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 1k0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQKTLQVEG MSCQHCVKAV ETSVGELDGV SAVHVNLEAG KVDVSFDADK DATA SEQUENCE VSVKDIADAI EDQGYDVAKI EGR 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 4.501 4.480 0.035 0.000 0.000 1 M C 0.000 176.321 176.300 0.035 0.000 0.000 1 M CA 0.000 55.317 55.300 0.028 0.000 0.000 1 M CB 0.000 32.614 32.600 0.022 0.000 0.000 2 E N 0.074 120.313 120.200 0.064 0.000 2.561 2 E HA 0.200 4.578 4.350 0.047 0.000 0.254 2 E C -1.370 175.279 176.600 0.081 0.000 1.213 2 E CA -0.633 55.812 56.400 0.075 0.000 0.995 2 E CB 2.001 31.760 29.700 0.098 0.000 1.233 2 E HN 0.330 8.637 8.360 0.091 0.108 0.556 3 Q N -0.657 119.196 119.800 0.089 0.000 3.605 3 Q HA 0.158 4.664 4.340 0.055 -0.133 0.222 3 Q C -1.056 175.014 176.000 0.116 0.000 0.915 3 Q CA -0.487 55.359 55.803 0.071 0.000 0.731 3 Q CB 0.845 29.593 28.738 0.017 0.000 1.423 3 Q HN 0.262 8.584 8.270 0.086 0.000 0.446 4 K N 1.978 122.530 120.400 0.253 0.000 2.209 4 K HA 0.222 4.632 4.320 0.150 0.000 0.238 4 K C -1.741 175.038 176.600 0.299 0.000 1.028 4 K CA -0.356 56.095 56.287 0.273 0.000 0.935 4 K CB 2.233 34.870 32.500 0.229 0.000 1.162 4 K HN -0.300 8.195 8.250 0.407 0.000 0.485 5 T N 0.523 115.225 114.554 0.247 0.000 3.041 5 T HA 0.368 4.933 4.350 0.170 -0.113 0.321 5 T C -1.964 172.840 174.700 0.174 0.000 1.184 5 T CA -0.608 61.598 62.100 0.177 0.000 1.050 5 T CB 1.553 70.474 68.868 0.089 0.000 1.159 5 T HN -0.145 8.211 8.240 0.192 0.000 0.469 6 L N 7.330 128.657 121.223 0.174 0.000 2.282 6 L HA 0.310 4.895 4.340 0.116 -0.175 0.287 6 L C -1.257 175.664 176.870 0.085 0.000 1.075 6 L CA -0.608 54.312 54.840 0.133 0.000 0.839 6 L CB -0.632 41.521 42.059 0.155 0.000 1.219 6 L HN 0.758 9.078 8.230 0.150 0.000 0.434 7 Q N 4.850 124.690 119.800 0.067 0.000 2.395 7 Q HA -0.146 4.225 4.340 0.051 0.000 0.271 7 Q C -1.446 174.584 176.000 0.050 0.000 1.026 7 Q CA -0.009 55.825 55.803 0.052 0.000 0.900 7 Q CB 1.576 30.339 28.738 0.042 0.000 1.266 7 Q HN 0.546 8.854 8.270 0.064 0.000 0.430 8 V N 5.668 125.610 119.914 0.046 0.000 2.585 8 V HA -0.232 4.256 4.120 0.054 -0.335 0.296 8 V C -0.388 175.733 176.094 0.044 0.000 1.035 8 V CA 0.688 63.017 62.300 0.047 0.000 1.084 8 V CB 0.519 32.368 31.823 0.042 0.000 0.953 8 V HN 0.544 8.760 8.190 0.043 0.000 0.483 9 E N 8.281 128.512 120.200 0.052 0.000 2.021 9 E HA -0.162 4.213 4.350 0.042 0.000 0.189 9 E C 0.430 177.054 176.600 0.040 0.000 0.980 9 E CA 1.273 57.703 56.400 0.049 0.000 0.803 9 E CB 0.519 30.260 29.700 0.068 0.000 0.766 9 E HN 0.647 8.910 8.360 0.062 0.134 0.449 10 G N -3.953 104.874 108.800 0.044 0.000 4.187 10 G HA2 -0.094 3.880 3.960 0.024 0.000 0.174 10 G HA3 -0.094 3.879 3.960 0.021 0.000 0.174 10 G C -0.511 174.408 174.900 0.032 0.000 0.947 10 G CA -0.120 44.998 45.100 0.029 0.000 0.940 10 G HN -0.294 8.031 8.290 0.058 0.000 0.410 11 M N 0.640 120.271 119.600 0.052 0.000 2.198 11 M HA -0.032 4.470 4.480 0.036 0.000 0.292 11 M C -0.243 176.090 176.300 0.055 0.000 1.150 11 M CA 0.747 56.084 55.300 0.061 0.000 1.168 11 M CB 0.717 33.391 32.600 0.125 0.000 1.388 11 M HN -0.266 8.066 8.290 0.071 0.000 0.447 12 S N -1.303 114.428 115.700 0.052 0.000 2.745 12 S HA 0.152 4.651 4.470 0.050 0.000 0.232 12 S C -1.420 173.208 174.600 0.047 0.000 0.804 12 S CA 0.096 58.322 58.200 0.044 0.000 1.071 12 S CB 0.479 63.695 63.200 0.027 0.000 1.480 12 S HN 0.259 8.602 8.310 0.055 0.000 0.467 13 C N 4.583 123.927 119.300 0.074 0.000 2.250 13 C HA 0.248 4.740 4.460 0.054 0.000 0.319 13 C C -0.411 174.651 174.990 0.121 0.000 1.124 13 C CA -1.260 57.810 59.018 0.086 0.000 1.527 13 C CB -0.966 26.836 27.740 0.103 0.000 2.001 13 C HN 0.474 8.759 8.230 0.092 0.000 0.435 14 Q N 7.708 127.585 119.800 0.129 0.000 2.234 14 Q HA -0.401 3.996 4.340 0.095 0.000 0.206 14 Q C 0.941 177.047 176.000 0.178 0.000 0.980 14 Q CA 3.061 58.950 55.803 0.143 0.000 0.869 14 Q CB 0.075 28.903 28.738 0.149 0.000 0.912 14 Q HN 0.766 9.097 8.270 0.103 0.000 0.436 15 H N -0.724 118.362 119.070 0.026 0.000 2.363 15 H HA -0.158 4.406 4.556 0.013 0.000 0.301 15 H C 2.037 177.378 175.328 0.022 0.000 1.074 15 H CA 2.482 58.543 56.048 0.021 0.000 1.354 15 H CB 0.412 30.188 29.762 0.024 0.000 1.397 15 H HN -0.409 7.963 8.280 0.298 0.087 0.516 16 C N -0.971 118.425 119.300 0.160 0.000 2.437 16 C HA -0.308 4.197 4.460 0.076 0.000 0.284 16 C C 2.749 177.743 174.990 0.007 0.000 1.208 16 C CA 4.274 63.347 59.018 0.092 0.000 1.764 16 C CB -1.321 26.527 27.740 0.181 0.000 2.039 16 C HN -0.633 7.716 8.230 0.197 0.000 0.444 17 V N -1.078 118.847 119.914 0.018 0.000 2.250 17 V HA -0.544 3.541 4.120 -0.058 0.000 0.250 17 V C 1.401 177.478 176.094 -0.029 0.000 1.060 17 V CA 3.780 66.070 62.300 -0.017 0.000 1.030 17 V CB -1.107 30.723 31.823 0.013 0.000 0.643 17 V HN -0.546 7.683 8.190 0.065 0.000 0.445 18 K N -0.945 119.442 120.400 -0.023 0.000 2.211 18 K HA -0.327 4.081 4.320 -0.038 -0.111 0.204 18 K C 1.873 178.438 176.600 -0.058 0.000 1.047 18 K CA 2.896 59.154 56.287 -0.047 0.000 0.935 18 K CB -0.814 31.642 32.500 -0.073 0.000 0.728 18 K HN -0.079 8.171 8.250 0.000 0.000 0.452 19 A N -0.603 122.183 122.820 -0.057 0.000 1.908 19 A HA -0.200 4.086 4.320 -0.057 0.000 0.218 19 A C 2.278 179.831 177.584 -0.051 0.000 1.181 19 A CA 2.902 54.907 52.037 -0.053 0.000 0.627 19 A CB -0.692 18.283 19.000 -0.041 0.000 0.818 19 A HN 0.106 8.074 8.150 -0.045 0.155 0.445 20 V N -1.631 118.247 119.914 -0.059 0.000 2.446 20 V HA -0.345 3.746 4.120 -0.049 0.000 0.244 20 V C 1.492 177.562 176.094 -0.040 0.000 1.039 20 V CA 3.259 65.526 62.300 -0.054 0.000 1.045 20 V CB -0.573 31.206 31.823 -0.074 0.000 0.681 20 V HN -0.429 7.613 8.190 -0.065 0.109 0.459 21 E N 0.866 121.042 120.200 -0.040 0.000 2.113 21 E HA -0.502 3.826 4.350 -0.036 0.000 0.210 21 E C 2.169 178.748 176.600 -0.034 0.000 1.040 21 E CA 3.831 60.209 56.400 -0.036 0.000 0.847 21 E CB -0.232 29.446 29.700 -0.035 0.000 0.755 21 E HN 0.300 8.528 8.360 -0.043 0.107 0.459 22 T N -0.827 113.706 114.554 -0.035 0.000 2.684 22 T HA -0.332 4.000 4.350 -0.030 0.000 0.267 22 T C 2.244 176.929 174.700 -0.025 0.000 1.036 22 T CA 4.264 66.345 62.100 -0.031 0.000 1.148 22 T CB -0.130 68.717 68.868 -0.036 0.000 0.863 22 T HN -0.295 7.923 8.240 -0.041 -0.002 0.436 23 S N 0.956 116.642 115.700 -0.025 0.000 2.359 23 S HA -0.254 4.206 4.470 -0.016 0.000 0.224 23 S C 2.533 177.126 174.600 -0.013 0.000 1.035 23 S CA 3.541 61.730 58.200 -0.018 0.000 1.018 23 S CB -0.585 62.603 63.200 -0.020 0.000 0.876 23 S HN -0.798 7.422 8.310 -0.029 0.073 0.448 24 V N 2.263 122.170 119.914 -0.013 0.000 2.469 24 V HA -0.372 3.753 4.120 0.008 0.000 0.251 24 V C 2.255 178.343 176.094 -0.009 0.000 1.064 24 V CA 3.846 66.144 62.300 -0.003 0.000 1.066 24 V CB -1.086 30.737 31.823 -0.001 0.000 0.667 24 V HN 0.616 8.687 8.190 -0.019 0.108 0.461 25 G N -1.739 107.050 108.800 -0.020 0.000 2.501 25 G HA2 -0.374 3.569 3.960 -0.028 0.000 0.220 25 G HA3 -0.374 3.622 3.960 -0.023 -0.050 0.220 25 G C 0.031 174.923 174.900 -0.013 0.000 1.114 25 G CA 1.556 46.643 45.100 -0.021 0.000 0.757 25 G HN -0.088 8.068 8.290 -0.022 0.121 0.559 26 E N -0.362 119.833 120.200 -0.008 0.000 2.150 26 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 26 E C 0.799 177.399 176.600 -0.000 0.000 0.985 26 E CA 1.037 57.434 56.400 -0.005 0.000 0.814 26 E CB 0.383 30.080 29.700 -0.004 0.000 0.752 26 E HN -0.316 7.867 8.360 -0.008 0.172 0.466 27 L N 0.784 122.010 121.223 0.005 0.000 2.623 27 L HA -0.060 4.287 4.340 0.011 0.000 0.281 27 L C 0.721 177.597 176.870 0.011 0.000 1.150 27 L CA -1.046 53.801 54.840 0.013 0.000 0.965 27 L CB -2.975 39.101 42.059 0.028 0.000 1.303 27 L HN -0.240 7.878 8.230 0.005 0.114 0.467 28 D N 6.569 126.973 120.400 0.007 0.000 2.558 28 D HA -0.494 4.147 4.640 0.001 0.000 0.190 28 D C 1.209 177.514 176.300 0.008 0.000 1.047 28 D CA 3.303 57.305 54.000 0.005 0.000 0.880 28 D CB 0.163 40.966 40.800 0.005 0.000 0.926 28 D HN -0.086 8.257 8.370 0.005 0.030 0.465 29 G N -2.026 106.785 108.800 0.017 0.000 2.574 29 G HA2 -0.212 3.761 3.960 0.023 0.000 0.220 29 G HA3 -0.212 3.772 3.960 0.041 0.000 0.220 29 G C 0.411 175.327 174.900 0.027 0.000 1.173 29 G CA 0.610 45.726 45.100 0.028 0.000 0.772 29 G HN -0.418 7.868 8.290 0.019 0.015 0.585 30 V N 1.307 121.235 119.914 0.024 0.000 2.486 30 V HA -0.391 3.732 4.120 0.005 0.000 0.290 30 V C -0.008 176.062 176.094 -0.041 0.000 0.991 30 V CA 1.283 63.577 62.300 -0.011 0.000 1.142 30 V CB -0.552 31.254 31.823 -0.028 0.000 0.926 30 V HN -0.001 8.100 8.190 0.024 0.104 0.472 31 S N 7.362 123.029 115.700 -0.056 0.000 2.395 31 S HA -0.145 4.302 4.470 -0.039 0.000 0.225 31 S C -0.407 174.135 174.600 -0.096 0.000 1.027 31 S CA 2.003 60.167 58.200 -0.061 0.000 0.965 31 S CB 0.772 63.940 63.200 -0.054 0.000 0.812 31 S HN 0.731 8.917 8.310 -0.051 0.093 0.482 32 A N -3.709 119.013 122.820 -0.163 0.000 2.597 32 A HA 0.176 4.424 4.320 -0.120 0.000 0.292 32 A C -3.098 174.316 177.584 -0.285 0.000 1.057 32 A CA -0.203 51.712 52.037 -0.203 0.000 0.674 32 A CB 2.148 20.977 19.000 -0.285 0.000 1.278 32 A HN -0.867 7.165 8.150 -0.197 0.000 0.416 33 V N -2.507 117.286 119.914 -0.202 0.000 2.532 33 V HA 0.372 4.317 4.120 -0.292 0.000 0.294 33 V C -1.828 174.289 176.094 0.038 0.000 1.036 33 V CA -0.369 61.829 62.300 -0.171 0.000 0.876 33 V CB 2.180 33.925 31.823 -0.131 0.000 1.012 33 V HN 0.076 8.212 8.190 -0.090 0.000 0.432 34 H N 8.239 127.244 119.070 -0.108 0.000 2.439 34 H HA 0.318 4.840 4.556 -0.056 0.000 0.239 34 H C -0.562 174.733 175.328 -0.055 0.000 1.432 34 H CA -2.082 53.925 56.048 -0.068 0.000 1.373 34 H CB 0.827 30.556 29.762 -0.055 0.000 1.463 34 H HN 0.984 9.109 8.280 -0.085 0.103 0.530 35 V N 4.641 124.590 119.914 0.059 0.000 2.434 35 V HA -0.246 3.888 4.120 0.024 0.000 0.281 35 V C -0.707 175.405 176.094 0.030 0.000 1.005 35 V CA 2.243 64.561 62.300 0.029 0.000 1.089 35 V CB 0.202 32.032 31.823 0.012 0.000 0.978 35 V HN -0.002 8.365 8.190 0.050 -0.148 0.474 36 N N 7.326 126.046 118.700 0.033 0.000 2.628 36 N HA 0.209 4.962 4.740 0.022 0.000 0.299 36 N C 0.342 175.871 175.510 0.031 0.000 1.834 36 N CA -0.234 52.832 53.050 0.027 0.000 0.871 36 N CB 1.560 40.062 38.487 0.024 0.000 1.377 36 N HN -0.207 8.102 8.380 0.037 0.092 0.493 37 L N -1.791 119.454 121.223 0.036 0.000 2.021 37 L HA -0.228 4.136 4.340 0.041 0.000 0.215 37 L C 0.075 176.966 176.870 0.034 0.000 1.074 37 L CA 3.221 58.084 54.840 0.040 0.000 0.760 37 L CB -0.589 41.499 42.059 0.049 0.000 0.889 37 L HN -0.016 8.236 8.230 0.036 0.000 0.433 38 E N -3.873 116.346 120.200 0.031 0.000 2.072 38 E HA -0.305 4.060 4.350 0.025 0.000 0.191 38 E C 1.328 177.940 176.600 0.020 0.000 0.985 38 E CA 1.645 58.060 56.400 0.025 0.000 0.801 38 E CB -0.474 29.240 29.700 0.024 0.000 0.750 38 E HN -0.315 8.056 8.360 0.033 0.009 0.452 39 A N -1.245 121.587 122.820 0.019 0.000 1.970 39 A HA 0.006 4.333 4.320 0.012 0.000 0.216 39 A C 0.318 177.913 177.584 0.018 0.000 1.170 39 A CA 1.060 53.106 52.037 0.015 0.000 0.645 39 A CB 0.267 19.273 19.000 0.010 0.000 0.816 39 A HN -0.113 7.972 8.150 0.020 0.077 0.447 40 G N -3.243 105.571 108.800 0.023 0.000 4.262 40 G HA2 0.078 4.052 3.960 0.023 0.000 0.140 40 G HA3 0.078 4.054 3.960 0.026 0.000 0.140 40 G C -2.200 172.718 174.900 0.031 0.000 1.200 40 G CA 0.499 45.614 45.100 0.026 0.000 1.048 40 G HN 0.285 8.491 8.290 0.025 0.099 0.358 41 K N -1.612 118.809 120.400 0.036 0.000 2.680 41 K HA 0.334 4.680 4.320 0.042 0.000 0.295 41 K C -2.171 174.454 176.600 0.042 0.000 1.052 41 K CA -1.356 54.956 56.287 0.042 0.000 0.863 41 K CB 2.878 35.405 32.500 0.045 0.000 1.549 41 K HN -0.581 7.690 8.250 0.035 0.000 0.391 42 V N -2.598 117.342 119.914 0.043 0.000 2.353 42 V HA 0.208 4.588 4.120 0.032 -0.240 0.264 42 V C -1.077 175.025 176.094 0.013 0.000 1.049 42 V CA -0.799 61.518 62.300 0.029 0.000 0.896 42 V CB 0.714 32.551 31.823 0.023 0.000 1.025 42 V HN -0.200 8.020 8.190 0.050 0.000 0.475 43 D N 9.331 129.734 120.400 0.006 0.000 2.313 43 D HA 0.196 4.832 4.640 -0.008 0.000 0.239 43 D C -1.622 174.569 176.300 -0.182 0.000 1.142 43 D CA 0.822 54.803 54.000 -0.032 0.000 0.847 43 D CB 1.920 42.732 40.800 0.020 0.000 1.082 43 D HN 0.153 8.548 8.370 0.041 0.000 0.480 44 V N 5.691 125.414 119.914 -0.319 0.000 2.709 44 V HA 0.217 4.125 4.120 -0.550 -0.119 0.308 44 V C -0.277 175.430 176.094 -0.645 0.000 1.062 44 V CA -1.264 60.620 62.300 -0.694 0.000 0.901 44 V CB 3.815 34.880 31.823 -1.264 0.000 1.003 44 V HN 0.563 8.639 8.190 -0.189 0.000 0.425 45 S N 8.197 123.608 115.700 -0.482 0.000 2.912 45 S HA 0.315 4.869 4.470 -0.080 -0.132 0.184 45 S C -1.056 173.489 174.600 -0.092 0.000 1.390 45 S CA -1.018 57.060 58.200 -0.203 0.000 1.088 45 S CB -1.134 61.955 63.200 -0.185 0.000 1.284 45 S HN 0.872 8.768 8.310 -0.516 0.104 0.502 46 F N 1.601 121.524 119.950 -0.046 0.000 2.529 46 F HA -0.186 4.321 4.527 -0.034 0.000 0.365 46 F C -0.098 175.685 175.800 -0.028 0.000 1.102 46 F CA 0.757 58.737 58.000 -0.033 0.000 1.271 46 F CB 0.540 39.525 39.000 -0.027 0.000 1.120 46 F HN -0.821 7.509 8.300 0.144 0.056 0.579 47 D N 4.026 124.524 120.400 0.163 0.000 2.470 47 D HA 0.006 4.690 4.640 0.073 0.000 0.226 47 D C 0.302 176.640 176.300 0.064 0.000 1.196 47 D CA -1.074 52.977 54.000 0.085 0.000 0.979 47 D CB -0.779 40.051 40.800 0.049 0.000 1.059 47 D HN 0.226 8.694 8.370 0.163 0.000 0.515 48 A N 7.111 129.960 122.820 0.048 0.000 2.139 48 A HA -0.256 4.161 4.320 -0.019 -0.109 0.221 48 A C 0.934 178.519 177.584 0.001 0.000 1.159 48 A CA 2.408 54.447 52.037 0.003 0.000 0.662 48 A CB -0.229 18.765 19.000 -0.009 0.000 0.796 48 A HN 0.052 8.242 8.150 0.067 0.000 0.463 49 D N -3.872 116.534 120.400 0.010 0.000 2.348 49 D HA -0.060 4.581 4.640 0.000 0.000 0.211 49 D C 1.107 177.411 176.300 0.006 0.000 0.998 49 D CA 1.238 55.241 54.000 0.005 0.000 0.873 49 D CB 0.616 41.420 40.800 0.007 0.000 0.925 49 D HN -0.107 8.624 8.370 0.020 -0.349 0.524 50 K N -1.388 119.019 120.400 0.012 0.000 2.353 50 K HA 0.177 4.502 4.320 0.007 0.000 0.206 50 K C -0.856 175.750 176.600 0.011 0.000 1.191 50 K CA 0.682 56.976 56.287 0.012 0.000 0.897 50 K CB 3.283 35.793 32.500 0.017 0.000 1.283 50 K HN -0.299 7.786 8.250 0.018 0.175 0.477 51 V N -0.367 119.558 119.914 0.018 0.000 2.808 51 V HA 0.419 4.540 4.120 0.002 0.000 0.308 51 V C -2.488 173.605 176.094 -0.002 0.000 1.099 51 V CA -2.444 59.865 62.300 0.014 0.000 0.920 51 V CB 3.123 34.966 31.823 0.033 0.000 1.014 51 V HN 0.154 8.361 8.190 0.030 0.000 0.425 52 S N 6.464 122.140 115.700 -0.040 0.000 2.585 52 S HA 0.313 4.705 4.470 -0.130 0.000 0.277 52 S C 1.153 175.648 174.600 -0.175 0.000 1.241 52 S CA -1.046 57.089 58.200 -0.110 0.000 1.041 52 S CB 0.892 64.035 63.200 -0.095 0.000 0.987 52 S HN 0.112 8.403 8.310 -0.031 0.000 0.512 53 V N 1.917 121.580 119.914 -0.418 0.000 2.280 53 V HA -0.588 3.012 4.120 -0.866 0.000 0.258 53 V C 1.537 177.475 176.094 -0.260 0.000 1.081 53 V CA 4.282 66.185 62.300 -0.662 0.000 1.070 53 V CB -0.223 31.032 31.823 -0.947 0.000 0.666 53 V HN 0.521 8.420 8.190 -0.485 0.000 0.450 54 K N -0.759 119.535 120.400 -0.177 0.000 2.090 54 K HA -0.460 3.812 4.320 -0.080 0.000 0.218 54 K C 1.785 178.357 176.600 -0.047 0.000 1.055 54 K CA 3.164 59.398 56.287 -0.090 0.000 0.941 54 K CB -0.939 31.518 32.500 -0.072 0.000 0.722 54 K HN -0.025 8.100 8.250 -0.198 0.006 0.458 55 D N -2.126 118.253 120.400 -0.035 0.000 2.137 55 D HA -0.269 4.369 4.640 -0.003 0.000 0.193 55 D C 2.232 178.547 176.300 0.027 0.000 0.993 55 D CA 3.062 57.062 54.000 0.000 0.000 0.846 55 D CB -0.348 40.459 40.800 0.011 0.000 0.990 55 D HN -0.045 8.175 8.370 -0.055 0.117 0.448 56 I N 0.386 121.001 120.570 0.075 0.000 2.163 56 I HA -0.501 3.725 4.170 0.093 0.000 0.243 56 I C 1.705 177.888 176.117 0.110 0.000 1.085 56 I CA 3.539 64.921 61.300 0.138 0.000 1.347 56 I CB -0.287 37.920 38.000 0.344 0.000 1.044 56 I HN -0.687 7.570 8.210 0.079 0.000 0.408 57 A N -0.021 122.855 122.820 0.093 0.000 1.869 57 A HA -0.566 3.809 4.320 0.093 0.000 0.218 57 A C 1.576 179.176 177.584 0.027 0.000 1.203 57 A CA 3.780 55.849 52.037 0.054 0.000 0.638 57 A CB -1.268 17.724 19.000 -0.013 0.000 0.831 57 A HN 0.654 8.735 8.150 0.065 0.108 0.450 58 D N -1.603 118.803 120.400 0.009 0.000 2.123 58 D HA -0.336 4.307 4.640 0.006 0.000 0.196 58 D C 1.935 178.233 176.300 -0.004 0.000 0.992 58 D CA 3.285 57.287 54.000 0.003 0.000 0.833 58 D CB 0.102 40.901 40.800 -0.002 0.000 0.954 58 D HN -0.229 8.033 8.370 0.001 0.109 0.455 59 A N -0.011 122.810 122.820 0.001 0.000 1.865 59 A HA -0.301 4.007 4.320 -0.020 0.000 0.217 59 A C 2.343 179.901 177.584 -0.044 0.000 1.191 59 A CA 3.173 55.202 52.037 -0.014 0.000 0.623 59 A CB -0.563 18.439 19.000 0.004 0.000 0.826 59 A HN 0.122 8.101 8.150 0.014 0.180 0.444 60 I N -2.110 118.442 120.570 -0.031 0.000 2.394 60 I HA -0.499 3.606 4.170 -0.107 0.000 0.251 60 I C 1.819 177.862 176.117 -0.123 0.000 1.136 60 I CA 3.866 65.124 61.300 -0.070 0.000 1.425 60 I CB -0.145 37.846 38.000 -0.016 0.000 1.079 60 I HN 0.261 8.475 8.210 0.007 0.000 0.425 61 E N 0.717 120.884 120.200 -0.055 0.000 2.049 61 E HA -0.404 3.954 4.350 0.014 0.000 0.198 61 E C 2.262 178.796 176.600 -0.109 0.000 1.007 61 E CA 3.330 59.713 56.400 -0.027 0.000 0.809 61 E CB -0.521 29.194 29.700 0.024 0.000 0.749 61 E HN -0.410 7.863 8.360 -0.019 0.075 0.450 62 D N -1.132 119.207 120.400 -0.101 0.000 2.230 62 D HA -0.241 4.388 4.640 -0.020 0.000 0.189 62 D C 1.188 177.342 176.300 -0.242 0.000 1.006 62 D CA 2.574 56.515 54.000 -0.098 0.000 0.853 62 D CB 0.533 41.292 40.800 -0.068 0.000 0.959 62 D HN -0.318 8.014 8.370 -0.063 0.000 0.449 63 Q N -5.132 114.418 119.800 -0.416 0.000 2.088 63 Q HA 0.206 4.039 4.340 -0.844 0.000 0.270 63 Q C -1.146 174.419 176.000 -0.726 0.000 0.854 63 Q CA -0.726 54.725 55.803 -0.587 0.000 1.104 63 Q CB 1.778 30.400 28.738 -0.193 0.000 1.251 63 Q HN -0.549 7.535 8.270 -0.311 0.000 0.436 64 G N -1.587 106.702 108.800 -0.851 0.000 2.907 64 G HA2 0.180 4.083 3.960 -0.257 0.000 0.200 64 G HA3 0.180 4.028 3.960 -0.247 -0.036 0.200 64 G C -1.410 173.315 174.900 -0.292 0.000 1.101 64 G CA -0.198 44.647 45.100 -0.424 0.000 0.806 64 G HN 0.038 7.806 8.290 -0.870 0.000 0.640 65 Y N -2.629 117.688 120.300 0.028 0.000 2.630 65 Y HA -0.494 4.071 4.550 0.024 0.000 0.041 65 Y C -2.085 173.832 175.900 0.028 0.000 1.819 65 Y CA 0.616 58.731 58.100 0.026 0.000 1.325 65 Y CB -3.198 35.276 38.460 0.023 0.000 1.976 65 Y HN -0.032 8.004 8.280 -0.407 0.000 0.273 66 D N -2.027 118.465 120.400 0.152 0.000 3.221 66 D HA -0.066 4.632 4.640 0.095 0.000 0.622 66 D C -0.856 175.491 176.300 0.079 0.000 0.388 66 D CA 0.917 54.976 54.000 0.098 0.000 1.080 66 D CB 1.715 42.561 40.800 0.077 0.000 1.329 66 D HN 0.373 9.177 8.370 0.158 -0.338 0.272 67 V N 2.683 122.643 119.914 0.076 0.000 2.324 67 V HA -0.243 3.919 4.120 0.070 0.000 0.244 67 V C 0.012 176.141 176.094 0.059 0.000 1.144 67 V CA 1.156 63.496 62.300 0.067 0.000 1.158 67 V CB -1.027 30.832 31.823 0.061 0.000 1.254 67 V HN -0.134 8.102 8.190 0.078 0.000 0.492 68 A N 9.132 131.984 122.820 0.053 0.000 1.841 68 A HA -0.070 4.275 4.320 0.042 0.000 0.214 68 A C -0.993 176.611 177.584 0.033 0.000 1.195 68 A CA 2.071 54.133 52.037 0.042 0.000 0.611 68 A CB 0.861 19.884 19.000 0.037 0.000 0.835 68 A HN 0.867 9.026 8.150 0.056 0.025 0.443 69 K N -7.910 112.511 120.400 0.034 0.000 2.660 69 K HA 0.194 4.523 4.320 0.014 0.000 0.285 69 K C -2.511 174.106 176.600 0.029 0.000 0.997 69 K CA -1.083 55.217 56.287 0.021 0.000 0.861 69 K CB 1.690 34.198 32.500 0.013 0.000 1.469 69 K HN -0.742 7.534 8.250 0.042 0.000 0.395 70 I N -2.382 118.193 120.570 0.009 0.000 2.588 70 I HA 0.516 4.935 4.170 0.055 -0.216 0.283 70 I C -0.439 175.686 176.117 0.014 0.000 1.119 70 I CA 0.151 61.457 61.300 0.010 0.000 1.419 70 I CB -0.433 37.528 38.000 -0.066 0.000 1.394 70 I HN 0.446 8.649 8.210 -0.012 0.000 0.562 71 E N 7.569 127.791 120.200 0.036 0.000 3.770 71 E HA 0.139 4.498 4.350 0.016 0.000 0.331 71 E C 0.899 177.518 176.600 0.030 0.000 0.714 71 E CA -0.795 55.622 56.400 0.028 0.000 1.547 71 E CB 1.272 30.992 29.700 0.033 0.000 2.420 71 E HN 0.371 8.769 8.360 0.063 0.000 0.501 72 G N 2.054 110.878 108.800 0.041 0.000 3.024 72 G HA2 -0.346 3.639 3.960 0.042 0.000 0.339 72 G HA3 -0.346 3.649 3.960 0.057 0.000 0.339 72 G C -0.362 174.552 174.900 0.025 0.000 1.200 72 G CA 1.098 46.223 45.100 0.042 0.000 0.968 72 G HN -0.067 8.248 8.290 0.042 0.000 0.593 73 R N 0.000 120.510 120.500 0.017 0.000 2.786 73 R HA 0.000 4.344 4.340 0.007 0.000 0.208 73 R CA 0.000 56.105 56.100 0.007 0.000 0.921 73 R CB 0.000 30.307 30.300 0.011 0.000 0.687 73 R HN 0.000 8.280 8.270 0.017 0.000 0.535