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 2d9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLQC EICGFTCRQK ASLNWHQRKH AETVAALRFP CEFCGKRFEK DATA SEQUENCE PDSVAAHRSK SHPALLLAPQ ESSGPSSG 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 3.956 3.960 -0.006 0.000 0.000 1 G C 0.000 174.897 174.900 -0.005 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 S N 1.183 116.880 115.700 -0.005 0.000 2.452 2 S HA 0.230 4.698 4.470 -0.003 0.000 0.284 2 S C -0.267 174.331 174.600 -0.005 0.000 1.171 2 S CA -0.173 58.024 58.200 -0.004 0.000 1.064 2 S CB 0.677 63.875 63.200 -0.003 0.000 0.967 2 S HN -0.040 8.267 8.310 -0.005 0.000 0.484 3 S N 5.480 121.178 115.700 -0.004 0.000 2.562 3 S HA 0.123 4.589 4.470 -0.006 0.000 0.275 3 S C 0.384 174.982 174.600 -0.004 0.000 1.281 3 S CA 0.164 58.361 58.200 -0.005 0.000 1.045 3 S CB 0.618 63.815 63.200 -0.004 0.000 0.962 3 S HN 0.244 8.552 8.310 -0.003 0.000 0.503 4 G N 3.996 112.793 108.800 -0.005 0.000 2.104 4 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.055 4 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.055 4 G C -0.899 173.998 174.900 -0.005 0.000 0.815 4 G CA -0.456 44.642 45.100 -0.004 0.000 1.125 4 G HN 0.380 8.666 8.290 -0.006 0.000 0.379 5 S N 2.691 118.388 115.700 -0.004 0.000 2.548 5 S HA 0.240 4.707 4.470 -0.006 0.000 0.277 5 S C 0.571 175.164 174.600 -0.011 0.000 1.315 5 S CA 0.158 58.354 58.200 -0.006 0.000 1.050 5 S CB 0.435 63.633 63.200 -0.003 0.000 0.918 5 S HN 0.106 8.414 8.310 -0.003 0.000 0.497 6 S N 4.206 119.896 115.700 -0.016 0.000 2.355 6 S HA 0.033 4.491 4.470 -0.021 0.000 0.216 6 S C 0.398 174.980 174.600 -0.030 0.000 1.037 6 S CA 0.993 59.179 58.200 -0.023 0.000 0.955 6 S CB 0.696 63.880 63.200 -0.027 0.000 0.877 6 S HN 0.247 8.548 8.310 -0.015 0.000 0.488 7 G N -1.938 106.843 108.800 -0.033 0.000 2.667 7 G HA2 0.245 4.187 3.960 -0.031 0.000 0.294 7 G HA3 0.245 4.169 3.960 -0.061 0.000 0.294 7 G C -1.540 173.340 174.900 -0.035 0.000 1.467 7 G CA -0.179 44.896 45.100 -0.041 0.000 0.852 7 G HN -0.627 7.646 8.290 -0.029 0.000 0.521 8 L N 0.053 121.262 121.223 -0.024 0.000 2.439 8 L HA -0.009 4.334 4.340 0.004 0.000 0.269 8 L C -0.880 175.979 176.870 -0.018 0.000 1.179 8 L CA 0.138 54.977 54.840 -0.003 0.000 0.828 8 L CB 1.109 43.184 42.059 0.026 0.000 1.106 8 L HN 0.129 8.345 8.230 -0.023 0.000 0.467 9 Q N 1.353 121.158 119.800 0.009 0.000 2.321 9 Q HA 0.442 4.959 4.340 -0.021 -0.189 0.270 9 Q C -0.861 175.181 176.000 0.070 0.000 1.032 9 Q CA -0.888 54.922 55.803 0.012 0.000 0.784 9 Q CB 1.921 30.660 28.738 0.000 0.000 1.264 9 Q HN 0.061 8.344 8.270 0.023 0.000 0.448 10 C N 7.380 126.753 119.300 0.122 0.000 2.604 10 C HA 0.115 4.688 4.460 0.190 0.000 0.396 10 C C 0.847 175.918 174.990 0.136 0.000 1.282 10 C CA -0.659 58.480 59.018 0.201 0.000 2.292 10 C CB 1.943 29.928 27.740 0.409 0.000 2.633 10 C HN 0.713 8.890 8.230 0.105 0.116 0.620 11 E N 5.558 125.820 120.200 0.103 0.000 2.251 11 E HA -0.098 4.280 4.350 0.048 0.000 0.194 11 E C 0.340 176.934 176.600 -0.010 0.000 0.964 11 E CA 1.580 58.008 56.400 0.046 0.000 0.868 11 E CB 0.287 30.007 29.700 0.034 0.000 0.828 11 E HN 0.178 8.610 8.360 0.119 0.000 0.481 12 I N -0.242 120.290 120.570 -0.063 0.000 2.052 12 I HA -0.360 3.657 4.170 -0.255 0.000 0.235 12 I C 1.295 177.265 176.117 -0.244 0.000 1.046 12 I CA 1.623 62.749 61.300 -0.290 0.000 1.308 12 I CB -0.742 36.758 38.000 -0.833 0.000 1.031 12 I HN -0.427 7.788 8.210 0.009 0.000 0.395 13 C N -7.071 112.169 119.300 -0.098 0.000 2.535 13 C HA 0.103 4.499 4.460 -0.106 0.000 0.310 13 C C 0.478 175.522 174.990 0.089 0.000 1.344 13 C CA -0.944 58.082 59.018 0.012 0.000 1.831 13 C CB 1.936 29.787 27.740 0.185 0.000 2.284 13 C HN -0.497 7.756 8.230 0.039 0.000 0.523 14 G N 0.988 109.890 108.800 0.170 0.000 2.186 14 G HA2 -0.298 3.983 3.960 0.106 0.000 0.130 14 G HA3 -0.298 3.717 3.960 0.093 0.000 0.130 14 G C -0.906 174.091 174.900 0.161 0.000 1.031 14 G CA -0.363 44.816 45.100 0.132 0.000 0.697 14 G HN -0.737 7.703 8.290 0.251 0.000 0.494 15 F N 1.386 121.359 119.950 0.037 0.000 2.368 15 F HA 0.295 4.791 4.527 -0.052 0.000 0.308 15 F C -1.614 174.135 175.800 -0.085 0.000 1.198 15 F CA -0.303 57.649 58.000 -0.079 0.000 1.130 15 F CB 1.691 40.498 39.000 -0.322 0.000 1.300 15 F HN -0.575 7.962 8.300 0.394 0.000 0.537 16 T N 0.137 114.107 114.554 -0.973 0.000 2.971 16 T HA 0.794 5.200 4.350 -0.261 -0.213 0.304 16 T C -1.355 172.985 174.700 -0.600 0.000 1.038 16 T CA -1.414 60.344 62.100 -0.569 0.000 1.007 16 T CB 1.954 70.572 68.868 -0.417 0.000 1.055 16 T HN 0.049 6.762 8.240 -2.545 0.000 0.451 17 C N 4.998 124.175 119.300 -0.205 0.000 2.888 17 C HA 0.466 4.857 4.460 -0.116 0.000 0.308 17 C C 0.071 175.037 174.990 -0.040 0.000 1.213 17 C CA -2.977 55.997 59.018 -0.073 0.000 1.461 17 C CB 3.808 31.597 27.740 0.082 0.000 1.934 17 C HN 0.309 8.465 8.230 -0.124 0.000 0.474 18 R N 1.261 121.744 120.500 -0.028 0.000 2.052 18 R HA -0.035 4.289 4.340 -0.026 0.000 0.226 18 R C 0.512 176.814 176.300 0.003 0.000 1.145 18 R CA 1.842 57.931 56.100 -0.019 0.000 0.952 18 R CB 0.149 30.436 30.300 -0.022 0.000 0.847 18 R HN 0.341 8.596 8.270 -0.025 0.000 0.431 19 Q N -0.341 119.466 119.800 0.012 0.000 2.332 19 Q HA 0.043 4.393 4.340 0.017 0.000 0.263 19 Q C 0.928 176.954 176.000 0.043 0.000 0.979 19 Q CA -0.314 55.502 55.803 0.022 0.000 0.885 19 Q CB 0.587 29.335 28.738 0.016 0.000 1.218 19 Q HN -0.009 8.267 8.270 0.010 0.000 0.405 20 K N 5.295 125.722 120.400 0.045 0.000 2.026 20 K HA -0.431 3.928 4.320 0.065 0.000 0.208 20 K C 1.844 178.497 176.600 0.088 0.000 1.048 20 K CA 3.162 59.487 56.287 0.062 0.000 0.929 20 K CB -0.315 32.216 32.500 0.052 0.000 0.713 20 K HN 0.665 8.936 8.250 0.035 0.000 0.439 21 A N -1.218 121.653 122.820 0.084 0.000 1.884 21 A HA -0.225 4.174 4.320 0.132 0.000 0.219 21 A C 1.878 179.560 177.584 0.163 0.000 1.197 21 A CA 3.246 55.354 52.037 0.118 0.000 0.637 21 A CB -1.375 17.677 19.000 0.087 0.000 0.827 21 A HN 0.296 8.484 8.150 0.063 0.000 0.450 22 S N -1.130 114.641 115.700 0.119 0.000 2.378 22 S HA -0.313 4.229 4.470 0.120 0.000 0.229 22 S C 2.089 176.829 174.600 0.235 0.000 1.052 22 S CA 3.298 61.584 58.200 0.144 0.000 1.084 22 S CB -0.953 62.311 63.200 0.107 0.000 0.950 22 S HN 0.062 8.419 8.310 0.078 0.000 0.440 23 L N 2.447 123.793 121.223 0.206 0.000 1.971 23 L HA -0.401 4.134 4.340 0.326 0.000 0.215 23 L C 1.446 178.469 176.870 0.256 0.000 1.072 23 L CA 3.228 58.221 54.840 0.255 0.000 0.758 23 L CB -0.339 41.831 42.059 0.184 0.000 0.889 23 L HN -0.671 7.652 8.230 0.156 0.000 0.433 24 N N -2.043 116.772 118.700 0.191 0.000 2.036 24 N HA -0.436 4.367 4.740 0.104 0.000 0.195 24 N C 2.170 177.767 175.510 0.145 0.000 1.037 24 N CA 3.671 56.806 53.050 0.142 0.000 0.855 24 N CB -0.127 38.434 38.487 0.123 0.000 1.033 24 N HN -0.596 7.887 8.380 0.172 0.000 0.423 25 W N 0.429 121.747 121.300 0.030 0.000 2.392 25 W HA -0.331 4.318 4.660 -0.018 0.000 0.279 25 W C 1.919 178.423 176.519 -0.025 0.000 1.225 25 W CA 3.363 60.709 57.345 0.001 0.000 1.233 25 W CB -0.260 29.205 29.460 0.009 0.000 1.122 25 W HN 0.549 8.953 8.180 0.373 0.000 0.561 26 H N -1.463 117.708 119.070 0.169 0.000 2.535 26 H HA -0.077 4.468 4.556 -0.020 0.000 0.273 26 H C 2.002 177.210 175.328 -0.200 0.000 0.983 26 H CA 2.773 58.808 56.048 -0.022 0.000 1.238 26 H CB 0.681 30.428 29.762 -0.024 0.000 1.412 26 H HN 0.021 8.286 8.280 0.373 0.239 0.562 27 Q N -0.650 119.007 119.800 -0.239 0.000 2.259 27 Q HA -0.041 4.066 4.340 -0.388 0.000 0.201 27 Q C 1.661 177.539 176.000 -0.203 0.000 0.938 27 Q CA 2.243 57.909 55.803 -0.227 0.000 0.872 27 Q CB 0.740 29.488 28.738 0.015 0.000 0.971 27 Q HN -0.092 8.000 8.270 -0.003 0.176 0.494 28 R N -1.181 119.203 120.500 -0.195 0.000 2.154 28 R HA -0.418 3.829 4.340 -0.154 0.000 0.248 28 R C 1.956 178.123 176.300 -0.221 0.000 1.155 28 R CA 3.283 59.254 56.100 -0.215 0.000 0.979 28 R CB -0.380 29.723 30.300 -0.328 0.000 0.869 28 R HN 0.158 8.330 8.270 -0.164 0.000 0.452 29 K N -3.840 116.391 120.400 -0.282 0.000 2.103 29 K HA -0.153 4.053 4.320 -0.190 0.000 0.204 29 K C 1.824 178.322 176.600 -0.170 0.000 1.052 29 K CA 2.621 58.763 56.287 -0.241 0.000 0.945 29 K CB -0.714 31.621 32.500 -0.274 0.000 0.722 29 K HN -0.301 7.725 8.250 -0.338 0.022 0.443 30 H N 0.804 119.752 119.070 -0.203 0.000 2.390 30 H HA -0.281 4.178 4.556 -0.162 0.000 0.298 30 H C 2.101 177.357 175.328 -0.120 0.000 1.106 30 H CA 2.007 57.953 56.048 -0.172 0.000 1.297 30 H CB -0.650 28.996 29.762 -0.194 0.000 1.375 30 H HN -0.312 7.619 8.280 -0.411 0.103 0.509 31 A N -2.399 120.428 122.820 0.012 0.000 1.948 31 A HA -0.312 4.000 4.320 -0.013 0.000 0.220 31 A C 1.195 178.761 177.584 -0.030 0.000 1.177 31 A CA 3.151 55.175 52.037 -0.021 0.000 0.636 31 A CB -0.695 18.278 19.000 -0.045 0.000 0.815 31 A HN -0.399 7.731 8.150 -0.017 0.011 0.449 32 E N -4.141 116.034 120.200 -0.041 0.000 2.190 32 E HA -0.070 4.257 4.350 -0.037 0.000 0.191 32 E C 2.552 179.138 176.600 -0.025 0.000 0.978 32 E CA 1.936 58.312 56.400 -0.040 0.000 0.839 32 E CB 0.149 29.816 29.700 -0.055 0.000 0.787 32 E HN -0.487 7.719 8.360 -0.056 0.121 0.473 33 T N 3.681 118.228 114.554 -0.012 0.000 2.821 33 T HA -0.292 4.056 4.350 -0.004 0.000 0.267 33 T C 2.153 176.849 174.700 -0.006 0.000 1.046 33 T CA 3.562 65.665 62.100 0.004 0.000 1.139 33 T CB -0.391 68.506 68.868 0.049 0.000 0.871 33 T HN 0.267 8.413 8.240 -0.012 0.086 0.454 34 V N -1.740 118.165 119.914 -0.015 0.000 2.357 34 V HA -0.512 3.575 4.120 -0.055 0.000 0.257 34 V C 0.364 176.443 176.094 -0.024 0.000 1.082 34 V CA 3.500 65.779 62.300 -0.034 0.000 1.078 34 V CB -0.939 30.862 31.823 -0.037 0.000 0.663 34 V HN 0.219 8.302 8.190 -0.004 0.104 0.455 35 A N -0.926 121.882 122.820 -0.019 0.000 1.865 35 A HA -0.343 3.964 4.320 -0.021 0.000 0.217 35 A C 1.037 178.617 177.584 -0.006 0.000 1.191 35 A CA 2.208 54.235 52.037 -0.016 0.000 0.623 35 A CB -0.251 18.739 19.000 -0.016 0.000 0.826 35 A HN -0.694 7.420 8.150 -0.019 0.025 0.444 36 A N -1.710 121.112 122.820 0.003 0.000 1.870 36 A HA -0.290 4.046 4.320 0.027 0.000 0.219 36 A C 0.845 178.457 177.584 0.046 0.000 1.224 36 A CA 1.844 53.895 52.037 0.024 0.000 0.650 36 A CB -0.093 18.922 19.000 0.025 0.000 0.836 36 A HN -0.362 7.705 8.150 -0.002 0.083 0.454 37 L N -3.593 117.654 121.223 0.040 0.000 2.601 37 L HA -0.256 4.330 4.340 0.164 -0.147 0.277 37 L C -0.125 176.781 176.870 0.060 0.000 1.219 37 L CA 0.665 55.555 54.840 0.085 0.000 0.915 37 L CB -2.329 39.746 42.059 0.026 0.000 1.160 37 L HN -0.670 7.567 8.230 0.011 0.000 0.494 38 R N 0.650 121.201 120.500 0.085 0.000 2.310 38 R HA 0.118 4.382 4.340 -0.127 0.000 0.199 38 R C 0.635 176.773 176.300 -0.269 0.000 0.891 38 R CA 0.241 56.240 56.100 -0.169 0.000 1.060 38 R CB 1.868 31.937 30.300 -0.384 0.000 1.188 38 R HN 0.383 8.730 8.270 0.265 0.081 0.607 39 F N 1.986 121.995 119.950 0.097 0.000 2.335 39 F HA 0.337 4.908 4.527 0.072 0.000 0.365 39 F C -2.149 173.743 175.800 0.155 0.000 1.122 39 F CA -2.861 55.199 58.000 0.101 0.000 1.151 39 F CB -0.738 38.312 39.000 0.083 0.000 1.282 39 F HN -0.482 8.146 8.300 0.546 0.000 0.513 40 P HA 0.234 4.966 4.420 0.238 -0.170 0.274 40 P C -1.105 176.344 177.300 0.248 0.000 1.260 40 P CA -1.077 62.153 63.100 0.216 0.000 0.793 40 P CB 0.837 32.607 31.700 0.117 0.000 1.048 41 C N 1.691 121.149 119.300 0.263 0.000 2.223 41 C HA 0.179 4.807 4.460 0.280 0.000 0.324 41 C C 0.586 175.697 174.990 0.201 0.000 1.196 41 C CA -2.042 57.154 59.018 0.297 0.000 1.628 41 C CB -0.069 27.944 27.740 0.456 0.000 2.229 41 C HN 0.373 8.573 8.230 0.242 0.175 0.486 42 E N 8.201 128.471 120.200 0.117 0.000 2.515 42 E HA -0.202 4.144 4.350 -0.005 0.000 0.201 42 E C -0.703 175.806 176.600 -0.152 0.000 1.071 42 E CA 1.633 58.016 56.400 -0.029 0.000 0.880 42 E CB -1.200 28.438 29.700 -0.103 0.000 0.828 42 E HN 0.630 9.073 8.360 0.138 0.000 0.540 43 F N -0.484 119.404 119.950 -0.104 0.000 2.243 43 F HA -0.070 4.288 4.527 -0.283 0.000 0.287 43 F C 0.876 176.584 175.800 -0.155 0.000 1.067 43 F CA 2.188 59.983 58.000 -0.341 0.000 1.304 43 F CB 0.867 39.249 39.000 -1.029 0.000 1.087 43 F HN -0.387 7.949 8.300 0.241 0.108 0.513 44 C N -6.345 113.133 119.300 0.298 0.000 2.735 44 C HA 0.553 5.172 4.460 0.266 0.000 0.444 44 C C 0.776 175.895 174.990 0.215 0.000 1.331 44 C CA -0.295 58.922 59.018 0.332 0.000 2.225 44 C CB 3.293 31.344 27.740 0.518 0.000 2.917 44 C HN 0.156 8.622 8.230 0.393 0.000 0.567 45 G N 1.636 110.568 108.800 0.220 0.000 2.260 45 G HA2 -0.250 3.850 3.960 0.122 0.000 0.179 45 G HA3 -0.250 3.776 3.960 0.109 0.000 0.179 45 G C -1.055 173.929 174.900 0.141 0.000 1.002 45 G CA -0.179 45.007 45.100 0.144 0.000 0.677 45 G HN 0.090 8.490 8.290 0.294 0.066 0.486 46 K N 0.767 121.277 120.400 0.184 0.000 2.168 46 K HA -0.254 4.071 4.320 0.010 0.000 0.244 46 K C -0.953 175.740 176.600 0.155 0.000 1.065 46 K CA 1.279 57.628 56.287 0.102 0.000 0.808 46 K CB 0.731 33.267 32.500 0.059 0.000 1.080 46 K HN -0.665 7.739 8.250 0.258 0.000 0.526 47 R N -4.095 116.419 120.500 0.023 0.000 2.626 47 R HA 0.307 5.021 4.340 0.361 -0.158 0.274 47 R C -1.205 175.080 176.300 -0.026 0.000 1.031 47 R CA -0.812 55.374 56.100 0.144 0.000 0.898 47 R CB 3.793 34.119 30.300 0.043 0.000 1.222 47 R HN 0.147 8.281 8.270 -0.227 0.000 0.455 48 F N 0.113 120.119 119.950 0.094 0.000 2.603 48 F HA 0.350 4.908 4.527 0.051 0.000 0.317 48 F C 0.123 176.036 175.800 0.188 0.000 1.066 48 F CA -2.143 55.915 58.000 0.097 0.000 0.941 48 F CB 3.885 42.927 39.000 0.069 0.000 1.291 48 F HN 0.223 8.881 8.300 0.597 0.000 0.472 49 E N -1.954 118.427 120.200 0.302 0.000 2.338 49 E HA -0.287 4.385 4.350 0.245 -0.175 0.197 49 E C -1.081 175.742 176.600 0.373 0.000 1.007 49 E CA 1.556 58.116 56.400 0.267 0.000 0.849 49 E CB 0.154 29.948 29.700 0.157 0.000 0.774 49 E HN 0.337 8.841 8.360 0.239 0.000 0.506 50 K N -7.360 113.197 120.400 0.261 0.000 2.555 50 K HA 0.316 4.412 4.320 -0.374 0.000 0.279 50 K C -2.455 173.834 176.600 -0.519 0.000 0.986 50 K CA -3.241 52.927 56.287 -0.198 0.000 0.880 50 K CB 1.289 33.716 32.500 -0.121 0.000 1.474 50 K HN -0.935 7.443 8.250 0.300 0.052 0.433 51 P HA -0.167 3.950 4.420 -0.505 0.000 0.216 51 P C 0.666 177.758 177.300 -0.347 0.000 1.153 51 P CA 2.478 65.176 63.100 -0.669 0.000 0.844 51 P CB 0.220 31.509 31.700 -0.685 0.000 0.787 52 D N -3.147 117.085 120.400 -0.279 0.000 2.191 52 D HA -0.281 4.273 4.640 -0.145 0.000 0.195 52 D C 2.411 178.624 176.300 -0.144 0.000 1.003 52 D CA 3.601 57.503 54.000 -0.163 0.000 0.867 52 D CB -0.373 40.361 40.800 -0.111 0.000 0.926 52 D HN 0.359 8.531 8.370 -0.329 0.000 0.450 53 S N -2.076 113.534 115.700 -0.151 0.000 2.446 53 S HA -0.084 4.353 4.470 -0.055 0.000 0.225 53 S C 2.056 176.337 174.600 -0.532 0.000 1.016 53 S CA 2.813 60.935 58.200 -0.130 0.000 0.943 53 S CB -0.102 63.197 63.200 0.165 0.000 0.786 53 S HN -0.726 7.469 8.310 -0.154 0.023 0.508 54 V N 2.557 122.073 119.914 -0.664 0.000 2.667 54 V HA -0.360 2.800 4.120 -1.600 0.000 0.252 54 V C 0.981 176.878 176.094 -0.328 0.000 1.065 54 V CA 3.313 65.137 62.300 -0.793 0.000 1.083 54 V CB -0.113 31.475 31.823 -0.391 0.000 0.692 54 V HN -0.126 7.680 8.190 -0.431 0.125 0.468 55 A N -0.870 121.817 122.820 -0.221 0.000 1.930 55 A HA -0.240 4.030 4.320 -0.083 0.000 0.215 55 A C 0.970 178.483 177.584 -0.119 0.000 1.176 55 A CA 2.635 54.598 52.037 -0.123 0.000 0.632 55 A CB -0.534 18.408 19.000 -0.097 0.000 0.819 55 A HN 0.165 8.147 8.150 -0.242 0.023 0.445 56 A N -2.509 120.241 122.820 -0.117 0.000 1.929 56 A HA -0.186 4.090 4.320 -0.074 0.000 0.216 56 A C 2.143 179.689 177.584 -0.064 0.000 1.176 56 A CA 2.363 54.355 52.037 -0.074 0.000 0.628 56 A CB -0.373 18.604 19.000 -0.038 0.000 0.816 56 A HN -0.544 7.521 8.150 -0.142 0.000 0.444 57 H N 0.315 119.290 119.070 -0.158 0.000 2.390 57 H HA -0.352 4.204 4.556 -0.001 0.000 0.298 57 H C 1.735 177.012 175.328 -0.085 0.000 1.106 57 H CA 3.573 59.574 56.048 -0.079 0.000 1.297 57 H CB -0.217 29.483 29.762 -0.103 0.000 1.375 57 H HN -0.042 8.185 8.280 -0.087 0.000 0.509 58 R N -3.140 117.123 120.500 -0.394 0.000 2.189 58 R HA -0.241 3.745 4.340 -0.590 0.000 0.223 58 R C 0.869 176.948 176.300 -0.369 0.000 1.092 58 R CA 2.750 58.559 56.100 -0.484 0.000 0.989 58 R CB -0.199 29.822 30.300 -0.464 0.000 0.876 58 R HN -0.466 7.660 8.270 -0.211 0.016 0.457 59 S N -3.802 111.753 115.700 -0.241 0.000 2.575 59 S HA -0.017 4.354 4.470 -0.165 0.000 0.215 59 S C 0.393 174.909 174.600 -0.141 0.000 0.966 59 S CA 1.316 59.419 58.200 -0.162 0.000 0.911 59 S CB 0.133 63.271 63.200 -0.104 0.000 0.780 59 S HN 0.014 8.010 8.310 -0.207 0.190 0.514 60 K N -0.585 119.712 120.400 -0.172 0.000 2.424 60 K HA 0.124 4.392 4.320 -0.088 0.000 0.198 60 K C 0.708 177.205 176.600 -0.171 0.000 1.190 60 K CA 0.919 57.136 56.287 -0.116 0.000 0.935 60 K CB 1.824 34.305 32.500 -0.032 0.000 1.087 60 K HN -0.574 7.337 8.250 -0.239 0.196 0.524 61 S N -1.682 113.807 115.700 -0.352 0.000 2.564 61 S HA 0.062 4.372 4.470 -0.267 0.000 0.231 61 S C 0.401 174.611 174.600 -0.650 0.000 1.067 61 S CA 2.183 60.100 58.200 -0.472 0.000 0.908 61 S CB 1.400 64.281 63.200 -0.533 0.000 0.809 61 S HN 0.386 8.308 8.310 -0.466 0.108 0.491 62 H N -0.056 118.752 119.070 -0.438 0.000 2.467 62 H HA 0.544 4.927 4.556 -0.287 0.000 0.275 62 H C -1.952 173.151 175.328 -0.375 0.000 1.131 62 H CA -1.735 54.036 56.048 -0.462 0.000 0.989 62 H CB 0.090 29.295 29.762 -0.929 0.000 1.696 62 H HN -0.737 7.086 8.280 -0.593 0.102 0.574 63 P HA -0.048 4.323 4.420 -0.134 -0.032 0.234 63 P C -0.257 177.001 177.300 -0.071 0.000 1.167 63 P CA 1.338 64.364 63.100 -0.124 0.000 0.763 63 P CB -0.041 31.596 31.700 -0.106 0.000 0.835 64 A N -2.900 119.890 122.820 -0.050 0.000 2.220 64 A HA 0.200 4.513 4.320 -0.012 0.000 0.211 64 A C 0.246 177.843 177.584 0.022 0.000 1.176 64 A CA 0.694 52.725 52.037 -0.010 0.000 0.834 64 A CB -0.198 18.802 19.000 0.000 0.000 0.868 64 A HN 0.097 8.135 8.150 -0.063 0.074 0.488 65 L N -2.890 118.351 121.223 0.030 0.000 2.269 65 L HA -0.095 4.313 4.340 0.113 0.000 0.200 65 L C 1.306 178.242 176.870 0.110 0.000 1.069 65 L CA 1.014 55.921 54.840 0.112 0.000 0.804 65 L CB 0.630 42.840 42.059 0.252 0.000 0.987 65 L HN -0.750 7.300 8.230 -0.020 0.168 0.468 66 L N -4.095 117.148 121.223 0.034 0.000 1.997 66 L HA -0.330 4.094 4.340 0.140 0.000 0.216 66 L C 0.912 177.808 176.870 0.043 0.000 1.074 66 L CA 2.047 56.917 54.840 0.050 0.000 0.763 66 L CB -0.386 41.654 42.059 -0.032 0.000 0.890 66 L HN -0.908 7.281 8.230 -0.069 0.000 0.434 67 L N -2.772 118.461 121.223 0.017 0.000 2.483 67 L HA -0.212 4.135 4.340 0.012 0.000 0.277 67 L C -0.351 176.534 176.870 0.026 0.000 1.248 67 L CA -0.312 54.537 54.840 0.015 0.000 0.825 67 L CB 0.335 42.397 42.059 0.005 0.000 1.096 67 L HN -0.608 7.623 8.230 0.001 0.000 0.512 68 A N 0.584 123.415 122.820 0.019 0.000 2.548 68 A HA -0.026 4.307 4.320 0.023 0.000 0.247 68 A C -1.393 176.204 177.584 0.021 0.000 1.067 68 A CA -1.248 50.801 52.037 0.019 0.000 0.757 68 A CB -0.703 18.305 19.000 0.013 0.000 0.996 68 A HN 0.070 8.228 8.150 0.013 0.000 0.504 69 P HA 0.040 4.477 4.420 0.028 0.000 0.282 69 P C -0.669 176.641 177.300 0.017 0.000 1.286 69 P CA -0.720 62.394 63.100 0.024 0.000 0.777 69 P CB 0.615 32.330 31.700 0.025 0.000 1.184 70 Q N -1.222 118.588 119.800 0.016 0.000 2.793 70 Q HA -0.221 4.126 4.340 0.011 0.000 0.220 70 Q C 0.799 176.805 176.000 0.010 0.000 1.123 70 Q CA 0.094 55.904 55.803 0.012 0.000 1.073 70 Q CB -0.210 28.535 28.738 0.012 0.000 1.315 70 Q HN 0.061 8.343 8.270 0.019 0.000 0.619 71 E N -1.887 118.318 120.200 0.008 0.000 2.136 71 E HA -0.397 3.957 4.350 0.006 0.000 0.202 71 E C 0.524 177.128 176.600 0.006 0.000 1.019 71 E CA 2.220 58.624 56.400 0.006 0.000 0.819 71 E CB -0.512 29.191 29.700 0.005 0.000 0.739 71 E HN 0.498 8.863 8.360 0.008 0.000 0.458 72 S N 1.774 117.478 115.700 0.007 0.000 2.457 72 S HA -0.068 4.405 4.470 0.005 0.000 0.294 72 S C -0.849 173.755 174.600 0.006 0.000 1.201 72 S CA 0.620 58.823 58.200 0.006 0.000 1.112 72 S CB -0.310 62.894 63.200 0.006 0.000 1.018 72 S HN -0.223 8.080 8.310 0.007 0.011 0.511 73 S N 4.432 120.135 115.700 0.005 0.000 2.612 73 S HA -0.153 4.320 4.470 0.006 0.000 0.253 73 S C 0.902 175.503 174.600 0.003 0.000 1.346 73 S CA 0.610 58.813 58.200 0.004 0.000 0.976 73 S CB 0.714 63.916 63.200 0.003 0.000 0.949 73 S HN -0.063 8.249 8.310 0.004 0.000 0.584 74 G N -0.531 108.270 108.800 0.002 0.000 2.698 74 G HA2 0.149 4.107 3.960 -0.003 0.000 0.293 74 G HA3 0.149 4.108 3.960 -0.001 0.000 0.293 74 G C -2.871 172.025 174.900 -0.007 0.000 1.437 74 G CA -0.707 44.391 45.100 -0.002 0.000 0.852 74 G HN -0.030 8.261 8.290 0.002 0.000 0.499 75 P HA 0.137 4.549 4.420 -0.013 0.000 0.269 75 P C -0.985 176.301 177.300 -0.024 0.000 1.263 75 P CA -0.133 62.956 63.100 -0.017 0.000 0.813 75 P CB 0.147 31.834 31.700 -0.021 0.000 0.868 76 S N 4.447 120.136 115.700 -0.019 0.000 2.462 76 S HA 0.126 4.576 4.470 -0.033 0.000 0.294 76 S C -0.205 174.381 174.600 -0.024 0.000 1.144 76 S CA -0.494 57.693 58.200 -0.022 0.000 1.088 76 S CB 1.111 64.306 63.200 -0.008 0.000 1.009 76 S HN 0.084 8.386 8.310 -0.013 0.000 0.484 77 S N 4.994 120.673 115.700 -0.036 0.000 2.456 77 S HA 0.285 4.741 4.470 -0.024 0.000 0.316 77 S C -0.478 174.107 174.600 -0.025 0.000 1.089 77 S CA 0.074 58.255 58.200 -0.032 0.000 1.101 77 S CB 0.731 63.904 63.200 -0.044 0.000 0.995 77 S HN 0.264 8.544 8.310 -0.050 0.000 0.468 78 G N 0.000 108.792 108.800 -0.013 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 78 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 78 G HN 0.000 8.283 8.290 -0.012 0.000 0.925