5.011 119.684 114.554 0.197 0.000 2.733 29 T HA 0.335 5.101 4.350 0.275 -0.251 0.294 29 T C -1.274 173.575 174.700 0.249 0.000 0.956 29 T CA 0.042 62.272 62.100 0.216 0.000 0.987 29 T CB 0.633 69.571 68.868 0.117 0.000 0.920 29 T HN -0.520 7.808 8.240 0.146 0.000 0.470 30 S N 6.074 121.993 115.700 0.366 0.000 2.578 30 S HA 0.279 4.909 4.470 0.267 0.000 0.283 30 S C -1.623 173.210 174.600 0.387 0.000 1.195 30 S CA -1.175 57.246 58.200 0.368 0.000 1.050 30 S CB 1.164 64.645 63.200 0.469 0.000 1.012 30 S HN 0.406 8.998 8.310 0.471 0.000 0.511 31 K N 5.315 125.916 120.400 0.335 0.000 2.483 31 K HA 0.552 5.287 4.320 0.329 -0.217 0.256 31 K C -0.965 175.857 176.600 0.371 0.000 0.961 31 K CA -1.522 54.953 56.287 0.313 0.000 0.873 31 K CB 0.811 33.433 32.500 0.203 0.000 1.107 31 K HN 0.210 8.633 8.250 0.288 0.000 0.432 32 F N 7.788 127.897 119.950 0.265 0.000 2.385 32 F HA 0.221 4.845 4.527 0.162 0.000 0.360 32 F C -2.237 173.579 175.800 0.028 0.000 1.122 32 F CA -1.085 57.014 58.000 0.166 0.000 1.090 32 F CB 2.233 41.380 39.000 0.245 0.000 1.150 32 F HN 0.783 9.309 8.300 0.552 0.106 0.472 33 S N 7.943 123.236 115.700 -0.679 0.000 2.472 33 S HA 1.023 5.503 4.470 -0.474 -0.295 0.303 33 S C -0.977 172.897 174.600 -1.209 0.000 1.099 33 S CA -1.372 56.406 58.200 -0.703 0.000 1.077 33 S CB 2.474 65.418 63.200 -0.427 0.000 1.031 33 S HN 0.301 8.260 8.310 -0.584 0.000 0.487 34 R N 2.416 122.262 120.500 -1.090 0.000 2.668 34 R HA 0.365 3.920 4.340 -1.310 0.000 0.272 34 R C -2.638 172.934 176.300 -1.213 0.000 1.019 34 R CA -1.027 54.320 56.100 -1.254 0.000 0.894 34 R CB 5.207 34.807 30.300 -1.166 0.000 1.228 34 R HN 0.726 8.452 8.270 -0.730 0.106 0.460 35 F N 1.008 120.512 119.950 -0.744 0.000 2.411 35 F HA 0.973 5.529 4.527 -0.314 -0.217 0.352 35 F C 0.041 175.433 175.800 -0.680 0.000 1.123 35 F CA -2.401 55.296 58.000 -0.505 0.000 1.044 35 F CB 1.164 39.996 39.000 -0.280 0.000 1.135 35 F HN 0.142 7.863 8.300 -0.965 0.000 0.461 36 F N 1.418 121.411 119.950 0.071 0.000 2.594 36 F HA 0.339 4.866 4.527 0.001 0.000 0.335 36 F C -0.330 175.494 175.800 0.041 0.000 1.058 36 F CA -1.666 56.345 58.000 0.019 0.000 0.981 36 F CB 3.418 42.409 39.000 -0.015 0.000 1.289 36 F HN 0.006 8.412 8.300 0.176 0.000 0.490 37 A N -1.075 121.887 122.820 0.237 0.000 1.970 37 A HA 0.009 4.524 4.320 0.103 -0.134 0.216 37 A C -0.145 177.509 177.584 0.117 0.000 1.170 37 A CA 1.360 53.477 52.037 0.133 0.000 0.645 37 A CB 0.358 19.418 19.000 0.100 0.000 0.816 37 A HN 0.461 8.782 8.150 0.285 0.000 0.447 38 T N -6.687 107.945 114.554 0.130 0.000 2.906 38 T HA 0.140 4.536 4.350 0.076 0.000 0.295 38 T C 0.059 174.808 174.700 0.080 0.000 1.075 38 T CA -2.637 59.512 62.100 0.083 0.000 1.005 38 T CB 2.815 71.711 68.868 0.047 0.000 1.136 38 T HN -0.750 7.591 8.240 0.170 0.000 0.498 39 R N 2.679 123.215 120.500 0.060 0.000 2.152 39 R HA -0.387 3.999 4.340 0.075 0.000 0.232 39 R C 1.311 177.607 176.300 -0.007 0.000 1.117 39 R CA 3.571 59.699 56.100 0.047 0.000 0.981 39 R CB -0.520 29.809 30.300 0.049 0.000 0.870 39 R HN 0.653 8.957 8.270 0.056 0.000 0.451 40 E N -1.308 118.883 120.200 -0.015 0.000 2.038 40 E HA -0.337 3.986 4.350 -0.045 0.000 0.195 40 E C 2.650 179.184 176.600 -0.111 0.000 1.000 40 E CA 3.475 59.848 56.400 -0.046 0.000 0.803 40 E CB -0.587 29.099 29.700 -0.024 0.000 0.750 40 E HN 0.395 8.738 8.360 0.006 0.021 0.448 41 E N -1.183 118.939 120.200 -0.130 0.000 2.171 41 E HA -0.331 3.874 4.350 -0.243 0.000 0.197 41 E C 2.135 178.279 176.600 -0.761 0.000 0.997 41 E CA 2.740 58.949 56.400 -0.318 0.000 0.810 41 E CB -0.567 29.045 29.700 -0.146 0.000 0.738 41 E HN -0.308 8.020 8.360 -0.053 0.000 0.467 42 A N -0.505 122.025 122.820 -0.483 0.000 1.855 42 A HA -0.310 3.526 4.320 -0.806 0.000 0.215 42 A C 1.914 179.370 177.584 -0.214 0.000 1.191 42 A CA 3.290 55.102 52.037 -0.374 0.000 0.613 42 A CB -0.568 18.455 19.000 0.037 0.000 0.829 42 A HN -0.494 7.398 8.150 -0.206 0.134 0.442 43 E N -1.766 118.342 120.200 -0.153 0.000 2.274 43 E HA -0.308 3.939 4.350 -0.171 0.000 0.194 43 E C 2.620 179.144 176.600 -0.127 0.000 0.996 43 E CA 2.454 58.769 56.400 -0.143 0.000 0.840 43 E CB -0.093 29.535 29.700 -0.121 0.000 0.772 43 E HN -0.048 8.234 8.360 -0.131 0.000 0.491 44 S N 0.368 115.987 115.700 -0.136 0.000 2.406 44 S HA -0.187 4.229 4.470 -0.090 0.000 0.228 44 S C 1.131 175.684 174.600 -0.079 0.000 1.020 44 S CA 3.606 61.743 58.200 -0.104 0.000 0.965 44 S CB 0.055 63.196 63.200 -0.098 0.000 0.798 44 S HN 0.328 8.509 8.310 -0.173 0.025 0.488 45 F N 2.502 122.288 119.950 -0.274 0.000 2.367 45 F HA -0.230 4.229 4.527 -0.113 0.000 0.298 45 F C 0.974 176.739 175.800 -0.058 0.000 1.094 45 F CA 2.427 60.328 58.000 -0.165 0.000 1.409 45 F CB 0.301 39.173 39.000 -0.213 0.000 1.064 45 F HN -0.753 7.351 8.300 -0.133 0.116 0.528 46 M N -0.393 119.235 119.600 0.047 0.000 2.213 46 M HA -0.338 4.218 4.480 0.127 0.000 0.263 46 M C 1.022 177.298 176.300 -0.039 0.000 1.062 46 M CA 2.786 58.096 55.300 0.017 0.000 1.105 46 M CB -0.809 31.727 32.600 -0.107 0.000 1.385 46 M HN -0.393 7.786 8.290 0.012 0.119 0.417 47 T N -0.153 114.347 114.554 -0.089 0.000 2.635 47 T HA -0.392 3.918 4.350 -0.066 0.000 0.267 47 T C 1.910 176.543 174.700 -0.112 0.000 1.040 47 T CA 5.391 67.437 62.100 -0.091 0.000 1.156 47 T CB -0.651 68.159 68.868 -0.096 0.000 0.863 47 T HN -0.295 7.773 8.240 -0.094 0.116 0.430 48 K N 1.166 121.440 120.400 -0.209 0.000 2.217 48 K HA -0.092 4.381 4.320 -0.178 -0.259 0.202 48 K C 2.408 178.875 176.600 -0.221 0.000 1.051 48 K CA 2.406 58.540 56.287 -0.256 0.000 0.952 48 K CB -0.742 31.514 32.500 -0.407 0.000 0.736 48 K HN -0.697 7.396 8.250 -0.262 0.000 0.453 49 L N 0.796 121.914 121.223 -0.176 0.000 2.046 49 L HA -0.285 3.974 4.340 -0.134 0.000 0.208 49 L C 2.358 179.286 176.870 0.097 0.000 1.077 49 L CA 3.090 57.920 54.840 -0.015 0.000 0.747 49 L CB -1.162 41.027 42.059 0.216 0.000 0.896 49 L HN -0.194 7.822 8.230 -0.200 0.095 0.432 50 K N -1.549 118.907 120.400 0.093 0.000 2.057 50 K HA -0.329 4.089 4.320 0.163 0.000 0.207 50 K C 2.803 179.423 176.600 0.033 0.000 1.049 50 K CA 2.462 58.803 56.287 0.090 0.000 0.931 50 K CB -1.038 31.491 32.500 0.049 0.000 0.714 50 K HN 0.129 8.336 8.250 0.056 0.076 0.440 51 E N -0.112 120.081 120.200 -0.012 0.000 2.085 51 E HA -0.305 4.035 4.350 -0.016 0.000 0.194 51 E C 2.798 179.393 176.600 -0.008 0.000 0.994 51 E CA 2.830 59.214 56.400 -0.026 0.000 0.801 51 E CB -0.159 29.503 29.700 -0.064 0.000 0.743 51 E HN -0.443 7.821 8.360 -0.036 0.074 0.453 52 L N -1.545 119.675 121.223 -0.005 0.000 2.109 52 L HA -0.264 4.079 4.340 0.005 0.000 0.207 52 L C 1.907 178.902 176.870 0.208 0.000 1.086 52 L CA 2.484 57.355 54.840 0.052 0.000 0.760 52 L CB -0.289 41.729 42.059 -0.069 0.000 0.910 52 L HN 0.011 8.145 8.230 -0.038 0.073 0.437 53 A N -0.676 122.233 122.820 0.149 0.000 1.933 53 A HA -0.433 3.760 4.320 -0.211 0.000 0.218 53 A C 1.567 179.160 177.584 0.015 0.000 1.175 53 A CA 3.014 55.020 52.037 -0.051 0.000 0.628 53 A CB -0.975 17.955 19.000 -0.117 0.000 0.814 53 A HN 0.552 8.582 8.150 0.112 0.187 0.444 54 A N -2.663 120.176 122.820 0.031 0.000 1.969 54 A HA -0.176 4.268 4.320 0.019 -0.113 0.218 54 A C 1.237 178.841 177.584 0.033 0.000 1.169 54 A CA 2.740 54.792 52.037 0.024 0.000 0.635 54 A CB -0.420 18.588 19.000 0.014 0.000 0.810 54 A HN -0.123 8.038 8.150 0.034 0.009 0.445 55 A N -2.252 120.595 122.820 0.045 0.000 1.874 55 A HA -0.069 4.266 4.320 0.024 0.000 0.214 55 A C 1.568 179.187 177.584 0.058 0.000 1.189 55 A CA 2.117 54.177 52.037 0.039 0.000 0.615 55 A CB -0.565 18.451 19.000 0.026 0.000 0.830 55 A HN -0.821 7.230 8.150 0.052 0.130 0.443 56 A N -2.492 120.393 122.820 0.108 0.000 1.855 56 A HA -0.125 4.233 4.320 0.063 0.000 0.215 56 A C 0.109 177.761 177.584 0.114 0.000 1.191 56 A CA 1.541 53.647 52.037 0.114 0.000 0.613 56 A CB 0.647 19.774 19.000 0.212 0.000 0.829 56 A HN -0.133 8.102 8.150 0.143 0.000 0.442 57 S N -2.690 113.103 115.700 0.154 0.000 2.456 57 S HA 0.282 4.833 4.470 0.135 0.000 0.316 57 S C 0.212 174.848 174.600 0.060 0.000 1.089 57 S CA -1.581 56.702 58.200 0.137 0.000 1.101 57 S CB 1.483 64.784 63.200 0.168 0.000 0.995 57 S HN -0.230 8.054 8.310 0.136 0.107 0.468 58 S N 8.943 124.670 115.700 0.046 0.000 2.341 58 S HA -0.129 4.355 4.470 0.023 0.000 0.204 58 S C 1.131 175.741 174.600 0.017 0.000 1.038 58 S CA 2.086 60.301 58.200 0.026 0.000 1.013 58 S CB 0.149 63.362 63.200 0.021 0.000 0.994 58 S HN 0.473 8.815 8.310 0.053 0.000 0.430 59 A N 1.396 124.225 122.820 0.015 0.000 6.204 59 A HA -0.327 3.998 4.320 0.008 0.000 0.272 59 A C 0.263 177.849 177.584 0.003 0.000 2.040 59 A CA 1.540 53.581 52.037 0.007 0.000 0.717 59 A CB -1.191 17.809 19.000 0.000 0.000 1.126 59 A HN -0.148 8.014 8.150 0.019 0.000 0.378 60 D N 0.233 120.632 120.400 -0.002 0.000 2.110 60 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 60 D C 0.456 176.754 176.300 -0.003 0.000 0.975 60 D CA 1.471 55.469 54.000 -0.002 0.000 0.839 60 D CB 0.335 41.132 40.800 -0.004 0.000 0.996 60 D HN 0.473 8.841 8.370 -0.004 0.000 0.464 61 E N -1.459 118.737 120.200 -0.006 0.000 2.810 61 E HA 0.181 4.530 4.350 -0.002 0.000 0.214 61 E C -1.112 175.483 176.600 -0.008 0.000 0.980 61 E CA -0.751 55.645 56.400 -0.006 0.000 1.159 61 E CB 0.844 30.540 29.700 -0.007 0.000 1.047 61 E HN -0.109 8.245 8.360 -0.010 0.000 0.484 62 G N -2.056 106.737 108.800 -0.012 0.000 2.685 62 G HA2 -0.294 3.953 3.960 -0.012 0.000 0.387 62 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.387 62 G C -1.158 173.706 174.900 -0.061 0.000 1.324 62 G CA -0.759 44.327 45.100 -0.024 0.000 0.878 62 G HN -0.743 7.542 8.290 -0.008 0.000 0.527 63 A N 0.372 123.112 122.820 -0.133 0.000 2.366 63 A HA -0.055 4.165 4.320 -0.166 0.000 0.250 63 A C -0.245 177.228 177.584 -0.184 0.000 1.099 63 A CA 0.234 52.127 52.037 -0.240 0.000 0.794 63 A CB 0.795 19.394 19.000 -0.669 0.000 1.056 63 A HN 0.002 8.065 8.150 -0.144 0.000 0.499 64 S N -1.040 114.543 115.700 -0.196 0.000 2.564 64 S HA -0.024 4.372 4.470 -0.123 0.000 0.278 64 S C -0.688 173.771 174.600 -0.234 0.000 1.333 64 S CA 0.345 58.448 58.200 -0.162 0.000 1.048 64 S CB 0.560 63.683 63.200 -0.128 0.000 0.900 64 S HN -0.119 8.064 8.310 -0.213 0.000 0.505 65 V N 3.791 123.562 119.914 -0.239 0.000 2.524 65 V HA 0.598 4.587 4.120 -0.609 -0.234 0.297 65 V C -1.401 174.541 176.094 -0.254 0.000 1.035 65 V CA -1.271 60.781 62.300 -0.414 0.000 0.867 65 V CB 3.046 34.578 31.823 -0.486 0.000 1.004 65 V HN 0.034 8.126 8.190 -0.164 0.000 0.426 66 A N 10.638 133.301 122.820 -0.262 0.000 2.293 66 A HA 0.595 4.773 4.320 -0.236 0.000 0.312 66 A C -1.913 175.573 177.584 -0.162 0.000 1.309 66 A CA -1.347 50.565 52.037 -0.209 0.000 0.839 66 A CB 1.309 20.208 19.000 -0.168 0.000 1.155 66 A HN 0.770 8.729 8.150 -0.318 0.000 0.501 67 Y N 2.514 122.735 120.300 -0.132 0.000 2.387 67 Y HA 0.526 5.160 4.550 -0.085 -0.135 0.330 67 Y C -1.050 174.834 175.900 -0.026 0.000 1.133 67 Y CA -2.987 55.066 58.100 -0.079 0.000 1.152 67 Y CB 1.696 40.121 38.460 -0.059 0.000 1.215 67 Y HN 0.207 8.196 8.280 -0.486 0.000 0.466 68 K N 1.631 122.134 120.400 0.171 0.000 2.182 68 K HA 0.362 4.705 4.320 0.038 0.000 0.262 68 K C -1.249 175.482 176.600 0.219 0.000 0.957 68 K CA -0.999 55.361 56.287 0.123 0.000 0.842 68 K CB 2.368 34.915 32.500 0.078 0.000 1.099 68 K HN 0.727 8.961 8.250 0.194 0.132 0.438 69 I N 3.210 123.892 120.570 0.187 0.000 2.493 69 I HA 0.383 4.862 4.170 0.176 -0.203 0.279 69 I C -1.233 174.956 176.117 0.120 0.000 1.045 69 I CA -1.008 60.398 61.300 0.177 0.000 1.106 69 I CB 1.646 39.770 38.000 0.207 0.000 1.216 69 I HN 0.433 8.721 8.210 0.130 0.000 0.459 70 K N 7.690 128.158 120.400 0.113 0.000 2.293 70 K HA 0.233 4.597 4.320 0.073 0.000 0.267 70 K C -1.171 175.481 176.600 0.088 0.000 1.010 70 K CA -1.349 54.991 56.287 0.089 0.000 0.875 70 K CB 1.753 34.304 32.500 0.085 0.000 1.106 70 K HN 0.032 8.360 8.250 0.130 0.000 0.450 71 D N 8.194 128.635 120.400 0.069 0.000 2.402 71 D HA 0.036 4.718 4.640 0.071 0.000 0.235 71 D C -0.604 175.725 176.300 0.048 0.000 1.226 71 D CA 0.588 54.624 54.000 0.061 0.000 0.918 71 D CB -0.549 40.280 40.800 0.049 0.000 1.043 71 D HN 0.340 8.746 8.370 0.061 0.000 0.506 72 L N 3.200 124.454 121.223 0.051 0.000 2.544 72 L HA 0.289 4.644 4.340 0.025 0.000 0.256 72 L C 0.363 177.247 176.870 0.023 0.000 1.097 72 L CA -1.672 53.187 54.840 0.031 0.000 0.812 72 L CB 1.472 43.545 42.059 0.024 0.000 1.440 72 L HN -0.341 7.929 8.230 0.067 0.000 0.496 73 E N 0.440 120.645 120.200 0.008 0.000 1.963 73 E HA -0.055 4.301 4.350 0.011 0.000 0.274 73 E C 0.157 176.758 176.600 0.001 0.000 1.061 73 E CA -0.071 56.331 56.400 0.005 0.000 0.847 73 E CB -0.494 29.204 29.700 -0.003 0.000 1.083 73 E HN 0.165 8.525 8.360 -0.001 0.000 0.402 74 G N 3.920 112.728 108.800 0.012 0.000 2.232 74 G HA2 -0.365 3.606 3.960 0.017 0.000 0.226 74 G HA3 -0.365 3.596 3.960 0.001 0.000 0.226 74 G C -1.850 173.064 174.900 0.024 0.000 0.996 74 G CA 0.209 45.317 45.100 0.013 0.000 0.626 74 G HN 0.202 8.504 8.290 0.019 0.000 0.509 75 Q N -2.921 116.898 119.800 0.031 0.000 2.707 75 Q HA 0.748 5.257 4.340 0.084 -0.119 0.307 75 Q C -2.238 173.816 176.000 0.091 0.000 0.934 75 Q CA -1.505 54.335 55.803 0.061 0.000 0.753 75 Q CB 3.567 32.321 28.738 0.027 0.000 1.478 75 Q HN -0.746 7.457 8.270 0.024 0.082 0.458 76 V N -7.804 112.200 119.914 0.151 0.000 3.007 76 V HA 0.796 5.141 4.120 0.133 -0.144 0.311 76 V C -1.662 174.577 176.094 0.241 0.000 1.120 76 V CA -3.163 59.241 62.300 0.173 0.000 0.980 76 V CB 3.962 35.888 31.823 0.173 0.000 1.033 76 V HN 0.626 8.925 8.190 0.181 0.000 0.429 77 E N 2.674 123.005 120.200 0.218 0.000 2.081 77 E HA 0.285 4.791 4.350 0.259 0.000 0.276 77 E C -1.648 175.038 176.600 0.144 0.000 0.950 77 E CA -1.026 55.503 56.400 0.215 0.000 0.776 77 E CB 1.810 31.643 29.700 0.223 0.000 1.094 77 E HN -0.000 8.463 8.360 0.172 0.000 0.402 78 L N 7.623 128.905 121.223 0.098 0.000 2.262 78 L HA 0.679 5.339 4.340 0.181 -0.211 0.288 78 L C -2.410 174.492 176.870 0.052 0.000 1.035 78 L CA -1.644 53.289 54.840 0.155 0.000 0.820 78 L CB 1.698 43.962 42.059 0.342 0.000 1.204 78 L HN 0.496 8.725 8.230 -0.003 0.000 0.424 79 D N 8.699 129.163 120.400 0.105 0.000 2.421 79 D HA 0.683 5.551 4.640 0.040 -0.204 0.254 79 D C -1.761 174.634 176.300 0.159 0.000 1.238 79 D CA -0.839 53.212 54.000 0.085 0.000 0.919 79 D CB 3.025 43.851 40.800 0.044 0.000 1.152 79 D HN 0.109 8.570 8.370 0.152 0.000 0.552 80 A N 5.658 128.623 122.820 0.242 0.000 2.260 80 A HA 0.480 4.965 4.320 0.082 -0.116 0.314 80 A C -2.115 175.518 177.584 0.082 0.000 1.257 80 A CA -1.854 50.265 52.037 0.137 0.000 0.871 80 A CB 2.269 21.367 19.000 0.164 0.000 1.166 80 A HN 0.834 9.096 8.150 0.341 0.093 0.522 81 A N 5.788 128.559 122.820 -0.082 0.000 2.260 81 A HA 0.853 5.475 4.320 0.132 -0.222 0.312 81 A C -1.622 175.822 177.584 -0.234 0.000 1.321 81 A CA -2.217 49.799 52.037 -0.035 0.000 0.928 81 A CB 1.164 20.153 19.000 -0.018 0.000 1.158 81 A HN 0.807 8.777 8.150 -0.113 0.113 0.542 82 F N 5.809 125.745 119.950 -0.024 0.000 2.361 82 F HA 0.687 5.258 4.527 -0.309 -0.229 0.364 82 F C -0.186 175.414 175.800 -0.334 0.000 1.120 82 F CA -1.748 56.077 58.000 -0.292 0.000 1.102 82 F CB 1.806 40.505 39.000 -0.501 0.000 1.183 82 F HN 1.081 9.483 8.300 0.350 0.107 0.476 83 T N 7.034 121.460 114.554 -0.212 0.000 2.794 83 T HA 0.156 4.511 4.350 0.008 0.000 0.304 83 T C -0.661 173.902 174.700 -0.228 0.000 0.973 83 T CA 0.835 62.861 62.100 -0.124 0.000 0.972 83 T CB -0.523 68.297 68.868 -0.079 0.000 0.952 83 T HN 0.814 8.789 8.240 -0.245 0.117 0.509 84 F N 6.637 126.595 119.950 0.014 0.000 2.380 84 F HA -0.016 4.498 4.527 -0.022 0.000 0.319 84 F C -0.072 175.727 175.800 -0.001 0.000 1.113 84 F CA 0.540 58.534 58.000 -0.011 0.000 1.056 84 F CB 1.740 40.723 39.000 -0.029 0.000 1.289 84 F HN -0.372 8.087 8.300 0.265 0.000 0.515 85 S N -0.417 115.408 115.700 0.207 0.000 2.470 85 S HA -0.012 4.509 4.470 0.085 0.000 0.222 85 S C -0.556 174.104 174.600 0.100 0.000 1.024 85 S CA 1.674 59.941 58.200 0.111 0.000 0.931 85 S CB 0.801 64.047 63.200 0.076 0.000 0.791 85 S HN 0.610 9.519 8.310 0.265 -0.439 0.513 86 C N -1.165 118.202 119.300 0.112 0.000 2.719 86 C HA 0.269 4.758 4.460 0.048 0.000 0.327 86 C C -0.254 174.754 174.990 0.030 0.000 1.238 86 C CA -1.450 57.601 59.018 0.054 0.000 1.727 86 C CB 3.151 30.907 27.740 0.026 0.000 2.256 86 C HN -0.745 7.829 8.230 0.165 -0.244 0.489 87 Q N 1.182 120.985 119.800 0.005 0.000 2.212 87 Q HA -0.232 4.101 4.340 -0.012 0.000 0.199 87 Q C 1.685 177.639 176.000 -0.076 0.000 0.950 87 Q CA 3.098 58.888 55.803 -0.020 0.000 0.863 87 Q CB -0.118 28.621 28.738 0.002 0.000 0.944 87 Q HN 0.569 8.846 8.270 0.011 0.000 0.465 88 A N -0.037 122.746 122.820 -0.062 0.000 1.873 88 A HA -0.262 4.019 4.320 -0.065 0.000 0.218 88 A C 1.237 178.735 177.584 -0.143 0.000 1.193 88 A CA 3.097 55.089 52.037 -0.076 0.000 0.629 88 A CB -1.491 17.482 19.000 -0.045 0.000 0.826 88 A HN 0.356 8.485 8.150 -0.035 0.000 0.447 89 E N -3.628 116.461 120.200 -0.185 0.000 2.204 89 E HA -0.301 3.920 4.350 -0.215 0.000 0.194 89 E C 1.994 178.117 176.600 -0.795 0.000 0.989 89 E CA 2.304 58.510 56.400 -0.322 0.000 0.824 89 E CB -0.713 28.887 29.700 -0.167 0.000 0.756 89 E HN 0.382 8.669 8.360 -0.121 0.000 0.477 90 M N 0.963 120.096 119.600 -0.777 0.000 2.098 90 M HA -0.233 3.088 4.480 -1.931 0.000 0.262 90 M C 1.557 177.656 176.300 -0.334 0.000 1.072 90 M CA 2.191 56.973 55.300 -0.863 0.000 1.133 90 M CB 0.146 32.573 32.600 -0.287 0.000 1.344 90 M HN -0.958 6.927 8.290 -0.439 0.142 0.414 91 I N -3.136 117.324 120.570 -0.184 0.000 2.226 91 I HA -0.429 3.712 4.170 -0.050 0.000 0.245 91 I C 1.715 177.782 176.117 -0.084 0.000 1.100 91 I CA 3.797 65.045 61.300 -0.087 0.000 1.374 91 I CB -0.716 37.250 38.000 -0.057 0.000 1.057 91 I HN 0.174 8.275 8.210 -0.182 0.000 0.413 92 I N -2.365 118.140 120.570 -0.109 0.000 2.493 92 I HA -0.372 3.755 4.170 -0.070 0.000 0.254 92 I C 0.946 177.022 176.117 -0.067 0.000 1.160 92 I CA 2.811 64.062 61.300 -0.082 0.000 1.445 92 I CB -0.981 36.974 38.000 -0.075 0.000 1.086 92 I HN -0.269 7.855 8.210 -0.143 0.000 0.433 93 F N 2.582 122.373 119.950 -0.264 0.000 2.102 93 F HA -0.411 3.997 4.527 -0.198 0.000 0.298 93 F C 0.987 176.689 175.800 -0.162 0.000 1.105 93 F CA 4.226 62.084 58.000 -0.238 0.000 1.239 93 F CB 0.170 38.972 39.000 -0.330 0.000 0.991 93 F HN -0.834 7.300 8.300 -0.096 0.108 0.474 94 E N -1.158 118.983 120.200 -0.098 0.000 2.085 94 E HA -0.419 3.838 4.350 -0.155 0.000 0.194 94 E C 2.744 179.263 176.600 -0.135 0.000 0.994 94 E CA 3.253 59.588 56.400 -0.108 0.000 0.801 94 E CB -0.486 29.214 29.700 -0.000 0.000 0.743 94 E HN -0.431 7.945 8.360 0.027 0.000 0.453 95 L N -1.122 120.034 121.223 -0.112 0.000 1.994 95 L HA -0.419 3.877 4.340 -0.072 0.000 0.208 95 L C 2.295 179.089 176.870 -0.127 0.000 1.071 95 L CA 3.036 57.820 54.840 -0.094 0.000 0.745 95 L CB -0.489 41.527 42.059 -0.071 0.000 0.892 95 L HN 0.088 8.178 8.230 -0.095 0.084 0.431 96 S N -0.303 115.293 115.700 -0.173 0.000 2.374 96 S HA -0.370 4.016 4.470 -0.140 0.000 0.227 96 S C 2.078 176.518 174.600 -0.268 0.000 1.037 96 S CA 4.145 62.222 58.200 -0.204 0.000 1.024 96 S CB -0.374 62.692 63.200 -0.223 0.000 0.861 96 S HN 0.095 8.198 8.310 -0.162 0.110 0.456 97 L N 0.606 121.592 121.223 -0.396 0.000 2.012 97 L HA -0.450 3.623 4.340 -0.444 0.000 0.210 97 L C 1.976 178.764 176.870 -0.136 0.000 1.073 97 L CA 3.368 57.982 54.840 -0.378 0.000 0.748 97 L CB -0.627 41.150 42.059 -0.471 0.000 0.891 97 L HN 0.405 8.164 8.230 -0.472 0.188 0.431 98 R N -2.391 118.063 120.500 -0.077 0.000 2.152 98 R HA -0.321 4.050 4.340 0.052 0.000 0.232 98 R C 3.027 179.319 176.300 -0.012 0.000 1.117 98 R CA 3.396 59.493 56.100 -0.005 0.000 0.981 98 R CB -0.302 29.989 30.300 -0.014 0.000 0.870 98 R HN 0.100 8.230 8.270 -0.111 0.074 0.451 99 S N -0.993 114.677 115.700 -0.050 0.000 2.388 99 S HA -0.113 4.346 4.470 -0.017 0.000 0.223 99 S C 1.150 175.728 174.600 -0.036 0.000 1.034 99 S CA 2.917 61.094 58.200 -0.039 0.000 0.963 99 S CB 0.124 63.291 63.200 -0.054 0.000 0.827 99 S HN -0.381 7.741 8.310 -0.085 0.137 0.481 100 L N 0.473 121.655 121.223 -0.069 0.000 2.185 100 L HA 0.080 4.391 4.340 -0.049 0.000 0.198 100 L C 0.964 177.821 176.870 -0.023 0.000 1.079 100 L CA 1.482 56.281 54.840 -0.068 0.000 0.780 100 L CB 0.364 42.345 42.059 -0.130 0.000 0.955 100 L HN -0.009 8.056 8.230 -0.105 0.102 0.462 101 A N -2.941 119.872 122.820 -0.012 0.000 1.930 101 A HA -0.076 4.347 4.320 0.172 0.000 0.215 101 A C 1.263 178.947 177.584 0.165 0.000 1.176 101 A CA 1.938 54.061 52.037 0.143 0.000 0.632 101 A CB 0.721 19.873 19.000 0.253 0.000 0.819 101 A HN -0.240 7.865 8.150 -0.076 0.000 0.445 102 L N -4.271 117.019 121.223 0.111 0.000 3.363 102 L HA -0.487 4.054 4.340 0.088 -0.148 0.346 102 L C -0.253 176.711 176.870 0.157 0.000 3.762 102 L CA 2.160 57.067 54.840 0.112 0.000 1.796 102 L CB -0.641 41.472 42.059 0.090 0.000 3.000 102 L HN 0.426 8.695 8.230 0.064 0.000 0.779 103 E N -0.371 119.927 120.200 0.163 0.000 1.842 103 E HA -0.167 4.269 4.350 0.144 0.000 0.278 103 E C -1.597 175.105 176.600 0.171 0.000 1.171 103 E CA 0.061 56.548 56.400 0.146 0.000 1.127 103 E CB -0.841 28.919 29.700 0.100 0.000 1.100 103 E HN -0.175 8.199 8.360 0.169 0.088 0.456 104 H N 5.109 124.229 119.070 0.083 0.000 2.474 104 H HA 0.139 4.639 4.556 -0.093 0.000 0.250 104 H C -0.017 175.367 175.328 0.093 0.000 1.307 104 H CA -1.646 54.411 56.048 0.016 0.000 1.058 104 H CB 0.096 29.890 29.762 0.053 0.000 1.693 104 H HN 0.168 8.547 8.280 0.263 0.058 0.552 105 H N 0.140 119.279 119.070 0.115 0.000 2.876 105 H HA -0.528 4.084 4.556 0.093 0.000 0.089 105 H C -0.740 174.710 175.328 0.203 0.000 0.604 105 H CA 2.532 58.645 56.048 0.109 0.000 1.675 105 H CB -0.656 29.149 29.762 0.072 0.000 1.917 105 H HN 0.420 8.784 8.280 0.232 0.055 0.923 106 H N -1.131 117.907 119.070 -0.053 0.000 4.568 106 H HA 0.049 4.598 4.556 -0.012 0.000 0.103 106 H C -1.571 173.796 175.328 0.065 0.000 1.293 106 H CA 0.438 56.448 56.048 -0.063 0.000 0.973 106 H CB 0.728 30.362 29.762 -0.214 0.000 1.117 106 H HN -0.288 8.096 8.280 0.204 0.018 0.141 107 H N 2.021 121.042 119.070 -0.082 0.000 2.741 107 H HA 0.225 4.677 4.556 -0.175 0.000 0.261 107 H C -0.002 175.395 175.328 0.115 0.000 1.365 107 H CA -0.960 55.045 56.048 -0.071 0.000 1.266 107 H CB -0.620 29.130 29.762 -0.022 0.000 1.485 107 H HN 0.114 8.570 8.280 0.292 0.000 0.529 108 H N 5.930 124.926 119.070 -0.124 0.000 2.355 108 H HA -0.040 4.544 4.556 0.045 0.000 0.303 108 H C -0.160 175.221 175.328 0.087 0.000 1.061 108 H CA 0.813 56.841 56.048 -0.033 0.000 1.368 108 H CB 0.926 30.551 29.762 -0.229 0.000 1.412 108 H HN 0.304 8.565 8.280 -0.032 0.000 0.523 109 H N 0.000 118.856 119.070 -0.357 0.000 2.539 109 H HA 0.000 4.386 4.556 -0.284 0.000 0.296 109 H CA 0.000 55.842 56.048 -0.343 0.000 1.023 109 H CB 0.000 29.627 29.762 -0.226 0.000 1.292 109 H HN 0.000 8.216 8.280 -0.107 0.000 0.496