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 2kiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVRPPFTYA SLIRQAILES PEKQLTLNEI YNWFTRMFPY FRRNAATWKN DATA SEQUENCE AVRHNLSLHK YFVRVENVKG AVWTVDEVEF QKRRPQK 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 E N 0.040 120.236 120.200 -0.007 0.000 2.458 2 E HA -0.093 4.252 4.350 -0.007 0.000 0.264 2 E C -0.827 175.752 176.600 -0.036 0.000 1.097 2 E CA 0.016 56.406 56.400 -0.017 0.000 0.973 2 E CB 0.878 30.565 29.700 -0.023 0.000 0.963 2 E HN -0.245 8.110 8.360 -0.007 0.000 0.451 3 V N 0.993 120.867 119.914 -0.068 0.000 2.997 3 V HA 0.016 4.087 4.120 -0.081 0.000 0.311 3 V C 0.218 176.204 176.094 -0.181 0.000 1.066 3 V CA -0.527 61.695 62.300 -0.130 0.000 1.039 3 V CB 1.001 32.693 31.823 -0.219 0.000 1.081 3 V HN 0.040 8.191 8.190 -0.064 0.000 0.467 4 R N 2.776 123.151 120.500 -0.210 0.000 2.756 4 R HA 0.019 4.277 4.340 -0.135 0.000 0.264 4 R C -1.694 174.481 176.300 -0.208 0.000 1.026 4 R CA -0.639 55.343 56.100 -0.197 0.000 1.121 4 R CB -0.343 29.806 30.300 -0.253 0.000 0.999 4 R HN 0.111 8.258 8.270 -0.205 0.000 0.449 5 P HA 0.308 4.690 4.420 -0.064 0.000 0.277 5 P C -2.349 174.984 177.300 0.056 0.000 1.240 5 P CA -1.667 61.419 63.100 -0.022 0.000 0.798 5 P CB -0.182 31.557 31.700 0.065 0.000 0.979 6 P HA 0.148 4.735 4.420 0.278 0.000 0.278 6 P C -1.534 175.962 177.300 0.327 0.000 1.238 6 P CA -0.278 62.942 63.100 0.199 0.000 0.794 6 P CB 0.727 32.477 31.700 0.084 0.000 0.955 7 F N -1.578 118.502 119.950 0.217 0.000 3.523 7 F HA 0.169 4.763 4.527 0.111 0.000 0.328 7 F C -1.295 174.667 175.800 0.270 0.000 1.181 7 F CA -1.069 57.033 58.000 0.170 0.000 0.901 7 F CB 2.194 41.261 39.000 0.111 0.000 1.586 7 F HN -0.436 8.221 8.300 0.595 0.000 0.520 8 T N 1.260 116.120 114.554 0.511 0.000 2.754 8 T HA -0.004 4.523 4.350 0.295 0.000 0.282 8 T C 0.660 175.669 174.700 0.515 0.000 0.923 8 T CA 0.716 63.054 62.100 0.395 0.000 1.164 8 T CB 0.135 69.197 68.868 0.323 0.000 0.873 8 T HN 0.072 8.792 8.240 0.800 0.000 0.537 9 Y N 7.421 127.881 120.300 0.266 0.000 2.497 9 Y HA -0.311 4.415 4.550 0.294 0.000 0.292 9 Y C 1.347 177.440 175.900 0.322 0.000 1.137 9 Y CA 0.824 59.110 58.100 0.311 0.000 1.285 9 Y CB -1.407 37.270 38.460 0.361 0.000 0.991 9 Y HN 0.518 9.158 8.280 0.599 0.000 0.556 10 A N -0.791 122.293 122.820 0.441 0.000 2.032 10 A HA -0.261 4.330 4.320 0.452 0.000 0.221 10 A C 1.955 179.727 177.584 0.313 0.000 1.165 10 A CA 2.764 55.019 52.037 0.362 0.000 0.645 10 A CB -0.870 18.233 19.000 0.172 0.000 0.807 10 A HN 0.297 8.643 8.150 0.415 0.053 0.453 11 S N -1.406 114.447 115.700 0.255 0.000 2.439 11 S HA -0.135 4.372 4.470 0.062 0.000 0.224 11 S C 1.801 176.467 174.600 0.110 0.000 1.029 11 S CA 3.242 61.522 58.200 0.133 0.000 0.946 11 S CB 0.048 63.317 63.200 0.114 0.000 0.797 11 S HN -0.400 8.043 8.310 0.287 0.039 0.504 12 L N 2.090 123.402 121.223 0.149 0.000 2.131 12 L HA -0.196 4.221 4.340 0.130 0.000 0.206 12 L C 1.621 178.646 176.870 0.258 0.000 1.087 12 L CA 2.972 57.900 54.840 0.147 0.000 0.767 12 L CB -0.225 41.815 42.059 -0.032 0.000 0.917 12 L HN -0.930 7.307 8.230 0.184 0.104 0.441 13 I N -1.732 119.045 120.570 0.345 0.000 2.202 13 I HA -0.564 3.830 4.170 0.373 0.000 0.242 13 I C 1.535 177.840 176.117 0.315 0.000 1.091 13 I CA 4.356 65.890 61.300 0.391 0.000 1.368 13 I CB -0.443 37.887 38.000 0.550 0.000 1.058 13 I HN 0.790 9.106 8.210 0.362 0.112 0.410 14 R N -1.515 119.139 120.500 0.257 0.000 2.120 14 R HA -0.422 4.036 4.340 0.196 0.000 0.234 14 R C 1.802 178.096 176.300 -0.010 0.000 1.123 14 R CA 3.441 59.594 56.100 0.089 0.000 0.975 14 R CB -0.939 29.254 30.300 -0.178 0.000 0.866 14 R HN -0.613 7.817 8.270 0.265 0.000 0.446 15 Q N 0.589 120.368 119.800 -0.036 0.000 1.967 15 Q HA -0.338 3.922 4.340 -0.133 0.000 0.202 15 Q C 2.335 178.186 176.000 -0.247 0.000 0.985 15 Q CA 2.927 58.647 55.803 -0.139 0.000 0.839 15 Q CB -0.202 28.456 28.738 -0.133 0.000 0.906 15 Q HN -0.507 7.673 8.270 0.019 0.101 0.423 16 A N -1.470 121.155 122.820 -0.324 0.000 1.917 16 A HA -0.293 3.585 4.320 -0.736 0.000 0.219 16 A C 2.713 180.201 177.584 -0.159 0.000 1.182 16 A CA 2.975 54.764 52.037 -0.413 0.000 0.633 16 A CB -0.521 18.362 19.000 -0.195 0.000 0.819 16 A HN -0.526 7.493 8.150 -0.219 0.000 0.448 17 I N -0.576 119.983 120.570 -0.018 0.000 2.252 17 I HA -0.427 3.782 4.170 0.064 0.000 0.245 17 I C 2.135 178.249 176.117 -0.004 0.000 1.102 17 I CA 4.181 65.514 61.300 0.055 0.000 1.385 17 I CB 0.403 38.516 38.000 0.188 0.000 1.064 17 I HN -0.324 7.896 8.210 0.026 0.006 0.414 18 L N -2.673 118.523 121.223 -0.045 0.000 2.351 18 L HA -0.305 4.007 4.340 -0.047 0.000 0.220 18 L C 1.106 177.927 176.870 -0.082 0.000 1.127 18 L CA 2.092 56.890 54.840 -0.068 0.000 0.786 18 L CB -0.281 41.718 42.059 -0.100 0.000 0.914 18 L HN 0.602 8.595 8.230 -0.048 0.208 0.443 19 E N -1.112 119.019 120.200 -0.116 0.000 2.267 19 E HA -0.163 4.113 4.350 -0.123 0.000 0.197 19 E C -0.378 176.182 176.600 -0.068 0.000 0.998 19 E CA 1.465 57.792 56.400 -0.121 0.000 0.830 19 E CB 0.334 29.927 29.700 -0.178 0.000 0.751 19 E HN -0.455 7.637 8.360 -0.138 0.185 0.491 20 S N -0.763 114.911 115.700 -0.042 0.000 2.707 20 S HA 0.261 4.718 4.470 -0.022 0.000 0.276 20 S C -1.182 173.407 174.600 -0.018 0.000 1.179 20 S CA -2.491 55.697 58.200 -0.020 0.000 0.992 20 S CB 0.302 63.503 63.200 0.001 0.000 1.030 20 S HN -0.274 7.844 8.310 -0.039 0.169 0.554 21 P HA -0.031 4.380 4.420 -0.016 0.000 0.216 21 P C 0.293 177.590 177.300 -0.005 0.000 1.156 21 P CA 1.717 64.810 63.100 -0.011 0.000 0.855 21 P CB 0.311 32.006 31.700 -0.009 0.000 0.786 22 E N -1.133 119.069 120.200 0.003 0.000 2.476 22 E HA -0.065 4.290 4.350 0.008 0.000 0.191 22 E C -0.953 175.662 176.600 0.024 0.000 1.064 22 E CA -0.480 55.927 56.400 0.012 0.000 0.866 22 E CB -0.225 29.483 29.700 0.014 0.000 0.952 22 E HN -0.023 8.339 8.360 0.003 0.000 0.492 23 K N -3.620 116.792 120.400 0.020 0.000 3.125 23 K HA -0.348 4.147 4.320 0.022 -0.163 0.268 23 K C -2.391 174.261 176.600 0.087 0.000 1.078 23 K CA 0.900 57.210 56.287 0.038 0.000 0.775 23 K CB -1.518 31.000 32.500 0.030 0.000 1.253 23 K HN 0.104 8.152 8.250 0.008 0.207 0.486 24 Q N -4.229 115.616 119.800 0.074 0.000 2.321 24 Q HA 0.542 5.086 4.340 0.159 -0.108 0.270 24 Q C -1.253 174.800 176.000 0.087 0.000 1.032 24 Q CA -1.488 54.374 55.803 0.099 0.000 0.784 24 Q CB 2.871 31.642 28.738 0.054 0.000 1.264 24 Q HN -0.343 7.955 8.270 0.046 0.000 0.448 25 L N 2.557 123.863 121.223 0.139 0.000 2.506 25 L HA 0.372 4.757 4.340 0.075 0.000 0.257 25 L C -0.511 176.482 176.870 0.206 0.000 0.964 25 L CA -1.120 53.795 54.840 0.125 0.000 0.836 25 L CB 5.211 47.334 42.059 0.107 0.000 1.384 25 L HN 1.160 9.404 8.230 0.212 0.113 0.410 26 T N -0.724 113.926 114.554 0.161 0.000 2.828 26 T HA 0.152 4.639 4.350 0.228 0.000 0.290 26 T C 0.400 175.329 174.700 0.382 0.000 1.019 26 T CA -0.901 61.348 62.100 0.249 0.000 1.031 26 T CB 1.868 70.807 68.868 0.119 0.000 1.001 26 T HN 0.085 8.615 8.240 0.104 -0.227 0.531 27 L N 2.022 123.538 121.223 0.488 0.000 2.056 27 L HA -0.284 4.132 4.340 0.126 0.000 0.207 27 L C 1.310 178.315 176.870 0.224 0.000 1.078 27 L CA 3.807 58.790 54.840 0.239 0.000 0.749 27 L CB 0.072 42.226 42.059 0.160 0.000 0.901 27 L HN 0.609 9.225 8.230 0.643 0.000 0.433 28 N N -2.269 116.570 118.700 0.232 0.000 2.061 28 N HA -0.448 4.474 4.740 0.302 0.000 0.193 28 N C 2.172 177.816 175.510 0.222 0.000 1.030 28 N CA 3.553 56.745 53.050 0.237 0.000 0.856 28 N CB -1.070 37.523 38.487 0.177 0.000 1.023 28 N HN 0.046 8.566 8.380 0.234 0.000 0.424 29 E N 0.031 120.338 120.200 0.179 0.000 2.110 29 E HA -0.286 4.148 4.350 0.139 0.000 0.193 29 E C 2.584 179.305 176.600 0.202 0.000 0.988 29 E CA 2.853 59.346 56.400 0.156 0.000 0.804 29 E CB -0.059 29.710 29.700 0.115 0.000 0.745 29 E HN -0.706 7.756 8.360 0.170 0.000 0.458 30 I N -0.040 120.654 120.570 0.207 0.000 2.315 30 I HA -0.475 3.885 4.170 0.316 0.000 0.248 30 I C 1.515 177.820 176.117 0.313 0.000 1.117 30 I CA 4.043 65.495 61.300 0.253 0.000 1.404 30 I CB 0.116 38.184 38.000 0.114 0.000 1.071 30 I HN -0.768 7.460 8.210 0.189 0.097 0.419 31 Y N 0.856 121.184 120.300 0.047 0.000 2.114 31 Y HA -0.574 3.820 4.550 -0.260 0.000 0.284 31 Y C 1.546 177.524 175.900 0.131 0.000 1.143 31 Y CA 2.637 60.744 58.100 0.012 0.000 1.135 31 Y CB -0.530 38.017 38.460 0.146 0.000 0.980 31 Y HN 0.608 8.885 8.280 0.304 0.186 0.499 32 N N -0.295 118.441 118.700 0.061 0.000 2.036 32 N HA -0.407 4.185 4.740 -0.246 0.000 0.195 32 N C 1.879 177.411 175.510 0.037 0.000 1.037 32 N CA 3.665 56.682 53.050 -0.055 0.000 0.855 32 N CB -0.566 37.944 38.487 0.038 0.000 1.033 32 N HN -0.251 8.240 8.380 0.185 0.000 0.423 33 W N 1.116 122.416 121.300 0.001 0.000 2.338 33 W HA -0.365 4.242 4.660 -0.087 0.000 0.304 33 W C 2.084 178.587 176.519 -0.026 0.000 1.212 33 W CA 4.121 61.452 57.345 -0.022 0.000 1.264 33 W CB -0.166 29.315 29.460 0.036 0.000 1.142 33 W HN -0.553 7.845 8.180 0.363 0.000 0.512 34 F N -1.022 118.850 119.950 -0.131 0.000 2.043 34 F HA -0.579 3.704 4.527 -0.407 0.000 0.297 34 F C 2.036 177.680 175.800 -0.259 0.000 1.121 34 F CA 4.512 62.290 58.000 -0.371 0.000 1.199 34 F CB -0.086 38.568 39.000 -0.577 0.000 0.968 34 F HN 0.378 8.843 8.300 0.578 0.183 0.478 35 T N -1.697 112.849 114.554 -0.014 0.000 2.812 35 T HA -0.165 4.576 4.350 0.269 -0.230 0.264 35 T C 2.320 176.939 174.700 -0.135 0.000 1.042 35 T CA 2.473 64.592 62.100 0.032 0.000 1.140 35 T CB 0.499 69.327 68.868 -0.068 0.000 0.870 35 T HN -0.109 8.098 8.240 -0.054 0.000 0.445 36 R N 0.922 121.289 120.500 -0.221 0.000 2.094 36 R HA -0.322 3.919 4.340 -0.164 0.000 0.239 36 R C 1.722 177.776 176.300 -0.410 0.000 1.137 36 R CA 2.665 58.620 56.100 -0.241 0.000 0.943 36 R CB -0.104 30.090 30.300 -0.177 0.000 0.850 36 R HN 0.257 8.299 8.270 -0.200 0.108 0.433 37 M N -3.566 115.552 119.600 -0.802 0.000 2.123 37 M HA -0.207 3.800 4.480 -0.788 0.000 0.263 37 M C 0.270 175.875 176.300 -1.158 0.000 1.069 37 M CA 1.936 56.499 55.300 -1.229 0.000 1.133 37 M CB 1.041 32.269 32.600 -2.287 0.000 1.356 37 M HN -0.280 7.350 8.290 -0.907 0.115 0.415 38 F N -3.486 116.280 119.950 -0.306 0.000 2.427 38 F HA 0.468 4.927 4.527 -0.114 0.000 0.348 38 F C -1.689 174.140 175.800 0.048 0.000 1.125 38 F CA -3.706 54.234 58.000 -0.101 0.000 0.989 38 F CB 0.061 39.032 39.000 -0.048 0.000 1.165 38 F HN -0.329 7.439 8.300 -0.887 0.000 0.442 39 P HA 0.031 4.511 4.420 0.100 0.000 0.245 39 P C 0.044 177.423 177.300 0.130 0.000 1.212 39 P CA 0.703 63.873 63.100 0.117 0.000 0.774 39 P CB 0.291 32.026 31.700 0.058 0.000 0.999 40 Y N 0.196 120.494 120.300 -0.002 0.000 2.632 40 Y HA -0.170 4.321 4.550 -0.099 0.000 0.301 40 Y C -0.969 174.765 175.900 -0.277 0.000 1.172 40 Y CA 1.219 59.209 58.100 -0.182 0.000 1.328 40 Y CB -0.475 37.780 38.460 -0.340 0.000 1.016 40 Y HN -0.040 8.327 8.280 0.279 0.080 0.529 41 F N -4.888 115.143 119.950 0.135 0.000 2.653 41 F HA 0.131 4.758 4.527 0.166 0.000 0.304 41 F C -0.327 175.591 175.800 0.197 0.000 1.092 41 F CA -0.013 58.106 58.000 0.198 0.000 1.279 41 F CB 0.309 39.496 39.000 0.311 0.000 1.044 41 F HN -0.894 7.500 8.300 0.300 0.086 0.564 42 R N -0.856 119.763 120.500 0.199 0.000 2.547 42 R HA -0.022 4.451 4.340 0.220 0.000 0.258 42 R C -0.310 176.044 176.300 0.091 0.000 1.115 42 R CA 0.837 57.029 56.100 0.155 0.000 1.152 42 R CB -0.540 29.811 30.300 0.085 0.000 1.221 42 R HN -0.524 7.638 8.270 0.104 0.170 0.539 43 R N -1.910 118.629 120.500 0.065 0.000 4.870 43 R HA 0.063 4.424 4.340 0.035 0.000 0.117 43 R C -0.507 175.817 176.300 0.040 0.000 0.874 43 R CA 0.167 56.273 56.100 0.010 0.000 0.913 43 R CB 1.246 31.492 30.300 -0.089 0.000 1.441 43 R HN -0.121 8.092 8.270 0.093 0.112 0.411 44 N N 1.879 120.575 118.700 -0.006 0.000 2.868 44 N HA 0.102 4.871 4.740 0.048 0.000 0.252 44 N C -1.324 174.335 175.510 0.249 0.000 1.130 44 N CA 0.056 53.145 53.050 0.064 0.000 1.026 44 N CB -0.576 37.916 38.487 0.007 0.000 1.335 44 N HN 0.267 8.561 8.380 -0.144 0.000 0.516 45 A N 0.662 123.619 122.820 0.229 0.000 2.387 45 A HA 0.191 4.897 4.320 0.643 0.000 0.234 45 A C 0.083 177.495 177.584 -0.286 0.000 1.253 45 A CA 0.908 53.079 52.037 0.224 0.000 0.894 45 A CB 0.144 19.379 19.000 0.393 0.000 0.963 45 A HN -0.353 7.886 8.150 0.148 0.000 0.508 46 A N -1.277 121.455 122.820 -0.147 0.000 2.095 46 A HA 0.079 4.217 4.320 -0.303 0.000 0.212 46 A C 0.757 178.215 177.584 -0.209 0.000 1.162 46 A CA 2.136 54.046 52.037 -0.212 0.000 0.753 46 A CB -0.574 18.362 19.000 -0.107 0.000 0.840 46 A HN 0.221 8.288 8.150 -0.027 0.066 0.468 47 T N -0.815 113.675 114.554 -0.106 0.000 2.953 47 T HA -0.008 4.303 4.350 -0.064 0.000 0.247 47 T C 1.397 176.103 174.700 0.010 0.000 1.029 47 T CA 3.180 65.262 62.100 -0.029 0.000 1.144 47 T CB 0.273 69.180 68.868 0.064 0.000 0.870 47 T HN -0.296 7.892 8.240 -0.034 0.032 0.446 48 W N 0.461 121.833 121.300 0.119 0.000 2.379 48 W HA -0.234 4.495 4.660 0.115 0.000 0.307 48 W C 0.495 177.030 176.519 0.026 0.000 1.200 48 W CA 2.176 59.617 57.345 0.160 0.000 1.297 48 W CB -0.805 28.929 29.460 0.456 0.000 1.140 48 W HN -0.339 7.996 8.180 0.259 0.000 0.507 49 K N -0.174 119.217 120.400 -1.682 0.000 2.209 49 K HA -0.429 2.472 4.320 -2.365 0.000 0.204 49 K C 2.318 178.518 176.600 -0.667 0.000 1.048 49 K CA 3.575 58.746 56.287 -1.861 0.000 0.940 49 K CB -0.480 30.920 32.500 -1.834 0.000 0.729 49 K HN -0.526 6.442 8.250 -2.136 0.000 0.451 50 N N -1.372 117.073 118.700 -0.425 0.000 2.207 50 N HA -0.209 4.397 4.740 -0.223 0.000 0.182 50 N C 1.593 177.047 175.510 -0.094 0.000 1.020 50 N CA 3.233 56.153 53.050 -0.217 0.000 0.858 50 N CB 0.028 38.416 38.487 -0.166 0.000 0.991 50 N HN -0.489 7.490 8.380 -0.450 0.131 0.427 51 A N 1.158 123.960 122.820 -0.030 0.000 1.873 51 A HA -0.298 4.059 4.320 0.062 0.000 0.215 51 A C 1.632 179.270 177.584 0.091 0.000 1.186 51 A CA 3.196 55.267 52.037 0.057 0.000 0.616 51 A CB -0.441 18.601 19.000 0.069 0.000 0.823 51 A HN -0.272 7.855 8.150 -0.037 0.000 0.442 52 V N -0.568 119.414 119.914 0.114 0.000 2.287 52 V HA -0.649 3.568 4.120 0.162 0.000 0.248 52 V C 1.829 177.874 176.094 -0.082 0.000 1.053 52 V CA 4.824 67.181 62.300 0.095 0.000 1.027 52 V CB -0.328 31.619 31.823 0.207 0.000 0.646 52 V HN 0.208 8.490 8.190 0.153 0.000 0.447 53 R N -1.113 119.307 120.500 -0.134 0.000 2.080 53 R HA -0.426 3.753 4.340 -0.269 0.000 0.236 53 R C 2.018 178.248 176.300 -0.117 0.000 1.137 53 R CA 3.338 59.333 56.100 -0.176 0.000 0.943 53 R CB -0.554 29.654 30.300 -0.154 0.000 0.846 53 R HN -0.634 7.551 8.270 -0.141 0.000 0.431 54 H N -0.285 118.706 119.070 -0.131 0.000 2.293 54 H HA -0.261 4.227 4.556 -0.113 0.000 0.300 54 H C 2.479 177.713 175.328 -0.158 0.000 1.082 54 H CA 3.878 59.854 56.048 -0.120 0.000 1.308 54 H CB 0.052 29.756 29.762 -0.097 0.000 1.375 54 H HN -0.222 8.091 8.280 0.055 0.000 0.495 55 N N -0.409 118.152 118.700 -0.233 0.000 2.166 55 N HA -0.287 3.991 4.740 -0.769 0.000 0.186 55 N C 2.581 177.869 175.510 -0.370 0.000 1.019 55 N CA 2.839 55.634 53.050 -0.426 0.000 0.856 55 N CB -0.348 38.182 38.487 0.073 0.000 0.993 55 N HN 0.306 8.583 8.380 0.011 0.110 0.426 56 L N -0.217 120.901 121.223 -0.175 0.000 1.970 56 L HA -0.301 4.051 4.340 0.020 0.000 0.212 56 L C 1.560 178.332 176.870 -0.164 0.000 1.071 56 L CA 3.346 58.061 54.840 -0.208 0.000 0.751 56 L CB -0.832 40.876 42.059 -0.586 0.000 0.889 56 L HN 0.424 8.344 8.230 -0.177 0.203 0.432 57 S N -3.371 112.206 115.700 -0.205 0.000 2.370 57 S HA -0.306 4.146 4.470 -0.032 0.000 0.226 57 S C 2.110 176.608 174.600 -0.171 0.000 1.033 57 S CA 3.354 61.479 58.200 -0.125 0.000 1.011 57 S CB 0.331 63.464 63.200 -0.112 0.000 0.852 57 S HN -0.613 7.554 8.310 -0.238 0.000 0.457 58 L N -1.167 119.848 121.223 -0.346 0.000 2.217 58 L HA -0.165 4.043 4.340 -0.220 0.000 0.211 58 L C -0.216 176.508 176.870 -0.244 0.000 1.107 58 L CA 0.902 55.535 54.840 -0.346 0.000 0.783 58 L CB 0.511 42.228 42.059 -0.569 0.000 0.919 58 L HN -0.766 7.171 8.230 -0.479 0.006 0.442 59 H N -1.490 117.495 119.070 -0.141 0.000 2.878 59 H HA 0.056 4.531 4.556 -0.136 0.000 0.290 59 H C 1.136 176.281 175.328 -0.304 0.000 1.065 59 H CA -0.135 55.750 56.048 -0.271 0.000 1.477 59 H CB -0.240 29.210 29.762 -0.520 0.000 1.484 59 H HN 0.190 8.040 8.280 -0.343 0.224 0.504 60 K N 6.036 126.412 120.400 -0.039 0.000 2.296 60 K HA -0.132 4.198 4.320 0.015 0.000 0.200 60 K C 0.053 176.652 176.600 -0.003 0.000 1.048 60 K CA 0.774 57.063 56.287 0.003 0.000 0.966 60 K CB -0.006 32.526 32.500 0.054 0.000 0.754 60 K HN 0.222 8.511 8.250 0.065 0.000 0.466 61 Y N -7.244 113.083 120.300 0.045 0.000 2.616 61 Y HA -0.100 4.700 4.550 0.037 -0.227 0.296 61 Y C -0.901 175.009 175.900 0.018 0.000 1.154 61 Y CA -1.283 56.811 58.100 -0.011 0.000 1.325 61 Y CB -0.828 37.571 38.460 -0.102 0.000 1.007 61 Y HN -0.341 7.835 8.280 -0.123 0.030 0.542 62 F N 0.446 120.189 119.950 -0.345 0.000 2.371 62 F HA 0.521 5.309 4.527 0.150 -0.171 0.363 62 F C 0.151 176.036 175.800 0.141 0.000 1.122 62 F CA -0.722 57.250 58.000 -0.046 0.000 1.129 62 F CB 0.336 39.227 39.000 -0.181 0.000 1.173 62 F HN -0.904 6.911 8.300 -0.511 0.179 0.489 63 V N 4.789 124.960 119.914 0.428 0.000 2.628 63 V HA 0.229 4.489 4.120 0.232 0.000 0.306 63 V C -1.136 175.064 176.094 0.178 0.000 1.045 63 V CA -2.074 60.379 62.300 0.256 0.000 0.905 63 V CB 3.480 35.398 31.823 0.159 0.000 0.997 63 V HN 1.105 9.469 8.190 0.472 0.109 0.436 64 R N 5.757 126.247 120.500 -0.017 0.000 2.239 64 R HA 0.600 4.946 4.340 -0.413 -0.253 0.332 64 R C -0.031 176.144 176.300 -0.208 0.000 0.988 64 R CA -1.829 54.068 56.100 -0.339 0.000 0.859 64 R CB -0.580 29.292 30.300 -0.713 0.000 1.148 64 R HN 0.325 8.605 8.270 0.018 0.000 0.482 65 V N 6.016 125.835 119.914 -0.158 0.000 2.356 65 V HA -0.062 4.013 4.120 -0.075 0.000 0.258 65 V C -0.532 175.487 176.094 -0.126 0.000 1.065 65 V CA -0.114 62.127 62.300 -0.099 0.000 0.935 65 V CB -0.019 31.774 31.823 -0.051 0.000 1.061 65 V HN 0.102 8.200 8.190 -0.153 0.000 0.484 66 E N 8.051 128.180 120.200 -0.118 0.000 2.558 66 E HA -0.317 3.948 4.350 -0.141 0.000 0.255 66 E C -1.582 174.972 176.600 -0.078 0.000 0.968 66 E CA 0.679 57.014 56.400 -0.109 0.000 0.939 66 E CB 0.581 30.231 29.700 -0.084 0.000 0.921 66 E HN 0.113 8.410 8.360 -0.104 0.000 0.477 67 N N 3.168 121.823 118.700 -0.076 0.000 2.405 67 N HA 0.086 4.801 4.740 -0.043 0.000 0.285 67 N C 0.978 176.463 175.510 -0.042 0.000 1.262 67 N CA -1.596 51.423 53.050 -0.052 0.000 0.773 67 N CB 2.369 40.827 38.487 -0.049 0.000 1.490 67 N HN 0.107 8.418 8.380 -0.091 0.013 0.486 68 V N 3.245 123.142 119.914 -0.030 0.000 2.469 68 V HA -0.342 3.764 4.120 -0.023 0.000 0.251 68 V C 0.149 176.230 176.094 -0.022 0.000 1.064 68 V CA 2.849 65.135 62.300 -0.023 0.000 1.066 68 V CB -0.099 31.714 31.823 -0.016 0.000 0.667 68 V HN 0.320 8.494 8.190 -0.027 0.000 0.461 69 K N -2.236 118.150 120.400 -0.022 0.000 2.476 69 K HA 0.094 4.407 4.320 -0.012 0.000 0.196 69 K C -0.569 176.016 176.600 -0.024 0.000 1.025 69 K CA -0.246 56.030 56.287 -0.017 0.000 1.138 69 K CB -0.314 32.179 32.500 -0.012 0.000 0.860 69 K HN -0.172 8.047 8.250 -0.024 0.016 0.515 70 G N -0.706 108.071 108.800 -0.039 0.000 2.674 70 G HA2 -0.294 3.632 3.960 -0.056 0.000 0.686 70 G HA3 -0.294 3.640 3.960 -0.043 0.000 0.686 70 G C -1.621 173.221 174.900 -0.097 0.000 1.195 70 G CA -0.941 44.125 45.100 -0.056 0.000 0.776 70 G HN -0.365 7.677 8.290 -0.039 0.224 0.654 71 A N 2.420 125.151 122.820 -0.147 0.000 2.466 71 A HA 0.054 4.534 4.320 -0.189 -0.273 0.238 71 A C -0.246 177.154 177.584 -0.307 0.000 1.074 71 A CA 0.284 52.178 52.037 -0.238 0.000 0.774 71 A CB 1.018 19.821 19.000 -0.328 0.000 1.015 71 A HN 0.100 8.170 8.150 -0.134 0.000 0.498 72 V N -4.398 115.327 119.914 -0.315 0.000 2.823 72 V HA 0.445 4.405 4.120 -0.266 0.000 0.312 72 V C -1.045 174.855 176.094 -0.323 0.000 1.072 72 V CA -2.486 59.656 62.300 -0.263 0.000 0.937 72 V CB 3.076 34.852 31.823 -0.079 0.000 1.013 72 V HN -0.388 7.640 8.190 -0.268 0.000 0.430 73 W N 2.480 123.792 121.300 0.019 0.000 2.322 73 W HA 0.266 5.091 4.660 0.043 -0.139 0.307 73 W C -0.146 176.453 176.519 0.133 0.000 1.220 73 W CA -0.461 56.905 57.345 0.036 0.000 1.210 73 W CB 1.131 30.542 29.460 -0.082 0.000 1.223 73 W HN 1.004 9.144 8.180 0.063 0.078 0.511 74 T N 3.703 118.509 114.554 0.420 0.000 2.893 74 T HA 0.985 5.715 4.350 0.316 -0.191 0.291 74 T C -1.437 173.527 174.700 0.440 0.000 1.028 74 T CA -2.399 59.907 62.100 0.342 0.000 0.995 74 T CB 2.588 71.567 68.868 0.185 0.000 1.051 74 T HN 1.207 9.594 8.240 0.426 0.109 0.470 75 V N 4.995 125.107 119.914 0.330 0.000 2.513 75 V HA 0.759 5.358 4.120 0.338 -0.276 0.299 75 V C -1.087 175.101 176.094 0.157 0.000 1.035 75 V CA -2.268 60.190 62.300 0.263 0.000 0.889 75 V CB 2.183 34.087 31.823 0.135 0.000 0.988 75 V HN -0.178 8.163 8.190 0.251 0.000 0.440 76 D N 6.678 127.188 120.400 0.183 0.000 2.329 76 D HA 0.227 4.918 4.640 0.084 0.000 0.232 76 D C 0.449 176.814 176.300 0.109 0.000 1.088 76 D CA -0.665 53.408 54.000 0.121 0.000 0.835 76 D CB 2.066 42.941 40.800 0.126 0.000 1.078 76 D HN -0.173 8.352 8.370 0.260 0.000 0.495 77 E N 5.239 125.465 120.200 0.044 0.000 2.219 77 E HA -0.418 3.945 4.350 0.021 0.000 0.198 77 E C 1.829 178.478 176.600 0.080 0.000 0.998 77 E CA 3.576 59.996 56.400 0.034 0.000 0.818 77 E CB -0.153 29.539 29.700 -0.013 0.000 0.741 77 E HN 0.511 8.883 8.360 0.021 0.000 0.477 78 V N 0.077 120.035 119.914 0.073 0.000 2.244 78 V HA -0.343 3.809 4.120 0.053 0.000 0.244 78 V C 2.382 178.525 176.094 0.083 0.000 1.042 78 V CA 3.446 65.786 62.300 0.066 0.000 1.006 78 V CB -0.508 31.349 31.823 0.057 0.000 0.641 78 V HN -0.083 8.108 8.190 0.067 0.038 0.446 79 E N -0.599 119.668 120.200 0.113 0.000 2.047 79 E HA -0.316 4.087 4.350 0.087 0.000 0.191 79 E C 2.425 179.086 176.600 0.102 0.000 0.987 79 E CA 3.307 59.782 56.400 0.124 0.000 0.799 79 E CB -0.238 29.571 29.700 0.182 0.000 0.752 79 E HN -0.692 7.741 8.360 0.122 0.000 0.449 80 F N -0.718 119.202 119.950 -0.050 0.000 2.095 80 F HA -0.371 3.884 4.527 -0.454 0.000 0.298 80 F C 2.446 178.138 175.800 -0.181 0.000 1.104 80 F CA 3.491 61.322 58.000 -0.280 0.000 1.232 80 F CB 0.459 39.226 39.000 -0.388 0.000 0.987 80 F HN 0.400 8.751 8.300 0.255 0.102 0.475 81 Q N -1.546 118.369 119.800 0.191 0.000 2.378 81 Q HA -0.265 4.160 4.340 0.141 0.000 0.205 81 Q C 2.241 178.254 176.000 0.021 0.000 0.954 81 Q CA 2.272 58.140 55.803 0.110 0.000 0.901 81 Q CB -0.241 28.551 28.738 0.090 0.000 0.981 81 Q HN 0.361 8.618 8.270 0.203 0.134 0.483 82 K N 0.145 120.552 120.400 0.013 0.000 2.280 82 K HA -0.226 4.100 4.320 0.010 0.000 0.202 82 K C 0.652 177.235 176.600 -0.029 0.000 1.047 82 K CA 2.114 58.402 56.287 0.002 0.000 0.942 82 K CB 0.100 32.612 32.500 0.020 0.000 0.739 82 K HN -0.289 7.736 8.250 0.035 0.246 0.457 83 R N -3.434 117.016 120.500 -0.084 0.000 2.668 83 R HA 0.057 4.361 4.340 -0.060 0.000 0.435 83 R C -1.298 174.910 176.300 -0.152 0.000 1.059 83 R CA -0.371 55.666 56.100 -0.106 0.000 1.073 83 R CB 1.294 31.524 30.300 -0.117 0.000 1.401 83 R HN -0.779 7.375 8.270 -0.121 0.043 0.590 84 R N 0.494 120.930 120.500 -0.106 0.000 2.477 84 R HA 0.372 4.649 4.340 -0.106 0.000 0.285 84 R C -1.795 174.497 176.300 -0.013 0.000 1.415 84 R CA -2.408 53.648 56.100 -0.074 0.000 1.446 84 R CB 1.028 31.322 30.300 -0.010 0.000 1.110 84 R HN -0.393 7.740 8.270 -0.065 0.099 0.590 85 P HA 0.289 4.710 4.420 0.002 0.000 0.225 85 P C -0.495 176.810 177.300 0.008 0.000 1.768 85 P CA -0.393 62.706 63.100 -0.001 0.000 0.943 85 P CB -0.903 30.795 31.700 -0.004 0.000 1.936 86 Q N 0.722 120.532 119.800 0.016 0.000 2.482 86 Q HA -0.171 4.183 4.340 0.023 0.000 0.209 86 Q C -0.927 175.082 176.000 0.016 0.000 0.961 86 Q CA 0.774 56.590 55.803 0.021 0.000 0.945 86 Q CB 0.457 29.213 28.738 0.031 0.000 1.012 86 Q HN 0.190 8.399 8.270 0.020 0.073 0.515 87 K N 0.000 120.407 120.400 0.012 0.000 2.780 87 K HA 0.000 4.325 4.320 0.009 0.000 0.191 87 K CA 0.000 56.292 56.287 0.009 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 87 K HN 0.000 8.169 8.250 0.012 0.088 0.543