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 2z44_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ 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 2 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2 E C 0.000 176.767 176.600 0.279 0.000 1.382 2 E CA 0.000 56.468 56.400 0.113 0.000 0.976 2 E CB 0.000 29.762 29.700 0.103 0.000 0.812 3 F N 0.878 120.827 119.950 -0.002 0.000 2.771 3 F HA 0.061 4.588 4.527 0.001 0.000 0.299 3 F C 2.118 177.917 175.800 -0.001 0.000 1.177 3 F CA 0.859 58.858 58.000 -0.002 0.000 1.450 3 F CB -0.120 38.879 39.000 -0.001 0.000 1.114 3 F HN -0.030 8.270 8.300 0.000 0.000 0.587 4 K N 0.681 121.188 120.400 0.179 0.000 2.108 4 K HA -0.014 4.307 4.320 0.002 0.000 0.204 4 K C 2.119 178.762 176.600 0.070 0.000 1.036 4 K CA 0.672 57.018 56.287 0.098 0.000 0.965 4 K CB -0.244 32.297 32.500 0.068 0.000 0.804 4 K HN -0.096 8.154 8.250 0.000 0.000 0.454 5 K N 0.212 120.653 120.400 0.068 0.000 2.173 5 K HA -0.142 4.179 4.320 0.002 0.000 0.207 5 K C 1.624 178.248 176.600 0.039 0.000 1.046 5 K CA 1.426 57.742 56.287 0.047 0.000 0.929 5 K CB 0.013 32.541 32.500 0.046 0.000 0.720 5 K HN 0.009 8.259 8.250 0.000 0.000 0.453 6 V N 0.288 120.232 119.914 0.051 0.000 2.599 6 V HA -0.060 4.061 4.120 0.002 0.000 0.245 6 V C 2.213 178.298 176.094 -0.015 0.000 1.046 6 V CA 1.413 63.721 62.300 0.013 0.000 1.065 6 V CB 0.179 32.005 31.823 0.004 0.000 0.703 6 V HN 0.445 8.635 8.190 0.000 0.000 0.464 7 A N -0.104 122.713 122.820 -0.004 0.000 1.902 7 A HA -0.250 4.071 4.320 0.002 0.000 0.217 7 A C 2.203 179.786 177.584 -0.003 0.000 1.181 7 A CA 2.129 54.157 52.037 -0.015 0.000 0.623 7 A CB -0.383 18.619 19.000 0.004 0.000 0.818 7 A HN 0.503 8.653 8.150 0.000 0.000 0.443 8 K N -0.267 120.139 120.400 0.011 0.000 2.001 8 K HA -0.118 4.203 4.320 0.002 0.000 0.208 8 K C 1.988 178.592 176.600 0.007 0.000 1.048 8 K CA 1.689 57.983 56.287 0.012 0.000 0.932 8 K CB -0.197 32.314 32.500 0.018 0.000 0.715 8 K HN 0.597 8.847 8.250 0.000 0.000 0.437 9 E N -0.361 119.842 120.200 0.005 0.000 2.204 9 E HA -0.152 4.199 4.350 0.002 0.000 0.195 9 E C 1.734 178.330 176.600 -0.007 0.000 0.990 9 E CA 1.341 57.742 56.400 0.001 0.000 0.821 9 E CB 0.043 29.743 29.700 -0.001 0.000 0.750 9 E HN 0.282 8.642 8.360 0.000 0.000 0.477 10 T N 0.340 114.884 114.554 -0.016 0.000 2.851 10 T HA -0.033 4.318 4.350 0.002 0.000 0.262 10 T C 1.964 176.656 174.700 -0.013 0.000 1.043 10 T CA 0.930 63.014 62.100 -0.026 0.000 1.140 10 T CB -0.096 68.745 68.868 -0.045 0.000 0.872 10 T HN 0.230 8.470 8.240 0.000 0.000 0.446 11 A N 1.447 124.264 122.820 -0.005 0.000 1.877 11 A HA -0.036 4.285 4.320 0.002 0.000 0.216 11 A C 2.255 179.850 177.584 0.018 0.000 1.186 11 A CA 1.248 53.289 52.037 0.006 0.000 0.620 11 A CB -0.854 18.150 19.000 0.006 0.000 0.822 11 A HN 0.508 8.658 8.150 0.000 0.000 0.443 12 I N -0.428 120.152 120.570 0.017 0.000 2.163 12 I HA -0.258 3.913 4.170 0.002 0.000 0.243 12 I C 2.558 178.694 176.117 0.032 0.000 1.085 12 I CA 1.875 63.189 61.300 0.025 0.000 1.347 12 I CB -0.716 37.297 38.000 0.020 0.000 1.044 12 I HN 0.266 8.476 8.210 0.000 0.000 0.408 13 T N 1.019 115.586 114.554 0.022 0.000 2.788 13 T HA -0.140 4.211 4.350 0.002 0.000 0.268 13 T C 1.814 176.552 174.700 0.063 0.000 1.044 13 T CA 1.038 63.154 62.100 0.027 0.000 1.139 13 T CB -0.180 68.684 68.868 -0.007 0.000 0.867 13 T HN 0.097 8.337 8.240 0.000 0.000 0.454 14 L N 1.276 122.528 121.223 0.049 0.000 2.072 14 L HA 0.031 4.372 4.340 0.002 0.000 0.205 14 L C 2.608 179.552 176.870 0.123 0.000 1.079 14 L CA 1.665 56.555 54.840 0.083 0.000 0.752 14 L CB -1.151 40.933 42.059 0.040 0.000 0.906 14 L HN 0.296 8.526 8.230 0.000 0.000 0.436 15 Q N -1.385 118.463 119.800 0.080 0.000 2.045 15 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 15 Q C 2.344 178.396 176.000 0.088 0.000 0.991 15 Q CA 2.642 58.489 55.803 0.074 0.000 0.851 15 Q CB -0.309 28.460 28.738 0.053 0.000 0.911 15 Q HN 0.476 8.746 8.270 0.000 0.000 0.418 16 S N -1.066 114.688 115.700 0.090 0.000 2.383 16 S HA -0.185 4.286 4.470 0.002 0.000 0.227 16 S C 1.740 176.410 174.600 0.118 0.000 1.026 16 S CA 1.117 59.367 58.200 0.084 0.000 0.981 16 S CB -0.509 62.729 63.200 0.062 0.000 0.818 16 S HN 0.657 8.967 8.310 0.000 0.000 0.472 17 Y N 1.689 122.010 120.300 0.035 0.000 2.200 17 Y HA 0.095 4.646 4.550 0.002 0.000 0.290 17 Y C 1.923 177.896 175.900 0.121 0.000 1.137 17 Y CA 1.434 59.575 58.100 0.070 0.000 1.163 17 Y CB -0.292 38.190 38.460 0.036 0.000 0.988 17 Y HN 0.222 8.502 8.280 0.000 0.000 0.518 18 L N -0.896 120.429 121.223 0.170 0.000 2.131 18 L HA -0.239 4.102 4.340 0.002 0.000 0.210 18 L C 2.218 179.087 176.870 -0.002 0.000 1.092 18 L CA 1.757 56.642 54.840 0.075 0.000 0.759 18 L CB -0.800 41.318 42.059 0.098 0.000 0.903 18 L HN 0.239 8.469 8.230 0.000 0.000 0.435 19 T N -1.249 113.320 114.554 0.024 0.000 2.746 19 T HA -0.258 4.093 4.350 0.002 0.000 0.267 19 T C 1.671 176.362 174.700 -0.015 0.000 1.039 19 T CA 1.447 63.559 62.100 0.021 0.000 1.142 19 T CB -0.391 68.508 68.868 0.051 0.000 0.866 19 T HN 0.356 8.596 8.240 0.000 0.000 0.444 20 Y N 2.051 122.239 120.300 -0.186 0.000 2.165 20 Y HA -0.200 4.350 4.550 0.002 0.000 0.286 20 Y C 2.567 178.320 175.900 -0.245 0.000 1.155 20 Y CA 1.367 59.320 58.100 -0.245 0.000 1.164 20 Y CB -0.349 37.920 38.460 -0.317 0.000 0.978 20 Y HN 0.074 8.354 8.280 0.000 0.000 0.513 21 Q N 0.363 119.949 119.800 -0.356 0.000 2.084 21 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 21 Q C 2.601 178.466 176.000 -0.226 0.000 0.978 21 Q CA 1.370 56.965 55.803 -0.347 0.000 0.844 21 Q CB -0.849 27.764 28.738 -0.209 0.000 0.898 21 Q HN 0.649 8.919 8.270 0.000 0.000 0.426 22 A N 0.531 123.268 122.820 -0.137 0.000 1.873 22 A HA -0.176 4.145 4.320 0.002 0.000 0.218 22 A C 2.417 179.944 177.584 -0.095 0.000 1.193 22 A CA 2.025 54.015 52.037 -0.079 0.000 0.629 22 A CB -0.852 18.132 19.000 -0.027 0.000 0.826 22 A HN 0.229 8.379 8.150 0.000 0.000 0.447 23 V N -0.183 119.661 119.914 -0.116 0.000 2.515 23 V HA -0.184 3.937 4.120 0.002 0.000 0.250 23 V C 2.657 178.657 176.094 -0.157 0.000 1.058 23 V CA 1.776 64.027 62.300 -0.080 0.000 1.064 23 V CB -0.819 30.996 31.823 -0.013 0.000 0.675 23 V HN 0.449 8.639 8.190 0.000 0.000 0.461 24 R N -0.175 120.129 120.500 -0.327 0.000 2.073 24 R HA -0.098 4.243 4.340 0.002 0.000 0.234 24 R C 2.277 178.476 176.300 -0.168 0.000 1.134 24 R CA 1.519 57.426 56.100 -0.321 0.000 0.952 24 R CB -0.560 29.441 30.300 -0.497 0.000 0.850 24 R HN 0.436 8.706 8.270 0.000 0.000 0.433 25 L N 0.316 121.454 121.223 -0.142 0.000 1.976 25 L HA -0.197 4.144 4.340 0.002 0.000 0.209 25 L C 2.566 179.405 176.870 -0.051 0.000 1.071 25 L CA 1.355 56.148 54.840 -0.079 0.000 0.746 25 L CB -0.594 41.428 42.059 -0.062 0.000 0.890 25 L HN 0.163 8.393 8.230 0.000 0.000 0.432 26 I N -0.519 120.024 120.570 -0.045 0.000 2.151 26 I HA -0.373 3.798 4.170 0.002 0.000 0.243 26 I C 2.870 178.980 176.117 -0.012 0.000 1.080 26 I CA 1.664 62.951 61.300 -0.021 0.000 1.339 26 I CB -0.374 37.620 38.000 -0.009 0.000 1.039 26 I HN 0.244 8.454 8.210 0.000 0.000 0.409 27 S N -0.164 115.526 115.700 -0.016 0.000 2.399 27 S HA -0.222 4.249 4.470 0.002 0.000 0.231 27 S C 1.984 176.581 174.600 -0.004 0.000 1.022 27 S CA 1.419 59.619 58.200 0.001 0.000 0.983 27 S CB -0.130 63.067 63.200 -0.006 0.000 0.803 27 S HN 0.440 8.750 8.310 0.000 0.000 0.480 28 Q N 0.114 119.901 119.800 -0.021 0.000 2.079 28 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 28 Q C 2.547 178.543 176.000 -0.008 0.000 0.974 28 Q CA 1.340 57.134 55.803 -0.016 0.000 0.840 28 Q CB -0.166 28.558 28.738 -0.025 0.000 0.898 28 Q HN 0.627 8.897 8.270 0.000 0.000 0.430 29 Q N 0.339 120.134 119.800 -0.009 0.000 2.050 29 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 29 Q C 2.179 178.179 176.000 -0.001 0.000 0.980 29 Q CA 1.043 56.843 55.803 -0.006 0.000 0.840 29 Q CB -0.117 28.615 28.738 -0.009 0.000 0.898 29 Q HN 0.420 8.690 8.270 0.000 0.000 0.424 30 L N 0.535 121.760 121.223 0.003 0.000 2.265 30 L HA -0.169 4.172 4.340 0.002 0.000 0.215 30 L C 2.358 179.237 176.870 0.015 0.000 1.117 30 L CA 0.507 55.353 54.840 0.010 0.000 0.782 30 L CB -0.371 41.702 42.059 0.023 0.000 0.914 30 L HN 0.147 8.377 8.230 0.000 0.000 0.441 31 S N -0.383 115.325 115.700 0.013 0.000 2.368 31 S HA -0.145 4.326 4.470 0.002 0.000 0.225 31 S C 1.844 176.451 174.600 0.011 0.000 1.030 31 S CA 1.218 59.427 58.200 0.015 0.000 0.999 31 S CB -0.042 63.165 63.200 0.011 0.000 0.844 31 S HN 0.448 8.758 8.310 0.000 0.000 0.459 32 E N 0.491 120.695 120.200 0.006 0.000 2.099 32 E HA 0.085 4.436 4.350 0.002 0.000 0.191 32 E C 2.281 178.882 176.600 0.002 0.000 0.962 32 E CA 0.792 57.194 56.400 0.004 0.000 0.826 32 E CB -0.950 28.751 29.700 0.002 0.000 0.788 32 E HN 0.317 8.677 8.360 0.000 0.000 0.461 33 T N 1.180 115.734 114.554 -0.000 0.000 2.857 33 T HA -0.066 4.285 4.350 0.002 0.000 0.266 33 T C 0.762 175.460 174.700 -0.005 0.000 1.048 33 T CA 1.160 63.258 62.100 -0.004 0.000 1.139 33 T CB -0.006 68.858 68.868 -0.007 0.000 0.874 33 T HN -0.049 8.191 8.240 0.000 0.000 0.455 34 N N -0.242 118.457 118.700 -0.001 0.000 2.884 34 N HA 0.195 4.936 4.740 0.002 0.000 0.211 34 N C -2.782 172.735 175.510 0.011 0.000 1.442 34 N CA -1.187 51.862 53.050 -0.002 0.000 0.757 34 N CB 1.062 39.541 38.487 -0.014 0.000 1.461 34 N HN -0.088 8.292 8.380 0.000 0.000 0.557 35 P HA -0.013 4.407 4.420 0.000 0.000 0.216 35 P C 1.347 178.675 177.300 0.046 0.000 1.150 35 P CA 1.308 64.425 63.100 0.029 0.000 0.837 35 P CB 0.146 31.860 31.700 0.023 0.000 0.786 36 G N -0.756 108.068 108.800 0.040 0.000 2.471 36 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 36 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 36 G C 1.572 176.528 174.900 0.093 0.000 1.125 36 G CA 0.349 45.484 45.100 0.059 0.000 0.775 36 G HN 0.308 8.598 8.290 0.000 0.000 0.548 37 Q N -0.509 119.332 119.800 0.068 0.000 2.297 37 Q HA 0.212 4.553 4.340 0.002 0.000 0.203 37 Q C 2.964 179.069 176.000 0.175 0.000 0.931 37 Q CA 0.549 56.411 55.803 0.098 0.000 0.885 37 Q CB 0.059 28.797 28.738 -0.001 0.000 0.991 37 Q HN 0.444 8.714 8.270 0.000 0.000 0.498 38 A N 1.218 124.106 122.820 0.113 0.000 1.883 38 A HA -0.202 4.119 4.320 0.002 0.000 0.217 38 A C 1.972 179.634 177.584 0.130 0.000 1.186 38 A CA 1.220 53.320 52.037 0.105 0.000 0.624 38 A CB -0.681 18.355 19.000 0.061 0.000 0.822 38 A HN 0.303 8.453 8.150 0.000 0.000 0.444 39 I N -2.587 118.060 120.570 0.128 0.000 2.127 39 I HA -0.292 3.879 4.170 0.002 0.000 0.241 39 I C 2.433 178.647 176.117 0.161 0.000 1.075 39 I CA 1.849 63.221 61.300 0.120 0.000 1.334 39 I CB -0.395 37.669 38.000 0.107 0.000 1.040 39 I HN 0.717 8.927 8.210 0.000 0.000 0.405 40 W N 1.366 122.688 121.300 0.037 0.000 2.335 40 W HA -0.281 4.380 4.660 0.002 0.000 0.311 40 W C 2.336 178.904 176.519 0.082 0.000 1.213 40 W CA 1.387 58.763 57.345 0.051 0.000 1.274 40 W CB -0.290 29.180 29.460 0.016 0.000 1.148 40 W HN 0.080 8.260 8.180 0.000 0.000 0.498 41 L N 1.426 122.856 121.223 0.344 0.000 2.079 41 L HA -0.010 4.331 4.340 0.002 0.000 0.210 41 L C 2.361 179.261 176.870 0.049 0.000 1.081 41 L CA 2.612 57.555 54.840 0.171 0.000 0.752 41 L CB -1.520 40.677 42.059 0.231 0.000 0.896 41 L HN 0.130 8.360 8.230 0.000 0.000 0.433 42 G N -1.319 107.515 108.800 0.056 0.000 2.402 42 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 42 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 42 G C 1.413 176.315 174.900 0.003 0.000 1.162 42 G CA 0.514 45.641 45.100 0.043 0.000 0.777 42 G HN 0.408 8.698 8.290 0.000 0.000 0.539 43 E N 0.081 120.243 120.200 -0.062 0.000 2.106 43 E HA -0.058 4.293 4.350 0.002 0.000 0.192 43 E C 2.024 178.544 176.600 -0.134 0.000 0.984 43 E CA 0.315 56.657 56.400 -0.097 0.000 0.806 43 E CB -0.405 29.226 29.700 -0.116 0.000 0.750 43 E HN 0.512 8.872 8.360 0.000 0.000 0.458 44 F N 1.734 121.417 119.950 -0.445 0.000 2.234 44 F HA -0.137 4.391 4.527 0.002 0.000 0.299 44 F C 2.170 177.949 175.800 -0.036 0.000 1.087 44 F CA 1.138 58.888 58.000 -0.416 0.000 1.340 44 F CB 0.159 38.560 39.000 -0.998 0.000 1.031 44 F HN -0.133 8.167 8.300 0.000 0.000 0.500 45 S N 0.073 115.893 115.700 0.201 0.000 2.436 45 S HA -0.090 4.381 4.470 0.002 0.000 0.228 45 S C 1.771 176.425 174.600 0.090 0.000 1.014 45 S CA 0.690 59.059 58.200 0.282 0.000 0.950 45 S CB -0.157 63.201 63.200 0.264 0.000 0.784 45 S HN 0.380 8.690 8.310 0.000 0.000 0.504 46 K N 1.377 121.785 120.400 0.012 0.000 2.025 46 K HA 0.034 4.355 4.320 0.002 0.000 0.207 46 K C 2.074 178.620 176.600 -0.091 0.000 1.049 46 K CA 0.944 57.212 56.287 -0.032 0.000 0.933 46 K CB -0.116 32.361 32.500 -0.039 0.000 0.714 46 K HN 0.194 8.444 8.250 0.000 0.000 0.438 47 R N 0.007 120.415 120.500 -0.152 0.000 2.307 47 R HA 0.026 4.367 4.340 0.002 0.000 0.199 47 R C 0.088 176.041 176.300 -0.577 0.000 1.000 47 R CA 0.568 56.481 56.100 -0.311 0.000 1.023 47 R CB 0.074 30.192 30.300 -0.305 0.000 0.908 47 R HN 0.310 8.580 8.270 0.000 0.000 0.473 48 H N 0.331 119.233 119.070 -0.280 0.000 3.181 48 H HA 0.175 4.732 4.556 0.002 0.000 0.331 48 H C -2.568 172.794 175.328 0.056 0.000 0.988 48 H CA -2.161 53.791 56.048 -0.161 0.000 1.449 48 H CB 2.250 31.780 29.762 -0.387 0.000 1.749 48 H HN -0.085 8.195 8.280 0.000 0.000 0.501 49 P HA 0.054 4.474 4.420 0.000 0.000 0.269 49 P C 1.103 178.393 177.300 -0.018 0.000 1.252 49 P CA -0.037 63.077 63.100 0.023 0.000 0.780 49 P CB 0.690 32.385 31.700 -0.007 0.000 0.829 50 I N 2.610 123.045 120.570 -0.225 0.000 2.800 50 I HA -0.319 3.852 4.170 0.002 0.000 0.266 50 I C 1.672 177.669 176.117 -0.199 0.000 1.249 50 I CA 1.393 62.376 61.300 -0.527 0.000 1.458 50 I CB 0.116 37.739 38.000 -0.628 0.000 1.093 50 I HN 0.200 8.410 8.210 0.000 0.000 0.466 51 Q N 0.865 120.601 119.800 -0.106 0.000 2.096 51 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 51 Q C 0.960 176.954 176.000 -0.010 0.000 0.982 51 Q CA 1.242 57.012 55.803 -0.056 0.000 0.850 51 Q CB -0.169 28.540 28.738 -0.048 0.000 0.901 51 Q HN 0.346 8.616 8.270 0.000 0.000 0.422 52 E N -0.407 119.804 120.200 0.019 0.000 1.998 52 E HA 0.124 4.475 4.350 0.002 0.000 0.257 52 E C 0.266 176.932 176.600 0.110 0.000 1.038 52 E CA -0.012 56.423 56.400 0.057 0.000 0.869 52 E CB 0.157 29.893 29.700 0.060 0.000 1.135 52 E HN 0.229 8.589 8.360 0.000 0.000 0.430 53 S N 2.479 118.237 115.700 0.095 0.000 2.406 53 S HA -0.082 4.389 4.470 0.002 0.000 0.224 53 S C 1.249 175.964 174.600 0.193 0.000 1.030 53 S CA 0.509 58.792 58.200 0.138 0.000 0.958 53 S CB 0.013 63.264 63.200 0.084 0.000 0.811 53 S HN 0.356 8.666 8.310 0.000 0.000 0.489 54 D N 1.641 122.121 120.400 0.133 0.000 2.149 54 D HA -0.013 4.628 4.640 0.002 0.000 0.198 54 D C 1.788 178.170 176.300 0.136 0.000 0.990 54 D CA 0.808 54.879 54.000 0.118 0.000 0.839 54 D CB -0.354 40.495 40.800 0.081 0.000 0.948 54 D HN 0.304 8.674 8.370 0.000 0.000 0.460 55 L N -0.325 120.989 121.223 0.152 0.000 2.072 55 L HA -0.117 4.224 4.340 0.002 0.000 0.205 55 L C 2.250 179.256 176.870 0.227 0.000 1.079 55 L CA 1.054 55.991 54.840 0.162 0.000 0.752 55 L CB -0.777 41.370 42.059 0.146 0.000 0.906 55 L HN 0.088 8.318 8.230 0.000 0.000 0.436 56 Y N -0.059 120.326 120.300 0.142 0.000 2.053 56 Y HA -0.327 4.224 4.550 0.002 0.000 0.277 56 Y C 2.343 178.366 175.900 0.205 0.000 1.159 56 Y CA 1.876 60.096 58.100 0.200 0.000 1.125 56 Y CB -0.232 38.342 38.460 0.190 0.000 0.969 56 Y HN 0.046 8.326 8.280 0.000 0.000 0.492 57 L N 0.029 121.369 121.223 0.195 0.000 2.083 57 L HA -0.231 4.110 4.340 0.002 0.000 0.209 57 L C 2.366 179.244 176.870 0.013 0.000 1.083 57 L CA 1.759 56.628 54.840 0.049 0.000 0.752 57 L CB -0.555 41.573 42.059 0.116 0.000 0.899 57 L HN 0.335 8.565 8.230 0.000 0.000 0.433 58 E N 0.214 120.452 120.200 0.064 0.000 2.072 58 E HA -0.075 4.276 4.350 0.002 0.000 0.191 58 E C 1.281 177.914 176.600 0.054 0.000 0.985 58 E CA 0.611 57.043 56.400 0.054 0.000 0.801 58 E CB -0.052 29.691 29.700 0.072 0.000 0.750 58 E HN 0.499 8.859 8.360 0.000 0.000 0.452 63 E N 0.045 120.264 120.200 0.031 0.000 2.500 63 E HA 0.188 4.539 4.350 0.002 0.000 0.217 63 E C 0.113 176.621 176.600 -0.154 0.000 0.848 63 E CA 0.076 56.495 56.400 0.032 0.000 1.217 63 E CB 1.013 30.874 29.700 0.268 0.000 1.217 63 E HN 0.101 8.461 8.360 0.000 0.000 0.573 64 N N 1.027 119.609 118.700 -0.196 0.000 2.946 64 N HA 0.081 4.822 4.740 0.002 0.000 0.213 64 N C -0.037 175.347 175.510 -0.211 0.000 1.440 64 N CA 0.046 52.905 53.050 -0.318 0.000 0.745 64 N CB 0.595 38.708 38.487 -0.624 0.000 1.471 64 N HN -0.115 8.265 8.380 0.000 0.000 0.569 65 K N 0.321 120.630 120.400 -0.151 0.000 2.097 65 K HA -0.157 4.164 4.320 0.002 0.000 0.206 65 K C 1.291 177.828 176.600 -0.105 0.000 1.049 65 K CA 1.103 57.325 56.287 -0.108 0.000 0.933 65 K CB 0.346 32.798 32.500 -0.080 0.000 0.717 65 K HN 0.534 8.784 8.250 0.000 0.000 0.442 66 E N 0.993 121.120 120.200 -0.122 0.000 2.058 66 E HA -0.225 4.126 4.350 0.002 0.000 0.194 66 E C 1.989 178.528 176.600 -0.102 0.000 0.997 66 E CA 0.926 57.262 56.400 -0.106 0.000 0.801 66 E CB 0.040 29.667 29.700 -0.121 0.000 0.746 66 E HN 0.068 8.428 8.360 0.000 0.000 0.450 67 L N 0.398 121.540 121.223 -0.134 0.000 2.093 67 L HA -0.112 4.229 4.340 0.002 0.000 0.208 67 L C 2.327 179.154 176.870 -0.073 0.000 1.085 67 L CA 1.117 55.897 54.840 -0.100 0.000 0.755 67 L CB -0.508 41.482 42.059 -0.115 0.000 0.904 67 L HN 0.083 8.313 8.230 0.000 0.000 0.435 68 V N -0.465 119.393 119.914 -0.094 0.000 2.287 68 V HA -0.327 3.794 4.120 0.002 0.000 0.248 68 V C 2.547 178.621 176.094 -0.034 0.000 1.053 68 V CA 1.996 64.256 62.300 -0.066 0.000 1.027 68 V CB -0.480 31.296 31.823 -0.078 0.000 0.646 68 V HN 0.395 8.585 8.190 0.000 0.000 0.447 69 L N -0.738 120.460 121.223 -0.042 0.000 2.083 69 L HA -0.195 4.146 4.340 0.002 0.000 0.209 69 L C 2.720 179.578 176.870 -0.020 0.000 1.083 69 L CA 1.712 56.536 54.840 -0.028 0.000 0.752 69 L CB -0.564 41.475 42.059 -0.033 0.000 0.899 69 L HN 0.230 8.460 8.230 0.000 0.000 0.433 70 R N -0.095 120.390 120.500 -0.025 0.000 2.075 70 R HA -0.087 4.254 4.340 0.002 0.000 0.232 70 R C 2.295 178.592 176.300 -0.006 0.000 1.126 70 R CA 1.234 57.323 56.100 -0.018 0.000 0.963 70 R CB -0.359 29.927 30.300 -0.023 0.000 0.858 70 R HN 0.293 8.563 8.270 0.000 0.000 0.435 71 I N 0.921 121.493 120.570 0.003 0.000 2.208 71 I HA -0.314 3.857 4.170 0.002 0.000 0.245 71 I C 2.195 178.325 176.117 0.022 0.000 1.097 71 I CA 1.341 62.655 61.300 0.022 0.000 1.363 71 I CB -0.329 37.704 38.000 0.056 0.000 1.051 71 I HN 0.155 8.365 8.210 0.000 0.000 0.413 72 L N -0.008 121.225 121.223 0.018 0.000 1.990 72 L HA -0.258 4.083 4.340 0.002 0.000 0.213 72 L C 2.676 179.552 176.870 0.010 0.000 1.072 72 L CA 1.920 56.770 54.840 0.017 0.000 0.755 72 L CB -1.195 40.871 42.059 0.010 0.000 0.889 72 L HN 0.289 8.519 8.230 0.000 0.000 0.432 73 T N -0.444 114.112 114.554 0.003 0.000 2.643 73 T HA -0.157 4.194 4.350 0.002 0.000 0.264 73 T C 2.015 176.715 174.700 0.000 0.000 1.045 73 T CA 1.461 63.560 62.100 -0.000 0.000 1.155 73 T CB -0.324 68.541 68.868 -0.005 0.000 0.863 73 T HN 0.047 8.287 8.240 0.000 0.000 0.420 74 V N 2.845 122.759 119.914 -0.001 0.000 2.287 74 V HA -0.251 3.870 4.120 0.002 0.000 0.248 74 V C 2.720 178.814 176.094 0.000 0.000 1.053 74 V CA 2.234 64.532 62.300 -0.003 0.000 1.027 74 V CB -0.784 31.034 31.823 -0.008 0.000 0.646 74 V HN 0.545 8.735 8.190 0.000 0.000 0.447 75 R N 0.576 121.079 120.500 0.005 0.000 2.115 75 R HA -0.188 4.153 4.340 0.002 0.000 0.230 75 R C 2.100 178.407 176.300 0.012 0.000 1.111 75 R CA 2.045 58.151 56.100 0.010 0.000 0.976 75 R CB -0.521 29.791 30.300 0.020 0.000 0.870 75 R HN 0.591 8.861 8.270 0.000 0.000 0.445 76 E N 0.690 120.896 120.200 0.010 0.000 2.077 76 E HA -0.166 4.185 4.350 0.002 0.000 0.193 76 E C 1.416 178.016 176.600 0.001 0.000 0.989 76 E CA 1.349 57.752 56.400 0.006 0.000 0.800 76 E CB 0.083 29.785 29.700 0.004 0.000 0.746 76 E HN 0.425 8.785 8.360 0.000 0.000 0.452 77 N N 0.490 119.191 118.700 0.001 0.000 2.142 77 N HA -0.147 4.594 4.740 0.002 0.000 0.186 77 N C 1.777 177.289 175.510 0.003 0.000 1.023 77 N CA 0.570 53.620 53.050 0.000 0.000 0.852 77 N CB -0.402 38.086 38.487 0.002 0.000 0.998 77 N HN 0.121 8.501 8.380 0.000 0.000 0.424 78 L N 1.538 122.766 121.223 0.007 0.000 1.970 78 L HA -0.118 4.223 4.340 0.002 0.000 0.212 78 L C 2.240 179.118 176.870 0.014 0.000 1.071 78 L CA 1.615 56.464 54.840 0.016 0.000 0.751 78 L CB -1.349 40.719 42.059 0.015 0.000 0.889 78 L HN 0.143 8.373 8.230 0.000 0.000 0.432 79 A N -0.922 121.905 122.820 0.012 0.000 1.859 79 A HA -0.320 4.001 4.320 0.002 0.000 0.218 79 A C 2.224 179.792 177.584 -0.027 0.000 1.209 79 A CA 2.219 54.258 52.037 0.003 0.000 0.639 79 A CB -0.910 18.095 19.000 0.007 0.000 0.835 79 A HN 0.559 8.709 8.150 0.000 0.000 0.450 80 E N -1.108 119.075 120.200 -0.029 0.000 2.130 80 E HA -0.147 4.204 4.350 0.002 0.000 0.196 80 E C 2.111 178.664 176.600 -0.079 0.000 0.998 80 E CA 0.947 57.317 56.400 -0.049 0.000 0.806 80 E CB -0.366 29.315 29.700 -0.031 0.000 0.738 80 E HN 0.641 9.001 8.360 0.000 0.000 0.459 81 G N 0.111 108.881 108.800 -0.050 0.000 2.404 81 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 81 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 81 G C 1.661 176.491 174.900 -0.117 0.000 1.189 81 G CA 0.709 45.781 45.100 -0.046 0.000 0.789 81 G HN 0.143 8.433 8.290 0.000 0.000 0.533 82 V N 0.837 120.719 119.914 -0.054 0.000 2.407 82 V HA 0.039 4.160 4.120 0.002 0.000 0.245 82 V C 2.835 178.855 176.094 -0.124 0.000 1.041 82 V CA 0.839 63.132 62.300 -0.013 0.000 1.040 82 V CB -0.338 31.525 31.823 0.067 0.000 0.671 82 V HN 0.289 8.479 8.190 0.000 0.000 0.455 83 L N -0.042 121.106 121.223 -0.124 0.000 2.261 83 L HA -0.228 4.113 4.340 0.002 0.000 0.216 83 L C 2.436 179.202 176.870 -0.173 0.000 1.114 83 L CA 1.527 56.304 54.840 -0.104 0.000 0.777 83 L CB -0.502 41.515 42.059 -0.070 0.000 0.910 83 L HN 0.421 8.651 8.230 0.000 0.000 0.440 84 E N -0.675 119.302 120.200 -0.371 0.000 2.208 84 E HA -0.132 4.219 4.350 0.002 0.000 0.193 84 E C 1.586 178.024 176.600 -0.271 0.000 0.988 84 E CA 0.920 57.085 56.400 -0.392 0.000 0.828 84 E CB 0.086 29.434 29.700 -0.588 0.000 0.763 84 E HN 0.420 8.780 8.360 0.000 0.000 0.478 85 F N -0.124 119.831 119.950 0.009 0.000 2.776 85 F HA 0.159 4.687 4.527 0.001 0.000 0.300 85 F C 1.608 177.411 175.800 0.004 0.000 1.116 85 F CA 0.083 58.087 58.000 0.007 0.000 1.375 85 F CB -0.237 38.768 39.000 0.009 0.000 1.109 85 F HN -0.028 8.272 8.300 0.000 0.000 0.585 86 L N 0.464 121.753 121.223 0.111 0.000 2.027 86 L HA -0.100 4.241 4.340 0.002 0.000 0.206 86 L C -0.046 176.853 176.870 0.048 0.000 1.074 86 L CA 1.380 56.264 54.840 0.073 0.000 0.745 86 L CB -1.652 40.426 42.059 0.032 0.000 0.898 86 L HN 0.061 8.291 8.230 0.000 0.000 0.433 87 P HA -0.209 4.211 4.420 0.000 0.000 0.211 87 P C 0.299 177.618 177.300 0.033 0.000 1.181 87 P CA 1.193 64.305 63.100 0.020 0.000 0.929 87 P CB -0.187 31.522 31.700 0.015 0.000 0.789 91 L N 1.309 122.531 121.223 -0.001 0.000 2.046 91 L HA -0.009 4.332 4.340 0.002 0.000 0.208 91 L C 2.459 179.330 176.870 0.002 0.000 1.077 91 L CA 2.997 57.835 54.840 -0.003 0.000 0.747 91 L CB -0.615 41.444 42.059 -0.001 0.000 0.896 91 L HN 0.432 8.662 8.230 0.000 0.000 0.432 92 S N -1.045 114.659 115.700 0.006 0.000 2.368 92 S HA -0.264 4.207 4.470 0.002 0.000 0.225 92 S C 1.941 176.541 174.600 0.001 0.000 1.030 92 S CA 1.655 59.857 58.200 0.004 0.000 0.999 92 S CB -0.276 62.927 63.200 0.005 0.000 0.844 92 S HN 0.704 9.014 8.310 0.000 0.000 0.459 93 Q N -0.084 119.717 119.800 0.001 0.000 2.224 93 Q HA 0.017 4.358 4.340 0.002 0.000 0.203 93 Q C 2.091 178.093 176.000 0.003 0.000 0.970 93 Q CA 1.189 56.992 55.803 -0.001 0.000 0.865 93 Q CB -0.137 28.601 28.738 -0.001 0.000 0.922 93 Q HN 0.533 8.803 8.270 0.000 0.000 0.445 94 I N 0.734 121.306 120.570 0.004 0.000 2.333 94 I HA -0.193 3.978 4.170 0.002 0.000 0.246 94 I C 1.957 178.083 176.117 0.015 0.000 1.106 94 I CA 1.117 62.422 61.300 0.010 0.000 1.411 94 I CB -0.557 37.443 38.000 -0.001 0.000 1.082 94 I HN 0.187 8.397 8.210 0.000 0.000 0.420 95 K N 0.486 120.891 120.400 0.008 0.000 2.097 95 K HA -0.214 4.107 4.320 0.002 0.000 0.206 95 K C 2.021 178.624 176.600 0.005 0.000 1.049 95 K CA 1.199 57.492 56.287 0.009 0.000 0.933 95 K CB -0.205 32.298 32.500 0.006 0.000 0.717 95 K HN 0.234 8.484 8.250 0.000 0.000 0.442 96 Q N 0.719 120.517 119.800 -0.002 0.000 2.269 96 Q HA 0.007 4.348 4.340 0.002 0.000 0.201 96 Q C 2.050 178.031 176.000 -0.031 0.000 0.946 96 Q CA 0.991 56.784 55.803 -0.016 0.000 0.877 96 Q CB 0.053 28.779 28.738 -0.020 0.000 0.963 96 Q HN 0.147 8.417 8.270 0.000 0.000 0.472 97 S N -0.174 115.519 115.700 -0.012 0.000 2.355 97 S HA -0.107 4.364 4.470 0.002 0.000 0.222 97 S C 1.572 176.203 174.600 0.052 0.000 1.031 97 S CA 1.263 59.455 58.200 -0.015 0.000 0.993 97 S CB -0.281 62.958 63.200 0.064 0.000 0.859 97 S HN 0.474 8.784 8.310 0.000 0.000 0.453 98 N N 1.450 120.208 118.700 0.097 0.000 2.061 98 N HA -0.084 4.657 4.740 0.002 0.000 0.193 98 N C 1.864 177.410 175.510 0.061 0.000 1.030 98 N CA 1.540 54.652 53.050 0.103 0.000 0.856 98 N CB -1.365 37.157 38.487 0.058 0.000 1.023 98 N HN 0.529 8.909 8.380 0.000 0.000 0.424 99 G N 0.637 109.448 108.800 0.017 0.000 2.476 99 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 99 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 99 G C 1.437 176.323 174.900 -0.024 0.000 1.164 99 G CA 1.154 46.252 45.100 -0.002 0.000 0.768 99 G HN 0.459 8.749 8.290 0.000 0.000 0.560 100 N N -0.310 118.341 118.700 -0.081 0.000 2.084 100 N HA -0.120 4.621 4.740 0.002 0.000 0.190 100 N C 2.035 177.470 175.510 -0.125 0.000 1.030 100 N CA 1.094 54.056 53.050 -0.147 0.000 0.849 100 N CB -0.252 38.067 38.487 -0.279 0.000 1.012 100 N HN 0.281 8.661 8.380 0.000 0.000 0.423 101 H N 0.721 119.790 119.070 -0.003 0.000 2.389 101 H HA 0.064 4.621 4.556 0.002 0.000 0.299 101 H C 2.014 177.341 175.328 -0.002 0.000 1.081 101 H CA 1.003 57.049 56.048 -0.003 0.000 1.345 101 H CB 0.044 29.804 29.762 -0.004 0.000 1.393 101 H HN 0.180 8.460 8.280 0.000 0.000 0.520 102 R N 0.365 120.932 120.500 0.112 0.000 2.115 102 R HA -0.041 4.300 4.340 0.002 0.000 0.230 102 R C 2.483 178.804 176.300 0.035 0.000 1.111 102 R CA 0.682 56.818 56.100 0.060 0.000 0.976 102 R CB 0.047 30.373 30.300 0.043 0.000 0.870 102 R HN 0.154 8.424 8.270 0.000 0.000 0.445 103 R N -0.341 120.171 120.500 0.021 0.000 2.090 103 R HA -0.053 4.288 4.340 0.002 0.000 0.228 103 R C 2.247 178.553 176.300 0.011 0.000 1.110 103 R CA 1.514 57.619 56.100 0.008 0.000 0.973 103 R CB -0.088 30.207 30.300 -0.008 0.000 0.869 103 R HN 0.080 8.350 8.270 0.000 0.000 0.440 104 S N 0.701 116.412 115.700 0.019 0.000 2.371 104 S HA -0.059 4.412 4.470 0.002 0.000 0.224 104 S C 1.954 176.573 174.600 0.033 0.000 1.029 104 S CA 1.057 59.273 58.200 0.025 0.000 0.978 104 S CB -0.185 63.038 63.200 0.040 0.000 0.833 104 S HN 0.501 8.811 8.310 0.000 0.000 0.466 105 L N -0.424 120.825 121.223 0.043 0.000 2.270 105 L HA 0.250 4.591 4.340 0.002 0.000 0.210 105 L C 2.242 179.125 176.870 0.022 0.000 1.104 105 L CA 0.874 55.734 54.840 0.033 0.000 0.804 105 L CB -0.646 41.434 42.059 0.035 0.000 0.937 105 L HN 0.297 8.527 8.230 0.000 0.000 0.450 106 L N 1.093 122.329 121.223 0.021 0.000 2.131 106 L HA -0.125 4.216 4.340 0.002 0.000 0.210 106 L C 2.431 179.307 176.870 0.011 0.000 1.092 106 L CA 1.709 56.558 54.840 0.014 0.000 0.759 106 L CB -0.633 41.434 42.059 0.013 0.000 0.903 106 L HN 0.348 8.578 8.230 0.000 0.000 0.435 107 E N -0.944 119.263 120.200 0.011 0.000 2.106 107 E HA -0.196 4.155 4.350 0.002 0.000 0.192 107 E C 2.216 178.821 176.600 0.009 0.000 0.984 107 E CA 1.093 57.499 56.400 0.009 0.000 0.806 107 E CB -0.001 29.704 29.700 0.008 0.000 0.750 107 E HN 0.517 8.877 8.360 0.000 0.000 0.458 108 R N -0.067 120.440 120.500 0.011 0.000 2.093 108 R HA -0.044 4.297 4.340 0.002 0.000 0.224 108 R C 2.097 178.402 176.300 0.008 0.000 1.101 108 R CA 0.531 56.637 56.100 0.010 0.000 0.979 108 R CB -0.153 30.154 30.300 0.012 0.000 0.877 108 R HN 0.065 8.335 8.270 0.000 0.000 0.441 109 L N 0.974 122.202 121.223 0.009 0.000 2.275 109 L HA -0.063 4.278 4.340 0.002 0.000 0.215 109 L C 1.500 178.374 176.870 0.006 0.000 1.119 109 L CA 1.613 56.457 54.840 0.007 0.000 0.790 109 L CB -0.287 41.777 42.059 0.008 0.000 0.919 109 L HN 0.234 8.464 8.230 0.000 0.000 0.443 110 T N -2.843 111.714 114.554 0.006 0.000 3.256 110 T HA 0.284 4.635 4.350 0.002 0.000 0.249 110 T C 0.537 175.239 174.700 0.004 0.000 0.975 110 T CA -0.716 61.387 62.100 0.004 0.000 1.011 110 T CB -0.482 68.389 68.868 0.004 0.000 1.127 110 T HN 0.432 8.672 8.240 0.000 0.000 0.543 111 Q N 0.000 119.802 119.800 0.004 0.000 2.315 111 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 111 Q HN 0.000 8.270 8.270 0.000 0.000 0.481