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 2arw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGILQPDPPA NITVTAVARN PRWLSVTWQD PHSWNSSFYR LRFELRYRAE DATA SEQUENCE RSKTFTTWMV KDLQHHCVIH DAWSGLRHVV QLRAQEEFGQ GEWSEWSPEA DATA SEQUENCE MGT 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 4.461 4.480 -0.032 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 G N 0.480 109.263 108.800 -0.028 0.000 2.392 2 G HA2 0.100 4.042 3.960 -0.029 0.000 0.260 2 G HA3 0.100 4.052 3.960 -0.012 0.000 0.260 2 G C -2.163 172.718 174.900 -0.032 0.000 1.226 2 G CA -0.514 44.571 45.100 -0.024 0.000 0.913 2 G HN -0.243 8.024 8.290 -0.038 0.000 0.483 3 I N 2.586 123.143 120.570 -0.022 0.000 2.472 3 I HA -0.050 4.089 4.170 -0.052 0.000 0.305 3 I C -0.234 175.872 176.117 -0.019 0.000 1.196 3 I CA -0.240 61.042 61.300 -0.031 0.000 1.613 3 I CB -0.181 37.806 38.000 -0.021 0.000 1.501 3 I HN -0.065 8.137 8.210 -0.013 0.000 0.754 4 L N 5.843 127.041 121.223 -0.040 0.000 2.549 4 L HA 0.034 4.419 4.340 0.075 0.000 0.229 4 L C 0.069 176.870 176.870 -0.115 0.000 1.158 4 L CA 1.077 55.908 54.840 -0.016 0.000 0.842 4 L CB -0.378 41.676 42.059 -0.008 0.000 0.952 4 L HN -0.044 8.115 8.230 -0.067 0.031 0.452 5 Q N -0.363 119.353 119.800 -0.139 0.000 3.970 5 Q HA -0.282 3.924 4.340 -0.223 0.000 0.367 5 Q C -1.059 174.787 176.000 -0.257 0.000 1.189 5 Q CA 0.375 56.070 55.803 -0.180 0.000 1.212 5 Q CB -0.899 27.784 28.738 -0.091 0.000 1.037 5 Q HN -0.133 7.978 8.270 -0.103 0.097 0.474 6 P HA -0.024 3.890 4.420 -0.844 0.000 0.269 6 P C -1.445 175.686 177.300 -0.281 0.000 1.215 6 P CA -0.185 62.486 63.100 -0.716 0.000 0.780 6 P CB 0.586 31.635 31.700 -1.085 0.000 0.898 7 D N 0.396 120.746 120.400 -0.083 0.000 2.339 7 D HA 0.174 4.824 4.640 0.015 0.000 0.245 7 D C -0.767 175.564 176.300 0.051 0.000 1.115 7 D CA -1.230 52.797 54.000 0.045 0.000 0.917 7 D CB 0.368 41.264 40.800 0.160 0.000 1.192 7 D HN 0.034 8.409 8.370 0.008 0.000 0.428 8 P HA 0.072 4.536 4.420 0.072 0.000 0.269 8 P C -2.301 175.123 177.300 0.206 0.000 1.209 8 P CA -1.216 61.948 63.100 0.106 0.000 0.776 8 P CB -0.510 31.243 31.700 0.089 0.000 0.876 9 P HA -0.171 4.587 4.420 0.396 -0.100 0.268 9 P C -1.221 176.226 177.300 0.245 0.000 1.208 9 P CA -0.132 63.187 63.100 0.364 0.000 0.777 9 P CB 0.661 32.648 31.700 0.478 0.000 0.875 10 A N 0.934 123.895 122.820 0.236 0.000 2.288 10 A HA 0.157 4.572 4.320 0.157 0.000 0.328 10 A C -0.848 176.848 177.584 0.185 0.000 1.123 10 A CA -1.549 50.595 52.037 0.179 0.000 0.861 10 A CB 2.295 21.390 19.000 0.158 0.000 1.272 10 A HN 0.531 8.834 8.150 0.254 0.000 0.490 11 N N -2.749 116.038 118.700 0.145 0.000 2.721 11 N HA -0.307 4.500 4.740 0.111 0.000 0.249 11 N C -1.440 174.180 175.510 0.184 0.000 1.072 11 N CA 0.513 53.644 53.050 0.135 0.000 0.710 11 N CB -1.328 37.221 38.487 0.103 0.000 0.993 11 N HN 0.314 8.769 8.380 0.126 0.000 0.547 12 I N -5.684 115.006 120.570 0.200 0.000 2.725 12 I HA -0.087 4.288 4.170 0.341 0.000 0.296 12 I C -0.780 175.436 176.117 0.166 0.000 1.155 12 I CA -0.690 60.741 61.300 0.218 0.000 1.450 12 I CB -3.239 34.845 38.000 0.140 0.000 1.478 12 I HN -0.210 8.065 8.210 0.172 0.039 0.642 13 T N 9.275 123.947 114.554 0.196 0.000 2.856 13 T HA 0.321 4.737 4.350 0.109 0.000 0.283 13 T C -2.106 172.690 174.700 0.160 0.000 1.008 13 T CA -0.845 61.340 62.100 0.143 0.000 0.997 13 T CB 2.868 71.805 68.868 0.116 0.000 0.992 13 T HN 0.553 8.852 8.240 0.267 0.101 0.454 14 V N 5.280 125.258 119.914 0.107 0.000 2.841 14 V HA 0.844 5.340 4.120 0.123 -0.303 0.310 14 V C -1.514 174.616 176.094 0.060 0.000 1.090 14 V CA -2.722 59.632 62.300 0.091 0.000 0.930 14 V CB 2.623 34.481 31.823 0.057 0.000 1.014 14 V HN 0.404 8.644 8.190 0.083 0.000 0.425 15 T N 5.822 120.415 114.554 0.064 0.000 2.865 15 T HA 0.437 4.812 4.350 0.042 0.000 0.294 15 T C -0.576 174.158 174.700 0.056 0.000 1.119 15 T CA -2.733 59.399 62.100 0.053 0.000 1.007 15 T CB 2.236 71.136 68.868 0.052 0.000 1.225 15 T HN -0.191 8.098 8.240 0.081 0.000 0.515 16 A N 3.261 126.110 122.820 0.049 0.000 2.076 16 A HA -0.154 4.200 4.320 0.056 0.000 0.220 16 A C -1.063 176.559 177.584 0.063 0.000 1.160 16 A CA 1.477 53.545 52.037 0.052 0.000 0.653 16 A CB 0.082 19.105 19.000 0.038 0.000 0.801 16 A HN 0.545 8.720 8.150 0.042 0.000 0.455 17 V N -4.925 115.027 119.914 0.063 0.000 3.676 17 V HA -0.380 3.772 4.120 0.054 0.000 0.524 17 V C -0.408 175.697 176.094 0.019 0.000 0.682 17 V CA -0.104 62.229 62.300 0.056 0.000 2.082 17 V CB 0.007 31.886 31.823 0.093 0.000 2.492 17 V HN -0.754 7.394 8.190 0.062 0.079 0.515 18 A N 5.890 128.711 122.820 0.002 0.000 2.475 18 A HA 0.026 4.341 4.320 -0.008 0.000 0.293 18 A C 0.623 178.183 177.584 -0.040 0.000 1.252 18 A CA 0.232 52.260 52.037 -0.015 0.000 0.920 18 A CB -0.617 18.373 19.000 -0.016 0.000 1.125 18 A HN 0.434 8.588 8.150 0.007 0.000 0.528 19 R N 2.564 123.042 120.500 -0.037 0.000 3.769 19 R HA -0.402 3.914 4.340 -0.040 0.000 0.443 19 R C -1.636 174.611 176.300 -0.088 0.000 0.647 19 R CA 1.374 57.441 56.100 -0.055 0.000 1.563 19 R CB -2.001 28.265 30.300 -0.057 0.000 2.174 19 R HN 0.192 8.450 8.270 -0.020 0.000 0.403 20 N N 3.447 122.075 118.700 -0.120 0.000 2.151 20 N HA -0.086 4.468 4.740 -0.310 0.000 0.265 20 N C -1.468 173.939 175.510 -0.171 0.000 1.254 20 N CA 0.394 53.312 53.050 -0.221 0.000 0.823 20 N CB -0.072 38.281 38.487 -0.224 0.000 1.061 20 N HN -0.320 7.889 8.380 -0.096 0.114 0.472 21 P HA -0.069 4.301 4.420 -0.083 0.000 0.273 21 P C -0.731 176.566 177.300 -0.006 0.000 1.319 21 P CA 0.203 63.226 63.100 -0.128 0.000 0.885 21 P CB -0.135 31.476 31.700 -0.148 0.000 1.015 22 R N -1.278 119.254 120.500 0.053 0.000 3.158 22 R HA -0.484 4.058 4.340 0.114 -0.133 0.244 22 R C -2.224 174.268 176.300 0.320 0.000 0.900 22 R CA 0.247 56.425 56.100 0.130 0.000 0.618 22 R CB -3.283 27.035 30.300 0.030 0.000 1.061 22 R HN -0.032 8.246 8.270 0.013 0.000 0.471 23 W N -2.572 118.699 121.300 -0.048 0.000 2.632 23 W HA 0.226 4.834 4.660 -0.086 0.000 0.328 23 W C -1.465 175.035 176.519 -0.032 0.000 1.044 23 W CA -1.442 55.871 57.345 -0.053 0.000 1.225 23 W CB 2.331 31.767 29.460 -0.041 0.000 1.396 23 W HN -0.607 7.731 8.180 0.263 0.000 0.499 24 L N 2.157 123.447 121.223 0.111 0.000 2.294 24 L HA 0.194 4.720 4.340 0.085 -0.134 0.283 24 L C 0.556 177.483 176.870 0.094 0.000 1.015 24 L CA -0.553 54.325 54.840 0.062 0.000 0.831 24 L CB 1.653 43.692 42.059 -0.034 0.000 1.217 24 L HN 0.296 8.511 8.230 -0.026 0.000 0.420 25 S N 6.854 122.629 115.700 0.125 0.000 4.051 25 S HA -0.017 4.540 4.470 0.146 0.000 0.215 25 S C -0.343 174.352 174.600 0.158 0.000 1.289 25 S CA 0.114 58.395 58.200 0.136 0.000 0.907 25 S CB -1.123 62.147 63.200 0.116 0.000 1.603 25 S HN 0.374 8.755 8.310 0.118 0.000 0.453 26 V N 1.041 121.087 119.914 0.219 0.000 2.377 26 V HA 0.119 4.579 4.120 0.314 -0.152 0.254 26 V C -0.752 175.609 176.094 0.446 0.000 1.060 26 V CA -0.789 61.739 62.300 0.380 0.000 1.068 26 V CB -1.421 30.687 31.823 0.476 0.000 1.113 26 V HN -0.121 8.126 8.190 0.193 0.059 0.484 27 T N 3.728 118.486 114.554 0.341 0.000 2.833 27 T HA 0.655 4.908 4.350 -0.162 0.000 0.297 27 T C -0.701 174.139 174.700 0.233 0.000 1.015 27 T CA -1.829 60.342 62.100 0.119 0.000 0.963 27 T CB 1.574 70.493 68.868 0.085 0.000 0.955 27 T HN 0.628 8.952 8.240 0.319 0.107 0.449 28 W N 3.374 124.683 121.300 0.015 0.000 2.902 28 W HA 0.945 5.813 4.660 0.027 -0.191 0.346 28 W C -1.726 174.765 176.519 -0.048 0.000 1.139 28 W CA -3.069 54.278 57.345 0.002 0.000 1.139 28 W CB 2.679 32.154 29.460 0.025 0.000 1.439 28 W HN 0.802 8.478 8.180 -0.841 0.000 0.558 29 Q N 2.265 122.116 119.800 0.084 0.000 2.357 29 Q HA 0.426 4.609 4.340 -0.262 0.000 0.266 29 Q C -0.528 175.478 176.000 0.010 0.000 1.021 29 Q CA -1.519 54.239 55.803 -0.075 0.000 0.784 29 Q CB 3.427 32.150 28.738 -0.024 0.000 1.243 29 Q HN 0.397 8.808 8.270 0.236 0.000 0.465 30 D N 4.204 124.477 120.400 -0.212 0.000 2.703 30 D HA -0.254 4.505 4.640 0.198 0.000 0.220 30 D C -1.444 174.966 176.300 0.183 0.000 1.188 30 D CA -0.299 53.686 54.000 -0.024 0.000 0.862 30 D CB -0.319 40.292 40.800 -0.315 0.000 1.223 30 D HN 0.253 8.245 8.370 -0.631 0.000 0.524 31 P HA -0.191 4.391 4.420 0.271 0.000 0.259 31 P C -0.072 177.424 177.300 0.327 0.000 1.211 31 P CA 0.574 63.869 63.100 0.325 0.000 0.810 31 P CB 0.117 32.032 31.700 0.359 0.000 0.815 32 H N 6.864 126.018 119.070 0.140 0.000 2.353 32 H HA -0.394 4.205 4.556 0.071 0.000 0.298 32 H C 1.346 176.742 175.328 0.114 0.000 1.103 32 H CA 2.428 58.533 56.048 0.096 0.000 1.293 32 H CB -0.512 29.288 29.762 0.063 0.000 1.372 32 H HN 0.107 8.566 8.280 0.298 0.000 0.501 33 S N -2.535 113.305 115.700 0.233 0.000 2.392 33 S HA -0.258 4.257 4.470 0.074 0.000 0.232 33 S C 0.351 175.113 174.600 0.271 0.000 1.041 33 S CA 1.393 59.700 58.200 0.178 0.000 1.026 33 S CB 0.059 63.362 63.200 0.172 0.000 0.845 33 S HN -0.185 8.257 8.310 0.219 0.000 0.465 34 W N 0.782 122.173 121.300 0.151 0.000 2.381 34 W HA 0.043 4.787 4.660 0.141 0.000 0.329 34 W C -0.742 175.879 176.519 0.171 0.000 1.157 34 W CA -0.295 57.145 57.345 0.159 0.000 1.240 34 W CB 2.526 32.089 29.460 0.172 0.000 1.199 34 W HN -0.526 7.798 8.180 0.454 0.128 0.579 35 N N 2.993 121.314 118.700 -0.632 0.000 2.258 35 N HA -0.314 4.351 4.740 -0.125 0.000 0.183 35 N C 1.334 176.724 175.510 -0.199 0.000 1.029 35 N CA 1.889 54.730 53.050 -0.348 0.000 0.857 35 N CB 0.605 38.883 38.487 -0.349 0.000 1.008 35 N HN 0.115 7.594 8.380 -1.501 0.000 0.433 36 S N -2.402 113.133 115.700 -0.274 0.000 2.524 36 S HA -0.363 4.597 4.470 0.464 -0.212 0.249 36 S C 0.148 174.804 174.600 0.092 0.000 1.261 36 S CA 1.569 59.889 58.200 0.200 0.000 1.551 36 S CB -1.336 62.105 63.200 0.402 0.000 1.976 36 S HN 0.338 8.097 8.310 -0.917 0.000 0.639 37 S N 1.629 117.284 115.700 -0.076 0.000 3.009 37 S HA -0.141 4.204 4.470 -0.207 0.000 0.243 37 S C -0.394 173.800 174.600 -0.676 0.000 1.012 37 S CA 1.419 59.453 58.200 -0.277 0.000 1.113 37 S CB -0.635 62.389 63.200 -0.294 0.000 0.827 37 S HN -0.282 7.957 8.310 -0.099 0.011 0.495 38 F N -2.021 117.898 119.950 -0.051 0.000 1.722 38 F HA -0.045 4.426 4.527 -0.094 0.000 0.273 38 F C -0.976 174.829 175.800 0.009 0.000 1.184 38 F CA 1.282 59.204 58.000 -0.130 0.000 1.299 38 F CB 1.712 40.508 39.000 -0.340 0.000 1.836 38 F HN 0.008 8.164 8.300 0.024 0.158 0.309 39 Y N -0.089 120.419 120.300 0.347 0.000 2.931 39 Y HA 0.180 4.911 4.550 0.302 0.000 0.330 39 Y C -0.724 175.407 175.900 0.385 0.000 1.115 39 Y CA -2.397 55.930 58.100 0.379 0.000 1.283 39 Y CB -1.130 37.648 38.460 0.530 0.000 1.215 39 Y HN -0.313 8.168 8.280 0.336 0.000 0.534 40 R N 5.261 126.008 120.500 0.412 0.000 3.206 40 R HA -0.035 4.584 4.340 0.359 -0.063 0.209 40 R C -0.738 175.737 176.300 0.293 0.000 1.632 40 R CA -1.631 54.658 56.100 0.316 0.000 1.234 40 R CB -1.835 28.582 30.300 0.194 0.000 1.270 40 R HN -0.419 8.223 8.270 0.367 -0.152 0.665 41 L N 0.700 122.138 121.223 0.359 0.000 2.467 41 L HA -0.007 4.498 4.340 0.119 -0.094 0.270 41 L C 0.081 177.111 176.870 0.267 0.000 1.205 41 L CA -0.471 54.495 54.840 0.211 0.000 0.828 41 L CB 0.291 42.372 42.059 0.036 0.000 1.101 41 L HN -0.472 8.024 8.230 0.491 0.029 0.479 42 R N -0.454 120.105 120.500 0.099 0.000 2.215 42 R HA 0.123 4.712 4.340 0.276 -0.083 0.336 42 R C -0.830 175.533 176.300 0.104 0.000 0.996 42 R CA -0.809 55.383 56.100 0.154 0.000 0.847 42 R CB 0.183 30.525 30.300 0.070 0.000 1.127 42 R HN 0.049 8.305 8.270 -0.023 0.000 0.465 43 F N 4.337 124.356 119.950 0.115 0.000 2.399 43 F HA 0.435 5.270 4.527 0.092 -0.253 0.342 43 F C 0.881 176.750 175.800 0.114 0.000 1.106 43 F CA -0.262 57.817 58.000 0.132 0.000 1.196 43 F CB 1.133 40.286 39.000 0.255 0.000 1.163 43 F HN 0.312 9.006 8.300 0.656 0.000 0.547 44 E N 0.112 120.430 120.200 0.197 0.000 2.849 44 E HA 0.279 4.856 4.350 0.178 -0.120 0.257 44 E C -0.518 176.118 176.600 0.061 0.000 1.306 44 E CA -1.330 55.158 56.400 0.147 0.000 1.058 44 E CB 2.250 32.025 29.700 0.124 0.000 1.249 44 E HN -0.317 8.105 8.360 0.103 0.000 0.638 45 L N -2.131 119.073 121.223 -0.031 0.000 3.035 45 L HA 0.188 4.316 4.340 -0.353 0.000 0.338 45 L C -1.867 174.614 176.870 -0.648 0.000 1.292 45 L CA -0.576 54.078 54.840 -0.309 0.000 0.764 45 L CB 1.798 43.739 42.059 -0.196 0.000 1.187 45 L HN -0.060 8.190 8.230 0.033 0.000 0.574 46 R N 2.085 122.427 120.500 -0.264 0.000 2.387 46 R HA 0.002 4.418 4.340 -0.177 -0.182 0.321 46 R C -0.891 175.284 176.300 -0.208 0.000 1.174 46 R CA 0.021 56.010 56.100 -0.185 0.000 1.002 46 R CB -0.336 30.008 30.300 0.073 0.000 1.028 46 R HN -0.282 7.955 8.270 -0.055 0.000 0.482 47 Y N 2.101 122.504 120.300 0.173 0.000 2.630 47 Y HA 0.942 5.726 4.550 0.145 -0.148 0.337 47 Y C -1.782 174.181 175.900 0.105 0.000 1.051 47 Y CA -4.997 53.215 58.100 0.187 0.000 1.121 47 Y CB 3.406 42.059 38.460 0.321 0.000 1.299 47 Y HN 0.204 8.240 8.280 -0.406 0.000 0.498 48 R N -0.345 120.250 120.500 0.158 0.000 3.170 48 R HA 0.212 4.469 4.340 -0.139 0.000 0.257 48 R C -2.547 173.356 176.300 -0.662 0.000 1.139 48 R CA 0.012 56.002 56.100 -0.183 0.000 1.158 48 R CB 3.469 33.731 30.300 -0.063 0.000 1.269 48 R HN -0.275 8.114 8.270 0.198 0.000 0.459 49 A N 5.239 127.570 122.820 -0.815 0.000 2.555 49 A HA -0.146 3.552 4.320 -1.036 0.000 0.233 49 A C 0.443 177.819 177.584 -0.347 0.000 1.060 49 A CA 0.733 52.367 52.037 -0.671 0.000 0.759 49 A CB 0.100 18.925 19.000 -0.292 0.000 0.995 49 A HN 0.493 8.314 8.150 -0.549 0.000 0.506 50 E N 1.383 121.511 120.200 -0.121 0.000 2.136 50 E HA -0.436 3.891 4.350 -0.038 0.000 0.202 50 E C 1.784 178.305 176.600 -0.132 0.000 1.019 50 E CA 3.382 59.743 56.400 -0.066 0.000 0.819 50 E CB 0.061 29.761 29.700 -0.000 0.000 0.739 50 E HN 0.149 8.512 8.360 0.005 0.000 0.458 51 R N -3.268 117.120 120.500 -0.187 0.000 2.080 51 R HA -0.082 4.158 4.340 -0.167 0.000 0.222 51 R C 0.237 176.303 176.300 -0.391 0.000 1.107 51 R CA 0.096 56.053 56.100 -0.238 0.000 0.980 51 R CB -0.239 29.942 30.300 -0.199 0.000 0.879 51 R HN -0.024 8.139 8.270 -0.169 0.006 0.439 52 S N -0.256 115.066 115.700 -0.631 0.000 2.626 52 S HA -0.136 3.603 4.470 -1.218 0.000 0.303 52 S C 0.604 174.866 174.600 -0.563 0.000 1.256 52 S CA 0.367 58.015 58.200 -0.920 0.000 1.069 52 S CB 0.735 63.283 63.200 -1.088 0.000 0.807 52 S HN -0.756 7.096 8.310 -0.597 0.100 0.500 53 K N 5.229 125.323 120.400 -0.510 0.000 2.487 53 K HA -0.113 4.042 4.320 -0.275 0.000 0.192 53 K C 0.091 176.438 176.600 -0.422 0.000 1.027 53 K CA 0.630 56.712 56.287 -0.342 0.000 1.054 53 K CB 0.271 32.626 32.500 -0.241 0.000 0.824 53 K HN 0.373 8.266 8.250 -0.595 0.000 0.510 54 T N -0.767 113.461 114.554 -0.543 0.000 2.903 54 T HA 0.156 3.716 4.350 -1.316 0.000 0.299 54 T C -2.333 171.939 174.700 -0.712 0.000 1.093 54 T CA -1.742 59.862 62.100 -0.827 0.000 1.002 54 T CB 1.597 70.127 68.868 -0.564 0.000 1.127 54 T HN -0.768 7.081 8.240 -0.536 0.069 0.488 55 F N 0.487 120.423 119.950 -0.025 0.000 2.420 55 F HA 0.423 5.068 4.527 0.021 -0.106 0.342 55 F C -0.323 175.528 175.800 0.084 0.000 1.113 55 F CA -3.454 54.556 58.000 0.017 0.000 1.059 55 F CB 0.856 39.849 39.000 -0.011 0.000 1.128 55 F HN 0.088 6.792 8.300 -2.659 0.000 0.475 56 T N 5.803 120.550 114.554 0.322 0.000 3.254 56 T HA 0.321 4.828 4.350 0.261 0.000 0.385 56 T C -0.691 174.289 174.700 0.466 0.000 1.528 56 T CA -2.050 60.317 62.100 0.445 0.000 1.212 56 T CB -0.618 68.613 68.868 0.605 0.000 1.145 56 T HN 1.041 9.497 8.240 0.359 0.000 0.631 57 T N 11.104 125.748 114.554 0.149 0.000 2.738 57 T HA -0.087 4.320 4.350 0.096 0.000 0.293 57 T C -0.974 173.606 174.700 -0.200 0.000 0.913 57 T CA 1.463 63.582 62.100 0.032 0.000 1.103 57 T CB 0.192 69.079 68.868 0.031 0.000 0.880 57 T HN -0.260 8.057 8.240 0.129 0.000 0.526 58 W N 6.010 127.334 121.300 0.041 0.000 3.022 58 W HA 0.171 4.894 4.660 0.105 0.000 0.335 58 W C -0.905 175.653 176.519 0.065 0.000 1.133 58 W CA -0.872 56.522 57.345 0.081 0.000 1.219 58 W CB 3.193 32.736 29.460 0.139 0.000 1.409 58 W HN -0.420 8.011 8.180 0.210 -0.125 0.507 59 M N 2.515 122.302 119.600 0.311 0.000 3.117 59 M HA 0.208 4.937 4.480 0.232 -0.110 0.292 59 M C -0.307 176.160 176.300 0.278 0.000 1.357 59 M CA -1.303 54.145 55.300 0.247 0.000 1.463 59 M CB -0.920 31.785 32.600 0.175 0.000 1.105 59 M HN 0.386 8.850 8.290 0.290 0.000 0.553 60 V N 4.152 124.250 119.914 0.306 0.000 3.320 60 V HA -0.436 3.850 4.120 0.278 0.000 0.262 60 V C -0.839 175.381 176.094 0.210 0.000 1.001 60 V CA 0.921 63.397 62.300 0.293 0.000 1.124 60 V CB -0.164 31.908 31.823 0.415 0.000 0.708 60 V HN -0.158 8.170 8.190 0.300 0.042 0.417 61 K N 5.761 126.267 120.400 0.178 0.000 4.756 61 K HA -0.492 3.919 4.320 0.151 0.000 0.273 61 K C 0.081 176.748 176.600 0.111 0.000 0.695 61 K CA 1.335 57.700 56.287 0.130 0.000 0.712 61 K CB -1.967 30.580 32.500 0.079 0.000 2.076 61 K HN 0.522 8.888 8.250 0.193 0.000 0.384 62 D N -1.287 119.191 120.400 0.129 0.000 3.884 62 D HA -0.484 4.221 4.640 0.108 0.000 0.205 62 D C -2.460 173.924 176.300 0.140 0.000 1.191 62 D CA 3.089 57.156 54.000 0.111 0.000 2.350 62 D CB -0.406 40.440 40.800 0.076 0.000 1.204 62 D HN 0.074 8.536 8.370 0.154 0.000 0.432 63 L N -4.829 116.467 121.223 0.123 0.000 3.679 63 L HA 0.182 4.665 4.340 0.239 0.000 0.250 63 L C -2.395 174.428 176.870 -0.079 0.000 0.994 63 L CA 0.475 55.395 54.840 0.132 0.000 1.310 63 L CB 0.933 43.123 42.059 0.219 0.000 1.929 63 L HN -0.251 7.954 8.230 0.084 0.075 0.672 64 Q N 0.286 119.991 119.800 -0.158 0.000 2.315 64 Q HA 0.306 4.302 4.340 -0.572 0.000 0.273 64 Q C -0.011 175.510 176.000 -0.798 0.000 1.053 64 Q CA -1.952 53.600 55.803 -0.419 0.000 0.817 64 Q CB 4.055 32.728 28.738 -0.109 0.000 1.326 64 Q HN 0.033 8.323 8.270 0.033 0.000 0.423 65 H N 4.425 122.865 119.070 -1.050 0.000 2.612 65 H HA -0.088 3.369 4.556 -1.832 0.000 0.285 65 H C -1.512 172.202 175.328 -2.690 0.000 1.066 65 H CA 0.577 55.494 56.048 -1.885 0.000 1.180 65 H CB -0.865 28.092 29.762 -1.342 0.000 1.312 65 H HN 0.766 8.157 8.280 -1.481 0.000 0.606 66 H N -6.758 111.485 119.070 -1.377 0.000 3.179 66 H HA 0.560 4.793 4.556 -0.926 -0.233 0.301 66 H C -1.648 173.504 175.328 -0.292 0.000 1.382 66 H CA -1.101 54.478 56.048 -0.781 0.000 1.605 66 H CB 0.378 29.884 29.762 -0.427 0.000 2.343 66 H HN -0.240 7.146 8.280 -1.236 0.152 0.372 67 C N 2.375 121.719 119.300 0.073 0.000 3.299 67 C HA 0.517 5.011 4.460 0.057 0.000 0.366 67 C C -2.542 172.505 174.990 0.095 0.000 3.078 67 C CA -2.611 56.476 59.018 0.116 0.000 1.335 67 C CB 2.454 30.297 27.740 0.172 0.000 3.510 67 C HN 0.297 8.626 8.230 0.165 0.000 0.476 68 V N -4.236 115.646 119.914 -0.054 0.000 2.777 68 V HA 0.447 4.704 4.120 -0.097 -0.195 0.306 68 V C -0.570 175.247 176.094 -0.462 0.000 1.112 68 V CA -1.779 60.369 62.300 -0.252 0.000 0.917 68 V CB 3.025 34.580 31.823 -0.447 0.000 1.018 68 V HN -0.131 8.001 8.190 -0.095 0.000 0.426 69 I N 3.996 124.261 120.570 -0.508 0.000 2.358 69 I HA -0.363 3.253 4.170 -0.925 0.000 0.257 69 I C 1.181 176.820 176.117 -0.797 0.000 1.123 69 I CA 1.679 62.485 61.300 -0.823 0.000 1.393 69 I CB 0.027 37.504 38.000 -0.872 0.000 1.073 69 I HN 0.571 8.568 8.210 -0.354 0.000 0.437 70 H N -6.393 112.014 119.070 -1.106 0.000 5.426 70 H HA -0.475 2.891 4.556 -1.984 0.000 0.084 70 H C -1.674 173.407 175.328 -0.412 0.000 0.538 70 H CA 2.341 57.764 56.048 -1.041 0.000 1.109 70 H CB -1.281 28.091 29.762 -0.650 0.000 0.644 70 H HN 0.372 7.805 8.280 -1.221 0.115 0.616 71 D N 1.427 121.290 120.400 -0.895 0.000 2.468 71 D HA 0.252 4.711 4.640 -0.302 0.000 0.272 71 D C -1.985 174.165 176.300 -0.249 0.000 1.221 71 D CA -0.655 53.034 54.000 -0.519 0.000 0.860 71 D CB 1.443 41.852 40.800 -0.653 0.000 1.190 71 D HN -0.341 7.349 8.370 -0.925 0.125 0.509 72 A N 1.609 124.341 122.820 -0.146 0.000 2.450 72 A HA 0.200 4.588 4.320 0.113 0.000 0.281 72 A C -1.479 176.190 177.584 0.141 0.000 1.372 72 A CA -0.955 51.116 52.037 0.056 0.000 0.886 72 A CB 1.959 21.004 19.000 0.074 0.000 1.462 72 A HN -0.332 7.743 8.150 -0.124 0.000 0.514 73 W N -1.523 119.755 121.300 -0.036 0.000 2.520 73 W HA 0.224 4.876 4.660 -0.014 0.000 0.323 73 W C 0.608 177.143 176.519 0.026 0.000 1.062 73 W CA -1.133 56.204 57.345 -0.014 0.000 1.215 73 W CB 2.062 31.499 29.460 -0.038 0.000 1.340 73 W HN 0.272 8.730 8.180 0.464 0.000 0.516 74 S N 3.237 119.003 115.700 0.110 0.000 4.255 74 S HA -0.456 4.030 4.470 0.026 0.000 0.537 74 S C 1.033 175.696 174.600 0.106 0.000 0.923 74 S CA 2.130 60.375 58.200 0.075 0.000 3.384 74 S CB -0.285 62.952 63.200 0.063 0.000 2.351 74 S HN 0.545 8.836 8.310 -0.032 0.000 0.350 75 G N -0.034 108.821 108.800 0.092 0.000 3.574 75 G HA2 0.035 4.047 3.960 0.086 0.000 0.262 75 G HA3 0.035 4.035 3.960 0.067 0.000 0.262 75 G C -1.486 173.480 174.900 0.111 0.000 1.231 75 G CA -0.653 44.500 45.100 0.088 0.000 1.608 75 G HN 0.108 8.445 8.290 0.077 0.000 0.628 76 L N 2.693 124.013 121.223 0.161 0.000 2.270 76 L HA 0.174 4.591 4.340 0.128 0.000 0.286 76 L C -0.781 176.227 176.870 0.231 0.000 1.059 76 L CA -1.142 53.803 54.840 0.175 0.000 0.839 76 L CB -0.319 41.859 42.059 0.199 0.000 1.221 76 L HN -0.712 7.533 8.230 0.186 0.097 0.431 77 R N 5.812 126.405 120.500 0.156 0.000 2.442 77 R HA 0.294 4.887 4.340 0.107 -0.189 0.291 77 R C -0.709 175.718 176.300 0.213 0.000 1.069 77 R CA -0.359 55.822 56.100 0.135 0.000 1.022 77 R CB 0.396 30.738 30.300 0.070 0.000 0.976 77 R HN 0.338 8.675 8.270 0.112 0.000 0.443 78 H N 0.271 119.363 119.070 0.037 0.000 3.393 78 H HA 0.544 5.106 4.556 0.009 0.000 0.302 78 H C -2.511 172.835 175.328 0.030 0.000 1.650 78 H CA -1.365 54.699 56.048 0.026 0.000 1.208 78 H CB 2.174 31.954 29.762 0.031 0.000 1.770 78 H HN -0.109 8.158 8.280 -0.023 0.000 0.662 79 V N -0.368 119.682 119.914 0.228 0.000 2.398 79 V HA 0.314 4.592 4.120 0.025 -0.143 0.286 79 V C -2.332 173.850 176.094 0.146 0.000 1.026 79 V CA -2.619 59.733 62.300 0.087 0.000 0.868 79 V CB 1.737 33.566 31.823 0.009 0.000 0.982 79 V HN 0.306 8.695 8.190 0.333 0.000 0.443 80 V N 7.912 127.853 119.914 0.046 0.000 2.427 80 V HA 0.237 4.536 4.120 0.103 -0.118 0.286 80 V C -2.001 174.031 176.094 -0.103 0.000 1.034 80 V CA -2.105 60.214 62.300 0.032 0.000 0.893 80 V CB 2.196 34.073 31.823 0.090 0.000 0.982 80 V HN -0.054 8.137 8.190 0.002 0.000 0.452 81 Q N 7.716 127.407 119.800 -0.182 0.000 2.394 81 Q HA 0.297 4.544 4.340 -0.155 0.000 0.259 81 Q C -1.688 174.302 176.000 -0.016 0.000 1.021 81 Q CA -2.061 53.620 55.803 -0.203 0.000 0.805 81 Q CB 1.615 29.957 28.738 -0.660 0.000 1.226 81 Q HN 0.135 8.188 8.270 -0.191 0.103 0.476 82 L N 4.584 125.796 121.223 -0.017 0.000 2.353 82 L HA 0.312 4.555 4.340 -0.161 0.000 0.269 82 L C -0.433 176.472 176.870 0.058 0.000 1.085 82 L CA -2.048 52.730 54.840 -0.104 0.000 0.938 82 L CB -1.127 40.682 42.059 -0.417 0.000 1.312 82 L HN -0.083 8.143 8.230 -0.007 0.000 0.429 83 R N 2.841 123.381 120.500 0.066 0.000 2.643 83 R HA -0.111 4.170 4.340 -0.098 0.000 0.270 83 R C -0.761 175.290 176.300 -0.416 0.000 1.061 83 R CA 1.018 57.050 56.100 -0.113 0.000 1.107 83 R CB 0.942 31.156 30.300 -0.144 0.000 0.999 83 R HN -0.108 8.236 8.270 0.123 0.000 0.460 84 A N 3.469 125.990 122.820 -0.498 0.000 2.644 84 A HA 0.471 3.906 4.320 -1.474 0.000 0.343 84 A C -1.011 176.267 177.584 -0.510 0.000 1.324 84 A CA -1.640 49.903 52.037 -0.823 0.000 0.846 84 A CB 0.433 19.057 19.000 -0.627 0.000 1.128 84 A HN 0.562 8.525 8.150 -0.311 0.000 0.484 85 Q N 4.590 124.122 119.800 -0.445 0.000 2.480 85 Q HA 0.046 4.163 4.340 -0.371 0.000 0.580 85 Q C -0.817 174.935 176.000 -0.414 0.000 1.058 85 Q CA 1.367 56.942 55.803 -0.379 0.000 0.593 85 Q CB 0.977 29.547 28.738 -0.279 0.000 4.374 85 Q HN -0.323 7.654 8.270 -0.488 0.000 0.282 86 E N -4.876 115.122 120.200 -0.336 0.000 2.478 86 E HA 0.152 4.394 4.350 -0.180 0.000 0.293 86 E C -0.611 175.909 176.600 -0.133 0.000 1.011 86 E CA 0.008 56.263 56.400 -0.243 0.000 0.834 86 E CB 3.046 32.547 29.700 -0.332 0.000 1.226 86 E HN -0.056 8.120 8.360 -0.306 0.000 0.419 87 E N 2.208 122.394 120.200 -0.024 0.000 2.441 87 E HA -0.148 4.181 4.350 -0.035 0.000 0.210 87 E C -1.511 175.058 176.600 -0.052 0.000 1.306 87 E CA 1.152 57.543 56.400 -0.016 0.000 1.307 87 E CB -1.107 28.619 29.700 0.043 0.000 1.297 87 E HN 0.684 9.060 8.360 0.028 0.000 0.440 88 F N -1.765 118.090 119.950 -0.158 0.000 2.533 88 F HA -0.064 4.392 4.527 -0.118 0.000 0.450 88 F C -1.397 174.261 175.800 -0.238 0.000 0.879 88 F CA 1.038 58.936 58.000 -0.171 0.000 0.718 88 F CB 1.523 40.413 39.000 -0.182 0.000 1.366 88 F HN -0.302 7.864 8.300 -0.044 0.108 0.529 89 G N 1.379 110.094 108.800 -0.141 0.000 2.370 89 G HA2 -0.285 3.334 3.960 -0.568 0.000 0.295 89 G HA3 -0.285 3.440 3.960 -0.391 0.000 0.295 89 G C -0.521 174.187 174.900 -0.319 0.000 1.045 89 G CA 0.551 45.426 45.100 -0.375 0.000 1.199 89 G HN -0.124 7.957 8.290 -0.164 0.111 0.513 90 Q N 0.469 120.075 119.800 -0.325 0.000 2.349 90 Q HA 0.036 4.206 4.340 -0.284 0.000 0.455 90 Q C 1.841 177.681 176.000 -0.265 0.000 1.031 90 Q CA -0.230 55.391 55.803 -0.303 0.000 0.693 90 Q CB 0.435 28.970 28.738 -0.339 0.000 3.634 90 Q HN -0.676 7.604 8.270 -0.328 -0.207 0.358 91 G N 0.326 108.984 108.800 -0.237 0.000 2.875 91 G HA2 -0.349 3.527 3.960 -0.140 0.000 0.227 91 G HA3 -0.349 3.498 3.960 -0.189 0.000 0.227 91 G C -0.483 174.308 174.900 -0.182 0.000 1.259 91 G CA 1.377 46.366 45.100 -0.185 0.000 0.780 91 G HN 0.355 8.499 8.290 -0.244 0.000 0.685 92 E N -1.492 118.567 120.200 -0.235 0.000 2.419 92 E HA 0.131 4.308 4.350 -0.288 0.000 0.285 92 E C -1.503 174.930 176.600 -0.278 0.000 1.079 92 E CA -1.178 55.094 56.400 -0.215 0.000 0.864 92 E CB 1.696 31.369 29.700 -0.044 0.000 1.216 92 E HN -0.354 7.843 8.360 -0.271 0.000 0.428 93 W N 1.076 122.234 121.300 -0.237 0.000 2.314 93 W HA 0.078 4.712 4.660 -0.310 -0.160 0.339 93 W C 0.688 177.030 176.519 -0.295 0.000 1.293 93 W CA -2.168 55.002 57.345 -0.292 0.000 1.288 93 W CB -0.944 28.320 29.460 -0.326 0.000 1.186 93 W HN 0.166 7.795 8.180 -0.918 0.000 0.566 94 S N 1.905 117.541 115.700 -0.107 0.000 2.568 94 S HA -0.014 4.394 4.470 -0.104 0.000 0.282 94 S C 1.026 175.529 174.600 -0.162 0.000 1.338 94 S CA 0.382 58.508 58.200 -0.125 0.000 1.045 94 S CB 1.051 64.172 63.200 -0.132 0.000 0.873 94 S HN 0.214 8.420 8.310 -0.173 0.000 0.516 95 E N 5.021 125.156 120.200 -0.108 0.000 2.594 95 E HA -0.041 4.163 4.350 -0.243 0.000 0.300 95 E C -1.215 175.401 176.600 0.026 0.000 1.568 95 E CA -0.824 55.508 56.400 -0.115 0.000 1.811 95 E CB -2.422 27.251 29.700 -0.044 0.000 1.458 95 E HN 0.388 8.709 8.360 -0.065 0.000 0.470 96 W N -0.181 121.084 121.300 -0.059 0.000 3.078 96 W HA -0.463 4.154 4.660 -0.071 0.000 0.446 96 W C -0.933 175.559 176.519 -0.046 0.000 1.530 96 W CA 0.707 58.016 57.345 -0.061 0.000 0.459 96 W CB -0.946 28.476 29.460 -0.065 0.000 2.859 96 W HN 0.264 8.140 8.180 -0.383 0.074 0.416 97 S N 2.012 117.885 115.700 0.288 0.000 2.766 97 S HA 0.258 4.798 4.470 0.116 0.000 0.307 97 S C -1.696 172.962 174.600 0.095 0.000 1.121 97 S CA -2.659 55.627 58.200 0.143 0.000 0.980 97 S CB 1.921 65.191 63.200 0.117 0.000 1.159 97 S HN -0.267 8.298 8.310 0.425 0.000 0.546 98 P HA -0.060 4.383 4.420 0.038 0.000 0.267 98 P C -1.158 176.152 177.300 0.016 0.000 1.201 98 P CA 0.044 63.171 63.100 0.045 0.000 0.775 98 P CB 0.554 32.290 31.700 0.059 0.000 0.854 99 E N -1.323 118.880 120.200 0.005 0.000 2.081 99 E HA 0.063 4.550 4.350 -0.037 -0.160 0.281 99 E C -0.637 175.967 176.600 0.007 0.000 0.986 99 E CA -1.664 54.727 56.400 -0.015 0.000 0.796 99 E CB -0.295 29.388 29.700 -0.029 0.000 1.085 99 E HN 0.025 8.393 8.360 0.014 0.000 0.398 100 A N 7.984 130.809 122.820 0.008 0.000 2.506 100 A HA 0.270 4.612 4.320 0.037 0.000 0.320 100 A C -1.606 175.980 177.584 0.004 0.000 1.424 100 A CA -0.943 51.111 52.037 0.027 0.000 1.044 100 A CB -0.160 18.877 19.000 0.061 0.000 1.140 100 A HN -0.021 8.123 8.150 -0.009 0.000 0.538 101 M N 5.023 124.628 119.600 0.007 0.000 2.084 101 M HA 0.834 5.644 4.480 -0.015 -0.340 0.351 101 M C 0.356 176.657 176.300 0.002 0.000 1.240 101 M CA -0.425 54.876 55.300 0.001 0.000 1.083 101 M CB 0.692 33.300 32.600 0.013 0.000 1.593 101 M HN -0.221 8.079 8.290 0.017 0.000 0.463 102 G N 3.457 112.245 108.800 -0.021 0.000 2.608 102 G HA2 0.455 4.422 3.960 0.011 0.000 0.291 102 G HA3 0.455 4.414 3.960 -0.002 0.000 0.291 102 G C -1.276 173.615 174.900 -0.016 0.000 1.425 102 G CA -0.249 44.846 45.100 -0.008 0.000 0.787 102 G HN -0.245 8.009 8.290 -0.059 0.000 0.484 103 T N 0.000 114.562 114.554 0.014 0.000 3.816 103 T HA 0.000 4.378 4.350 0.046 0.000 0.228 103 T CA 0.000 62.122 62.100 0.037 0.000 1.349 103 T CB 0.000 68.892 68.868 0.041 0.000 0.612 103 T HN 0.000 8.251 8.240 0.019 0.000 0.658