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 2d8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNTA PSLTVPECAI CLQTCVHPVS LPCKHVFCYL CVKGASWLGK DATA SEQUENCE RCALCRQEIP EDFLDSGPSS G 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 -0.007 0.000 0.000 1 G C 0.000 174.895 174.900 -0.009 0.000 0.000 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 2 S N 2.018 117.712 115.700 -0.009 0.000 2.404 2 S HA 0.161 4.624 4.470 -0.012 0.000 0.309 2 S C -0.575 174.017 174.600 -0.013 0.000 1.076 2 S CA 0.011 58.205 58.200 -0.011 0.000 1.095 2 S CB 0.233 63.426 63.200 -0.011 0.000 0.972 2 S HN -0.060 8.245 8.310 -0.009 0.000 0.484 3 S N 6.063 121.753 115.700 -0.015 0.000 2.720 3 S HA 0.197 4.655 4.470 -0.019 0.000 0.278 3 S C -0.873 173.713 174.600 -0.022 0.000 1.172 3 S CA 0.937 59.126 58.200 -0.018 0.000 1.019 3 S CB 0.253 63.443 63.200 -0.016 0.000 1.049 3 S HN 0.492 8.793 8.310 -0.015 0.000 0.483 4 G N 4.737 113.520 108.800 -0.028 0.000 2.607 4 G HA2 -0.160 3.776 3.960 -0.041 0.000 0.613 4 G HA3 -0.160 3.781 3.960 -0.032 0.000 0.613 4 G C -1.469 173.412 174.900 -0.033 0.000 1.099 4 G CA -0.236 44.843 45.100 -0.034 0.000 1.280 4 G HN 0.183 8.456 8.290 -0.028 0.000 0.573 5 S N 0.644 116.322 115.700 -0.038 0.000 2.733 5 S HA 0.224 4.677 4.470 -0.029 0.000 0.294 5 S C -0.336 174.241 174.600 -0.039 0.000 1.149 5 S CA -0.562 57.619 58.200 -0.033 0.000 1.034 5 S CB 0.894 64.078 63.200 -0.027 0.000 1.015 5 S HN -0.155 8.129 8.310 -0.044 0.000 0.486 6 S N 5.456 121.136 115.700 -0.033 0.000 2.704 6 S HA 0.237 4.682 4.470 -0.042 0.000 0.305 6 S C 0.046 174.636 174.600 -0.016 0.000 1.107 6 S CA -0.956 57.226 58.200 -0.031 0.000 0.993 6 S CB 1.797 64.980 63.200 -0.029 0.000 1.110 6 S HN -0.137 8.156 8.310 -0.029 0.000 0.534 7 G N 0.426 109.223 108.800 -0.005 0.000 2.369 7 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 7 G HA3 -0.218 3.749 3.960 0.013 0.000 0.287 7 G C -0.664 174.236 174.900 -0.000 0.000 1.009 7 G CA 0.621 45.722 45.100 0.003 0.000 1.393 7 G HN 0.401 8.689 8.290 -0.003 0.000 0.432 8 N N 3.960 122.658 118.700 -0.005 0.000 2.499 8 N HA -0.038 4.697 4.740 -0.007 0.000 0.182 8 N C 0.248 175.755 175.510 -0.005 0.000 1.034 8 N CA -0.094 52.952 53.050 -0.007 0.000 0.882 8 N CB 0.995 39.476 38.487 -0.009 0.000 1.125 8 N HN -0.045 8.332 8.380 -0.006 0.000 0.436 9 T N 3.740 118.291 114.554 -0.004 0.000 2.708 9 T HA -0.208 4.139 4.350 -0.005 0.000 0.257 9 T C -0.996 173.702 174.700 -0.003 0.000 1.002 9 T CA 1.616 63.714 62.100 -0.004 0.000 1.269 9 T CB -1.202 67.665 68.868 -0.003 0.000 0.966 9 T HN -0.119 8.118 8.240 -0.004 0.000 0.534 10 A N 8.042 130.860 122.820 -0.004 0.000 2.414 10 A HA 0.504 4.822 4.320 -0.003 0.000 0.306 10 A C -1.314 176.268 177.584 -0.005 0.000 1.054 10 A CA -1.821 50.214 52.037 -0.004 0.000 0.724 10 A CB 1.441 20.438 19.000 -0.005 0.000 1.267 10 A HN -0.413 7.734 8.150 -0.005 0.000 0.418 11 P HA -0.058 4.359 4.420 -0.004 0.000 0.226 11 P C -0.855 176.442 177.300 -0.005 0.000 1.153 11 P CA 0.677 63.775 63.100 -0.004 0.000 0.777 11 P CB 0.638 32.336 31.700 -0.004 0.000 0.794 12 S N -2.089 113.607 115.700 -0.006 0.000 2.697 12 S HA 0.222 4.688 4.470 -0.006 0.000 0.289 12 S C -1.396 173.199 174.600 -0.008 0.000 1.149 12 S CA -0.252 57.944 58.200 -0.006 0.000 0.850 12 S CB 2.058 65.254 63.200 -0.006 0.000 1.151 12 S HN -0.540 7.722 8.310 -0.006 0.045 0.491 13 L N 2.367 123.585 121.223 -0.009 0.000 2.506 13 L HA 0.345 4.678 4.340 -0.012 0.000 0.247 13 L C -0.398 176.465 176.870 -0.012 0.000 1.141 13 L CA 0.013 54.846 54.840 -0.011 0.000 0.973 13 L CB -0.952 41.100 42.059 -0.011 0.000 1.319 13 L HN 0.376 8.601 8.230 -0.008 0.000 0.455 14 T N -0.980 113.566 114.554 -0.013 0.000 2.731 14 T HA 0.132 4.472 4.350 -0.016 0.000 0.300 14 T C -1.044 173.646 174.700 -0.017 0.000 1.283 14 T CA -0.991 61.100 62.100 -0.014 0.000 1.005 14 T CB 1.638 70.500 68.868 -0.011 0.000 1.420 14 T HN -0.155 8.078 8.240 -0.013 0.000 0.503 15 V N 2.480 122.384 119.914 -0.018 0.000 2.398 15 V HA 0.341 4.449 4.120 -0.020 0.000 0.286 15 V C -0.706 175.381 176.094 -0.012 0.000 1.026 15 V CA -2.157 60.132 62.300 -0.019 0.000 0.868 15 V CB 0.561 32.368 31.823 -0.026 0.000 0.982 15 V HN 0.180 8.361 8.190 -0.016 0.000 0.443 16 P HA 0.190 4.601 4.420 -0.015 0.000 0.275 16 P C -1.313 175.981 177.300 -0.010 0.000 1.270 16 P CA -0.717 62.373 63.100 -0.017 0.000 0.791 16 P CB 1.105 32.787 31.700 -0.030 0.000 1.089 17 E N -2.423 117.768 120.200 -0.015 0.000 2.254 17 E HA 0.055 4.414 4.350 0.014 0.000 0.261 17 E C -0.983 175.615 176.600 -0.003 0.000 1.051 17 E CA -1.115 55.286 56.400 0.001 0.000 0.902 17 E CB 2.108 31.811 29.700 0.006 0.000 1.168 17 E HN 0.096 8.441 8.360 -0.024 0.000 0.423 18 C N 0.010 119.335 119.300 0.043 0.000 2.435 18 C HA 0.284 4.777 4.460 0.054 0.000 0.333 18 C C -1.148 173.925 174.990 0.140 0.000 1.202 18 C CA -1.612 57.464 59.018 0.097 0.000 1.830 18 C CB 2.036 29.864 27.740 0.147 0.000 2.326 18 C HN -0.018 8.243 8.230 0.052 0.000 0.507 19 A N 4.990 127.967 122.820 0.263 0.000 2.574 19 A HA 0.376 4.807 4.320 0.185 0.000 0.283 19 A C -0.860 176.930 177.584 0.344 0.000 1.270 19 A CA 0.211 52.421 52.037 0.287 0.000 0.945 19 A CB -0.352 18.845 19.000 0.330 0.000 1.127 19 A HN 0.669 9.063 8.150 0.407 0.000 0.522 20 I N -4.770 115.994 120.570 0.323 0.000 4.228 20 I HA 0.198 4.729 4.170 0.602 0.000 0.298 20 I C 0.698 177.038 176.117 0.370 0.000 1.206 20 I CA 1.169 62.692 61.300 0.372 0.000 1.322 20 I CB 2.756 40.827 38.000 0.118 0.000 1.411 20 I HN -0.746 7.557 8.210 0.288 0.079 0.454 21 C N -2.937 116.504 119.300 0.234 0.000 3.019 21 C HA 0.193 4.772 4.460 0.198 0.000 0.295 21 C C -0.083 174.980 174.990 0.122 0.000 1.256 21 C CA -0.779 58.344 59.018 0.175 0.000 1.706 21 C CB 0.081 27.904 27.740 0.139 0.000 2.153 21 C HN -0.192 8.165 8.230 0.212 0.000 0.618 22 L N 0.083 121.379 121.223 0.121 0.000 3.512 22 L HA -0.273 4.239 4.340 0.082 -0.123 0.446 22 L C -1.372 175.536 176.870 0.063 0.000 1.290 22 L CA 0.632 55.521 54.840 0.081 0.000 0.871 22 L CB -2.671 39.423 42.059 0.058 0.000 1.767 22 L HN 0.115 8.436 8.230 0.151 0.000 0.855 23 Q N -5.304 114.537 119.800 0.069 0.000 2.578 23 Q HA 0.215 4.581 4.340 0.042 0.000 0.284 23 Q C -1.042 174.990 176.000 0.053 0.000 0.960 23 Q CA -2.052 53.783 55.803 0.054 0.000 0.809 23 Q CB 2.723 31.493 28.738 0.054 0.000 1.462 23 Q HN -0.671 7.650 8.270 0.084 0.000 0.392 24 T N 2.253 116.829 114.554 0.038 0.000 2.723 24 T HA -0.383 3.981 4.350 0.024 0.000 0.260 24 T C 0.205 174.932 174.700 0.044 0.000 1.019 24 T CA 2.307 64.425 62.100 0.031 0.000 1.155 24 T CB -0.201 68.679 68.868 0.020 0.000 1.024 24 T HN 0.243 8.503 8.240 0.033 0.000 0.491 25 C N 8.555 127.880 119.300 0.042 0.000 2.595 25 C HA -0.228 4.289 4.460 0.094 0.000 0.374 25 C C 0.810 175.831 174.990 0.052 0.000 1.250 25 C CA 1.056 60.114 59.018 0.066 0.000 1.595 25 C CB -0.892 26.882 27.740 0.056 0.000 2.257 25 C HN 0.278 8.524 8.230 0.027 0.000 0.568 26 V N 6.619 126.580 119.914 0.078 0.000 2.380 26 V HA -0.254 3.848 4.120 -0.030 0.000 0.251 26 V C -0.467 175.561 176.094 -0.110 0.000 1.063 26 V CA 2.241 64.560 62.300 0.030 0.000 1.055 26 V CB 0.506 32.423 31.823 0.156 0.000 0.657 26 V HN 0.100 8.355 8.190 0.107 0.000 0.455 27 H N -2.197 116.930 119.070 0.096 0.000 2.854 27 H HA 0.387 4.983 4.556 0.067 0.000 0.275 27 H C -2.344 173.065 175.328 0.135 0.000 1.198 27 H CA -2.720 53.394 56.048 0.110 0.000 1.489 27 H CB 1.494 31.355 29.762 0.165 0.000 1.519 27 H HN -0.151 8.274 8.280 0.261 0.011 0.503 28 P HA -0.028 4.550 4.420 0.112 -0.091 0.269 28 P C -1.528 175.870 177.300 0.163 0.000 1.263 28 P CA -0.064 63.107 63.100 0.117 0.000 0.813 28 P CB -0.332 31.395 31.700 0.045 0.000 0.868 29 V N 5.335 125.384 119.914 0.225 0.000 2.357 29 V HA 0.270 4.540 4.120 0.248 0.000 0.284 29 V C -1.282 174.981 176.094 0.282 0.000 1.018 29 V CA -2.456 60.022 62.300 0.296 0.000 0.841 29 V CB 2.769 34.863 31.823 0.452 0.000 0.991 29 V HN 0.306 8.631 8.190 0.225 0.000 0.437 30 S N 8.885 124.728 115.700 0.239 0.000 2.437 30 S HA 0.110 4.866 4.470 0.146 -0.199 0.304 30 S C 0.043 174.846 174.600 0.338 0.000 1.167 30 S CA -0.157 58.167 58.200 0.206 0.000 1.106 30 S CB -0.370 62.906 63.200 0.127 0.000 1.099 30 S HN 0.261 8.690 8.310 0.198 0.000 0.524 31 L N 4.993 126.391 121.223 0.292 0.000 2.464 31 L HA 0.217 4.693 4.340 0.227 0.000 0.264 31 L C 0.784 177.763 176.870 0.181 0.000 1.199 31 L CA -1.705 53.269 54.840 0.222 0.000 0.818 31 L CB -0.326 41.848 42.059 0.191 0.000 1.102 31 L HN 0.085 8.464 8.230 0.248 0.000 0.473 32 P HA -0.062 4.435 4.420 0.129 0.000 0.239 32 P C -1.087 176.239 177.300 0.042 0.000 1.184 32 P CA 1.151 64.317 63.100 0.109 0.000 0.760 32 P CB -0.394 31.371 31.700 0.108 0.000 0.884 33 C N -7.034 112.285 119.300 0.032 0.000 2.974 33 C HA 0.364 4.809 4.460 -0.024 0.000 0.282 33 C C -0.295 174.576 174.990 -0.198 0.000 1.292 33 C CA -1.795 57.210 59.018 -0.022 0.000 1.710 33 C CB -1.312 26.475 27.740 0.079 0.000 2.036 33 C HN -0.308 7.849 8.230 0.070 0.115 0.629 34 K N -1.890 118.429 120.400 -0.135 0.000 3.241 34 K HA -0.324 3.944 4.320 -0.087 0.000 0.270 34 K C -1.539 174.850 176.600 -0.352 0.000 1.118 34 K CA 0.887 57.051 56.287 -0.206 0.000 0.792 34 K CB -3.930 28.434 32.500 -0.227 0.000 1.283 34 K HN -0.047 8.120 8.250 -0.024 0.069 0.480 35 H N -3.617 115.472 119.070 0.032 0.000 2.943 35 H HA 0.160 4.633 4.556 -0.139 0.000 0.323 35 H C -2.030 173.153 175.328 -0.241 0.000 1.296 35 H CA -1.387 54.603 56.048 -0.097 0.000 1.155 35 H CB 4.274 34.087 29.762 0.085 0.000 1.882 35 H HN -0.781 7.539 8.280 0.067 0.000 0.553 36 V N -0.886 118.697 119.914 -0.552 0.000 2.686 36 V HA 0.502 4.758 4.120 -0.150 -0.225 0.306 36 V C -1.638 173.886 176.094 -0.949 0.000 1.065 36 V CA -0.689 61.329 62.300 -0.470 0.000 0.894 36 V CB 2.455 34.146 31.823 -0.219 0.000 1.004 36 V HN 0.333 8.010 8.190 -0.856 0.000 0.424 37 F N 2.447 122.448 119.950 0.086 0.000 2.685 37 F HA 0.333 4.891 4.527 0.052 0.000 0.315 37 F C -0.774 175.085 175.800 0.098 0.000 1.126 37 F CA -1.770 56.265 58.000 0.058 0.000 0.950 37 F CB 4.228 43.227 39.000 -0.001 0.000 1.360 37 F HN -0.329 8.042 8.300 0.117 0.000 0.469 38 C N 1.417 120.891 119.300 0.290 0.000 2.648 38 C HA 0.190 4.924 4.460 0.277 -0.107 0.415 38 C C 1.614 176.750 174.990 0.243 0.000 1.366 38 C CA 1.153 60.322 59.018 0.252 0.000 1.756 38 C CB -1.900 25.958 27.740 0.196 0.000 2.549 38 C HN 0.721 9.131 8.230 0.301 0.000 0.597 39 Y N 7.168 127.576 120.300 0.180 0.000 2.283 39 Y HA -0.501 4.141 4.550 0.154 0.000 0.285 39 Y C 0.523 176.442 175.900 0.030 0.000 1.176 39 Y CA 4.387 62.550 58.100 0.105 0.000 1.229 39 Y CB 0.036 38.509 38.460 0.023 0.000 0.975 39 Y HN 0.394 8.850 8.280 0.485 0.115 0.537 40 L N -3.115 118.130 121.223 0.036 0.000 2.202 40 L HA -0.188 4.052 4.340 -0.166 0.000 0.205 40 L C 1.418 178.233 176.870 -0.093 0.000 1.083 40 L CA 2.367 57.172 54.840 -0.058 0.000 0.790 40 L CB -0.174 41.908 42.059 0.038 0.000 0.942 40 L HN -0.379 7.901 8.230 0.171 0.052 0.452 41 C N -0.902 118.376 119.300 -0.036 0.000 2.432 41 C HA -0.233 4.162 4.460 -0.108 0.000 0.282 41 C C 1.956 176.823 174.990 -0.205 0.000 1.388 41 C CA 3.195 62.157 59.018 -0.093 0.000 1.777 41 C CB -1.897 25.836 27.740 -0.013 0.000 1.882 41 C HN -0.200 7.955 8.230 0.039 0.099 0.520 42 V N -0.455 119.349 119.914 -0.182 0.000 2.685 42 V HA -0.233 3.688 4.120 -0.333 0.000 0.244 42 V C 1.321 177.251 176.094 -0.275 0.000 1.054 42 V CA 2.631 64.780 62.300 -0.253 0.000 1.076 42 V CB -0.423 31.300 31.823 -0.166 0.000 0.725 42 V HN 0.040 8.122 8.190 -0.118 0.037 0.467 43 K N -1.316 118.899 120.400 -0.310 0.000 2.209 43 K HA -0.241 3.915 4.320 -0.273 0.000 0.204 43 K C 0.387 176.861 176.600 -0.211 0.000 1.048 43 K CA 2.328 58.433 56.287 -0.304 0.000 0.940 43 K CB 0.342 32.587 32.500 -0.425 0.000 0.729 43 K HN -0.704 7.342 8.250 -0.339 0.000 0.451 44 G N -2.714 105.965 108.800 -0.202 0.000 2.509 44 G HA2 -0.052 3.796 3.960 -0.187 0.000 0.216 44 G HA3 -0.052 3.828 3.960 -0.133 0.000 0.216 44 G C -1.819 172.991 174.900 -0.151 0.000 3.092 44 G CA -0.496 44.503 45.100 -0.167 0.000 0.700 44 G HN -0.707 7.430 8.290 -0.215 0.025 0.451 45 A N 3.744 126.443 122.820 -0.203 0.000 2.336 45 A HA 0.299 4.557 4.320 -0.104 0.000 0.291 45 A C 1.028 178.548 177.584 -0.107 0.000 1.266 45 A CA -0.992 50.941 52.037 -0.173 0.000 0.891 45 A CB 1.741 20.558 19.000 -0.305 0.000 1.366 45 A HN -0.593 7.397 8.150 -0.268 0.000 0.507 46 S N -0.787 114.911 115.700 -0.003 0.000 2.368 46 S HA -0.192 4.306 4.470 0.046 0.000 0.224 46 S C 0.411 175.097 174.600 0.143 0.000 1.029 46 S CA 2.274 60.529 58.200 0.090 0.000 0.988 46 S CB 0.091 63.392 63.200 0.169 0.000 0.838 46 S HN 0.343 8.671 8.310 0.030 0.000 0.462 47 W N -1.746 119.528 121.300 -0.043 0.000 2.570 47 W HA 0.363 4.997 4.660 -0.042 0.000 0.410 47 W C -2.082 174.397 176.519 -0.067 0.000 0.889 47 W CA -1.655 55.661 57.345 -0.048 0.000 2.386 47 W CB -0.329 29.106 29.460 -0.043 0.000 1.228 47 W HN -0.374 7.860 8.180 0.090 0.000 0.692 48 L N -0.874 120.110 121.223 -0.399 0.000 2.422 48 L HA 0.152 4.215 4.340 -0.462 0.000 0.264 48 L C -0.760 175.945 176.870 -0.274 0.000 0.984 48 L CA 0.566 55.117 54.840 -0.482 0.000 0.819 48 L CB 2.788 44.419 42.059 -0.713 0.000 1.330 48 L HN -0.956 6.942 8.230 -0.266 0.171 0.410 49 G N 0.648 109.309 108.800 -0.231 0.000 3.329 49 G HA2 0.222 4.088 3.960 -0.158 0.000 0.313 49 G HA3 0.222 4.109 3.960 -0.122 0.000 0.313 49 G C -0.082 174.720 174.900 -0.163 0.000 1.611 49 G CA -0.196 44.806 45.100 -0.163 0.000 0.991 49 G HN 0.229 8.367 8.290 -0.253 0.000 0.508 50 K N -0.224 120.065 120.400 -0.185 0.000 3.150 50 K HA -0.427 3.776 4.320 -0.195 0.000 0.267 50 K C -1.231 175.254 176.600 -0.192 0.000 1.028 50 K CA 1.077 57.259 56.287 -0.175 0.000 0.753 50 K CB -1.791 30.637 32.500 -0.120 0.000 1.288 50 K HN 0.430 8.559 8.250 -0.202 0.000 0.473 51 R N -4.998 115.352 120.500 -0.249 0.000 2.579 51 R HA 0.165 4.373 4.340 -0.220 0.000 0.260 51 R C -0.887 175.205 176.300 -0.346 0.000 1.103 51 R CA -0.869 55.083 56.100 -0.247 0.000 0.942 51 R CB 3.497 33.685 30.300 -0.186 0.000 1.251 51 R HN -0.299 7.796 8.270 -0.291 0.000 0.450 52 C N 1.761 120.861 119.300 -0.333 0.000 2.837 52 C HA -0.053 4.003 4.460 -0.673 0.000 0.381 52 C C 0.933 175.635 174.990 -0.481 0.000 1.298 52 C CA 0.483 59.220 59.018 -0.468 0.000 2.083 52 C CB 1.328 28.910 27.740 -0.263 0.000 2.664 52 C HN 0.184 8.263 8.230 -0.251 0.000 0.736 53 A N 4.020 126.460 122.820 -0.633 0.000 2.259 53 A HA 0.062 4.176 4.320 -0.344 0.000 0.213 53 A C -0.270 177.250 177.584 -0.107 0.000 1.209 53 A CA 1.544 53.344 52.037 -0.394 0.000 0.910 53 A CB 0.222 18.926 19.000 -0.495 0.000 0.946 53 A HN 0.433 7.991 8.150 -0.986 0.000 0.497 54 L N -3.198 117.936 121.223 -0.147 0.000 2.189 54 L HA -0.082 4.264 4.340 0.009 0.000 0.199 54 L C 1.185 178.057 176.870 0.004 0.000 1.074 54 L CA 2.659 57.463 54.840 -0.060 0.000 0.783 54 L CB 1.038 42.933 42.059 -0.274 0.000 0.955 54 L HN -0.444 7.606 8.230 -0.300 0.000 0.460 55 C N -6.728 112.601 119.300 0.049 0.000 3.230 55 C HA 0.215 4.732 4.460 0.094 0.000 0.300 55 C C -0.383 174.626 174.990 0.031 0.000 1.292 55 C CA -1.366 57.715 59.018 0.104 0.000 1.707 55 C CB 0.399 28.274 27.740 0.225 0.000 2.181 55 C HN -0.478 7.770 8.230 0.031 0.000 0.655 56 R N -2.415 118.063 120.500 -0.036 0.000 3.531 56 R HA -0.445 4.019 4.340 -0.145 -0.211 0.280 56 R C -1.251 175.012 176.300 -0.061 0.000 1.130 56 R CA 0.536 56.589 56.100 -0.078 0.000 0.757 56 R CB -2.461 27.812 30.300 -0.045 0.000 1.218 56 R HN -0.113 8.115 8.270 -0.070 0.000 0.454 57 Q N -0.852 118.921 119.800 -0.044 0.000 2.286 57 Q HA -0.114 4.212 4.340 -0.023 0.000 0.265 57 Q C 0.327 176.277 176.000 -0.083 0.000 1.080 57 Q CA -0.191 55.590 55.803 -0.037 0.000 0.906 57 Q CB 0.453 29.190 28.738 -0.001 0.000 1.227 57 Q HN -0.568 7.671 8.270 -0.027 0.015 0.409 58 E N 7.860 128.018 120.200 -0.069 0.000 2.694 58 E HA -0.312 3.978 4.350 -0.100 0.000 0.250 58 E C -0.383 176.158 176.600 -0.098 0.000 0.963 58 E CA 1.109 57.460 56.400 -0.081 0.000 0.949 58 E CB 0.237 29.907 29.700 -0.051 0.000 0.911 58 E HN 0.312 8.643 8.360 -0.048 0.000 0.500 59 I N 8.528 129.012 120.570 -0.143 0.000 2.331 59 I HA 0.189 4.253 4.170 -0.177 0.000 0.292 59 I C -1.419 174.648 176.117 -0.082 0.000 0.998 59 I CA -2.996 58.195 61.300 -0.182 0.000 1.267 59 I CB 0.236 38.028 38.000 -0.347 0.000 1.386 59 I HN -0.448 7.671 8.210 -0.151 0.000 0.476 60 P HA 0.168 4.600 4.420 0.021 0.000 0.271 60 P C 0.648 177.999 177.300 0.085 0.000 1.216 60 P CA -0.657 62.472 63.100 0.050 0.000 0.771 60 P CB 0.788 32.542 31.700 0.090 0.000 0.864 61 E N 2.706 122.936 120.200 0.050 0.000 2.171 61 E HA -0.476 3.899 4.350 0.043 0.000 0.197 61 E C 1.383 178.034 176.600 0.085 0.000 0.997 61 E CA 3.717 60.148 56.400 0.051 0.000 0.810 61 E CB -0.499 29.215 29.700 0.025 0.000 0.738 61 E HN 0.535 8.912 8.360 0.029 0.000 0.467 62 D N -1.502 118.950 120.400 0.088 0.000 2.219 62 D HA -0.191 4.727 4.640 0.054 -0.245 0.205 62 D C 1.311 177.675 176.300 0.106 0.000 0.970 62 D CA 2.678 56.725 54.000 0.077 0.000 0.851 62 D CB -0.423 40.411 40.800 0.057 0.000 0.943 62 D HN 0.131 8.519 8.370 0.078 0.029 0.488 63 F N -0.672 119.286 119.950 0.013 0.000 2.091 63 F HA -0.379 4.168 4.527 0.033 0.000 0.299 63 F C 0.376 176.205 175.800 0.048 0.000 1.103 63 F CA 3.250 61.266 58.000 0.027 0.000 1.228 63 F CB 0.341 39.350 39.000 0.016 0.000 0.984 63 F HN -0.260 8.038 8.300 0.275 0.167 0.477 64 L N -4.999 116.383 121.223 0.265 0.000 2.200 64 L HA -0.053 4.415 4.340 0.214 0.000 0.200 64 L C 0.358 177.292 176.870 0.107 0.000 1.072 64 L CA 0.880 55.834 54.840 0.191 0.000 0.787 64 L CB 0.581 42.727 42.059 0.146 0.000 0.957 64 L HN -0.891 7.510 8.230 0.285 0.000 0.459 65 D N 0.087 120.535 120.400 0.079 0.000 2.468 65 D HA 0.174 4.844 4.640 0.049 0.000 0.218 65 D C -1.636 174.682 176.300 0.031 0.000 1.155 65 D CA 0.005 54.034 54.000 0.049 0.000 0.924 65 D CB -1.103 39.720 40.800 0.038 0.000 1.029 65 D HN -0.235 8.190 8.370 0.091 0.000 0.515 66 S N 2.185 117.894 115.700 0.015 0.000 2.519 66 S HA 0.115 4.588 4.470 0.004 0.000 0.309 66 S C -0.173 174.424 174.600 -0.003 0.000 1.100 66 S CA -0.058 58.141 58.200 -0.002 0.000 1.059 66 S CB 0.663 63.847 63.200 -0.026 0.000 1.008 66 S HN -0.320 8.001 8.310 0.018 0.000 0.478 67 G N 4.805 113.603 108.800 -0.002 0.000 2.716 67 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.686 67 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.686 67 G C -2.837 172.063 174.900 0.001 0.000 1.337 67 G CA -1.122 43.976 45.100 -0.003 0.000 0.829 67 G HN 0.209 8.498 8.290 -0.000 0.000 0.599 68 P HA 0.181 4.603 4.420 0.003 0.000 0.272 68 P C -0.701 176.600 177.300 0.001 0.000 1.223 68 P CA -0.899 62.201 63.100 0.001 0.000 0.784 68 P CB 0.866 32.566 31.700 0.000 0.000 0.923 69 S N -0.138 115.563 115.700 0.002 0.000 2.393 69 S HA -0.313 4.159 4.470 0.004 0.000 0.235 69 S C 0.592 175.192 174.600 0.000 0.000 1.061 69 S CA 2.222 60.424 58.200 0.002 0.000 1.129 69 S CB 0.278 63.480 63.200 0.003 0.000 1.011 69 S HN 0.245 8.557 8.310 0.003 0.000 0.436 70 S N 0.196 115.896 115.700 -0.000 0.000 2.451 70 S HA 0.070 4.539 4.470 -0.002 0.000 0.301 70 S C -0.393 174.206 174.600 -0.003 0.000 1.116 70 S CA -0.588 57.611 58.200 -0.002 0.000 1.093 70 S CB 0.378 63.578 63.200 -0.001 0.000 1.017 70 S HN -0.490 7.820 8.310 0.000 0.000 0.482 71 G N 0.000 108.798 108.800 -0.004 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 71 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 71 G HN 0.000 8.287 8.290 -0.004 0.000 0.000