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 1gdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LCLVCSDEAS GCHYGVLTCG SCKVFFKRAV EGQHNYLCAG RNDCIIDKIR DATA SEQUENCE RKNCPACRYR KCLQAGMNLE AR 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 L HA 0.000 4.333 4.340 -0.012 0.000 0.000 1 L C 0.000 176.862 176.870 -0.013 0.000 0.000 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.000 1 L CB 0.000 42.051 42.059 -0.013 0.000 0.000 2 C N 2.635 121.926 119.300 -0.014 0.000 2.648 2 C HA -0.065 4.521 4.460 -0.012 -0.133 0.415 2 C C 0.490 175.469 174.990 -0.019 0.000 1.366 2 C CA -0.064 58.945 59.018 -0.015 0.000 1.756 2 C CB 0.206 27.936 27.740 -0.016 0.000 2.549 2 C HN 0.521 8.636 8.230 -0.014 0.106 0.597 3 L N 7.996 129.207 121.223 -0.020 0.000 2.791 3 L HA 0.167 4.495 4.340 -0.021 0.000 0.239 3 L C -0.593 176.263 176.870 -0.023 0.000 1.203 3 L CA 0.278 55.105 54.840 -0.023 0.000 1.002 3 L CB -0.533 41.511 42.059 -0.026 0.000 1.295 3 L HN 0.132 8.350 8.230 -0.020 0.000 0.504 4 V N -1.667 118.234 119.914 -0.021 0.000 3.444 4 V HA 0.019 4.130 4.120 -0.015 0.000 0.210 4 V C 0.222 176.297 176.094 -0.031 0.000 1.217 4 V CA 1.407 63.696 62.300 -0.018 0.000 1.302 4 V CB 2.120 33.944 31.823 0.001 0.000 1.341 4 V HN -0.720 7.349 8.190 -0.021 0.109 0.522 5 C N -4.325 114.948 119.300 -0.045 0.000 2.668 5 C HA 0.398 4.971 4.460 -0.059 -0.148 0.301 5 C C -0.664 174.299 174.990 -0.045 0.000 1.351 5 C CA -2.444 56.538 59.018 -0.061 0.000 1.757 5 C CB -0.742 26.938 27.740 -0.100 0.000 2.179 5 C HN -0.621 7.586 8.230 -0.039 0.000 0.586 6 S N -0.365 115.316 115.700 -0.033 0.000 3.410 6 S HA -0.472 4.212 4.470 -0.023 -0.228 0.369 6 S C -1.386 173.199 174.600 -0.025 0.000 0.961 6 S CA 1.646 59.830 58.200 -0.026 0.000 1.248 6 S CB -1.528 61.658 63.200 -0.023 0.000 0.914 6 S HN 0.225 8.417 8.310 -0.030 0.099 0.497 7 D N -0.834 119.552 120.400 -0.025 0.000 2.497 7 D HA 0.181 4.808 4.640 -0.022 0.000 0.243 7 D C -1.420 174.869 176.300 -0.018 0.000 1.039 7 D CA -1.980 52.006 54.000 -0.023 0.000 1.052 7 D CB 2.983 43.766 40.800 -0.029 0.000 1.344 7 D HN -0.802 7.553 8.370 -0.025 0.000 0.553 8 E N -0.794 119.397 120.200 -0.015 0.000 2.292 8 E HA -0.044 4.299 4.350 -0.011 0.000 0.265 8 E C -1.110 175.484 176.600 -0.010 0.000 1.093 8 E CA 0.065 56.459 56.400 -0.011 0.000 0.922 8 E CB -0.445 29.249 29.700 -0.010 0.000 1.001 8 E HN 0.216 8.567 8.360 -0.016 0.000 0.444 9 A N 5.407 128.222 122.820 -0.008 0.000 2.354 9 A HA 0.056 4.374 4.320 -0.004 0.000 0.269 9 A C 0.109 177.693 177.584 -0.001 0.000 1.109 9 A CA -0.531 51.503 52.037 -0.004 0.000 0.800 9 A CB 0.922 19.920 19.000 -0.004 0.000 1.045 9 A HN 0.315 8.459 8.150 -0.009 0.000 0.489 10 S N 2.552 118.254 115.700 0.003 0.000 2.406 10 S HA 0.045 4.517 4.470 0.003 0.000 0.224 10 S C 0.749 175.358 174.600 0.014 0.000 1.030 10 S CA 0.559 58.763 58.200 0.006 0.000 0.958 10 S CB 0.639 63.842 63.200 0.005 0.000 0.811 10 S HN 0.683 8.995 8.310 0.004 0.000 0.489 11 G N 0.625 109.438 108.800 0.022 0.000 2.340 11 G HA2 -0.007 3.958 3.960 0.008 0.000 0.298 11 G HA3 -0.007 3.978 3.960 0.043 0.000 0.298 11 G C -2.471 172.451 174.900 0.036 0.000 1.498 11 G CA -0.009 45.107 45.100 0.027 0.000 0.847 11 G HN -0.771 7.532 8.290 0.021 0.000 0.594 12 C N -1.053 118.245 119.300 -0.002 0.000 2.539 12 C HA 0.228 4.768 4.460 -0.011 -0.086 0.392 12 C C -0.875 174.065 174.990 -0.082 0.000 1.269 12 C CA -2.536 56.463 59.018 -0.033 0.000 2.250 12 C CB 1.185 28.890 27.740 -0.059 0.000 2.584 12 C HN 0.191 8.408 8.230 -0.022 0.000 0.589 13 H N 3.929 122.897 119.070 -0.171 0.000 3.086 13 H HA 0.173 4.556 4.556 -0.287 0.000 0.353 13 H C -0.913 174.214 175.328 -0.337 0.000 1.134 13 H CA 0.774 56.608 56.048 -0.356 0.000 1.248 13 H CB 3.299 32.721 29.762 -0.566 0.000 1.878 13 H HN -0.274 7.984 8.280 -0.037 0.000 0.527 14 Y N -0.144 120.219 120.300 0.106 0.000 2.903 14 Y HA -0.393 4.231 4.550 0.123 0.000 0.465 14 Y C 0.113 176.031 175.900 0.029 0.000 1.205 14 Y CA 1.540 59.710 58.100 0.116 0.000 2.485 14 Y CB -1.394 37.198 38.460 0.220 0.000 1.237 14 Y HN 0.478 8.589 8.280 -0.282 0.000 0.632 15 G N -1.135 107.758 108.800 0.154 0.000 2.833 15 G HA2 0.050 4.040 3.960 0.049 0.000 0.210 15 G HA3 0.050 4.182 3.960 0.038 -0.149 0.210 15 G C -0.816 174.081 174.900 -0.006 0.000 1.139 15 G CA -0.156 44.973 45.100 0.049 0.000 0.771 15 G HN 0.228 8.627 8.290 0.181 0.000 0.535 16 V N -1.122 118.777 119.914 -0.026 0.000 3.159 16 V HA 0.220 4.318 4.120 -0.035 0.000 0.308 16 V C -1.560 174.512 176.094 -0.036 0.000 1.190 16 V CA -1.915 60.360 62.300 -0.041 0.000 1.037 16 V CB 4.043 35.827 31.823 -0.064 0.000 1.060 16 V HN -0.858 7.321 8.190 -0.018 0.000 0.437 17 L N 3.510 124.715 121.223 -0.031 0.000 2.515 17 L HA 0.155 4.483 4.340 -0.021 0.000 0.281 17 L C -1.125 175.735 176.870 -0.017 0.000 1.131 17 L CA 0.046 54.872 54.840 -0.023 0.000 0.905 17 L CB -0.795 41.251 42.059 -0.021 0.000 1.246 17 L HN 0.387 8.598 8.230 -0.032 0.000 0.463 18 T N 0.047 114.598 114.554 -0.005 0.000 2.888 18 T HA 0.328 4.676 4.350 -0.003 0.000 0.288 18 T C -0.765 173.941 174.700 0.011 0.000 1.063 18 T CA -2.482 59.621 62.100 0.005 0.000 1.010 18 T CB 2.937 71.819 68.868 0.024 0.000 1.214 18 T HN -0.581 7.659 8.240 0.000 0.000 0.533 19 C N -2.359 116.948 119.300 0.013 0.000 2.511 19 C HA 0.236 4.697 4.460 0.003 0.000 0.308 19 C C 1.458 176.456 174.990 0.013 0.000 2.522 19 C CA -1.031 57.992 59.018 0.007 0.000 1.834 19 C CB 0.856 28.593 27.740 -0.005 0.000 1.945 19 C HN -0.050 8.190 8.230 0.016 0.000 0.472 20 G N -1.733 107.070 108.800 0.006 0.000 2.411 20 G HA2 -0.093 3.857 3.960 -0.017 0.000 0.213 20 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.213 20 G C 0.981 175.894 174.900 0.022 0.000 1.166 20 G CA 1.726 46.825 45.100 -0.000 0.000 0.802 20 G HN 0.621 8.911 8.290 0.001 0.000 0.533 21 S N 1.729 117.449 115.700 0.033 0.000 2.387 21 S HA -0.058 4.456 4.470 0.074 0.000 0.226 21 S C 1.696 176.384 174.600 0.147 0.000 1.026 21 S CA 2.490 60.727 58.200 0.062 0.000 0.972 21 S CB 0.092 63.297 63.200 0.009 0.000 0.814 21 S HN -0.315 8.003 8.310 0.014 0.000 0.477 22 C N -0.341 119.044 119.300 0.142 0.000 2.432 22 C HA -0.260 4.440 4.460 0.400 0.000 0.282 22 C C 1.834 177.053 174.990 0.383 0.000 1.388 22 C CA 2.316 61.499 59.018 0.275 0.000 1.777 22 C CB -1.967 25.872 27.740 0.166 0.000 1.882 22 C HN -0.199 8.076 8.230 0.075 0.000 0.520 23 K N 1.118 121.679 120.400 0.268 0.000 1.965 23 K HA -0.305 4.271 4.320 0.426 0.000 0.214 23 K C 1.676 178.544 176.600 0.447 0.000 1.046 23 K CA 3.824 60.298 56.287 0.312 0.000 0.944 23 K CB -0.220 32.288 32.500 0.013 0.000 0.726 23 K HN -0.485 7.833 8.250 0.163 0.030 0.441 24 V N -1.316 118.764 119.914 0.277 0.000 2.407 24 V HA -0.404 3.845 4.120 0.214 0.000 0.248 24 V C 2.352 178.592 176.094 0.244 0.000 1.055 24 V CA 3.914 66.348 62.300 0.224 0.000 1.049 24 V CB -0.329 31.583 31.823 0.147 0.000 0.662 24 V HN -0.641 7.665 8.190 0.192 0.000 0.455 25 F N 1.918 121.963 119.950 0.158 0.000 2.046 25 F HA -0.415 4.176 4.527 0.107 0.000 0.297 25 F C 1.113 177.028 175.800 0.191 0.000 1.123 25 F CA 2.859 60.945 58.000 0.144 0.000 1.199 25 F CB -0.081 38.991 39.000 0.121 0.000 0.972 25 F HN -0.144 8.401 8.300 0.440 0.019 0.474 26 F N 0.382 120.255 119.950 -0.128 0.000 2.134 26 F HA -0.485 3.783 4.527 -0.432 0.000 0.299 26 F C 1.413 177.113 175.800 -0.168 0.000 1.097 26 F CA 3.142 61.037 58.000 -0.176 0.000 1.264 26 F CB 0.345 39.416 39.000 0.118 0.000 1.001 26 F HN -0.584 8.017 8.300 0.502 0.000 0.479 27 K N -2.134 118.194 120.400 -0.120 0.000 2.211 27 K HA -0.404 3.614 4.320 -0.502 0.000 0.203 27 K C 2.354 178.823 176.600 -0.218 0.000 1.050 27 K CA 3.183 59.316 56.287 -0.257 0.000 0.945 27 K CB -0.092 32.352 32.500 -0.092 0.000 0.732 27 K HN -0.296 8.060 8.250 0.177 0.000 0.451 28 R N -1.567 118.845 120.500 -0.148 0.000 2.075 28 R HA -0.163 4.131 4.340 -0.075 0.000 0.226 28 R C 1.691 177.897 176.300 -0.158 0.000 1.114 28 R CA 2.411 58.451 56.100 -0.099 0.000 0.972 28 R CB -0.161 30.139 30.300 0.001 0.000 0.869 28 R HN -0.626 7.473 8.270 -0.099 0.111 0.437 29 A N -3.317 119.276 122.820 -0.378 0.000 2.168 29 A HA -0.134 3.845 4.320 -0.569 0.000 0.215 29 A C 1.020 178.011 177.584 -0.989 0.000 1.152 29 A CA 2.059 53.642 52.037 -0.756 0.000 0.716 29 A CB -0.272 18.055 19.000 -1.122 0.000 0.794 29 A HN -0.138 7.770 8.150 -0.403 0.000 0.465 30 V N -2.960 116.604 119.914 -0.583 0.000 2.635 30 V HA 0.018 3.941 4.120 -0.329 0.000 0.233 30 V C 0.895 176.877 176.094 -0.186 0.000 1.097 30 V CA 1.648 63.696 62.300 -0.421 0.000 1.134 30 V CB 1.842 33.281 31.823 -0.640 0.000 0.841 30 V HN -0.771 7.047 8.190 -0.522 0.059 0.496 31 E N 0.568 120.649 120.200 -0.199 0.000 2.280 31 E HA 0.077 4.377 4.350 -0.083 0.000 0.279 31 E C -0.784 175.767 176.600 -0.083 0.000 1.325 31 E CA -0.683 55.646 56.400 -0.118 0.000 1.486 31 E CB -1.046 28.575 29.700 -0.133 0.000 1.466 31 E HN -0.450 7.735 8.360 -0.291 0.000 0.473 32 G N -0.773 108.005 108.800 -0.036 0.000 2.578 32 G HA2 0.107 4.012 3.960 -0.092 0.000 0.302 32 G HA3 0.107 4.151 3.960 -0.061 -0.120 0.302 32 G C -2.778 171.995 174.900 -0.211 0.000 1.243 32 G CA 0.209 45.262 45.100 -0.078 0.000 0.843 32 G HN -0.783 7.460 8.290 0.049 0.076 0.486 33 Q N -2.393 117.204 119.800 -0.339 0.000 2.342 33 Q HA 0.277 4.013 4.340 -1.007 0.000 0.267 33 Q C -1.547 174.056 176.000 -0.662 0.000 1.038 33 Q CA -0.541 54.880 55.803 -0.636 0.000 0.832 33 Q CB 1.508 30.034 28.738 -0.354 0.000 1.323 33 Q HN 0.009 8.156 8.270 -0.205 0.000 0.448 34 H N 0.011 118.857 119.070 -0.372 0.000 2.928 34 H HA 0.327 4.459 4.556 -0.707 0.000 0.371 34 H C -1.467 173.521 175.328 -0.566 0.000 1.186 34 H CA -1.028 54.613 56.048 -0.678 0.000 1.134 34 H CB 2.662 31.843 29.762 -0.969 0.000 1.824 34 H HN 0.026 7.531 8.280 -1.292 0.000 0.554 35 N N 0.762 119.106 118.700 -0.593 0.000 2.697 35 N HA 0.028 4.657 4.740 -0.185 0.000 0.253 35 N C -1.890 173.561 175.510 -0.100 0.000 1.604 35 N CA 0.144 53.042 53.050 -0.253 0.000 0.772 35 N CB 0.544 38.962 38.487 -0.114 0.000 1.267 35 N HN 0.487 8.283 8.380 -0.975 0.000 0.510 36 Y N 0.401 120.753 120.300 0.088 0.000 2.393 36 Y HA 0.309 4.912 4.550 0.088 0.000 0.341 36 Y C -0.649 175.306 175.900 0.091 0.000 0.988 36 Y CA -1.685 56.475 58.100 0.100 0.000 1.078 36 Y CB 1.813 40.358 38.460 0.141 0.000 1.203 36 Y HN -0.278 7.900 8.280 -0.170 0.000 0.453 37 L N 4.529 125.891 121.223 0.231 0.000 2.343 37 L HA 0.330 4.753 4.340 0.140 0.000 0.278 37 L C -0.957 175.992 176.870 0.132 0.000 0.996 37 L CA -0.264 54.665 54.840 0.148 0.000 0.831 37 L CB 0.872 42.991 42.059 0.100 0.000 1.232 37 L HN 0.218 8.585 8.230 0.229 0.000 0.413 38 C N 2.665 122.041 119.300 0.127 0.000 2.582 38 C HA 0.141 4.649 4.460 0.080 0.000 0.279 38 C C -0.202 174.849 174.990 0.102 0.000 1.300 38 C CA -0.255 58.824 59.018 0.102 0.000 0.858 38 C CB -0.386 27.413 27.740 0.098 0.000 1.839 38 C HN 0.608 8.919 8.230 0.136 0.000 0.726 39 A N -0.655 122.220 122.820 0.091 0.000 2.220 39 A HA 0.224 4.597 4.320 0.089 0.000 0.211 39 A C 0.196 177.815 177.584 0.058 0.000 1.176 39 A CA 1.318 53.404 52.037 0.080 0.000 0.834 39 A CB 0.219 19.264 19.000 0.075 0.000 0.868 39 A HN 0.023 8.225 8.150 0.087 0.000 0.488 40 G N -4.344 104.487 108.800 0.052 0.000 4.956 40 G HA2 0.096 4.078 3.960 0.037 0.000 0.263 40 G HA3 0.096 4.077 3.960 0.036 0.000 0.263 40 G C -0.358 174.564 174.900 0.036 0.000 0.958 40 G CA 0.025 45.148 45.100 0.040 0.000 0.749 40 G HN -0.243 8.033 8.290 0.057 0.047 0.356 41 R N -1.263 119.262 120.500 0.041 0.000 2.096 41 R HA 0.117 4.475 4.340 0.030 0.000 0.130 41 R C 0.090 176.411 176.300 0.036 0.000 1.990 41 R CA -0.629 55.492 56.100 0.036 0.000 1.660 41 R CB 0.733 31.055 30.300 0.038 0.000 1.387 41 R HN -0.508 7.792 8.270 0.050 0.000 0.482 42 N N 0.290 119.015 118.700 0.042 0.000 2.725 42 N HA -0.301 4.467 4.740 0.048 0.000 0.256 42 N C -0.980 174.547 175.510 0.029 0.000 1.087 42 N CA 0.379 53.453 53.050 0.040 0.000 0.690 42 N CB -1.073 37.439 38.487 0.041 0.000 0.891 42 N HN 0.251 8.660 8.380 0.048 0.000 0.553 43 D N -2.043 118.373 120.400 0.027 0.000 2.856 43 D HA 0.058 4.708 4.640 0.017 0.000 0.283 43 D C 0.717 177.026 176.300 0.015 0.000 1.051 43 D CA 0.527 54.538 54.000 0.019 0.000 0.965 43 D CB -0.068 40.743 40.800 0.017 0.000 1.201 43 D HN 0.417 8.806 8.370 0.031 0.000 0.474 44 C N 1.007 120.317 119.300 0.016 0.000 2.665 44 C HA 0.014 4.478 4.460 0.007 0.000 0.416 44 C C 0.050 175.043 174.990 0.005 0.000 1.305 44 C CA -1.177 57.846 59.018 0.009 0.000 1.903 44 C CB 0.161 27.906 27.740 0.009 0.000 2.704 44 C HN -0.009 8.233 8.230 0.021 0.000 0.629 45 I N 2.364 122.932 120.570 -0.002 0.000 2.385 45 I HA 0.043 4.210 4.170 -0.004 0.000 0.294 45 I C -0.976 175.131 176.117 -0.015 0.000 0.988 45 I CA -1.273 60.023 61.300 -0.007 0.000 1.265 45 I CB 0.995 38.991 38.000 -0.008 0.000 1.388 45 I HN 0.025 8.234 8.210 -0.003 0.000 0.480 46 I N 7.004 127.561 120.570 -0.021 0.000 2.330 46 I HA 0.057 4.201 4.170 -0.044 0.000 0.289 46 I C -1.260 174.834 176.117 -0.039 0.000 1.001 46 I CA -1.691 59.587 61.300 -0.038 0.000 1.193 46 I CB 1.172 39.145 38.000 -0.043 0.000 1.345 46 I HN 0.249 8.450 8.210 -0.015 0.000 0.461 47 D N 4.881 125.256 120.400 -0.043 0.000 3.009 47 D HA 0.140 4.742 4.640 -0.039 0.015 0.318 47 D C -0.428 175.844 176.300 -0.046 0.000 1.273 47 D CA -1.135 52.842 54.000 -0.039 0.000 1.001 47 D CB 1.279 42.062 40.800 -0.027 0.000 1.411 47 D HN -0.040 8.302 8.370 -0.047 0.000 0.577 48 K N -1.290 119.087 120.400 -0.037 0.000 2.442 48 K HA -0.256 4.105 4.320 -0.043 -0.067 0.198 48 K C -0.182 176.396 176.600 -0.037 0.000 1.044 48 K CA 2.479 58.744 56.287 -0.037 0.000 0.948 48 K CB 0.137 32.620 32.500 -0.028 0.000 0.762 48 K HN 0.239 8.470 8.250 -0.031 0.000 0.472 49 I N -2.392 118.157 120.570 -0.034 0.000 3.739 49 I HA 0.093 4.245 4.170 -0.030 0.000 0.272 49 I C 1.525 177.622 176.117 -0.034 0.000 1.167 49 I CA 0.955 62.237 61.300 -0.030 0.000 1.386 49 I CB 0.345 38.331 38.000 -0.022 0.000 1.490 49 I HN -0.818 7.305 8.210 -0.034 0.067 0.452 50 R N 0.303 120.783 120.500 -0.034 0.000 2.323 50 R HA -0.101 4.223 4.340 -0.027 0.000 0.198 50 R C 1.917 178.190 176.300 -0.045 0.000 0.988 50 R CA 2.146 58.226 56.100 -0.032 0.000 1.041 50 R CB -0.563 29.723 30.300 -0.024 0.000 0.926 50 R HN 0.220 8.471 8.270 -0.031 0.000 0.476 51 R N -0.369 120.092 120.500 -0.065 0.000 2.276 51 R HA -0.040 4.242 4.340 -0.096 0.000 0.203 51 R C 0.420 176.660 176.300 -0.101 0.000 1.017 51 R CA 1.696 57.736 56.100 -0.100 0.000 1.010 51 R CB -1.081 29.135 30.300 -0.140 0.000 0.900 51 R HN -0.649 7.516 8.270 -0.061 0.068 0.469 52 K N -1.038 119.321 120.400 -0.068 0.000 2.418 52 K HA -0.089 4.193 4.320 -0.063 0.000 0.195 52 K C 1.122 177.702 176.600 -0.034 0.000 1.035 52 K CA 1.625 57.881 56.287 -0.052 0.000 1.003 52 K CB -0.377 32.102 32.500 -0.036 0.000 0.793 52 K HN -0.720 7.451 8.250 -0.056 0.046 0.494 53 N N -1.901 116.780 118.700 -0.031 0.000 2.395 53 N HA -0.069 4.666 4.740 -0.008 0.000 0.175 53 N C -0.769 174.736 175.510 -0.009 0.000 1.029 53 N CA 1.004 54.045 53.050 -0.014 0.000 0.897 53 N CB 0.972 39.453 38.487 -0.011 0.000 0.991 53 N HN -0.485 7.702 8.380 -0.039 0.170 0.441 54 C N -0.426 118.858 119.300 -0.027 0.000 2.947 54 C HA 0.399 4.865 4.460 0.010 0.000 0.401 54 C C -2.782 172.163 174.990 -0.075 0.000 1.019 54 C CA -2.160 56.848 59.018 -0.016 0.000 1.230 54 C CB 2.174 29.919 27.740 0.007 0.000 1.644 54 C HN -0.508 7.589 8.230 -0.049 0.104 0.523 55 P HA 0.239 4.441 4.420 -0.363 0.000 0.266 55 P C -1.787 175.372 177.300 -0.236 0.000 1.561 55 P CA -0.003 62.922 63.100 -0.290 0.000 1.089 55 P CB 0.014 31.496 31.700 -0.363 0.000 1.534 56 A N -1.937 120.896 122.820 0.021 0.000 1.944 56 A HA 0.120 4.627 4.320 0.312 0.000 0.207 56 A C 1.402 179.118 177.584 0.221 0.000 1.265 56 A CA 1.879 54.042 52.037 0.210 0.000 0.712 56 A CB 0.589 19.734 19.000 0.241 0.000 0.915 56 A HN -0.589 7.513 8.150 0.031 0.066 0.470 57 C N -1.473 117.901 119.300 0.123 0.000 2.411 57 C HA -0.317 4.208 4.460 0.109 0.000 0.279 57 C C 2.228 177.281 174.990 0.104 0.000 1.288 57 C CA 3.282 62.358 59.018 0.096 0.000 1.764 57 C CB -1.686 26.081 27.740 0.044 0.000 1.974 57 C HN -0.583 7.696 8.230 0.082 0.000 0.498 58 R N -2.360 118.195 120.500 0.092 0.000 2.120 58 R HA -0.349 4.018 4.340 0.044 0.000 0.234 58 R C 2.031 178.558 176.300 0.379 0.000 1.123 58 R CA 3.386 59.548 56.100 0.103 0.000 0.975 58 R CB -0.565 29.619 30.300 -0.194 0.000 0.866 58 R HN 0.229 8.503 8.270 0.033 0.015 0.446 59 Y N 0.616 121.124 120.300 0.348 0.000 2.286 59 Y HA -0.108 4.680 4.550 0.395 0.000 0.293 59 Y C 1.721 177.731 175.900 0.183 0.000 1.124 59 Y CA 1.805 60.090 58.100 0.308 0.000 1.178 59 Y CB 0.176 38.765 38.460 0.215 0.000 1.010 59 Y HN -0.468 7.986 8.280 0.514 0.134 0.536 60 R N -2.097 118.457 120.500 0.092 0.000 2.090 60 R HA -0.400 3.857 4.340 -0.137 0.000 0.228 60 R C 2.143 178.426 176.300 -0.028 0.000 1.110 60 R CA 3.625 59.711 56.100 -0.023 0.000 0.973 60 R CB -0.195 30.128 30.300 0.038 0.000 0.869 60 R HN -0.702 7.629 8.270 0.218 0.070 0.440 61 K N 0.641 121.054 120.400 0.021 0.000 2.031 61 K HA -0.125 4.191 4.320 -0.007 0.000 0.205 61 K C 2.245 178.834 176.600 -0.018 0.000 1.049 61 K CA 2.827 59.118 56.287 0.006 0.000 0.939 61 K CB -0.009 32.503 32.500 0.019 0.000 0.717 61 K HN 0.177 8.367 8.250 0.068 0.101 0.438 62 C N -2.289 117.009 119.300 -0.004 0.000 2.422 62 C HA -0.220 4.199 4.460 -0.068 0.000 0.279 62 C C 1.667 176.564 174.990 -0.155 0.000 1.305 62 C CA 2.684 61.660 59.018 -0.070 0.000 1.757 62 C CB -0.729 26.991 27.740 -0.033 0.000 1.962 62 C HN -0.408 7.861 8.230 0.065 0.000 0.499 63 L N 0.284 121.421 121.223 -0.144 0.000 2.093 63 L HA -0.288 3.965 4.340 -0.144 0.000 0.208 63 L C 2.451 179.265 176.870 -0.094 0.000 1.085 63 L CA 2.380 57.134 54.840 -0.143 0.000 0.755 63 L CB -0.331 41.604 42.059 -0.206 0.000 0.904 63 L HN -0.718 7.434 8.230 -0.129 0.000 0.435 64 Q N -2.235 117.520 119.800 -0.074 0.000 2.167 64 Q HA -0.300 4.013 4.340 -0.045 0.000 0.202 64 Q C 1.615 177.588 176.000 -0.046 0.000 0.970 64 Q CA 2.263 58.037 55.803 -0.049 0.000 0.855 64 Q CB -0.019 28.698 28.738 -0.035 0.000 0.911 64 Q HN -0.595 7.631 8.270 -0.073 0.000 0.438 65 A N -3.199 119.587 122.820 -0.057 0.000 1.969 65 A HA -0.084 4.211 4.320 -0.041 0.000 0.218 65 A C 0.511 178.062 177.584 -0.056 0.000 1.169 65 A CA 1.035 53.040 52.037 -0.054 0.000 0.635 65 A CB 0.438 19.402 19.000 -0.061 0.000 0.810 65 A HN -0.427 7.582 8.150 -0.065 0.103 0.445 66 G N -3.464 105.293 108.800 -0.070 0.000 2.148 66 G HA2 -0.169 3.766 3.960 -0.042 0.000 0.120 66 G HA3 -0.169 3.768 3.960 -0.038 0.000 0.120 66 G C -0.507 174.352 174.900 -0.069 0.000 1.034 66 G CA -0.660 44.408 45.100 -0.053 0.000 0.710 66 G HN -0.738 7.377 8.290 -0.088 0.122 0.495 67 M N 1.117 120.623 119.600 -0.158 0.000 2.245 67 M HA -0.016 4.358 4.480 -0.177 0.000 0.344 67 M C -1.460 174.791 176.300 -0.083 0.000 1.170 67 M CA 0.640 55.768 55.300 -0.287 0.000 1.135 67 M CB 0.302 32.382 32.600 -0.868 0.000 1.574 67 M HN -0.462 7.718 8.290 -0.183 0.000 0.452 68 N N 0.718 119.492 118.700 0.123 0.000 2.554 68 N HA 0.071 5.112 4.740 0.501 0.000 0.271 68 N C -1.577 174.150 175.510 0.361 0.000 1.081 68 N CA -0.279 52.955 53.050 0.307 0.000 0.994 68 N CB 3.762 42.341 38.487 0.154 0.000 1.641 68 N HN 0.079 8.622 8.380 0.136 -0.081 0.511 69 L N 1.667 123.068 121.223 0.296 0.000 2.645 69 L HA 0.206 4.531 4.340 -0.024 0.000 0.234 69 L C -1.230 175.658 176.870 0.030 0.000 1.165 69 L CA 0.527 55.351 54.840 -0.026 0.000 0.944 69 L CB -0.246 41.557 42.059 -0.426 0.000 1.149 69 L HN 0.371 8.768 8.230 0.278 0.000 0.446 70 E N -2.338 117.922 120.200 0.100 0.000 3.554 70 E HA 0.074 4.478 4.350 0.090 0.000 0.286 70 E C -1.996 174.659 176.600 0.092 0.000 1.173 70 E CA -0.315 56.133 56.400 0.080 0.000 1.117 70 E CB 0.294 30.018 29.700 0.040 0.000 1.323 70 E HN -0.068 8.227 8.360 0.143 0.151 0.394 71 A N 0.312 123.206 122.820 0.122 0.000 3.774 71 A HA 0.139 4.504 4.320 0.076 0.000 0.171 71 A C -0.999 176.627 177.584 0.070 0.000 1.655 71 A CA -0.061 52.035 52.037 0.097 0.000 1.543 71 A CB 1.841 20.911 19.000 0.117 0.000 1.659 71 A HN 0.145 8.394 8.150 0.164 0.000 0.636 72 R N 0.000 120.531 120.500 0.052 0.000 2.786 72 R HA 0.000 4.360 4.340 0.034 0.000 0.208 72 R CA 0.000 56.117 56.100 0.029 0.000 0.921 72 R CB 0.000 30.312 30.300 0.020 0.000 0.687 72 R HN 0.000 8.301 8.270 0.052 0.000 0.535