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 2fmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTIGPNTcS IDDYKPYccQ SMSGPAGSPG LLNLIPVDLS ASLGcVVGVI DATA SEQUENCE GSQcGASVKc cKDDVTNTGN SFLIINAANc VA 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 3.123 117.680 114.554 0.004 0.000 2.775 2 T HA 0.036 4.388 4.350 0.004 0.000 0.287 2 T C -0.216 174.486 174.700 0.004 0.000 0.909 2 T CA 0.265 62.368 62.100 0.005 0.000 1.081 2 T CB -0.611 68.261 68.868 0.008 0.000 0.891 2 T HN 0.336 8.579 8.240 0.005 0.000 0.544 3 T N 7.767 122.323 114.554 0.003 0.000 2.727 3 T HA 0.180 4.677 4.350 0.001 -0.147 0.295 3 T C -0.131 174.570 174.700 0.001 0.000 0.915 3 T CA 0.349 62.450 62.100 0.001 0.000 1.066 3 T CB 0.186 69.054 68.868 0.001 0.000 0.891 3 T HN 0.093 8.335 8.240 0.002 0.000 0.516 4 I N 8.277 128.847 120.570 0.000 0.000 2.452 4 I HA -0.041 4.130 4.170 0.001 0.000 0.287 4 I C -0.834 175.281 176.117 -0.003 0.000 1.079 4 I CA 0.547 61.846 61.300 -0.001 0.000 1.387 4 I CB 0.308 38.304 38.000 -0.005 0.000 1.404 4 I HN 0.410 8.619 8.210 -0.000 0.000 0.522 5 G N 5.288 114.087 108.800 -0.001 0.000 2.537 5 G HA2 0.527 4.486 3.960 -0.002 0.000 0.323 5 G HA3 0.527 4.488 3.960 0.001 0.000 0.323 5 G C -1.990 172.910 174.900 0.001 0.000 1.207 5 G CA -2.396 42.703 45.100 -0.001 0.000 0.976 5 G HN 0.047 8.337 8.290 0.000 0.000 0.487 6 P HA -0.002 4.420 4.420 0.003 0.000 0.226 6 P C -1.266 176.041 177.300 0.012 0.000 1.153 6 P CA 0.968 64.071 63.100 0.005 0.000 0.777 6 P CB 0.814 32.516 31.700 0.003 0.000 0.794 7 N N -4.332 114.374 118.700 0.010 0.000 2.538 7 N HA 0.102 4.853 4.740 0.019 0.000 0.291 7 N C 0.768 176.284 175.510 0.010 0.000 1.323 7 N CA -0.989 52.069 53.050 0.013 0.000 0.934 7 N CB -0.671 37.822 38.487 0.010 0.000 1.255 7 N HN -0.389 7.938 8.380 0.007 0.057 0.509 8 T N 1.449 116.009 114.554 0.010 0.000 2.612 8 T HA -0.153 4.198 4.350 0.002 0.000 0.259 8 T C 0.774 175.472 174.700 -0.003 0.000 1.065 8 T CA 2.504 64.606 62.100 0.004 0.000 1.167 8 T CB 0.370 69.242 68.868 0.006 0.000 0.863 8 T HN -0.557 7.620 8.240 0.013 0.072 0.407 9 c N 2.008 120.607 118.600 -0.002 0.000 3.335 9 c HA 0.372 4.927 4.570 -0.024 0.000 0.217 9 c C -0.539 173.561 174.090 0.017 0.000 1.330 9 c CA -2.720 53.595 56.329 -0.024 0.000 1.470 9 c CB -1.146 41.309 42.510 -0.092 0.000 1.806 9 c HN 0.257 8.495 8.230 0.013 0.000 0.468 10 S N 2.648 118.370 115.700 0.036 0.000 4.175 10 S HA 0.034 4.561 4.470 0.095 0.000 0.193 10 S C -0.641 174.008 174.600 0.083 0.000 1.373 10 S CA 0.294 58.534 58.200 0.067 0.000 0.908 10 S CB -1.276 61.950 63.200 0.043 0.000 1.547 10 S HN 0.278 8.600 8.310 0.021 0.000 0.440 11 I N 2.837 123.489 120.570 0.137 0.000 3.233 11 I HA -0.203 4.025 4.170 0.098 0.000 0.228 11 I C 0.753 176.982 176.117 0.187 0.000 1.039 11 I CA 1.253 62.650 61.300 0.161 0.000 1.455 11 I CB 0.437 38.550 38.000 0.188 0.000 1.311 11 I HN 0.150 8.387 8.210 0.162 0.070 0.437 12 D N -0.730 119.852 120.400 0.304 0.000 2.507 12 D HA 0.007 4.677 4.640 0.049 0.000 0.280 12 D C -0.551 175.775 176.300 0.043 0.000 1.219 12 D CA -0.800 53.247 54.000 0.077 0.000 1.085 12 D CB 1.074 41.796 40.800 -0.130 0.000 1.134 12 D HN -0.587 8.156 8.370 0.621 0.000 0.583 13 D N -0.390 119.962 120.400 -0.080 0.000 2.541 13 D HA -0.141 4.504 4.640 0.009 0.000 0.231 13 D C -1.480 174.757 176.300 -0.105 0.000 1.163 13 D CA 0.450 54.416 54.000 -0.057 0.000 1.077 13 D CB -1.459 39.302 40.800 -0.065 0.000 1.110 13 D HN 0.121 8.422 8.370 -0.114 0.000 0.499 14 Y N 2.319 122.633 120.300 0.023 0.000 2.323 14 Y HA -0.093 4.488 4.550 0.052 0.000 0.331 14 Y C 0.147 176.070 175.900 0.037 0.000 1.092 14 Y CA -0.057 58.068 58.100 0.041 0.000 1.150 14 Y CB 2.313 40.799 38.460 0.043 0.000 1.200 14 Y HN -0.431 7.939 8.280 0.203 0.031 0.472 15 K N 6.342 126.890 120.400 0.248 0.000 2.248 15 K HA 0.361 4.698 4.320 0.028 0.000 0.281 15 K C -2.230 174.434 176.600 0.107 0.000 1.054 15 K CA -2.281 54.069 56.287 0.104 0.000 0.903 15 K CB 0.197 32.735 32.500 0.064 0.000 1.077 15 K HN 0.221 8.654 8.250 0.306 0.000 0.474 16 P HA 0.371 5.045 4.420 0.104 -0.192 0.271 16 P C -0.779 176.428 177.300 -0.156 0.000 1.216 16 P CA -0.442 62.656 63.100 -0.002 0.000 0.776 16 P CB 0.466 32.152 31.700 -0.023 0.000 0.881 17 Y N 1.566 121.892 120.300 0.043 0.000 2.457 17 Y HA 0.728 5.544 4.550 0.053 -0.234 0.343 17 Y C -0.861 175.060 175.900 0.037 0.000 0.994 17 Y CA -1.500 56.630 58.100 0.048 0.000 1.031 17 Y CB 4.692 43.188 38.460 0.060 0.000 1.246 17 Y HN 1.043 9.356 8.280 0.229 0.105 0.449 18 c N 0.006 118.711 118.600 0.175 0.000 2.298 18 c HA 0.990 5.826 4.570 0.099 -0.207 0.323 18 c C -0.669 173.486 174.090 0.109 0.000 1.284 18 c CA -3.428 52.967 56.329 0.109 0.000 1.577 18 c CB -0.154 42.391 42.510 0.059 0.000 2.249 18 c HN 0.163 8.491 8.230 0.162 0.000 0.497 19 c N 3.795 122.444 118.600 0.081 0.000 3.311 19 c HA 0.331 4.929 4.570 0.045 0.000 0.325 19 c C -1.781 172.327 174.090 0.031 0.000 1.352 19 c CA -1.193 55.169 56.329 0.056 0.000 1.308 19 c CB 3.304 45.855 42.510 0.067 0.000 1.619 19 c HN 0.800 9.074 8.230 0.073 0.000 0.469 20 Q N -0.206 119.603 119.800 0.015 0.000 2.344 20 Q HA 0.033 4.379 4.340 0.010 0.000 0.253 20 Q C 0.042 176.046 176.000 0.007 0.000 1.050 20 Q CA 0.699 56.506 55.803 0.008 0.000 0.912 20 Q CB 0.308 29.046 28.738 -0.001 0.000 1.258 20 Q HN 0.525 8.800 8.270 0.010 0.000 0.443 21 S N 5.690 121.395 115.700 0.008 0.000 2.573 21 S HA 0.145 4.618 4.470 0.006 0.000 0.244 21 S C 0.182 174.784 174.600 0.002 0.000 0.984 21 S CA 1.069 59.273 58.200 0.006 0.000 1.001 21 S CB -0.028 63.177 63.200 0.008 0.000 0.788 21 S HN 0.144 8.460 8.310 0.010 0.000 0.456 22 M N -1.401 118.200 119.600 0.001 0.000 2.394 22 M HA 0.209 4.688 4.480 -0.000 0.000 0.266 22 M C -0.421 175.878 176.300 -0.001 0.000 1.098 22 M CA 1.414 56.714 55.300 -0.000 0.000 1.149 22 M CB -0.260 32.339 32.600 -0.001 0.000 1.369 22 M HN -0.167 8.036 8.290 0.001 0.088 0.450 23 S N -0.506 115.192 115.700 -0.002 0.000 6.019 23 S HA 0.108 4.577 4.470 -0.002 0.000 0.113 23 S C -0.849 173.749 174.600 -0.003 0.000 1.136 23 S CA -0.121 58.077 58.200 -0.003 0.000 1.404 23 S CB 1.664 64.861 63.200 -0.004 0.000 2.048 23 S HN 0.063 8.372 8.310 -0.002 0.000 0.602 24 G N 2.217 111.013 108.800 -0.006 0.000 2.238 24 G HA2 0.044 3.998 3.960 -0.010 0.000 0.276 24 G HA3 0.044 3.999 3.960 -0.008 0.000 0.276 24 G C -2.959 171.931 174.900 -0.017 0.000 1.744 24 G CA -0.131 44.963 45.100 -0.010 0.000 0.912 24 G HN -0.342 7.944 8.290 -0.007 0.000 0.744 25 P HA 0.189 4.593 4.420 -0.026 0.000 0.268 25 P C -0.849 176.427 177.300 -0.040 0.000 1.485 25 P CA -0.672 62.408 63.100 -0.033 0.000 1.102 25 P CB -0.638 31.036 31.700 -0.043 0.000 1.501 26 A N 4.390 127.193 122.820 -0.028 0.000 1.832 26 A HA -0.118 4.185 4.320 -0.028 0.000 0.214 26 A C 0.423 177.989 177.584 -0.030 0.000 1.200 26 A CA 1.072 53.093 52.037 -0.026 0.000 0.610 26 A CB 0.308 19.299 19.000 -0.016 0.000 0.842 26 A HN 0.416 8.553 8.150 -0.022 0.000 0.444 27 G N -1.871 106.914 108.800 -0.025 0.000 2.301 27 G HA2 -0.138 3.806 3.960 -0.026 0.000 0.194 27 G HA3 -0.138 3.805 3.960 -0.028 0.000 0.194 27 G C -1.066 173.825 174.900 -0.016 0.000 1.266 27 G CA -0.641 44.445 45.100 -0.024 0.000 1.210 27 G HN -0.146 8.131 8.290 -0.021 0.000 0.524 28 S N 3.764 119.455 115.700 -0.014 0.000 2.455 28 S HA 0.157 4.621 4.470 -0.009 0.000 0.278 28 S C -1.798 172.797 174.600 -0.008 0.000 1.216 28 S CA -0.860 57.334 58.200 -0.010 0.000 1.055 28 S CB 0.114 63.309 63.200 -0.009 0.000 0.939 28 S HN 0.198 8.498 8.310 -0.016 0.000 0.494 29 P HA -0.044 4.373 4.420 -0.005 0.000 0.265 29 P C -1.005 176.293 177.300 -0.003 0.000 1.193 29 P CA 0.078 63.176 63.100 -0.005 0.000 0.765 29 P CB 0.835 32.532 31.700 -0.004 0.000 0.823 30 G N 0.955 109.753 108.800 -0.002 0.000 2.894 30 G HA2 0.031 3.990 3.960 -0.000 0.000 0.164 30 G HA3 0.031 3.990 3.960 -0.000 0.000 0.164 30 G C -1.629 173.272 174.900 0.001 0.000 1.180 30 G CA -0.156 44.944 45.100 -0.000 0.000 0.997 30 G HN -0.166 8.123 8.290 -0.002 0.000 0.572 31 L N 2.177 123.401 121.223 0.002 0.000 2.480 31 L HA 0.184 4.526 4.340 0.002 0.000 0.243 31 L C -1.190 175.683 176.870 0.004 0.000 1.315 31 L CA -0.032 54.810 54.840 0.003 0.000 1.231 31 L CB -0.494 41.567 42.059 0.004 0.000 1.444 31 L HN 0.125 8.356 8.230 0.002 0.000 0.409 32 L N 1.319 122.544 121.223 0.003 0.000 2.334 32 L HA 0.195 4.539 4.340 0.006 0.000 0.272 32 L C -0.565 176.307 176.870 0.004 0.000 1.020 32 L CA -0.862 53.980 54.840 0.004 0.000 0.812 32 L CB 1.298 43.359 42.059 0.003 0.000 1.264 32 L HN -0.550 7.631 8.230 0.002 0.051 0.439 33 N N 0.523 119.226 118.700 0.006 0.000 2.529 33 N HA 0.016 4.758 4.740 0.004 0.000 0.278 33 N C 0.464 175.977 175.510 0.004 0.000 1.146 33 N CA -0.020 53.033 53.050 0.005 0.000 0.980 33 N CB 1.026 39.516 38.487 0.006 0.000 1.124 33 N HN 0.040 8.424 8.380 0.007 0.000 0.458 34 L N 1.219 122.443 121.223 0.003 0.000 2.376 34 L HA -0.039 4.302 4.340 0.002 0.000 0.219 34 L C 0.714 177.586 176.870 0.002 0.000 1.133 34 L CA 0.874 55.715 54.840 0.002 0.000 0.816 34 L CB 0.175 42.235 42.059 0.001 0.000 0.933 34 L HN 0.226 8.457 8.230 0.003 0.000 0.449 35 I N -2.188 118.384 120.570 0.003 0.000 2.404 35 I HA 0.154 4.326 4.170 0.003 0.000 0.293 35 I C -2.076 174.045 176.117 0.005 0.000 0.992 35 I CA -3.030 58.272 61.300 0.003 0.000 1.149 35 I CB 0.820 38.822 38.000 0.003 0.000 1.315 35 I HN -0.576 7.921 8.210 0.003 -0.285 0.446 36 P HA -0.020 4.406 4.420 0.011 0.000 0.262 36 P C -1.114 176.190 177.300 0.007 0.000 1.199 36 P CA -0.391 62.714 63.100 0.008 0.000 0.763 36 P CB -0.145 31.559 31.700 0.007 0.000 0.790 37 V N 5.865 125.785 119.914 0.010 0.000 2.347 37 V HA 0.147 4.270 4.120 0.005 0.000 0.280 37 V C -0.418 175.680 176.094 0.007 0.000 1.021 37 V CA -0.755 61.550 62.300 0.008 0.000 0.847 37 V CB 0.685 32.513 31.823 0.008 0.000 0.990 37 V HN 0.071 8.269 8.190 0.013 0.000 0.444 38 D N 6.210 126.612 120.400 0.003 0.000 2.671 38 D HA 0.082 4.722 4.640 -0.001 0.000 0.273 38 D C -0.368 175.930 176.300 -0.003 0.000 1.264 38 D CA -0.038 53.962 54.000 -0.001 0.000 0.788 38 D CB 2.990 43.788 40.800 -0.003 0.000 1.324 38 D HN -0.010 8.361 8.370 0.002 0.000 0.424 39 L N 0.977 122.196 121.223 -0.006 0.000 2.395 39 L HA -0.055 4.282 4.340 -0.004 0.000 0.218 39 L C 0.054 176.920 176.870 -0.007 0.000 1.130 39 L CA 1.424 56.261 54.840 -0.006 0.000 0.826 39 L CB 0.216 42.270 42.059 -0.008 0.000 0.941 39 L HN 0.321 8.546 8.230 -0.008 0.000 0.451 40 S N -1.168 114.526 115.700 -0.009 0.000 3.386 40 S HA 0.142 4.608 4.470 -0.007 0.000 0.181 40 S C -0.748 173.846 174.600 -0.009 0.000 0.763 40 S CA -0.261 57.934 58.200 -0.009 0.000 0.847 40 S CB 2.016 65.207 63.200 -0.013 0.000 0.980 40 S HN -0.039 8.629 8.310 -0.011 -0.364 0.676 41 A N 0.607 123.419 122.820 -0.013 0.000 2.532 41 A HA 0.177 4.493 4.320 -0.006 0.000 0.296 41 A C -2.152 175.425 177.584 -0.012 0.000 1.058 41 A CA -0.064 51.966 52.037 -0.011 0.000 0.729 41 A CB 2.101 21.093 19.000 -0.012 0.000 1.285 41 A HN -0.517 7.763 8.150 -0.017 -0.140 0.396 42 S N 4.041 119.740 115.700 -0.001 0.000 2.423 42 S HA -0.046 4.429 4.470 0.009 0.000 0.302 42 S C -1.056 173.553 174.600 0.016 0.000 1.143 42 S CA 0.168 58.376 58.200 0.012 0.000 1.080 42 S CB -0.050 63.165 63.200 0.026 0.000 1.081 42 S HN 0.179 8.490 8.310 0.001 0.000 0.522 43 L N 6.719 127.945 121.223 0.005 0.000 2.298 43 L HA 0.222 4.568 4.340 0.011 0.000 0.284 43 L C -1.238 175.683 176.870 0.086 0.000 1.013 43 L CA -0.647 54.193 54.840 -0.000 0.000 0.824 43 L CB 2.363 44.373 42.059 -0.082 0.000 1.221 43 L HN -0.341 7.881 8.230 -0.014 0.000 0.418 44 G N 3.658 112.546 108.800 0.146 0.000 3.102 44 G HA2 0.299 4.692 3.960 0.722 0.000 0.345 44 G HA3 0.299 4.366 3.960 0.178 0.000 0.345 44 G C -1.618 173.422 174.900 0.234 0.000 1.200 44 G CA -0.644 44.647 45.100 0.318 0.000 1.163 44 G HN 0.285 8.623 8.290 0.079 0.000 0.465 45 c N 1.095 119.920 118.600 0.374 0.000 3.213 45 c HA 0.282 4.977 4.570 0.209 0.000 0.319 45 c C -1.871 172.548 174.090 0.547 0.000 1.386 45 c CA -1.657 54.869 56.329 0.327 0.000 1.494 45 c CB 3.312 45.978 42.510 0.260 0.000 1.905 45 c HN -0.502 8.005 8.230 0.462 0.000 0.456 46 V N -4.809 115.367 119.914 0.437 0.000 2.815 46 V HA 0.507 4.884 4.120 0.428 0.000 0.314 46 V C -1.298 174.852 176.094 0.093 0.000 1.064 46 V CA -2.439 60.058 62.300 0.328 0.000 0.952 46 V CB 2.594 34.525 31.823 0.180 0.000 1.020 46 V HN -0.215 8.165 8.190 0.316 0.000 0.439 47 V N -0.769 119.045 119.914 -0.167 0.000 2.599 47 V HA 0.307 4.069 4.120 -0.960 -0.218 0.300 47 V C 1.090 177.062 176.094 -0.204 0.000 1.034 47 V CA -0.733 61.294 62.300 -0.454 0.000 1.115 47 V CB -0.665 30.947 31.823 -0.353 0.000 0.934 47 V HN 0.149 8.315 8.190 -0.040 0.000 0.485 48 G N 5.389 114.068 108.800 -0.200 0.000 2.394 48 G HA2 0.034 3.964 3.960 -0.050 0.000 0.298 48 G HA3 0.034 3.956 3.960 -0.063 0.000 0.298 48 G C -0.720 174.138 174.900 -0.070 0.000 1.087 48 G CA -0.619 44.430 45.100 -0.085 0.000 1.035 48 G HN 0.383 8.357 8.290 -0.307 0.132 0.420 49 V N 4.920 124.806 119.914 -0.047 0.000 2.585 49 V HA -0.172 3.923 4.120 -0.041 0.000 0.296 49 V C 0.501 176.581 176.094 -0.023 0.000 1.035 49 V CA 0.050 62.330 62.300 -0.034 0.000 1.084 49 V CB 0.832 32.642 31.823 -0.022 0.000 0.953 49 V HN -0.464 7.703 8.190 -0.039 0.000 0.483 50 I N 2.157 122.715 120.570 -0.020 0.000 2.598 50 I HA 0.020 4.410 4.170 -0.012 -0.227 0.284 50 I C 1.306 177.418 176.117 -0.009 0.000 1.140 50 I CA 0.140 61.432 61.300 -0.013 0.000 1.420 50 I CB -0.642 37.352 38.000 -0.010 0.000 1.387 50 I HN 0.058 8.254 8.210 -0.023 0.000 0.553 51 G N 7.137 115.933 108.800 -0.006 0.000 2.213 51 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.236 51 G HA3 -0.399 3.558 3.960 -0.004 0.000 0.236 51 G C -0.507 174.391 174.900 -0.004 0.000 0.991 51 G CA -0.182 44.916 45.100 -0.004 0.000 0.629 51 G HN 1.048 9.229 8.290 -0.006 0.106 0.517 52 S N 2.117 117.814 115.700 -0.005 0.000 2.632 52 S HA 0.172 4.640 4.470 -0.003 0.000 0.271 52 S C -1.086 173.513 174.600 -0.002 0.000 1.260 52 S CA -0.216 57.982 58.200 -0.004 0.000 1.010 52 S CB 1.611 64.808 63.200 -0.006 0.000 0.965 52 S HN -0.253 7.867 8.310 -0.008 0.185 0.534 53 Q N 1.116 120.916 119.800 -0.000 0.000 2.325 53 Q HA 0.231 4.707 4.340 0.002 -0.135 0.262 53 Q C -0.602 175.400 176.000 0.004 0.000 0.968 53 Q CA -0.372 55.432 55.803 0.002 0.000 0.877 53 Q CB 1.705 30.444 28.738 0.001 0.000 1.253 53 Q HN 0.152 8.421 8.270 -0.000 0.000 0.448 54 c N 5.330 123.934 118.600 0.006 0.000 2.281 54 c HA 0.226 4.801 4.570 0.009 0.000 0.323 54 c C 0.725 174.821 174.090 0.010 0.000 1.270 54 c CA -0.278 56.057 56.329 0.010 0.000 1.559 54 c CB 1.166 43.686 42.510 0.017 0.000 2.239 54 c HN 0.615 8.849 8.230 0.006 0.000 0.488 55 G N 6.218 115.022 108.800 0.007 0.000 3.284 55 G HA2 0.018 3.981 3.960 0.005 0.000 0.251 55 G HA3 0.018 3.980 3.960 0.003 0.000 0.251 55 G C -1.521 173.383 174.900 0.007 0.000 0.913 55 G CA 0.432 45.535 45.100 0.006 0.000 1.947 55 G HN 0.645 8.938 8.290 0.006 0.000 0.635 56 A N 1.033 123.860 122.820 0.012 0.000 2.515 56 A HA 0.502 4.828 4.320 0.010 0.000 0.299 56 A C -1.653 175.942 177.584 0.019 0.000 1.179 56 A CA -0.575 51.471 52.037 0.015 0.000 0.656 56 A CB 2.031 21.043 19.000 0.019 0.000 1.306 56 A HN -0.177 7.895 8.150 0.013 0.086 0.459 57 S N 0.006 115.719 115.700 0.021 0.000 2.505 57 S HA 0.120 4.600 4.470 0.017 0.000 0.276 57 S C -1.012 173.610 174.600 0.036 0.000 1.274 57 S CA 0.224 58.438 58.200 0.022 0.000 1.053 57 S CB 0.131 63.341 63.200 0.017 0.000 0.919 57 S HN -0.133 8.189 8.310 0.020 0.000 0.490 58 V N 5.410 125.344 119.914 0.033 0.000 2.407 58 V HA 0.633 5.029 4.120 0.071 -0.234 0.278 58 V C 0.262 176.383 176.094 0.044 0.000 1.037 58 V CA -1.707 60.622 62.300 0.047 0.000 0.900 58 V CB 0.284 32.127 31.823 0.033 0.000 0.983 58 V HN 0.472 8.676 8.190 0.022 0.000 0.459 59 K N 4.073 124.520 120.400 0.077 0.000 2.352 59 K HA 0.490 4.820 4.320 0.015 0.000 0.240 59 K C -2.096 174.563 176.600 0.099 0.000 1.017 59 K CA -2.882 53.439 56.287 0.057 0.000 0.851 59 K CB 3.128 35.656 32.500 0.046 0.000 1.261 59 K HN 1.000 9.213 8.250 0.122 0.110 0.451 60 c N -0.240 118.378 118.600 0.031 0.000 2.319 60 c HA 0.583 5.424 4.570 0.194 -0.155 0.323 60 c C -1.162 173.009 174.090 0.135 0.000 1.277 60 c CA -0.073 56.294 56.329 0.063 0.000 1.517 60 c CB 0.207 42.627 42.510 -0.150 0.000 2.206 60 c HN 0.219 8.425 8.230 -0.039 0.000 0.486 61 c N 6.102 124.945 118.600 0.405 0.000 2.498 61 c HA 0.736 5.678 4.570 0.335 -0.170 0.316 61 c C -1.640 172.720 174.090 0.449 0.000 1.209 61 c CA -1.174 55.380 56.329 0.375 0.000 1.518 61 c CB 3.889 46.449 42.510 0.083 0.000 2.147 61 c HN 1.257 9.680 8.230 0.508 0.112 0.483 62 K N 4.828 125.421 120.400 0.322 0.000 2.339 62 K HA 0.307 4.643 4.320 0.027 0.000 0.264 62 K C -2.182 174.433 176.600 0.025 0.000 0.986 62 K CA -0.744 55.555 56.287 0.020 0.000 0.866 62 K CB 1.855 34.126 32.500 -0.382 0.000 1.103 62 K HN 0.957 9.328 8.250 0.408 0.124 0.441 63 D N 3.356 123.770 120.400 0.023 0.000 2.742 63 D HA -0.031 4.603 4.640 -0.010 0.000 0.262 63 D C -2.589 173.717 176.300 0.009 0.000 1.240 63 D CA -0.769 53.234 54.000 0.006 0.000 0.752 63 D CB 3.011 43.809 40.800 -0.003 0.000 1.290 63 D HN -0.035 8.358 8.370 0.038 0.000 0.420 64 D N -1.697 118.699 120.400 -0.007 0.000 2.392 64 D HA 0.247 4.887 4.640 0.000 0.000 0.228 64 D C -0.559 175.731 176.300 -0.016 0.000 1.074 64 D CA -0.626 53.369 54.000 -0.008 0.000 0.838 64 D CB 0.837 41.628 40.800 -0.015 0.000 1.067 64 D HN 0.029 8.390 8.370 -0.015 0.000 0.511 65 V N 2.583 122.491 119.914 -0.010 0.000 2.617 65 V HA 0.120 4.210 4.120 -0.049 0.000 0.298 65 V C 0.266 176.341 176.094 -0.032 0.000 1.048 65 V CA -0.707 61.574 62.300 -0.031 0.000 0.964 65 V CB 0.834 32.639 31.823 -0.029 0.000 1.004 65 V HN 0.122 8.315 8.190 0.006 0.000 0.466 66 T N 4.237 118.764 114.554 -0.044 0.000 2.845 66 T HA 0.200 4.535 4.350 -0.025 0.000 0.288 66 T C -0.169 174.509 174.700 -0.038 0.000 0.980 66 T CA -0.688 61.392 62.100 -0.035 0.000 1.071 66 T CB 1.778 70.627 68.868 -0.032 0.000 0.941 66 T HN 0.113 8.318 8.240 -0.058 0.000 0.487 67 N N 3.399 122.085 118.700 -0.023 0.000 2.300 67 N HA -0.166 4.561 4.740 -0.021 0.000 0.179 67 N C 0.737 176.239 175.510 -0.013 0.000 1.016 67 N CA 1.515 54.555 53.050 -0.017 0.000 0.876 67 N CB 0.186 38.668 38.487 -0.008 0.000 0.979 67 N HN 0.464 8.833 8.380 -0.018 0.000 0.432 68 T N -5.699 108.848 114.554 -0.012 0.000 3.129 68 T HA 0.056 4.406 4.350 -0.001 0.000 0.251 68 T C 0.568 175.262 174.700 -0.010 0.000 1.117 68 T CA -0.406 61.690 62.100 -0.007 0.000 1.034 68 T CB -0.052 68.813 68.868 -0.005 0.000 0.968 68 T HN -0.396 7.817 8.240 -0.014 0.019 0.526 69 G N 3.038 111.823 108.800 -0.025 0.000 2.605 69 G HA2 -0.124 3.821 3.960 -0.024 0.000 0.215 69 G HA3 -0.124 3.803 3.960 -0.055 0.000 0.215 69 G C -0.103 174.782 174.900 -0.025 0.000 1.279 69 G CA 0.542 45.622 45.100 -0.034 0.000 0.831 69 G HN -0.504 7.557 8.290 -0.031 0.210 0.560 70 N N -1.159 117.512 118.700 -0.049 0.000 2.815 70 N HA 0.182 4.945 4.740 0.038 0.000 0.315 70 N C -0.786 174.759 175.510 0.059 0.000 1.320 70 N CA -1.010 52.041 53.050 0.002 0.000 0.846 70 N CB 2.644 41.093 38.487 -0.064 0.000 1.344 70 N HN -0.232 8.096 8.380 -0.087 0.000 0.593 71 S N -1.557 114.249 115.700 0.178 0.000 2.650 71 S HA -0.054 4.485 4.470 0.115 0.000 0.219 71 S C -1.236 173.540 174.600 0.294 0.000 0.960 71 S CA 1.272 59.585 58.200 0.187 0.000 0.925 71 S CB 0.072 63.367 63.200 0.160 0.000 0.775 71 S HN 0.141 8.594 8.310 0.238 0.000 0.525 72 F N -3.692 116.276 119.950 0.030 0.000 2.741 72 F HA 0.195 4.747 4.527 0.041 0.000 0.313 72 F C -2.836 172.999 175.800 0.058 0.000 1.153 72 F CA -2.499 55.527 58.000 0.044 0.000 0.931 72 F CB 1.057 40.085 39.000 0.047 0.000 1.335 72 F HN -0.915 7.397 8.300 0.196 0.106 0.460 73 L N 0.209 121.350 121.223 -0.135 0.000 2.462 73 L HA 0.034 4.236 4.340 -0.230 0.000 0.283 73 L C -0.810 175.763 176.870 -0.495 0.000 1.166 73 L CA -0.523 54.195 54.840 -0.203 0.000 0.964 73 L CB -1.266 40.858 42.059 0.108 0.000 1.294 73 L HN 0.066 8.406 8.230 0.184 0.000 0.449 74 I N 3.787 123.838 120.570 -0.864 0.000 2.529 74 I HA -0.120 3.616 4.170 -0.723 0.000 0.284 74 I C -0.334 175.603 176.117 -0.300 0.000 1.082 74 I CA -0.151 60.729 61.300 -0.701 0.000 1.406 74 I CB 1.559 39.206 38.000 -0.589 0.000 1.405 74 I HN -0.538 7.203 8.210 -0.781 0.000 0.548 75 I N 8.196 128.619 120.570 -0.244 0.000 2.342 75 I HA -0.027 4.138 4.170 -0.224 -0.129 0.291 75 I C 0.042 176.071 176.117 -0.146 0.000 1.010 75 I CA -0.515 60.634 61.300 -0.252 0.000 1.308 75 I CB -0.140 37.599 38.000 -0.434 0.000 1.400 75 I HN 0.123 8.218 8.210 -0.191 0.000 0.488 76 N N 6.036 124.673 118.700 -0.105 0.000 2.364 76 N HA -0.341 4.362 4.740 -0.062 0.000 0.183 76 N C 0.323 175.801 175.510 -0.053 0.000 1.022 76 N CA 2.558 55.569 53.050 -0.065 0.000 0.883 76 N CB 0.583 39.044 38.487 -0.044 0.000 0.965 76 N HN 0.700 9.480 8.380 -0.100 -0.459 0.438 77 A N -3.678 119.103 122.820 -0.066 0.000 2.860 77 A HA -0.316 3.971 4.320 -0.054 0.000 0.267 77 A C -0.231 177.346 177.584 -0.012 0.000 1.421 77 A CA 0.933 52.943 52.037 -0.044 0.000 0.831 77 A CB -2.074 16.902 19.000 -0.042 0.000 1.041 77 A HN 0.313 8.349 8.150 -0.097 0.055 0.623 78 A N -1.596 121.221 122.820 -0.006 0.000 1.841 78 A HA -0.223 4.099 4.320 0.003 0.000 0.214 78 A C 0.054 177.659 177.584 0.034 0.000 1.195 78 A CA 1.713 53.755 52.037 0.008 0.000 0.611 78 A CB 0.291 19.291 19.000 0.001 0.000 0.835 78 A HN 0.219 8.319 8.150 -0.016 0.040 0.443 79 N N -1.956 116.784 118.700 0.066 0.000 2.851 79 N HA 0.175 4.984 4.740 0.115 0.000 0.248 79 N C -2.441 173.207 175.510 0.230 0.000 1.221 79 N CA -0.493 52.643 53.050 0.144 0.000 0.847 79 N CB 0.264 38.839 38.487 0.147 0.000 1.150 79 N HN -0.351 8.063 8.380 0.056 0.000 0.507 80 c N 1.599 120.269 118.600 0.117 0.000 2.417 80 c HA 0.723 5.520 4.570 0.119 -0.156 0.324 80 c C -0.312 173.773 174.090 -0.008 0.000 1.240 80 c CA -0.631 55.737 56.329 0.065 0.000 1.632 80 c CB 1.666 44.182 42.510 0.010 0.000 2.241 80 c HN 0.535 8.810 8.230 0.074 0.000 0.499 81 V N 3.368 123.223 119.914 -0.098 0.000 2.540 81 V HA 0.525 4.596 4.120 -0.081 0.000 0.302 81 V C -1.953 174.083 176.094 -0.096 0.000 1.035 81 V CA -2.155 60.065 62.300 -0.134 0.000 0.873 81 V CB 1.945 33.608 31.823 -0.266 0.000 0.992 81 V HN 1.149 9.160 8.190 -0.119 0.108 0.428 82 A N 0.000 122.784 122.820 -0.060 0.000 2.254 82 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 82 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 82 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 82 A HN 0.000 8.118 8.150 -0.053 0.000 0.486