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 2fin_1_B DATA FIRST_RESID 1 DATA SEQUENCE APMGSDPPTA ccFSYTARKL PRNFVVDYYE TSSLcSQPAV VFQTAASAQV DATA SEQUENCE cADPSESWVQ EYVYDLELN 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 4.319 4.320 -0.001 0.000 0.000 1 A C 0.000 177.584 177.584 -0.001 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 2 P HA -0.061 4.359 4.420 0.000 0.000 0.257 2 P C -0.527 176.773 177.300 -0.000 0.000 1.162 2 P CA -0.033 63.067 63.100 -0.000 0.000 0.762 2 P CB 0.415 32.115 31.700 0.000 0.000 0.753 3 M N 3.869 123.469 119.600 0.000 0.000 2.240 3 M HA -0.113 4.367 4.480 -0.000 0.000 0.317 3 M C 0.792 177.093 176.300 0.001 0.000 1.087 3 M CA 0.080 55.380 55.300 0.000 0.000 1.176 3 M CB 1.214 33.814 32.600 0.001 0.000 1.439 3 M HN -0.148 8.142 8.290 0.000 0.000 0.452 4 G N 0.794 109.595 108.800 0.000 0.000 2.636 4 G HA2 0.005 3.965 3.960 0.001 0.000 0.246 4 G HA3 0.005 3.965 3.960 0.001 0.000 0.246 4 G C -0.513 174.388 174.900 0.002 0.000 1.216 4 G CA -0.695 44.406 45.100 0.001 0.000 0.854 4 G HN 0.021 8.311 8.290 0.000 0.000 0.572 5 S N -0.663 115.038 115.700 0.002 0.000 2.534 5 S HA -0.234 4.237 4.470 0.003 0.000 0.217 5 S C 0.150 174.752 174.600 0.004 0.000 1.097 5 S CA 1.328 59.530 58.200 0.003 0.000 1.288 5 S CB 0.409 63.611 63.200 0.003 0.000 1.109 5 S HN -0.096 8.215 8.310 0.002 0.000 0.398 6 D N 0.559 120.962 120.400 0.005 0.000 2.613 6 D HA 0.434 5.078 4.640 0.006 0.000 0.312 6 D C -2.509 173.796 176.300 0.008 0.000 1.202 6 D CA -2.458 51.546 54.000 0.007 0.000 0.825 6 D CB -0.132 40.673 40.800 0.008 0.000 1.113 6 D HN -0.123 8.250 8.370 0.005 0.000 0.502 7 P HA 0.032 4.456 4.420 0.007 0.000 0.257 7 P C -1.645 175.663 177.300 0.013 0.000 1.162 7 P CA -0.488 62.617 63.100 0.008 0.000 0.762 7 P CB 0.011 31.715 31.700 0.006 0.000 0.753 8 P HA -0.220 4.217 4.420 0.028 0.000 0.222 8 P C -0.470 176.849 177.300 0.032 0.000 0.846 8 P CA 1.130 64.246 63.100 0.028 0.000 1.068 8 P CB 0.365 32.083 31.700 0.031 0.000 0.669 9 T N -5.428 109.151 114.554 0.040 0.000 2.769 9 T HA -0.035 4.327 4.350 0.020 0.000 0.306 9 T C -2.179 172.555 174.700 0.056 0.000 1.859 9 T CA 0.233 62.354 62.100 0.036 0.000 1.001 9 T CB -0.053 68.834 68.868 0.033 0.000 1.946 9 T HN -0.450 7.816 8.240 0.044 0.000 0.523 10 A N 3.534 126.373 122.820 0.031 0.000 3.365 10 A HA 0.328 4.714 4.320 0.111 0.000 0.258 10 A C -1.867 175.707 177.584 -0.016 0.000 0.964 10 A CA -0.071 51.993 52.037 0.047 0.000 0.988 10 A CB 0.631 19.650 19.000 0.031 0.000 1.193 10 A HN 0.428 8.582 8.150 0.006 0.000 0.508 11 c N -0.965 117.559 118.600 -0.128 0.000 2.364 11 c HA 0.193 4.670 4.570 -0.155 0.000 0.356 11 c C 0.179 173.912 174.090 -0.594 0.000 1.201 11 c CA -0.320 55.836 56.329 -0.288 0.000 2.227 11 c CB 0.329 42.652 42.510 -0.312 0.000 2.387 11 c HN -0.373 7.795 8.230 -0.104 0.000 0.546 12 c N 3.746 122.112 118.600 -0.389 0.000 2.652 12 c HA 0.090 4.569 4.570 -0.152 0.000 0.412 12 c C -0.051 173.643 174.090 -0.660 0.000 1.294 12 c CA 0.806 56.937 56.329 -0.329 0.000 2.127 12 c CB -0.291 42.200 42.510 -0.032 0.000 2.691 12 c HN 0.570 8.673 8.230 -0.212 0.000 0.615 13 F N 1.042 120.894 119.950 -0.164 0.000 2.740 13 F HA 0.249 4.688 4.527 -0.146 0.000 0.304 13 F C 0.164 175.738 175.800 -0.376 0.000 1.098 13 F CA 0.543 58.426 58.000 -0.194 0.000 1.258 13 F CB 0.761 39.689 39.000 -0.121 0.000 1.061 13 F HN 0.586 8.982 8.300 0.159 0.000 0.598 14 S N -2.060 113.451 115.700 -0.315 0.000 2.550 14 S HA 0.041 4.024 4.470 -0.813 0.000 0.270 14 S C -1.498 172.730 174.600 -0.620 0.000 1.145 14 S CA -0.849 57.020 58.200 -0.552 0.000 0.852 14 S CB 2.385 65.478 63.200 -0.178 0.000 1.119 14 S HN -0.676 7.542 8.310 -0.153 0.000 0.465 15 Y N -0.348 119.993 120.300 0.067 0.000 2.487 15 Y HA 0.252 4.845 4.550 0.071 0.000 0.337 15 Y C -0.351 175.594 175.900 0.074 0.000 1.076 15 Y CA -1.348 56.794 58.100 0.071 0.000 1.115 15 Y CB 1.422 39.924 38.460 0.069 0.000 1.235 15 Y HN -0.221 7.801 8.280 -0.431 0.000 0.468 16 T N 2.664 117.373 114.554 0.258 0.000 2.884 16 T HA 0.021 4.450 4.350 0.131 0.000 0.298 16 T C 0.832 175.625 174.700 0.154 0.000 0.998 16 T CA -0.567 61.644 62.100 0.185 0.000 1.124 16 T CB 1.292 70.299 68.868 0.233 0.000 0.931 16 T HN 0.214 8.643 8.240 0.314 0.000 0.531 17 A N 6.843 129.721 122.820 0.098 0.000 2.072 17 A HA 0.017 4.383 4.320 0.077 0.000 0.216 17 A C 0.107 177.707 177.584 0.027 0.000 1.156 17 A CA 0.784 52.859 52.037 0.064 0.000 0.701 17 A CB 0.226 19.253 19.000 0.045 0.000 0.816 17 A HN 0.307 8.507 8.150 0.084 0.000 0.458 18 R N -0.420 120.094 120.500 0.024 0.000 2.338 18 R HA 0.185 4.495 4.340 -0.050 0.000 0.317 18 R C -1.124 175.146 176.300 -0.049 0.000 0.968 18 R CA -1.846 54.238 56.100 -0.026 0.000 0.849 18 R CB 0.738 31.019 30.300 -0.033 0.000 1.128 18 R HN -0.651 7.616 8.270 0.051 0.034 0.448 19 K N 2.702 123.025 120.400 -0.129 0.000 2.310 19 K HA 0.026 4.210 4.320 -0.226 0.000 0.290 19 K C -0.663 175.806 176.600 -0.219 0.000 1.077 19 K CA -0.382 55.770 56.287 -0.225 0.000 0.922 19 K CB -0.294 32.006 32.500 -0.333 0.000 1.057 19 K HN 0.205 8.372 8.250 -0.139 0.000 0.479 20 L N 6.456 127.529 121.223 -0.250 0.000 2.369 20 L HA 0.171 4.399 4.340 -0.188 0.000 0.279 20 L C -1.729 175.132 176.870 -0.015 0.000 1.108 20 L CA -1.852 52.883 54.840 -0.174 0.000 0.852 20 L CB -0.673 41.297 42.059 -0.148 0.000 1.169 20 L HN 0.275 8.293 8.230 -0.354 0.000 0.452 21 P HA -0.131 4.419 4.420 0.217 0.000 0.268 21 P C 1.191 178.656 177.300 0.276 0.000 1.189 21 P CA -0.002 63.233 63.100 0.226 0.000 0.771 21 P CB 0.789 32.648 31.700 0.264 0.000 0.822 22 R N 2.192 122.743 120.500 0.086 0.000 2.113 22 R HA -0.535 3.741 4.340 -0.106 0.000 0.244 22 R C 1.688 177.983 176.300 -0.009 0.000 1.142 22 R CA 4.368 60.423 56.100 -0.076 0.000 0.953 22 R CB -0.302 29.852 30.300 -0.244 0.000 0.860 22 R HN 0.502 8.794 8.270 0.037 0.000 0.438 23 N N -2.710 115.957 118.700 -0.055 0.000 2.187 23 N HA -0.239 4.346 4.740 -0.259 0.000 0.194 23 N C 0.706 175.946 175.510 -0.450 0.000 1.002 23 N CA 1.990 54.845 53.050 -0.325 0.000 0.882 23 N CB -0.179 37.961 38.487 -0.579 0.000 1.003 23 N HN 0.120 8.493 8.380 -0.012 0.000 0.443 24 F N -4.407 115.550 119.950 0.012 0.000 2.925 24 F HA 0.227 4.787 4.527 0.054 0.000 0.302 24 F C -1.350 174.498 175.800 0.079 0.000 1.189 24 F CA -0.865 57.164 58.000 0.047 0.000 1.346 24 F CB -0.052 38.978 39.000 0.051 0.000 0.954 24 F HN -0.377 8.079 8.300 0.482 0.133 0.506 25 V N 1.103 121.122 119.914 0.174 0.000 2.637 25 V HA 0.275 4.780 4.120 0.271 -0.222 0.274 25 V C -1.209 174.957 176.094 0.120 0.000 1.004 25 V CA -0.517 61.892 62.300 0.182 0.000 0.894 25 V CB 1.040 32.938 31.823 0.126 0.000 1.046 25 V HN 0.053 8.142 8.190 0.079 0.148 0.467 26 V N -0.594 119.406 119.914 0.142 0.000 3.644 26 V HA 0.210 4.368 4.120 0.063 0.000 0.267 26 V C -0.304 175.876 176.094 0.143 0.000 1.277 26 V CA -0.370 61.992 62.300 0.104 0.000 1.096 26 V CB 0.874 32.745 31.823 0.081 0.000 0.828 26 V HN 0.126 8.424 8.190 0.180 0.000 0.446 27 D N -2.281 118.247 120.400 0.214 0.000 2.692 27 D HA 0.247 5.035 4.640 0.246 0.000 0.303 27 D C -2.299 174.213 176.300 0.354 0.000 1.278 27 D CA -0.144 53.993 54.000 0.228 0.000 0.852 27 D CB 3.794 44.682 40.800 0.148 0.000 1.375 27 D HN -0.798 7.720 8.370 0.246 0.000 0.453 28 Y N -4.806 115.411 120.300 -0.139 0.000 2.741 28 Y HA 0.142 4.834 4.550 0.163 -0.044 0.339 28 Y C -2.387 173.197 175.900 -0.527 0.000 1.226 28 Y CA -0.762 57.297 58.100 -0.069 0.000 1.072 28 Y CB 2.233 40.728 38.460 0.059 0.000 1.331 28 Y HN 0.081 8.110 8.280 -0.417 0.000 0.453 29 Y N -2.554 117.759 120.300 0.022 0.000 2.592 29 Y HA 0.118 4.505 4.550 -0.272 0.000 0.334 29 Y C -1.946 173.998 175.900 0.073 0.000 1.136 29 Y CA -0.655 57.395 58.100 -0.085 0.000 1.042 29 Y CB 5.092 43.510 38.460 -0.069 0.000 1.325 29 Y HN 0.883 9.256 8.280 0.337 0.110 0.457 30 E N -0.068 120.255 120.200 0.206 0.000 2.242 30 E HA 0.289 4.749 4.350 0.184 0.000 0.275 30 E C 1.084 177.755 176.600 0.119 0.000 1.002 30 E CA -0.841 55.657 56.400 0.164 0.000 0.841 30 E CB 1.457 31.237 29.700 0.133 0.000 1.109 30 E HN 0.145 8.611 8.360 0.178 0.000 0.394 31 T N 4.001 118.609 114.554 0.090 0.000 4.131 31 T HA -0.264 4.111 4.350 0.042 0.000 0.196 31 T C 0.227 174.945 174.700 0.031 0.000 1.241 31 T CA 1.688 63.816 62.100 0.046 0.000 1.712 31 T CB 0.437 69.316 68.868 0.018 0.000 1.008 31 T HN 0.008 8.308 8.240 0.100 0.000 0.318 32 S N -1.235 114.473 115.700 0.014 0.000 3.576 32 S HA 0.205 4.686 4.470 0.019 0.000 0.321 32 S C -1.312 173.293 174.600 0.008 0.000 1.174 32 S CA -0.595 57.611 58.200 0.010 0.000 1.102 32 S CB 1.521 64.719 63.200 -0.002 0.000 1.467 32 S HN 0.062 8.375 8.310 0.005 0.000 0.701 33 S N -0.924 114.778 115.700 0.002 0.000 2.612 33 S HA 0.228 4.700 4.470 0.004 0.000 0.278 33 S C 0.133 174.732 174.600 -0.002 0.000 1.082 33 S CA 0.672 58.874 58.200 0.003 0.000 1.185 33 S CB 0.898 64.103 63.200 0.009 0.000 1.077 33 S HN 0.037 8.347 8.310 0.000 0.000 0.585 34 L N 1.328 122.548 121.223 -0.004 0.000 2.551 34 L HA -0.116 4.224 4.340 0.000 0.000 0.230 34 L C -0.447 176.416 176.870 -0.011 0.000 1.163 34 L CA 0.687 55.524 54.840 -0.004 0.000 0.826 34 L CB -0.551 41.507 42.059 -0.001 0.000 0.943 34 L HN -0.219 8.009 8.230 -0.003 0.000 0.452 35 c N -5.572 113.015 118.600 -0.022 0.000 2.319 35 c HA 0.179 4.732 4.570 -0.028 0.000 0.323 35 c C 0.962 175.038 174.090 -0.024 0.000 1.277 35 c CA -3.184 53.123 56.329 -0.037 0.000 1.517 35 c CB 1.348 43.807 42.510 -0.086 0.000 2.206 35 c HN -0.776 7.328 8.230 -0.021 0.113 0.486 36 S N 5.997 121.690 115.700 -0.013 0.000 3.048 36 S HA -0.104 4.366 4.470 -0.000 0.000 0.254 36 S C -0.812 173.788 174.600 -0.000 0.000 1.084 36 S CA 1.247 59.446 58.200 -0.003 0.000 1.195 36 S CB -1.489 61.713 63.200 0.003 0.000 0.870 36 S HN 0.569 8.872 8.310 -0.011 0.000 0.483 37 Q N -1.368 118.428 119.800 -0.008 0.000 3.796 37 Q HA 0.307 4.661 4.340 0.023 0.000 0.203 37 Q C -2.485 173.519 176.000 0.008 0.000 0.746 37 Q CA -2.073 53.736 55.803 0.009 0.000 0.887 37 Q CB -0.398 28.346 28.738 0.011 0.000 1.565 37 Q HN -0.256 7.863 8.270 -0.021 0.139 0.394 38 P HA 0.354 4.769 4.420 -0.009 0.000 0.312 38 P C -1.550 175.787 177.300 0.062 0.000 1.307 38 P CA -0.633 62.478 63.100 0.019 0.000 0.738 38 P CB 1.032 32.743 31.700 0.019 0.000 1.422 39 A N -5.689 117.173 122.820 0.069 0.000 2.402 39 A HA 0.119 4.457 4.320 0.030 0.000 0.295 39 A C -2.465 175.181 177.584 0.104 0.000 1.001 39 A CA 0.130 52.216 52.037 0.081 0.000 0.592 39 A CB 1.359 20.472 19.000 0.189 0.000 1.404 39 A HN -0.428 7.757 8.150 0.059 0.000 0.493 40 V N -1.236 118.748 119.914 0.116 0.000 2.427 40 V HA 0.227 4.462 4.120 0.191 0.000 0.286 40 V C -1.814 174.406 176.094 0.211 0.000 1.034 40 V CA -0.892 61.514 62.300 0.178 0.000 0.893 40 V CB 1.858 33.788 31.823 0.177 0.000 0.982 40 V HN -0.316 7.921 8.190 0.077 0.000 0.452 41 V N 5.463 125.512 119.914 0.226 0.000 2.459 41 V HA 0.321 4.616 4.120 0.049 -0.145 0.295 41 V C -0.780 175.465 176.094 0.252 0.000 1.029 41 V CA -2.021 60.365 62.300 0.143 0.000 0.874 41 V CB 1.064 32.944 31.823 0.094 0.000 0.985 41 V HN 0.411 8.754 8.190 0.254 0.000 0.438 42 F N 4.707 124.798 119.950 0.234 0.000 2.492 42 F HA 0.588 5.315 4.527 0.333 0.000 0.327 42 F C -2.366 173.572 175.800 0.231 0.000 1.079 42 F CA -3.099 55.055 58.000 0.256 0.000 0.967 42 F CB 2.227 41.354 39.000 0.211 0.000 1.169 42 F HN 0.403 8.421 8.300 -0.470 0.000 0.472 43 Q N 1.827 121.907 119.800 0.466 0.000 2.199 43 Q HA 0.708 5.362 4.340 0.213 -0.186 0.232 43 Q C -0.102 176.159 176.000 0.435 0.000 0.969 43 Q CA -1.126 54.881 55.803 0.341 0.000 0.925 43 Q CB 3.393 32.313 28.738 0.304 0.000 1.198 43 Q HN 0.556 9.023 8.270 0.510 0.109 0.494 44 T N -2.561 112.180 114.554 0.312 0.000 2.544 44 T HA 0.524 5.257 4.350 0.340 -0.180 0.231 44 T C -0.570 174.257 174.700 0.212 0.000 0.794 44 T CA -1.609 60.676 62.100 0.309 0.000 1.261 44 T CB 2.255 71.323 68.868 0.332 0.000 1.525 44 T HN -0.229 8.153 8.240 0.236 0.000 0.477 45 A N -0.420 122.522 122.820 0.202 0.000 1.975 45 A HA 0.313 4.703 4.320 0.115 0.000 0.197 45 A C 0.012 177.672 177.584 0.126 0.000 1.537 45 A CA 1.002 53.125 52.037 0.143 0.000 0.972 45 A CB 0.744 19.819 19.000 0.125 0.000 1.019 45 A HN 0.360 8.658 8.150 0.247 0.000 0.488 46 A N -0.243 122.666 122.820 0.148 0.000 2.956 46 A HA 0.348 4.722 4.320 0.090 0.000 0.294 46 A C -0.552 177.093 177.584 0.102 0.000 0.993 46 A CA -0.009 52.096 52.037 0.112 0.000 1.032 46 A CB 0.102 19.170 19.000 0.113 0.000 1.129 46 A HN 0.071 8.334 8.150 0.189 0.000 0.505 47 S N -1.226 114.535 115.700 0.102 0.000 5.328 47 S HA 0.316 4.826 4.470 0.066 0.000 0.141 47 S C -0.050 174.588 174.600 0.064 0.000 1.049 47 S CA -0.096 58.154 58.200 0.083 0.000 1.374 47 S CB 0.989 64.252 63.200 0.104 0.000 2.027 47 S HN 0.080 8.456 8.310 0.110 0.000 0.659 48 A N -0.259 122.604 122.820 0.072 0.000 3.545 48 A HA -0.010 4.346 4.320 0.060 0.000 0.088 48 A C -2.949 174.659 177.584 0.041 0.000 1.304 48 A CA 0.932 52.999 52.037 0.050 0.000 1.228 48 A CB -0.248 18.765 19.000 0.023 0.000 0.906 48 A HN -0.152 8.059 8.150 0.101 0.000 0.426 49 Q N -1.082 118.708 119.800 -0.017 0.000 2.379 49 Q HA 0.626 5.075 4.340 -0.098 -0.168 0.278 49 Q C -1.294 174.575 176.000 -0.219 0.000 1.068 49 Q CA -0.603 55.144 55.803 -0.093 0.000 0.816 49 Q CB 3.989 32.703 28.738 -0.040 0.000 1.387 49 Q HN -0.052 8.207 8.270 -0.018 0.000 0.413 50 V N 1.251 120.850 119.914 -0.526 0.000 2.655 50 V HA 0.269 4.233 4.120 -0.260 0.000 0.301 50 V C -1.212 174.521 176.094 -0.601 0.000 1.082 50 V CA -1.588 60.370 62.300 -0.570 0.000 0.899 50 V CB 4.076 35.522 31.823 -0.629 0.000 1.014 50 V HN 0.243 8.022 8.190 -0.686 0.000 0.429 51 c N 6.764 125.270 118.600 -0.157 0.000 2.775 51 c HA -0.008 4.691 4.570 0.052 -0.097 0.391 51 c C -0.684 173.543 174.090 0.228 0.000 1.295 51 c CA 1.197 57.565 56.329 0.066 0.000 2.119 51 c CB -0.423 42.187 42.510 0.168 0.000 2.705 51 c HN 0.725 8.900 8.230 -0.092 0.000 0.710 52 A N -1.099 121.915 122.820 0.323 0.000 2.465 52 A HA 0.246 4.762 4.320 0.327 0.000 0.292 52 A C -2.711 174.851 177.584 -0.036 0.000 1.041 52 A CA -0.397 51.805 52.037 0.274 0.000 0.718 52 A CB 2.860 22.085 19.000 0.375 0.000 1.266 52 A HN 0.250 8.573 8.150 0.288 0.000 0.403 53 D N 4.142 124.310 120.400 -0.387 0.000 2.401 53 D HA 0.093 4.038 4.640 -1.158 0.000 0.254 53 D C 0.307 176.424 176.300 -0.304 0.000 1.192 53 D CA -1.680 51.855 54.000 -0.775 0.000 0.885 53 D CB 1.607 41.913 40.800 -0.824 0.000 1.147 53 D HN 0.403 8.665 8.370 -0.180 0.000 0.478 54 P HA 0.021 4.394 4.420 -0.079 0.000 0.242 54 P C -0.575 176.654 177.300 -0.118 0.000 1.197 54 P CA 0.396 63.428 63.100 -0.113 0.000 0.765 54 P CB 0.074 31.735 31.700 -0.065 0.000 0.936 55 S N -1.141 114.470 115.700 -0.150 0.000 2.507 55 S HA -0.207 4.205 4.470 -0.097 0.000 0.235 55 S C 0.769 175.311 174.600 -0.097 0.000 0.988 55 S CA 1.526 59.658 58.200 -0.113 0.000 0.944 55 S CB 0.253 63.386 63.200 -0.112 0.000 0.762 55 S HN -0.054 8.392 8.310 -0.215 -0.265 0.526 56 E N 2.550 122.694 120.200 -0.093 0.000 2.134 56 E HA 0.145 4.457 4.350 -0.064 0.000 0.278 56 E C 0.034 176.566 176.600 -0.114 0.000 0.959 56 E CA -0.867 55.493 56.400 -0.067 0.000 0.783 56 E CB 0.940 30.636 29.700 -0.006 0.000 1.095 56 E HN -0.974 7.268 8.360 -0.106 0.054 0.399 57 S N 5.824 121.403 115.700 -0.203 0.000 2.387 57 S HA -0.312 3.995 4.470 -0.271 0.000 0.230 57 S C 1.301 175.709 174.600 -0.319 0.000 1.035 57 S CA 3.375 61.381 58.200 -0.324 0.000 1.014 57 S CB -0.137 62.781 63.200 -0.471 0.000 0.836 57 S HN 0.756 8.950 8.310 -0.193 0.000 0.466 58 W N -1.101 120.100 121.300 -0.166 0.000 2.350 58 W HA -0.348 4.241 4.660 -0.118 0.000 0.289 58 W C 1.961 178.281 176.519 -0.332 0.000 1.215 58 W CA 2.620 59.823 57.345 -0.238 0.000 1.236 58 W CB -0.339 28.915 29.460 -0.343 0.000 1.130 58 W HN -0.041 7.971 8.180 -0.257 0.013 0.541 59 V N -1.240 118.633 119.914 -0.068 0.000 2.453 59 V HA -0.483 3.547 4.120 -0.150 0.000 0.247 59 V C 2.329 178.417 176.094 -0.011 0.000 1.048 59 V CA 3.701 65.955 62.300 -0.078 0.000 1.049 59 V CB -0.777 31.015 31.823 -0.052 0.000 0.672 59 V HN -0.196 7.838 8.190 -0.041 0.131 0.457 60 Q N -0.743 119.011 119.800 -0.078 0.000 2.123 60 Q HA -0.288 4.018 4.340 -0.057 0.000 0.199 60 Q C 2.609 178.506 176.000 -0.172 0.000 0.966 60 Q CA 2.968 58.684 55.803 -0.146 0.000 0.845 60 Q CB -0.604 27.964 28.738 -0.284 0.000 0.907 60 Q HN -0.587 7.514 8.270 -0.114 0.101 0.439 61 E N 0.792 120.933 120.200 -0.099 0.000 2.107 61 E HA -0.231 4.039 4.350 -0.133 0.000 0.191 61 E C 2.429 179.161 176.600 0.220 0.000 0.982 61 E CA 2.491 58.897 56.400 0.010 0.000 0.809 61 E CB -0.423 29.307 29.700 0.050 0.000 0.756 61 E HN 0.266 8.568 8.360 -0.096 0.000 0.459 62 Y N -0.965 119.336 120.300 0.002 0.000 2.242 62 Y HA -0.207 4.344 4.550 0.001 0.000 0.291 62 Y C 2.647 178.483 175.900 -0.106 0.000 1.137 62 Y CA 2.210 60.296 58.100 -0.025 0.000 1.181 62 Y CB -0.308 38.129 38.460 -0.039 0.000 0.989 62 Y HN -0.273 8.171 8.280 0.431 0.095 0.527 63 V N -0.066 119.876 119.914 0.048 0.000 2.323 63 V HA -0.589 3.184 4.120 -0.578 0.000 0.244 63 V C 1.704 177.799 176.094 0.002 0.000 1.041 63 V CA 4.410 66.606 62.300 -0.173 0.000 1.025 63 V CB -0.085 31.708 31.823 -0.050 0.000 0.656 63 V HN -0.497 7.670 8.190 0.120 0.095 0.451 64 Y N -1.351 118.895 120.300 -0.090 0.000 2.207 64 Y HA -0.442 4.082 4.550 -0.042 0.000 0.287 64 Y C 2.306 178.171 175.900 -0.058 0.000 1.156 64 Y CA 2.337 60.405 58.100 -0.053 0.000 1.182 64 Y CB -0.954 37.488 38.460 -0.030 0.000 0.979 64 Y HN -0.290 8.243 8.280 0.420 0.000 0.521 65 D N -1.308 119.146 120.400 0.091 0.000 2.117 65 D HA -0.257 4.395 4.640 0.021 0.000 0.198 65 D C 1.976 178.256 176.300 -0.033 0.000 0.982 65 D CA 3.463 57.465 54.000 0.002 0.000 0.828 65 D CB -0.167 40.594 40.800 -0.065 0.000 0.967 65 D HN -0.123 8.307 8.370 0.114 0.009 0.464 66 L N -3.084 118.096 121.223 -0.072 0.000 2.376 66 L HA -0.202 4.132 4.340 -0.011 0.000 0.219 66 L C 1.937 178.830 176.870 0.039 0.000 1.133 66 L CA 2.345 57.164 54.840 -0.036 0.000 0.816 66 L CB -0.225 41.754 42.059 -0.133 0.000 0.933 66 L HN -0.559 7.529 8.230 -0.106 0.078 0.449 67 E N -0.675 119.525 120.200 0.001 0.000 2.107 67 E HA -0.188 4.207 4.350 0.076 0.000 0.191 67 E C 0.544 177.138 176.600 -0.010 0.000 0.982 67 E CA 2.057 58.462 56.400 0.008 0.000 0.809 67 E CB 0.272 29.922 29.700 -0.084 0.000 0.756 67 E HN -0.487 7.686 8.360 -0.036 0.166 0.459 68 L N -1.290 119.922 121.223 -0.017 0.000 1.995 68 L HA -0.164 4.163 4.340 -0.022 0.000 0.206 68 L C 1.675 178.541 176.870 -0.005 0.000 1.098 68 L CA 1.223 56.054 54.840 -0.015 0.000 0.762 68 L CB 0.317 42.369 42.059 -0.012 0.000 0.900 68 L HN -0.619 7.507 8.230 -0.017 0.094 0.441 69 N N 0.000 118.697 118.700 -0.005 0.000 1.763 69 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 69 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 69 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 69 N HN 0.000 8.374 8.380 -0.009 0.000 0.667