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 1rpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFGDDG ENL 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 4.489 4.480 0.016 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 T N -2.434 112.131 114.554 0.017 0.000 6.157 2 T HA -0.454 3.975 4.350 0.014 -0.071 0.281 2 T C -0.977 173.712 174.700 -0.018 0.000 2.039 2 T CA 2.405 64.509 62.100 0.007 0.000 3.312 2 T CB -1.882 66.993 68.868 0.011 0.000 1.589 2 T HN 0.264 8.884 8.240 0.034 -0.360 1.129 3 K N -0.268 120.115 120.400 -0.027 0.000 2.558 3 K HA 0.005 4.303 4.320 -0.037 0.000 0.191 3 K C 0.902 177.450 176.600 -0.086 0.000 1.085 3 K CA 1.119 57.380 56.287 -0.044 0.000 1.163 3 K CB 0.381 32.863 32.500 -0.030 0.000 1.559 3 K HN -0.717 7.614 8.250 -0.015 -0.090 0.466 4 Q N -2.295 117.446 119.800 -0.098 0.000 2.226 4 Q HA -0.272 3.984 4.340 -0.140 0.000 0.204 4 Q C 1.675 177.480 176.000 -0.325 0.000 0.975 4 Q CA 3.064 58.772 55.803 -0.159 0.000 0.866 4 Q CB -0.898 27.768 28.738 -0.119 0.000 0.915 4 Q HN 0.474 8.704 8.270 -0.067 0.000 0.440 5 E N 0.606 120.614 120.200 -0.320 0.000 2.085 5 E HA -0.272 3.198 4.350 -1.467 0.000 0.194 5 E C 2.061 178.319 176.600 -0.570 0.000 0.994 5 E CA 2.324 58.339 56.400 -0.643 0.000 0.801 5 E CB -1.512 28.167 29.700 -0.035 0.000 0.743 5 E HN 0.339 8.570 8.360 -0.163 0.031 0.453 6 K N -1.089 119.168 120.400 -0.239 0.000 2.228 6 K HA -0.104 4.165 4.320 -0.084 0.000 0.202 6 K C 2.382 178.899 176.600 -0.138 0.000 1.051 6 K CA 2.210 58.422 56.287 -0.125 0.000 0.960 6 K CB -0.350 32.123 32.500 -0.046 0.000 0.743 6 K HN -0.364 7.672 8.250 -0.171 0.112 0.458 7 T N 2.455 116.899 114.554 -0.182 0.000 2.708 7 T HA -0.386 3.913 4.350 -0.085 0.000 0.266 7 T C 1.684 176.299 174.700 -0.142 0.000 1.037 7 T CA 4.458 66.477 62.100 -0.135 0.000 1.146 7 T CB -0.371 68.417 68.868 -0.133 0.000 0.865 7 T HN -0.527 7.441 8.240 -0.210 0.146 0.435 8 A N 1.322 123.973 122.820 -0.281 0.000 1.902 8 A HA -0.201 4.068 4.320 -0.086 0.000 0.217 8 A C 1.827 179.384 177.584 -0.045 0.000 1.181 8 A CA 3.015 54.933 52.037 -0.198 0.000 0.623 8 A CB -0.913 17.849 19.000 -0.396 0.000 0.818 8 A HN -0.032 7.854 8.150 -0.439 0.000 0.443 9 L N -2.380 118.789 121.223 -0.089 0.000 2.191 9 L HA -0.297 4.141 4.340 0.162 0.000 0.212 9 L C 2.021 179.027 176.870 0.228 0.000 1.103 9 L CA 2.782 57.686 54.840 0.108 0.000 0.769 9 L CB -0.234 41.863 42.059 0.062 0.000 0.908 9 L HN -0.354 7.631 8.230 -0.297 0.068 0.438 10 N N -0.006 118.762 118.700 0.112 0.000 2.300 10 N HA -0.182 4.656 4.740 0.163 0.000 0.179 10 N C 2.200 177.801 175.510 0.151 0.000 1.016 10 N CA 2.612 55.734 53.050 0.121 0.000 0.876 10 N CB -0.442 38.065 38.487 0.034 0.000 0.979 10 N HN 0.229 8.367 8.380 0.020 0.254 0.432 11 M N 0.021 119.697 119.600 0.125 0.000 2.099 11 M HA -0.247 4.364 4.480 0.217 0.000 0.262 11 M C 1.812 178.234 176.300 0.204 0.000 1.067 11 M CA 2.513 57.916 55.300 0.171 0.000 1.124 11 M CB -1.179 31.488 32.600 0.112 0.000 1.353 11 M HN 0.004 8.214 8.290 0.075 0.124 0.410 12 A N -1.331 121.609 122.820 0.200 0.000 1.902 12 A HA -0.337 4.065 4.320 0.136 0.000 0.217 12 A C 1.979 179.657 177.584 0.157 0.000 1.181 12 A CA 3.364 55.523 52.037 0.203 0.000 0.623 12 A CB -0.921 18.250 19.000 0.285 0.000 0.818 12 A HN 0.026 8.293 8.150 0.195 0.000 0.443 13 R N -1.404 119.214 120.500 0.196 0.000 2.120 13 R HA -0.288 3.799 4.340 -0.421 0.000 0.234 13 R C 2.218 178.500 176.300 -0.030 0.000 1.123 13 R CA 2.877 58.895 56.100 -0.137 0.000 0.975 13 R CB -0.020 30.181 30.300 -0.165 0.000 0.866 13 R HN -0.534 7.931 8.270 0.331 0.004 0.446 14 F N 1.123 121.040 119.950 -0.054 0.000 2.163 14 F HA -0.178 4.313 4.527 -0.061 0.000 0.297 14 F C 1.524 177.291 175.800 -0.055 0.000 1.094 14 F CA 1.617 59.587 58.000 -0.049 0.000 1.290 14 F CB 0.112 39.100 39.000 -0.021 0.000 1.017 14 F HN -0.017 8.200 8.300 0.248 0.232 0.483 15 I N -0.676 119.750 120.570 -0.240 0.000 2.286 15 I HA -0.655 3.162 4.170 -0.588 0.000 0.248 15 I C 1.593 177.504 176.117 -0.343 0.000 1.115 15 I CA 4.187 65.272 61.300 -0.358 0.000 1.392 15 I CB -0.518 37.403 38.000 -0.131 0.000 1.065 15 I HN 0.367 8.585 8.210 0.014 0.000 0.418 16 R N 0.142 120.469 120.500 -0.288 0.000 2.083 16 R HA -0.449 3.619 4.340 -0.453 0.000 0.237 16 R C 1.954 178.039 176.300 -0.359 0.000 1.137 16 R CA 4.058 59.913 56.100 -0.409 0.000 0.951 16 R CB -0.165 29.872 30.300 -0.438 0.000 0.851 16 R HN -0.221 7.839 8.270 -0.208 0.085 0.434 17 S N 0.428 115.960 115.700 -0.280 0.000 2.370 17 S HA -0.409 4.008 4.470 -0.088 0.000 0.226 17 S C 2.067 176.527 174.600 -0.232 0.000 1.033 17 S CA 4.274 62.366 58.200 -0.180 0.000 1.011 17 S CB -0.365 62.784 63.200 -0.085 0.000 0.852 17 S HN -0.423 7.653 8.310 -0.265 0.075 0.457 18 Q N 0.847 120.380 119.800 -0.445 0.000 2.124 18 Q HA -0.342 3.838 4.340 -0.267 0.000 0.202 18 Q C 2.755 178.643 176.000 -0.186 0.000 0.977 18 Q CA 3.247 58.836 55.803 -0.357 0.000 0.850 18 Q CB 0.051 28.496 28.738 -0.489 0.000 0.901 18 Q HN 0.077 7.874 8.270 -0.653 0.082 0.429 19 T N 2.203 116.647 114.554 -0.182 0.000 2.867 19 T HA -0.318 3.991 4.350 -0.069 0.000 0.268 19 T C 1.677 176.392 174.700 0.025 0.000 1.057 19 T CA 5.123 67.176 62.100 -0.078 0.000 1.136 19 T CB -0.420 68.384 68.868 -0.106 0.000 0.874 19 T HN 0.190 8.189 8.240 -0.257 0.087 0.466 20 L N 2.518 123.771 121.223 0.050 0.000 1.988 20 L HA -0.179 4.260 4.340 0.165 0.000 0.207 20 L C 1.402 178.286 176.870 0.024 0.000 1.071 20 L CA 3.519 58.425 54.840 0.110 0.000 0.744 20 L CB -1.111 41.023 42.059 0.125 0.000 0.893 20 L HN 0.082 8.151 8.230 -0.036 0.139 0.433 21 T N 0.909 115.459 114.554 -0.006 0.000 2.897 21 T HA -0.393 4.291 4.350 -0.002 -0.335 0.271 21 T C 2.113 176.804 174.700 -0.015 0.000 1.084 21 T CA 4.707 66.801 62.100 -0.010 0.000 1.123 21 T CB -0.490 68.369 68.868 -0.015 0.000 0.865 21 T HN 0.041 8.268 8.240 -0.023 0.000 0.496 22 L N 1.849 123.058 121.223 -0.023 0.000 2.072 22 L HA -0.103 4.224 4.340 -0.021 0.000 0.205 22 L C 0.856 177.719 176.870 -0.012 0.000 1.079 22 L CA 3.007 57.834 54.840 -0.022 0.000 0.752 22 L CB -0.392 41.648 42.059 -0.032 0.000 0.906 22 L HN -0.029 8.004 8.230 -0.029 0.179 0.436 23 L N -0.519 120.702 121.223 -0.004 0.000 2.021 23 L HA -0.502 3.832 4.340 -0.010 0.000 0.215 23 L C 1.716 178.579 176.870 -0.011 0.000 1.074 23 L CA 3.703 58.538 54.840 -0.008 0.000 0.760 23 L CB -1.091 40.963 42.059 -0.008 0.000 0.889 23 L HN 0.117 8.162 8.230 0.005 0.188 0.433 24 E N -1.349 118.845 120.200 -0.009 0.000 2.013 24 E HA -0.499 3.844 4.350 -0.011 0.000 0.202 24 E C 2.511 179.106 176.600 -0.008 0.000 1.018 24 E CA 3.438 59.833 56.400 -0.009 0.000 0.834 24 E CB -0.415 29.281 29.700 -0.006 0.000 0.770 24 E HN -0.350 8.011 8.360 -0.006 -0.005 0.459 25 K N -1.847 118.549 120.400 -0.007 0.000 2.113 25 K HA -0.288 4.226 4.320 -0.005 -0.197 0.208 25 K C 2.800 179.395 176.600 -0.007 0.000 1.047 25 K CA 2.238 58.521 56.287 -0.006 0.000 0.928 25 K CB -0.531 31.966 32.500 -0.006 0.000 0.716 25 K HN -0.532 7.714 8.250 -0.007 0.000 0.446 26 L N -0.854 120.364 121.223 -0.009 0.000 2.093 26 L HA -0.280 4.054 4.340 -0.009 0.000 0.208 26 L C 1.867 178.732 176.870 -0.010 0.000 1.085 26 L CA 3.046 57.880 54.840 -0.010 0.000 0.755 26 L CB -0.654 41.398 42.059 -0.012 0.000 0.904 26 L HN 0.385 8.511 8.230 -0.010 0.098 0.435 27 N N -0.570 118.124 118.700 -0.011 0.000 2.309 27 N HA -0.332 4.402 4.740 -0.011 0.000 0.182 27 N C 2.727 178.232 175.510 -0.008 0.000 1.018 27 N CA 3.144 56.188 53.050 -0.011 0.000 0.876 27 N CB -0.113 38.367 38.487 -0.012 0.000 0.972 27 N HN 0.121 8.396 8.380 -0.011 0.098 0.434 28 E N 0.784 120.979 120.200 -0.007 0.000 2.077 28 E HA -0.259 4.087 4.350 -0.005 0.000 0.193 28 E C 1.166 177.763 176.600 -0.005 0.000 0.989 28 E CA 2.480 58.877 56.400 -0.006 0.000 0.800 28 E CB 0.053 29.751 29.700 -0.004 0.000 0.746 28 E HN -0.339 7.882 8.360 -0.007 0.134 0.452 29 L N -2.376 118.844 121.223 -0.006 0.000 2.805 29 L HA 0.089 4.426 4.340 -0.004 0.000 0.237 29 L C -1.132 175.735 176.870 -0.006 0.000 1.252 29 L CA -0.671 54.166 54.840 -0.005 0.000 1.064 29 L CB -0.987 41.069 42.059 -0.005 0.000 1.361 29 L HN -0.659 7.469 8.230 -0.006 0.098 0.474 30 D N -3.556 116.840 120.400 -0.006 0.000 2.739 30 D HA -0.407 4.229 4.640 -0.008 0.000 0.230 30 D C -0.226 176.069 176.300 -0.008 0.000 1.167 30 D CA 1.648 55.644 54.000 -0.007 0.000 0.640 30 D CB -1.947 38.849 40.800 -0.006 0.000 1.045 30 D HN -0.422 7.762 8.370 -0.006 0.182 0.421 31 A N -0.528 122.287 122.820 -0.009 0.000 3.168 31 A HA 0.088 4.403 4.320 -0.008 0.000 0.260 31 A C -0.488 177.090 177.584 -0.011 0.000 1.598 31 A CA -1.260 50.772 52.037 -0.009 0.000 1.285 31 A CB -1.160 17.835 19.000 -0.009 0.000 1.149 31 A HN 0.048 8.170 8.150 -0.009 0.023 0.630 32 D N 1.835 122.228 120.400 -0.011 0.000 2.133 32 D HA -0.474 4.157 4.640 -0.014 0.000 0.195 32 D C 1.214 177.506 176.300 -0.014 0.000 0.997 32 D CA 3.619 57.611 54.000 -0.013 0.000 0.840 32 D CB -0.578 40.215 40.800 -0.011 0.000 0.947 32 D HN 0.029 8.316 8.370 -0.010 0.078 0.452 33 E N 0.365 120.557 120.200 -0.012 0.000 2.013 33 E HA -0.483 3.859 4.350 -0.013 0.000 0.202 33 E C 1.839 178.430 176.600 -0.015 0.000 1.018 33 E CA 3.456 59.848 56.400 -0.013 0.000 0.834 33 E CB -0.662 29.032 29.700 -0.010 0.000 0.770 33 E HN 0.412 8.757 8.360 -0.011 0.008 0.459 34 Q N 0.191 119.983 119.800 -0.014 0.000 2.297 34 Q HA -0.278 4.052 4.340 -0.017 0.000 0.208 34 Q C 2.194 178.183 176.000 -0.018 0.000 0.981 34 Q CA 2.457 58.251 55.803 -0.016 0.000 0.876 34 Q CB -0.568 28.162 28.738 -0.013 0.000 0.921 34 Q HN 0.340 8.602 8.270 -0.012 0.000 0.446 35 A N 0.129 122.938 122.820 -0.018 0.000 1.898 35 A HA -0.344 3.964 4.320 -0.019 0.000 0.216 35 A C 1.327 178.896 177.584 -0.025 0.000 1.181 35 A CA 3.210 55.235 52.037 -0.020 0.000 0.620 35 A CB -0.782 18.206 19.000 -0.020 0.000 0.819 35 A HN 0.263 8.245 8.150 -0.016 0.158 0.442 36 D N -0.629 119.756 120.400 -0.025 0.000 2.084 36 D HA -0.278 4.343 4.640 -0.032 0.000 0.194 36 D C 2.105 178.383 176.300 -0.038 0.000 0.990 36 D CA 3.277 57.258 54.000 -0.030 0.000 0.826 36 D CB 0.078 40.862 40.800 -0.027 0.000 0.971 36 D HN -0.338 7.939 8.370 -0.022 0.080 0.453 37 I N -0.890 119.658 120.570 -0.035 0.000 2.315 37 I HA -0.422 3.714 4.170 -0.058 0.000 0.251 37 I C 2.164 178.252 176.117 -0.047 0.000 1.125 37 I CA 2.877 64.150 61.300 -0.045 0.000 1.392 37 I CB -1.491 36.490 38.000 -0.032 0.000 1.065 37 I HN -0.336 7.857 8.210 -0.029 0.000 0.424 38 C N 0.546 119.827 119.300 -0.031 0.000 2.440 38 C HA -0.420 4.027 4.460 -0.021 0.000 0.278 38 C C 2.153 177.143 174.990 0.000 0.000 1.295 38 C CA 4.230 63.237 59.018 -0.017 0.000 1.738 38 C CB -0.808 26.926 27.740 -0.010 0.000 1.987 38 C HN 0.138 8.121 8.230 -0.028 0.231 0.492 39 E N 0.930 121.121 120.200 -0.015 0.000 2.106 39 E HA -0.216 4.158 4.350 0.039 0.000 0.192 39 E C 2.505 179.097 176.600 -0.014 0.000 0.984 39 E CA 2.988 59.384 56.400 -0.006 0.000 0.806 39 E CB -0.583 29.089 29.700 -0.047 0.000 0.750 39 E HN 0.015 8.263 8.360 -0.028 0.096 0.458 40 S N 1.117 116.769 115.700 -0.079 0.000 2.399 40 S HA -0.268 4.095 4.470 -0.179 0.000 0.231 40 S C 2.047 176.480 174.600 -0.279 0.000 1.022 40 S CA 3.767 61.845 58.200 -0.202 0.000 0.983 40 S CB -0.189 62.881 63.200 -0.216 0.000 0.803 40 S HN 0.109 8.294 8.310 -0.071 0.082 0.480 41 L N 2.029 123.173 121.223 -0.132 0.000 2.156 41 L HA -0.238 4.041 4.340 -0.102 0.000 0.208 41 L C 0.939 177.807 176.870 -0.004 0.000 1.095 41 L CA 1.927 56.723 54.840 -0.073 0.000 0.770 41 L CB -0.240 41.795 42.059 -0.040 0.000 0.914 41 L HN -0.222 7.830 8.230 -0.086 0.127 0.439 42 H N 0.197 119.231 119.070 -0.060 0.000 2.321 42 H HA -0.453 4.080 4.556 -0.038 0.000 0.300 42 H C 1.703 177.036 175.328 0.007 0.000 1.087 42 H CA 4.674 60.702 56.048 -0.034 0.000 1.319 42 H CB 0.333 30.070 29.762 -0.042 0.000 1.379 42 H HN 0.320 8.412 8.280 0.082 0.237 0.501 43 D N -1.548 118.971 120.400 0.198 0.000 2.084 43 D HA -0.322 4.458 4.640 0.234 0.000 0.194 43 D C 2.531 178.981 176.300 0.250 0.000 0.990 43 D CA 3.416 57.541 54.000 0.207 0.000 0.826 43 D CB 0.064 40.973 40.800 0.182 0.000 0.971 43 D HN 0.019 8.478 8.370 0.149 0.000 0.453 44 H N -0.777 118.316 119.070 0.038 0.000 2.489 44 H HA -0.186 4.387 4.556 0.030 0.000 0.293 44 H C 2.387 177.720 175.328 0.008 0.000 1.066 44 H CA 1.606 57.667 56.048 0.022 0.000 1.305 44 H CB -0.762 29.009 29.762 0.015 0.000 1.386 44 H HN -0.091 8.270 8.280 0.135 0.000 0.551 45 A N -0.896 121.981 122.820 0.095 0.000 1.968 45 A HA -0.252 4.087 4.320 0.031 0.000 0.217 45 A C 1.726 179.331 177.584 0.035 0.000 1.169 45 A CA 3.291 55.330 52.037 0.003 0.000 0.638 45 A CB -0.738 18.176 19.000 -0.143 0.000 0.812 45 A HN 0.243 8.190 8.150 0.076 0.248 0.446 46 D N -1.702 118.726 120.400 0.047 0.000 2.194 46 D HA -0.187 4.551 4.640 0.165 0.000 0.204 46 D C 1.979 178.370 176.300 0.152 0.000 0.964 46 D CA 2.690 56.766 54.000 0.126 0.000 0.846 46 D CB -0.107 40.770 40.800 0.128 0.000 0.962 46 D HN -0.578 7.690 8.370 0.043 0.128 0.490 47 E N -0.032 120.231 120.200 0.106 0.000 2.130 47 E HA -0.365 4.013 4.350 0.047 0.000 0.196 47 E C 2.242 178.869 176.600 0.046 0.000 0.998 47 E CA 2.973 59.400 56.400 0.046 0.000 0.806 47 E CB -0.392 29.282 29.700 -0.044 0.000 0.738 47 E HN 0.130 8.349 8.360 0.122 0.215 0.459 48 L N -0.473 120.793 121.223 0.070 0.000 2.027 48 L HA -0.295 4.068 4.340 0.038 0.000 0.206 48 L C 1.579 178.515 176.870 0.109 0.000 1.074 48 L CA 2.806 57.691 54.840 0.074 0.000 0.745 48 L CB -0.380 41.729 42.059 0.084 0.000 0.898 48 L HN -0.454 7.734 8.230 0.080 0.090 0.433 49 Y N -0.277 120.041 120.300 0.030 0.000 2.049 49 Y HA -0.499 4.091 4.550 0.066 0.000 0.277 49 Y C 1.491 177.420 175.900 0.048 0.000 1.143 49 Y CA 3.865 61.992 58.100 0.045 0.000 1.115 49 Y CB -0.070 38.407 38.460 0.029 0.000 0.975 49 Y HN -0.357 7.999 8.280 0.241 0.069 0.487 50 R N -2.677 117.838 120.500 0.024 0.000 2.117 50 R HA -0.523 3.699 4.340 -0.197 0.000 0.243 50 R C 2.452 178.675 176.300 -0.128 0.000 1.143 50 R CA 3.472 59.523 56.100 -0.083 0.000 0.968 50 R CB -0.857 29.473 30.300 0.050 0.000 0.863 50 R HN 0.507 8.978 8.270 0.245 -0.054 0.444 51 S N 1.438 117.093 115.700 -0.075 0.000 2.402 51 S HA -0.192 4.223 4.470 -0.091 0.000 0.229 51 S C 1.873 176.398 174.600 -0.126 0.000 1.021 51 S CA 3.546 61.693 58.200 -0.087 0.000 0.974 51 S CB -0.228 62.939 63.200 -0.056 0.000 0.800 51 S HN -0.463 7.826 8.310 -0.025 0.005 0.484 52 C N 1.197 120.434 119.300 -0.105 0.000 2.432 52 C HA -0.265 4.165 4.460 -0.051 0.000 0.282 52 C C 1.032 175.975 174.990 -0.078 0.000 1.388 52 C CA 4.701 63.708 59.018 -0.018 0.000 1.777 52 C CB -0.276 27.534 27.740 0.118 0.000 1.882 52 C HN 0.170 8.119 8.230 -0.094 0.224 0.520 53 L N 0.577 121.661 121.223 -0.232 0.000 2.375 53 L HA 0.011 4.284 4.340 -0.112 0.000 0.215 53 L C 0.225 177.013 176.870 -0.136 0.000 1.108 53 L CA 1.422 56.143 54.840 -0.199 0.000 0.830 53 L CB -0.084 41.796 42.059 -0.299 0.000 0.959 53 L HN 0.108 7.989 8.230 -0.295 0.172 0.457 54 A N -1.330 121.401 122.820 -0.150 0.000 1.930 54 A HA -0.254 4.008 4.320 -0.097 0.000 0.217 54 A C 1.494 178.977 177.584 -0.168 0.000 1.175 54 A CA 2.615 54.575 52.037 -0.129 0.000 0.627 54 A CB -0.564 18.366 19.000 -0.117 0.000 0.815 54 A HN -0.235 7.643 8.150 -0.161 0.175 0.443 55 R N -2.283 118.051 120.500 -0.277 0.000 2.055 55 R HA -0.091 4.073 4.340 -0.294 0.000 0.221 55 R C 1.535 177.606 176.300 -0.382 0.000 1.154 55 R CA 1.902 57.746 56.100 -0.428 0.000 0.975 55 R CB 1.078 30.925 30.300 -0.754 0.000 0.869 55 R HN -0.517 7.575 8.270 -0.286 0.006 0.437 56 F N -1.782 118.131 119.950 -0.062 0.000 2.697 56 F HA 0.215 4.805 4.527 -0.037 -0.085 0.297 56 F C 0.405 176.168 175.800 -0.061 0.000 1.203 56 F CA -1.360 56.608 58.000 -0.053 0.000 1.421 56 F CB -0.852 38.117 39.000 -0.053 0.000 1.033 56 F HN -0.062 7.819 8.300 -0.540 0.095 0.512 57 G N -1.506 107.314 108.800 0.034 0.000 3.295 57 G HA2 -0.216 3.827 3.960 0.011 0.000 0.231 57 G HA3 -0.216 3.807 3.960 -0.020 -0.075 0.231 57 G C -0.664 174.253 174.900 0.028 0.000 1.277 57 G CA -0.057 45.049 45.100 0.011 0.000 1.013 57 G HN -0.641 7.505 8.290 -0.039 0.121 0.509 58 D N -3.863 116.573 120.400 0.058 0.000 2.352 58 D HA -0.129 4.529 4.640 0.029 0.000 0.236 58 D C -0.460 175.865 176.300 0.042 0.000 1.148 58 D CA -0.739 53.288 54.000 0.046 0.000 0.844 58 D CB -0.623 40.213 40.800 0.059 0.000 0.933 58 D HN -0.221 8.073 8.370 0.100 0.136 0.507 59 D N -0.282 120.143 120.400 0.042 0.000 2.380 59 D HA -0.221 4.441 4.640 0.036 0.000 0.270 59 D C -0.080 176.238 176.300 0.029 0.000 1.363 59 D CA 1.499 55.522 54.000 0.037 0.000 1.057 59 D CB -1.412 39.414 40.800 0.043 0.000 1.096 59 D HN -0.419 7.839 8.370 0.043 0.139 0.524 60 G N 2.399 111.214 108.800 0.025 0.000 4.276 60 G HA2 -0.114 3.858 3.960 0.020 0.000 0.178 60 G HA3 -0.114 3.857 3.960 0.019 0.000 0.178 60 G C 0.180 175.090 174.900 0.016 0.000 0.785 60 G CA 0.568 45.680 45.100 0.020 0.000 0.853 60 G HN -0.139 8.166 8.290 0.025 0.000 0.428 61 E N 0.232 120.442 120.200 0.017 0.000 2.204 61 E HA -0.325 4.032 4.350 0.012 0.000 0.194 61 E C -0.347 176.260 176.600 0.011 0.000 0.989 61 E CA 1.403 57.811 56.400 0.013 0.000 0.824 61 E CB 0.145 29.854 29.700 0.014 0.000 0.756 61 E HN -0.447 7.924 8.360 0.020 0.000 0.477 62 N N -1.068 117.639 118.700 0.012 0.000 2.430 62 N HA -0.059 4.685 4.740 0.007 0.000 0.265 62 N C -1.553 173.964 175.510 0.011 0.000 1.100 62 N CA 0.126 53.182 53.050 0.009 0.000 0.961 62 N CB 0.523 39.016 38.487 0.009 0.000 1.075 62 N HN -0.479 7.884 8.380 0.014 0.026 0.478 63 L N 0.000 121.228 121.223 0.008 0.000 2.949 63 L HA 0.000 4.346 4.340 0.010 0.000 0.249 63 L CA 0.000 54.845 54.840 0.009 0.000 0.813 63 L CB 0.000 42.064 42.059 0.008 0.000 0.961 63 L HN 0.000 8.234 8.230 0.007 0.000 0.502