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 2gb8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSAKKGATLF KTRCLQCHTV EKGGPHKVGP NLHGIFGRHS GQAEGYSYTD DATA SEQUENCE ANIKKNVLWD ENNMSEYLTN PKKYIPGTKM AFGGLKKEKD RNDLITYLKK DATA SEQUENCE ACE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 1.946 117.656 115.700 0.017 0.000 2.510 2 S HA 0.063 4.544 4.470 0.018 0.000 0.279 2 S C 0.665 175.289 174.600 0.039 0.000 1.284 2 S CA -0.175 58.037 58.200 0.021 0.000 1.059 2 S CB 0.853 64.061 63.200 0.014 0.000 0.901 2 S HN -0.003 8.413 8.310 0.015 -0.098 0.491 3 A N 7.580 130.432 122.820 0.054 0.000 2.275 3 A HA 0.269 4.681 4.320 0.154 0.000 0.212 3 A C 0.126 177.777 177.584 0.111 0.000 1.201 3 A CA 0.591 52.695 52.037 0.111 0.000 0.843 3 A CB 0.150 19.209 19.000 0.099 0.000 0.873 3 A HN 0.647 8.821 8.150 0.039 0.000 0.492 4 K N -2.252 118.174 120.400 0.044 0.000 2.168 4 K HA -0.000 4.335 4.320 0.026 0.000 0.201 4 K C 1.328 177.907 176.600 -0.035 0.000 1.049 4 K CA 2.137 58.431 56.287 0.011 0.000 0.974 4 K CB 0.241 32.747 32.500 0.011 0.000 0.792 4 K HN -0.396 7.810 8.250 0.034 0.064 0.463 5 K N 0.592 120.981 120.400 -0.018 0.000 1.965 5 K HA -0.230 4.069 4.320 -0.035 0.000 0.214 5 K C 2.270 178.831 176.600 -0.064 0.000 1.042 5 K CA 3.233 59.503 56.287 -0.028 0.000 0.950 5 K CB -0.292 32.205 32.500 -0.005 0.000 0.733 5 K HN -0.636 7.615 8.250 0.003 0.000 0.441 6 G N -0.946 107.838 108.800 -0.028 0.000 2.728 6 G HA2 -0.466 3.440 3.960 0.011 0.000 0.224 6 G HA3 -0.466 3.748 3.960 0.076 -0.209 0.224 6 G C 0.952 175.648 174.900 -0.339 0.000 1.123 6 G CA 2.655 47.734 45.100 -0.036 0.000 0.755 6 G HN -0.316 7.980 8.290 0.011 0.000 0.622 7 A N 0.808 123.278 122.820 -0.584 0.000 1.883 7 A HA -0.358 2.597 4.320 -2.275 0.000 0.217 7 A C 1.882 179.205 177.584 -0.435 0.000 1.186 7 A CA 2.745 54.184 52.037 -0.997 0.000 0.624 7 A CB -0.722 17.982 19.000 -0.494 0.000 0.822 7 A HN 0.141 7.995 8.150 -0.294 0.120 0.444 8 T N -1.328 113.101 114.554 -0.209 0.000 2.951 8 T HA -0.245 4.053 4.350 -0.087 0.000 0.268 8 T C 2.080 176.739 174.700 -0.068 0.000 1.073 8 T CA 3.243 65.283 62.100 -0.101 0.000 1.134 8 T CB -0.404 68.429 68.868 -0.058 0.000 0.884 8 T HN 0.110 8.157 8.240 -0.181 0.084 0.479 9 L N 2.840 124.023 121.223 -0.065 0.000 2.141 9 L HA -0.164 4.173 4.340 -0.006 0.000 0.209 9 L C 1.887 178.750 176.870 -0.012 0.000 1.094 9 L CA 3.802 58.633 54.840 -0.016 0.000 0.763 9 L CB -0.235 41.831 42.059 0.012 0.000 0.908 9 L HN -0.471 7.591 8.230 -0.099 0.108 0.437 10 F N -0.396 119.444 119.950 -0.184 0.000 2.179 10 F HA -0.152 4.319 4.527 -0.094 0.000 0.292 10 F C 1.268 177.012 175.800 -0.094 0.000 1.089 10 F CA 2.841 60.757 58.000 -0.139 0.000 1.295 10 F CB 0.746 39.632 39.000 -0.191 0.000 1.041 10 F HN -0.327 7.830 8.300 -0.024 0.128 0.487 11 K N -1.532 118.897 120.400 0.048 0.000 2.026 11 K HA -0.412 3.920 4.320 0.019 0.000 0.208 11 K C 1.824 178.383 176.600 -0.068 0.000 1.048 11 K CA 3.388 59.681 56.287 0.009 0.000 0.929 11 K CB -0.339 32.177 32.500 0.027 0.000 0.713 11 K HN 0.100 8.370 8.250 0.034 0.000 0.439 12 T N -2.732 111.786 114.554 -0.060 0.000 2.812 12 T HA -0.160 4.167 4.350 -0.038 0.000 0.264 12 T C 1.822 176.490 174.700 -0.055 0.000 1.042 12 T CA 2.446 64.519 62.100 -0.045 0.000 1.140 12 T CB 0.231 69.088 68.868 -0.019 0.000 0.870 12 T HN -0.011 8.078 8.240 -0.048 0.122 0.445 13 R N -2.099 118.347 120.500 -0.090 0.000 2.397 13 R HA 0.207 4.558 4.340 0.018 0.000 0.241 13 R C -0.335 175.785 176.300 -0.301 0.000 0.914 13 R CA 0.638 56.693 56.100 -0.076 0.000 1.071 13 R CB 1.433 31.782 30.300 0.081 0.000 1.116 13 R HN 0.056 8.138 8.270 -0.111 0.122 0.524 14 C N -3.063 115.942 119.300 -0.491 0.000 4.049 14 C HA 0.225 4.402 4.460 -0.473 0.000 0.493 14 C C 0.491 175.165 174.990 -0.526 0.000 1.535 14 C CA 1.008 59.641 59.018 -0.641 0.000 2.218 14 C CB 1.770 28.767 27.740 -1.238 0.000 3.323 14 C HN 0.278 8.218 8.230 -0.484 0.000 0.654 15 L N 1.980 122.890 121.223 -0.522 0.000 2.046 15 L HA -0.262 4.167 4.340 -0.182 -0.199 0.208 15 L C 1.600 178.402 176.870 -0.113 0.000 1.077 15 L CA 3.590 58.285 54.840 -0.242 0.000 0.747 15 L CB 0.094 42.087 42.059 -0.111 0.000 0.896 15 L HN -0.046 7.855 8.230 -0.548 0.000 0.432 16 Q N -2.569 117.162 119.800 -0.115 0.000 2.173 16 Q HA -0.351 3.961 4.340 -0.046 0.000 0.208 16 Q C 1.810 177.758 176.000 -0.088 0.000 0.989 16 Q CA 2.961 58.721 55.803 -0.072 0.000 0.872 16 Q CB -0.894 27.810 28.738 -0.058 0.000 0.909 16 Q HN 0.522 8.710 8.270 -0.137 0.000 0.420 17 C N -3.465 115.748 119.300 -0.146 0.000 3.070 17 C HA 0.109 4.473 4.460 -0.160 0.000 0.280 17 C C -1.567 173.259 174.990 -0.272 0.000 1.264 17 C CA -0.764 58.111 59.018 -0.238 0.000 1.690 17 C CB 0.281 27.780 27.740 -0.402 0.000 2.049 17 C HN -0.554 7.467 8.230 -0.166 0.109 0.636 18 H N -1.918 117.113 119.070 -0.064 0.000 2.894 18 H HA 0.344 4.927 4.556 0.046 0.000 0.367 18 H C -1.406 173.998 175.328 0.127 0.000 1.144 18 H CA -0.961 55.099 56.048 0.020 0.000 1.180 18 H CB 3.921 33.699 29.762 0.026 0.000 1.758 18 H HN -0.211 7.946 8.280 -0.015 0.114 0.541 19 T N -2.100 112.632 114.554 0.297 0.000 2.952 19 T HA 0.315 4.852 4.350 0.311 0.000 0.286 19 T C -0.430 174.418 174.700 0.247 0.000 1.024 19 T CA -1.645 60.609 62.100 0.256 0.000 1.029 19 T CB 2.722 71.683 68.868 0.156 0.000 1.094 19 T HN -0.038 8.369 8.240 0.277 0.000 0.515 20 V N -5.264 114.761 119.914 0.185 0.000 3.473 20 V HA 0.224 4.383 4.120 0.065 0.000 0.253 20 V C -0.798 175.397 176.094 0.168 0.000 1.340 20 V CA 0.237 62.582 62.300 0.076 0.000 1.103 20 V CB 1.345 33.087 31.823 -0.136 0.000 0.881 20 V HN 0.182 8.487 8.190 0.191 0.000 0.451 21 E N 1.180 121.470 120.200 0.150 0.000 2.438 21 E HA -0.187 4.292 4.350 0.216 0.000 0.261 21 E C -0.474 176.180 176.600 0.090 0.000 1.103 21 E CA 0.201 56.691 56.400 0.149 0.000 0.959 21 E CB 0.380 30.119 29.700 0.067 0.000 0.958 21 E HN -0.196 8.239 8.360 0.126 0.000 0.447 22 K N 1.240 121.545 120.400 -0.159 0.000 2.382 22 K HA -0.319 3.525 4.320 -0.793 0.000 0.275 22 K C 0.964 177.438 176.600 -0.210 0.000 1.009 22 K CA 1.426 57.375 56.287 -0.562 0.000 0.970 22 K CB -0.014 32.060 32.500 -0.710 0.000 0.934 22 K HN 0.090 8.290 8.250 -0.083 0.000 0.479 23 G N 4.027 112.734 108.800 -0.154 0.000 2.377 23 G HA2 -0.373 3.553 3.960 -0.057 0.000 0.250 23 G HA3 -0.373 3.539 3.960 -0.080 0.000 0.250 23 G C -0.031 174.833 174.900 -0.061 0.000 1.039 23 G CA 0.025 45.078 45.100 -0.079 0.000 0.625 23 G HN 0.428 8.613 8.290 -0.175 0.000 0.526 24 G N 1.430 110.207 108.800 -0.038 0.000 2.552 24 G HA2 -0.236 3.718 3.960 -0.011 0.000 0.228 24 G HA3 -0.236 3.839 3.960 0.036 -0.093 0.228 24 G C -1.906 172.957 174.900 -0.061 0.000 1.150 24 G CA -0.406 44.689 45.100 -0.009 0.000 0.857 24 G HN -0.726 7.253 8.290 -0.050 0.281 0.512 25 P HA 0.060 4.259 4.420 -0.369 0.000 0.285 25 P C -1.100 176.120 177.300 -0.134 0.000 1.259 25 P CA -0.548 62.439 63.100 -0.188 0.000 0.794 25 P CB 1.211 32.852 31.700 -0.098 0.000 0.940 26 H N 0.974 120.104 119.070 0.099 0.000 2.757 26 H HA -0.089 4.588 4.556 0.119 -0.049 0.370 26 H C -0.576 174.812 175.328 0.100 0.000 1.172 26 H CA 0.244 56.376 56.048 0.140 0.000 1.426 26 H CB 0.644 30.579 29.762 0.289 0.000 1.438 26 H HN 0.195 7.732 8.280 -1.239 0.000 0.612 27 K N -0.197 120.327 120.400 0.207 0.000 3.224 27 K HA 0.365 4.731 4.320 0.077 0.000 0.302 27 K C 0.487 177.138 176.600 0.085 0.000 0.977 27 K CA -1.074 55.267 56.287 0.090 0.000 1.343 27 K CB 1.906 34.422 32.500 0.027 0.000 3.431 27 K HN 0.528 8.815 8.250 0.241 0.108 1.096 28 V N -1.006 118.905 119.914 -0.004 0.000 2.591 28 V HA -0.163 3.964 4.120 0.011 0.000 0.249 28 V C 0.056 176.199 176.094 0.081 0.000 1.053 28 V CA 2.052 64.350 62.300 -0.004 0.000 1.068 28 V CB 0.653 32.435 31.823 -0.067 0.000 0.689 28 V HN -0.362 7.792 8.190 -0.060 0.000 0.462 29 G N -3.313 105.427 108.800 -0.100 0.000 2.441 29 G HA2 0.541 4.449 3.960 -0.087 0.000 0.334 29 G HA3 0.541 3.897 3.960 -1.083 -0.045 0.334 29 G C -3.251 171.597 174.900 -0.087 0.000 1.161 29 G CA -2.362 42.565 45.100 -0.289 0.000 0.935 29 G HN -0.517 7.632 8.290 -0.189 0.028 0.488 30 P HA -0.068 4.121 4.420 -0.385 0.000 0.272 30 P C -0.945 176.446 177.300 0.152 0.000 1.230 30 P CA -1.545 61.297 63.100 -0.430 0.000 0.788 30 P CB 1.265 32.532 31.700 -0.722 0.000 0.949 31 N N 0.531 119.384 118.700 0.255 0.000 2.483 31 N HA -0.178 4.801 4.740 0.225 -0.103 0.264 31 N C 0.538 176.131 175.510 0.139 0.000 1.197 31 N CA 0.657 53.847 53.050 0.234 0.000 0.927 31 N CB 0.999 39.637 38.487 0.251 0.000 1.065 31 N HN -0.191 8.447 8.380 0.431 0.000 0.461 32 L N 1.229 122.504 121.223 0.086 0.000 2.611 32 L HA 0.076 4.361 4.340 -0.092 0.000 0.229 32 L C -0.944 175.899 176.870 -0.045 0.000 1.137 32 L CA -1.145 53.666 54.840 -0.047 0.000 0.901 32 L CB 0.154 42.132 42.059 -0.135 0.000 1.098 32 L HN 0.256 8.563 8.230 0.128 0.000 0.456 33 H N 0.046 119.103 119.070 -0.022 0.000 2.803 33 H HA -0.188 4.339 4.556 -0.048 0.000 0.330 33 H C 0.773 176.095 175.328 -0.009 0.000 1.057 33 H CA 1.956 57.991 56.048 -0.022 0.000 1.458 33 H CB 0.389 30.151 29.762 0.001 0.000 1.470 33 H HN -0.630 7.852 8.280 0.188 -0.090 0.560 34 G N 7.003 115.728 108.800 -0.126 0.000 2.295 34 G HA2 -0.436 3.589 3.960 -0.076 0.000 0.287 34 G HA3 -0.436 3.594 3.960 0.116 0.000 0.287 34 G C -0.833 174.060 174.900 -0.011 0.000 1.055 34 G CA 0.846 45.938 45.100 -0.012 0.000 0.922 34 G HN 0.222 8.187 8.290 -0.541 0.000 0.503 35 I N -1.443 119.057 120.570 -0.118 0.000 2.090 35 I HA -0.286 3.827 4.170 -0.095 0.000 0.236 35 I C 0.060 176.097 176.117 -0.135 0.000 1.064 35 I CA 1.457 62.632 61.300 -0.208 0.000 1.324 35 I CB 0.992 38.693 38.000 -0.498 0.000 1.044 35 I HN -0.866 7.230 8.210 -0.175 0.009 0.399 36 F N -1.682 118.260 119.950 -0.014 0.000 2.590 36 F HA -0.254 4.539 4.527 0.087 -0.214 0.389 36 F C 1.035 176.837 175.800 0.002 0.000 1.049 36 F CA 2.029 60.037 58.000 0.014 0.000 1.199 36 F CB -1.286 37.688 39.000 -0.045 0.000 1.058 36 F HN -0.206 7.947 8.300 -0.246 0.000 0.556 37 G N 4.844 113.758 108.800 0.190 0.000 2.232 37 G HA2 -0.420 3.564 3.960 0.039 0.000 0.226 37 G HA3 -0.420 3.585 3.960 0.075 0.000 0.226 37 G C -1.392 173.507 174.900 -0.001 0.000 0.996 37 G CA -0.342 44.799 45.100 0.069 0.000 0.626 37 G HN 0.549 8.978 8.290 0.231 0.000 0.509 38 R N -0.289 120.220 120.500 0.015 0.000 2.596 38 R HA 0.259 4.601 4.340 0.003 0.000 0.267 38 R C -1.483 174.739 176.300 -0.130 0.000 1.026 38 R CA -1.776 54.322 56.100 -0.004 0.000 1.087 38 R CB 2.491 32.826 30.300 0.057 0.000 1.132 38 R HN -0.307 7.918 8.270 0.065 0.084 0.531 39 H N 0.424 119.442 119.070 -0.086 0.000 2.511 39 H HA 0.505 5.089 4.556 -0.319 -0.219 0.346 39 H C 0.641 175.838 175.328 -0.218 0.000 1.128 39 H CA 0.294 56.216 56.048 -0.209 0.000 1.342 39 H CB 1.889 31.554 29.762 -0.162 0.000 1.470 39 H HN 0.350 8.683 8.280 0.089 0.000 0.546 40 S N 2.477 118.015 115.700 -0.269 0.000 2.515 40 S HA -0.187 4.396 4.470 0.188 0.000 0.285 40 S C 0.361 174.838 174.600 -0.205 0.000 1.265 40 S CA 1.671 59.784 58.200 -0.145 0.000 1.079 40 S CB -0.123 62.909 63.200 -0.280 0.000 0.877 40 S HN 0.216 8.266 8.310 -0.433 0.000 0.493 41 G N 5.608 114.159 108.800 -0.415 0.000 2.154 41 G HA2 -0.223 2.594 3.960 -1.904 0.000 0.186 41 G HA3 -0.223 3.433 3.960 -0.506 0.000 0.186 41 G C 0.079 174.688 174.900 -0.484 0.000 1.000 41 G CA 0.573 45.178 45.100 -0.824 0.000 0.664 41 G HN 0.431 8.515 8.290 -0.344 0.000 0.513 42 Q N -2.165 117.505 119.800 -0.217 0.000 2.376 42 Q HA 0.017 4.370 4.340 0.021 0.000 0.206 42 Q C 0.233 176.304 176.000 0.119 0.000 0.921 42 Q CA -0.235 55.565 55.803 -0.004 0.000 0.911 42 Q CB 0.589 29.343 28.738 0.027 0.000 1.032 42 Q HN -0.407 7.745 8.270 -0.197 0.000 0.510 43 A N 0.762 123.693 122.820 0.185 0.000 2.613 43 A HA -0.212 4.207 4.320 0.165 0.000 0.230 43 A C -0.595 177.121 177.584 0.220 0.000 1.051 43 A CA 0.632 52.800 52.037 0.219 0.000 0.754 43 A CB 0.369 19.491 19.000 0.204 0.000 0.979 43 A HN -0.465 7.755 8.150 0.116 0.000 0.510 44 E N 2.700 122.999 120.200 0.164 0.000 2.277 44 E HA -0.060 4.375 4.350 0.142 0.000 0.274 44 E C 0.147 176.809 176.600 0.104 0.000 1.022 44 E CA -0.614 55.871 56.400 0.143 0.000 0.853 44 E CB 0.497 30.280 29.700 0.138 0.000 1.086 44 E HN 0.114 8.581 8.360 0.179 0.000 0.397 45 G N 2.789 111.643 108.800 0.090 0.000 2.366 45 G HA2 -0.363 3.629 3.960 0.053 0.000 0.299 45 G HA3 -0.363 3.703 3.960 0.176 0.000 0.299 45 G C -1.251 173.590 174.900 -0.099 0.000 1.020 45 G CA 0.692 45.837 45.100 0.075 0.000 1.026 45 G HN 0.463 8.812 8.290 0.099 0.000 0.512 46 Y N -0.677 119.410 120.300 -0.356 0.000 2.421 46 Y HA 0.246 4.522 4.550 -0.457 0.000 0.339 46 Y C -2.007 173.670 175.900 -0.372 0.000 0.996 46 Y CA -1.471 56.306 58.100 -0.539 0.000 1.046 46 Y CB 2.356 40.313 38.460 -0.838 0.000 1.226 46 Y HN -0.653 7.600 8.280 -0.017 0.018 0.445 47 S N 7.785 122.925 115.700 -0.933 0.000 2.422 47 S HA 0.183 4.550 4.470 -0.171 0.000 0.298 47 S C -1.437 172.863 174.600 -0.500 0.000 1.118 47 S CA -0.147 57.765 58.200 -0.481 0.000 1.083 47 S CB 0.433 63.430 63.200 -0.338 0.000 0.971 47 S HN 0.360 7.886 8.310 -1.306 0.000 0.478 48 Y N 5.427 125.771 120.300 0.073 0.000 2.361 48 Y HA 0.111 4.854 4.550 0.322 0.000 0.332 48 Y C 0.102 176.061 175.900 0.098 0.000 1.101 48 Y CA -0.408 57.812 58.100 0.201 0.000 1.137 48 Y CB 2.374 40.971 38.460 0.228 0.000 1.207 48 Y HN 0.161 8.588 8.280 0.245 0.000 0.463 49 T N -0.561 114.165 114.554 0.287 0.000 2.937 49 T HA -0.160 4.261 4.350 0.119 0.000 0.316 49 T C 0.871 175.668 174.700 0.163 0.000 1.079 49 T CA 0.064 62.269 62.100 0.174 0.000 1.131 49 T CB 1.016 69.984 68.868 0.166 0.000 1.000 49 T HN -0.106 8.343 8.240 0.349 0.000 0.549 50 D N 4.116 124.579 120.400 0.105 0.000 2.228 50 D HA -0.425 4.262 4.640 0.078 0.000 0.203 50 D C 1.401 177.740 176.300 0.066 0.000 0.988 50 D CA 4.428 58.472 54.000 0.075 0.000 0.864 50 D CB -0.128 40.701 40.800 0.047 0.000 0.928 50 D HN 0.547 8.969 8.370 0.086 0.000 0.469 51 A N -2.542 120.327 122.820 0.082 0.000 1.933 51 A HA -0.226 4.121 4.320 0.044 0.000 0.218 51 A C 0.941 178.571 177.584 0.076 0.000 1.175 51 A CA 2.503 54.584 52.037 0.073 0.000 0.628 51 A CB -0.508 18.548 19.000 0.093 0.000 0.814 51 A HN 0.127 8.289 8.150 0.095 0.046 0.444 52 N N -2.419 116.352 118.700 0.118 0.000 2.354 52 N HA -0.148 4.646 4.740 0.091 0.000 0.179 52 N C 1.659 177.154 175.510 -0.026 0.000 1.021 52 N CA 2.448 55.553 53.050 0.091 0.000 0.887 52 N CB 0.699 39.299 38.487 0.187 0.000 0.974 52 N HN -0.402 7.948 8.380 0.157 0.124 0.437 53 I N 0.088 120.652 120.570 -0.011 0.000 2.277 53 I HA -0.277 3.964 4.170 -0.123 -0.146 0.243 53 I C 2.127 178.208 176.117 -0.061 0.000 1.094 53 I CA 3.239 64.504 61.300 -0.058 0.000 1.393 53 I CB 0.594 38.589 38.000 -0.008 0.000 1.078 53 I HN -0.740 7.384 8.210 0.052 0.117 0.417 54 K N -1.180 119.200 120.400 -0.033 0.000 2.574 54 K HA -0.217 4.069 4.320 -0.058 0.000 0.193 54 K C 0.568 177.129 176.600 -0.065 0.000 1.035 54 K CA 2.281 58.541 56.287 -0.045 0.000 0.982 54 K CB -0.542 31.943 32.500 -0.024 0.000 0.795 54 K HN 0.176 8.309 8.250 -0.006 0.114 0.491 55 K N -2.151 118.202 120.400 -0.077 0.000 2.323 55 K HA -0.080 4.177 4.320 -0.105 0.000 0.197 55 K C -0.269 176.248 176.600 -0.139 0.000 1.043 55 K CA -0.520 55.701 56.287 -0.110 0.000 0.997 55 K CB 0.603 33.037 32.500 -0.110 0.000 0.807 55 K HN -0.616 7.508 8.250 -0.070 0.084 0.497 56 N N 0.416 119.035 118.700 -0.134 0.000 2.726 56 N HA -0.376 4.301 4.740 -0.105 0.000 0.307 56 N C -0.810 174.664 175.510 -0.061 0.000 1.207 56 N CA 1.467 54.452 53.050 -0.109 0.000 0.728 56 N CB -0.705 37.677 38.487 -0.175 0.000 1.017 56 N HN -0.579 7.688 8.380 -0.122 0.040 0.559 57 V N -2.388 117.397 119.914 -0.216 0.000 2.823 57 V HA 0.345 4.361 4.120 -0.173 0.000 0.312 57 V C -2.087 173.614 176.094 -0.654 0.000 1.072 57 V CA -2.655 59.417 62.300 -0.380 0.000 0.937 57 V CB 3.512 35.006 31.823 -0.548 0.000 1.013 57 V HN -0.181 7.795 8.190 -0.356 0.000 0.430 58 L N 1.650 122.508 121.223 -0.609 0.000 2.350 58 L HA 0.226 4.155 4.340 -0.931 -0.148 0.275 58 L C -0.153 176.443 176.870 -0.457 0.000 1.099 58 L CA 0.017 54.436 54.840 -0.702 0.000 0.808 58 L CB 1.951 43.694 42.059 -0.526 0.000 1.149 58 L HN 0.198 8.193 8.230 -0.392 0.000 0.442 59 W N 6.028 127.221 121.300 -0.178 0.000 2.416 59 W HA 0.047 4.832 4.660 -0.087 -0.177 0.318 59 W C -1.151 175.426 176.519 0.097 0.000 1.150 59 W CA -1.398 55.877 57.345 -0.117 0.000 1.392 59 W CB 0.290 29.569 29.460 -0.302 0.000 1.311 59 W HN 1.070 9.019 8.180 -0.213 0.103 0.436 60 D N 3.005 123.661 120.400 0.426 0.000 2.481 60 D HA 0.274 5.186 4.640 0.454 0.000 0.244 60 D C 0.064 176.615 176.300 0.417 0.000 1.057 60 D CA -1.883 52.335 54.000 0.364 0.000 0.848 60 D CB 2.079 42.968 40.800 0.148 0.000 1.388 60 D HN 0.482 9.490 8.370 0.386 -0.407 0.475 61 E N 1.879 122.238 120.200 0.266 0.000 2.324 61 E HA -0.511 4.036 4.350 0.329 0.000 0.205 61 E C 0.705 177.401 176.600 0.161 0.000 1.031 61 E CA 3.472 59.966 56.400 0.157 0.000 0.836 61 E CB -0.554 29.075 29.700 -0.117 0.000 0.742 61 E HN 0.727 9.124 8.360 0.061 0.000 0.491 62 N N 0.005 118.792 118.700 0.146 0.000 2.258 62 N HA -0.109 4.686 4.740 0.092 0.000 0.183 62 N C 1.704 177.300 175.510 0.143 0.000 1.029 62 N CA 2.539 55.658 53.050 0.115 0.000 0.857 62 N CB 0.188 38.725 38.487 0.083 0.000 1.008 62 N HN -0.502 7.891 8.380 0.149 0.077 0.433 63 N N 0.774 119.590 118.700 0.193 0.000 2.309 63 N HA -0.157 4.886 4.740 0.149 -0.213 0.182 63 N C 2.004 177.655 175.510 0.236 0.000 1.018 63 N CA 1.918 55.093 53.050 0.208 0.000 0.876 63 N CB -0.475 38.150 38.487 0.229 0.000 0.972 63 N HN -0.296 8.486 8.380 0.200 -0.283 0.434 64 M N 0.413 120.218 119.600 0.342 0.000 2.159 64 M HA -0.254 4.223 4.480 -0.003 0.000 0.263 64 M C 1.748 178.085 176.300 0.063 0.000 1.063 64 M CA 3.071 58.464 55.300 0.155 0.000 1.110 64 M CB -0.149 32.542 32.600 0.152 0.000 1.374 64 M HN 0.034 8.514 8.290 0.367 0.030 0.411 65 S N -2.427 113.323 115.700 0.084 0.000 2.428 65 S HA -0.287 4.211 4.470 0.047 0.000 0.230 65 S C 2.019 176.629 174.600 0.016 0.000 1.014 65 S CA 3.228 61.458 58.200 0.051 0.000 0.957 65 S CB -0.728 62.510 63.200 0.062 0.000 0.784 65 S HN -0.293 7.994 8.310 0.123 0.097 0.499 66 E N 1.304 121.494 120.200 -0.017 0.000 2.152 66 E HA -0.262 4.105 4.350 0.030 0.000 0.192 66 E C 2.221 178.752 176.600 -0.116 0.000 0.983 66 E CA 2.909 59.286 56.400 -0.037 0.000 0.818 66 E CB -0.172 29.519 29.700 -0.016 0.000 0.758 66 E HN -0.611 7.624 8.360 -0.007 0.120 0.467 67 Y N 1.106 121.133 120.300 -0.454 0.000 2.070 67 Y HA -0.336 4.006 4.550 -0.347 0.000 0.279 67 Y C 1.840 177.688 175.900 -0.087 0.000 1.134 67 Y CA 2.846 60.716 58.100 -0.383 0.000 1.113 67 Y CB 0.071 38.288 38.460 -0.406 0.000 0.981 67 Y HN -0.638 7.493 8.280 -0.212 0.022 0.487 68 L N -3.366 117.742 121.223 -0.192 0.000 2.189 68 L HA -0.458 3.760 4.340 -0.204 0.000 0.214 68 L C 2.128 178.986 176.870 -0.020 0.000 1.097 68 L CA 3.086 57.851 54.840 -0.125 0.000 0.764 68 L CB -0.728 41.322 42.059 -0.015 0.000 0.900 68 L HN -0.139 8.069 8.230 -0.035 0.000 0.436 69 T N -0.911 113.628 114.554 -0.025 0.000 2.821 69 T HA -0.236 4.330 4.350 0.012 -0.209 0.267 69 T C 0.022 174.709 174.700 -0.022 0.000 1.046 69 T CA 4.130 66.229 62.100 -0.001 0.000 1.139 69 T CB 0.283 69.161 68.868 0.017 0.000 0.871 69 T HN -0.444 7.736 8.240 -0.035 0.039 0.454 70 N N -1.308 117.369 118.700 -0.038 0.000 3.153 70 N HA 0.410 5.121 4.740 -0.048 0.000 0.208 70 N C -2.448 173.048 175.510 -0.023 0.000 1.462 70 N CA -1.225 51.811 53.050 -0.023 0.000 0.754 70 N CB 1.073 39.577 38.487 0.030 0.000 1.558 70 N HN -0.466 7.744 8.380 -0.065 0.130 0.605 71 P HA -0.228 3.997 4.420 -0.395 -0.042 0.218 71 P C 0.817 178.193 177.300 0.126 0.000 1.146 71 P CA 2.194 65.159 63.100 -0.226 0.000 0.813 71 P CB 0.412 31.886 31.700 -0.377 0.000 0.778 72 K N -3.998 116.468 120.400 0.110 0.000 2.356 72 K HA -0.040 4.386 4.320 0.178 0.000 0.195 72 K C 1.995 178.680 176.600 0.141 0.000 1.037 72 K CA 1.276 57.644 56.287 0.135 0.000 1.014 72 K CB -0.163 32.389 32.500 0.087 0.000 0.815 72 K HN -0.470 7.778 8.250 0.057 0.037 0.507 73 K N -0.030 120.460 120.400 0.149 0.000 2.076 73 K HA -0.236 4.146 4.320 0.104 0.000 0.204 73 K C 2.011 178.731 176.600 0.200 0.000 1.051 73 K CA 2.634 59.008 56.287 0.144 0.000 0.949 73 K CB 0.024 32.602 32.500 0.131 0.000 0.726 73 K HN -0.526 7.894 8.250 0.136 -0.089 0.443 74 Y N -1.952 118.448 120.300 0.167 0.000 2.089 74 Y HA -0.313 4.353 4.550 0.192 0.000 0.282 74 Y C 0.426 176.468 175.900 0.237 0.000 1.139 74 Y CA 3.319 61.569 58.100 0.249 0.000 1.123 74 Y CB 1.520 40.250 38.460 0.450 0.000 0.980 74 Y HN -0.627 7.885 8.280 0.387 0.000 0.493 75 I N -4.123 116.663 120.570 0.361 0.000 2.697 75 I HA 0.335 4.550 4.170 0.075 0.000 0.279 75 I C -2.606 173.627 176.117 0.193 0.000 1.171 75 I CA -2.607 58.831 61.300 0.230 0.000 1.135 75 I CB 0.116 38.327 38.000 0.353 0.000 1.445 75 I HN -0.499 8.024 8.210 0.520 0.000 0.541 76 P HA -0.131 4.477 4.420 0.112 -0.121 0.266 76 P C 0.946 178.305 177.300 0.099 0.000 1.193 76 P CA 1.241 64.400 63.100 0.098 0.000 0.770 76 P CB 0.015 31.752 31.700 0.060 0.000 0.836 77 G N 1.299 110.157 108.800 0.096 0.000 2.234 77 G HA2 -0.401 3.606 3.960 0.078 0.000 0.260 77 G HA3 -0.401 3.608 3.960 0.082 0.000 0.260 77 G C 0.024 174.999 174.900 0.125 0.000 0.987 77 G CA -0.138 45.018 45.100 0.092 0.000 0.625 77 G HN 0.371 8.716 8.290 0.091 0.000 0.532 78 T N 0.988 115.642 114.554 0.166 0.000 2.908 78 T HA -0.186 4.297 4.350 0.223 0.000 0.325 78 T C 0.574 175.382 174.700 0.180 0.000 1.092 78 T CA 0.838 63.067 62.100 0.216 0.000 1.125 78 T CB 0.838 69.890 68.868 0.307 0.000 1.016 78 T HN -0.079 8.053 8.240 0.171 0.211 0.550 79 K N 2.860 123.372 120.400 0.187 0.000 2.399 79 K HA 0.123 4.513 4.320 0.116 0.000 0.204 79 K C -0.050 176.637 176.600 0.145 0.000 1.023 79 K CA -0.807 55.564 56.287 0.140 0.000 1.127 79 K CB -0.117 32.451 32.500 0.114 0.000 0.856 79 K HN 0.258 8.642 8.250 0.224 0.000 0.514 80 M N 0.936 120.650 119.600 0.191 0.000 2.184 80 M HA 0.083 4.646 4.480 0.138 0.000 0.351 80 M C -1.237 175.154 176.300 0.152 0.000 1.395 80 M CA 0.563 55.970 55.300 0.178 0.000 1.117 80 M CB 0.209 32.953 32.600 0.241 0.000 1.708 80 M HN -0.841 7.525 8.290 0.232 0.063 0.468 81 A N 7.199 130.095 122.820 0.127 0.000 2.923 81 A HA 0.128 4.508 4.320 0.100 0.000 0.306 81 A C -1.905 175.793 177.584 0.191 0.000 1.542 81 A CA -0.395 51.711 52.037 0.116 0.000 1.225 81 A CB -1.057 17.986 19.000 0.072 0.000 1.147 81 A HN 0.441 8.654 8.150 0.104 0.000 0.542 82 F N 2.783 122.720 119.950 -0.022 0.000 2.569 82 F HA 0.186 4.688 4.527 -0.040 0.000 0.312 82 F C -0.284 175.485 175.800 -0.052 0.000 1.109 82 F CA -0.633 57.340 58.000 -0.045 0.000 0.919 82 F CB 3.448 42.410 39.000 -0.064 0.000 1.211 82 F HN -0.713 7.700 8.300 0.188 0.000 0.446 83 G N 1.835 110.174 108.800 -0.768 0.000 2.453 83 G HA2 -0.134 3.663 3.960 -0.271 0.000 0.215 83 G HA3 -0.134 3.546 3.960 -0.466 0.000 0.215 83 G C -1.045 173.553 174.900 -0.504 0.000 1.147 83 G CA 0.059 44.858 45.100 -0.503 0.000 0.802 83 G HN 0.385 7.993 8.290 -1.137 0.000 0.535 84 G N -2.369 105.900 108.800 -0.884 0.000 2.484 84 G HA2 -0.180 3.962 3.960 0.081 0.000 0.685 84 G HA3 -0.180 3.844 3.960 -0.156 -0.158 0.685 84 G C -2.107 172.689 174.900 -0.174 0.000 1.294 84 G CA -0.655 44.280 45.100 -0.274 0.000 0.879 84 G HN -0.778 6.275 8.290 -2.062 0.000 0.646 85 L N 0.724 121.992 121.223 0.076 0.000 2.264 85 L HA 0.220 4.572 4.340 0.020 0.000 0.287 85 L C 0.792 177.675 176.870 0.021 0.000 1.039 85 L CA -1.041 53.840 54.840 0.068 0.000 0.829 85 L CB 0.173 42.318 42.059 0.143 0.000 1.211 85 L HN 0.800 8.987 8.230 0.140 0.128 0.427 86 K N 2.984 123.378 120.400 -0.009 0.000 2.525 86 K HA -0.152 4.165 4.320 -0.006 0.000 0.192 86 K C -0.349 176.254 176.600 0.005 0.000 1.029 86 K CA 0.545 56.827 56.287 -0.009 0.000 1.029 86 K CB -0.075 32.409 32.500 -0.025 0.000 0.814 86 K HN 0.248 8.480 8.250 -0.029 0.000 0.503 87 K N -0.278 120.131 120.400 0.015 0.000 2.450 87 K HA 0.211 4.540 4.320 0.014 0.000 0.257 87 K C -0.391 176.225 176.600 0.026 0.000 0.953 87 K CA -1.425 54.873 56.287 0.018 0.000 0.844 87 K CB 1.424 33.932 32.500 0.014 0.000 1.103 87 K HN -0.418 7.767 8.250 0.022 0.078 0.429 88 E N 6.522 126.736 120.200 0.023 0.000 2.086 88 E HA -0.546 3.821 4.350 0.029 0.000 0.200 88 E C 1.520 178.135 176.600 0.025 0.000 1.012 88 E CA 4.542 60.957 56.400 0.024 0.000 0.812 88 E CB 0.053 29.765 29.700 0.020 0.000 0.743 88 E HN 0.729 9.100 8.360 0.019 0.000 0.453 89 K N -1.419 118.993 120.400 0.021 0.000 2.001 89 K HA -0.271 4.060 4.320 0.019 0.000 0.214 89 K C 1.680 178.298 176.600 0.029 0.000 1.050 89 K CA 4.086 60.386 56.287 0.021 0.000 0.934 89 K CB -0.640 31.869 32.500 0.016 0.000 0.718 89 K HN -0.004 8.257 8.250 0.018 0.000 0.443 90 D N -1.283 119.136 120.400 0.032 0.000 2.160 90 D HA -0.437 4.227 4.640 0.040 0.000 0.189 90 D C 2.139 178.473 176.300 0.056 0.000 1.003 90 D CA 4.564 58.590 54.000 0.043 0.000 0.846 90 D CB -0.478 40.351 40.800 0.048 0.000 0.949 90 D HN 0.111 8.497 8.370 0.027 0.000 0.446 91 R N -1.676 118.856 120.500 0.053 0.000 2.091 91 R HA -0.417 3.965 4.340 0.071 0.000 0.238 91 R C 2.553 178.887 176.300 0.056 0.000 1.136 91 R CA 3.413 59.548 56.100 0.059 0.000 0.959 91 R CB -0.341 29.989 30.300 0.050 0.000 0.856 91 R HN 0.364 8.545 8.270 0.046 0.117 0.437 92 N N 0.266 118.991 118.700 0.042 0.000 2.051 92 N HA -0.257 4.500 4.740 0.029 0.000 0.192 92 N C 1.865 177.400 175.510 0.041 0.000 1.049 92 N CA 3.274 56.343 53.050 0.032 0.000 0.845 92 N CB -0.572 37.927 38.487 0.020 0.000 1.031 92 N HN 0.349 8.533 8.380 0.037 0.218 0.425 93 D N 1.184 121.610 120.400 0.043 0.000 2.149 93 D HA -0.314 4.500 4.640 0.046 -0.146 0.194 93 D C 2.905 179.257 176.300 0.086 0.000 1.001 93 D CA 3.520 57.550 54.000 0.050 0.000 0.849 93 D CB -0.080 40.741 40.800 0.035 0.000 0.939 93 D HN 0.587 8.854 8.370 0.036 0.125 0.449 94 L N -0.014 121.267 121.223 0.097 0.000 2.007 94 L HA -0.216 4.234 4.340 0.183 0.000 0.205 94 L C 1.567 178.544 176.870 0.178 0.000 1.073 94 L CA 3.205 58.139 54.840 0.157 0.000 0.744 94 L CB 0.133 42.282 42.059 0.151 0.000 0.898 94 L HN 0.304 8.461 8.230 0.079 0.121 0.435 95 I N -0.914 119.731 120.570 0.125 0.000 2.087 95 I HA -0.602 3.681 4.170 0.188 0.000 0.240 95 I C 2.080 178.223 176.117 0.042 0.000 1.054 95 I CA 3.565 64.936 61.300 0.119 0.000 1.311 95 I CB -1.786 36.268 38.000 0.089 0.000 1.024 95 I HN 0.309 8.581 8.210 0.104 0.000 0.402 96 T N 0.980 115.544 114.554 0.015 0.000 2.680 96 T HA -0.441 3.857 4.350 -0.087 0.000 0.268 96 T C 1.879 176.571 174.700 -0.013 0.000 1.033 96 T CA 4.689 66.775 62.100 -0.023 0.000 1.152 96 T CB -0.693 68.179 68.868 0.007 0.000 0.859 96 T HN 0.299 8.556 8.240 0.030 0.000 0.452 97 Y N 2.304 122.567 120.300 -0.062 0.000 2.145 97 Y HA -0.324 4.175 4.550 -0.085 0.000 0.286 97 Y C 1.272 177.088 175.900 -0.141 0.000 1.145 97 Y CA 3.273 61.318 58.100 -0.092 0.000 1.148 97 Y CB -0.427 37.985 38.460 -0.080 0.000 0.981 97 Y HN -0.845 7.432 8.280 0.188 0.116 0.507 98 L N -0.826 120.263 121.223 -0.223 0.000 2.017 98 L HA -0.487 3.468 4.340 -0.642 0.000 0.208 98 L C 2.378 179.146 176.870 -0.169 0.000 1.073 98 L CA 3.274 57.941 54.840 -0.288 0.000 0.745 98 L CB -0.312 41.776 42.059 0.048 0.000 0.894 98 L HN 0.378 8.556 8.230 0.059 0.087 0.432 99 K N -0.769 119.565 120.400 -0.110 0.000 2.030 99 K HA -0.461 3.616 4.320 -0.406 0.000 0.222 99 K C 1.982 178.450 176.600 -0.220 0.000 1.056 99 K CA 2.824 58.948 56.287 -0.271 0.000 0.957 99 K CB -0.631 31.669 32.500 -0.333 0.000 0.727 99 K HN 0.599 8.679 8.250 -0.076 0.124 0.452 100 K N -4.396 115.853 120.400 -0.251 0.000 2.097 100 K HA -0.203 4.147 4.320 -0.191 -0.144 0.206 100 K C 2.857 179.263 176.600 -0.323 0.000 1.049 100 K CA 2.320 58.457 56.287 -0.251 0.000 0.933 100 K CB 0.053 32.423 32.500 -0.216 0.000 0.717 100 K HN -0.706 7.399 8.250 -0.242 0.000 0.442 101 A N -1.995 120.512 122.820 -0.522 0.000 2.021 101 A HA -0.097 3.991 4.320 -0.386 0.000 0.216 101 A C 0.367 177.707 177.584 -0.408 0.000 1.163 101 A CA 2.078 53.787 52.037 -0.546 0.000 0.676 101 A CB 0.192 18.599 19.000 -0.989 0.000 0.818 101 A HN 0.126 7.692 8.150 -0.632 0.205 0.453 102 C N -2.578 116.476 119.300 -0.410 0.000 2.589 102 C HA 0.090 4.120 4.460 -0.715 0.000 0.307 102 C C -1.031 173.608 174.990 -0.586 0.000 1.328 102 C CA -0.700 58.006 59.018 -0.521 0.000 1.742 102 C CB -0.904 26.643 27.740 -0.321 0.000 2.037 102 C HN -0.103 7.910 8.230 -0.362 0.000 0.592 103 E N 0.000 119.962 120.200 -0.397 0.000 2.725 103 E HA 0.000 4.265 4.350 -0.142 0.000 0.291 103 E CA 0.000 56.278 56.400 -0.203 0.000 0.976 103 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 103 E HN 0.000 8.070 8.360 -0.336 0.088 0.440