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 2z0r_1_L DATA FIRST_RESID 4 DATA SEQUENCE DLSGTWYVLE GDPGEHLVVE ALGERLSGIW TSRELAEAFL AHHPHLGXRV DATA SEQUENCE SALESRALKE AYLRALGXLQ VEAVXVDYRP GTHRAQVARV KDLLEEVRRA 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 4 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4 D C 0.000 176.346 176.300 0.077 0.000 2.045 4 D CA 0.000 54.030 54.000 0.050 0.000 0.868 4 D CB 0.000 40.820 40.800 0.033 0.000 0.688 5 L N 1.515 122.808 121.223 0.118 0.000 2.959 5 L HA 0.327 4.668 4.340 0.001 0.000 0.259 5 L C 1.303 178.413 176.870 0.401 0.000 1.185 5 L CA 0.632 55.615 54.840 0.238 0.000 0.998 5 L CB 0.606 42.764 42.059 0.165 0.000 1.337 5 L HN 0.178 8.408 8.230 -0.000 0.000 0.555 6 S N -1.245 114.586 115.700 0.217 0.000 2.489 6 S HA 0.080 4.550 4.470 0.001 0.000 0.228 6 S C 1.124 175.782 174.600 0.097 0.000 0.995 6 S CA 0.305 58.589 58.200 0.140 0.000 0.934 6 S CB -0.031 63.216 63.200 0.079 0.000 0.771 6 S HN 0.295 8.605 8.310 -0.000 0.000 0.522 7 G N 0.835 109.727 108.800 0.154 0.000 2.583 7 G HA2 0.485 4.446 3.960 0.001 0.000 0.280 7 G HA3 0.485 4.446 3.960 0.001 0.000 0.280 7 G C -0.494 174.464 174.900 0.095 0.000 1.376 7 G CA -0.658 44.505 45.100 0.106 0.000 1.043 7 G HN 0.235 8.525 8.290 -0.000 0.000 0.538 8 T N 0.585 115.170 114.554 0.051 0.000 2.946 8 T HA 0.086 4.436 4.350 0.001 0.000 0.312 8 T C -0.830 173.900 174.700 0.050 0.000 1.066 8 T CA 0.709 62.758 62.100 -0.086 0.000 1.138 8 T CB 0.225 69.003 68.868 -0.151 0.000 1.014 8 T HN 0.269 8.509 8.240 -0.000 0.000 0.544 9 W N 2.224 123.297 121.300 -0.379 0.000 2.551 9 W HA 0.499 5.159 4.660 0.001 0.000 0.330 9 W C -0.856 175.325 176.519 -0.564 0.000 1.063 9 W CA -1.428 55.730 57.345 -0.312 0.000 1.222 9 W CB 0.298 29.619 29.460 -0.232 0.000 1.349 9 W HN 0.566 8.746 8.180 -0.000 0.000 0.536 10 Y N 2.075 122.512 120.300 0.228 0.000 2.341 10 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 10 Y C 0.411 176.451 175.900 0.234 0.000 0.965 10 Y CA -1.081 57.131 58.100 0.187 0.000 1.108 10 Y CB 1.463 40.035 38.460 0.187 0.000 1.180 10 Y HN 0.198 8.478 8.280 -0.000 0.000 0.458 11 V N 0.797 120.859 119.914 0.246 0.000 3.160 11 V HA 0.680 4.800 4.120 0.001 0.000 0.310 11 V C -1.411 174.832 176.094 0.250 0.000 1.181 11 V CA -1.285 61.163 62.300 0.246 0.000 1.047 11 V CB 2.079 33.863 31.823 -0.064 0.000 1.068 11 V HN 0.452 8.642 8.190 -0.000 0.000 0.441 12 L N 2.066 123.468 121.223 0.299 0.000 2.307 12 L HA 0.756 5.096 4.340 0.001 0.000 0.282 12 L C -0.015 176.999 176.870 0.241 0.000 1.051 12 L CA 0.412 55.391 54.840 0.231 0.000 0.804 12 L CB 1.108 43.316 42.059 0.249 0.000 1.197 12 L HN 1.032 9.262 8.230 -0.000 0.000 0.431 13 E N 0.537 120.828 120.200 0.151 0.000 2.366 13 E HA 0.612 4.962 4.350 0.001 0.000 0.278 13 E C -0.502 176.118 176.600 0.033 0.000 0.923 13 E CA -0.389 56.050 56.400 0.064 0.000 0.761 13 E CB 1.784 31.502 29.700 0.029 0.000 1.231 13 E HN 0.601 8.961 8.360 -0.000 0.000 0.443 14 G N 2.291 111.087 108.800 -0.006 0.000 3.223 14 G HA2 0.137 4.097 3.960 0.001 0.000 0.198 14 G HA3 0.137 4.097 3.960 0.001 0.000 0.198 14 G C -0.310 174.583 174.900 -0.011 0.000 1.980 14 G CA -0.162 44.944 45.100 0.010 0.000 0.828 14 G HN 0.563 8.853 8.290 -0.000 0.000 0.680 15 D N 1.780 122.170 120.400 -0.016 0.000 2.345 15 D HA 0.319 4.960 4.640 0.001 0.000 0.247 15 D C -2.257 174.016 176.300 -0.046 0.000 1.108 15 D CA -0.979 53.010 54.000 -0.018 0.000 0.894 15 D CB 1.104 41.900 40.800 -0.007 0.000 1.203 15 D HN -0.125 8.245 8.370 -0.000 0.000 0.430 16 P HA -0.106 4.314 4.420 -0.000 0.000 0.252 16 P C 0.769 178.031 177.300 -0.063 0.000 1.126 16 P CA 1.259 64.336 63.100 -0.039 0.000 0.777 16 P CB -0.014 31.681 31.700 -0.008 0.000 0.711 17 G N 2.598 111.312 108.800 -0.143 0.000 2.232 17 G HA2 -0.230 3.730 3.960 0.001 0.000 0.226 17 G HA3 -0.230 3.730 3.960 0.001 0.000 0.226 17 G C 0.036 174.782 174.900 -0.255 0.000 0.996 17 G CA -0.448 44.567 45.100 -0.143 0.000 0.626 17 G HN 0.539 8.829 8.290 -0.000 0.000 0.509 18 E N 2.003 122.054 120.200 -0.248 0.000 2.052 18 E HA 0.367 4.717 4.350 0.001 0.000 0.283 18 E C -0.246 176.227 176.600 -0.212 0.000 1.071 18 E CA -0.355 55.958 56.400 -0.145 0.000 0.851 18 E CB 0.310 29.979 29.700 -0.052 0.000 1.066 18 E HN 0.512 8.872 8.360 -0.000 0.000 0.396 19 H N 1.683 120.815 119.070 0.103 0.000 2.533 19 H HA 0.177 4.733 4.556 0.001 0.000 0.343 19 H C -0.223 175.177 175.328 0.119 0.000 1.160 19 H CA -0.999 55.133 56.048 0.141 0.000 1.218 19 H CB 1.609 31.483 29.762 0.186 0.000 1.566 19 H HN 0.314 8.594 8.280 -0.000 0.000 0.522 20 L N 3.030 124.416 121.223 0.272 0.000 2.433 20 L HA 0.128 4.469 4.340 0.001 0.000 0.275 20 L C -0.812 176.147 176.870 0.147 0.000 1.128 20 L CA 0.125 55.082 54.840 0.195 0.000 0.875 20 L CB -0.221 41.970 42.059 0.220 0.000 1.171 20 L HN 0.259 8.489 8.230 -0.000 0.000 0.463 21 V N 6.129 126.105 119.914 0.103 0.000 2.540 21 V HA 0.656 4.777 4.120 0.001 0.000 0.302 21 V C -0.461 175.654 176.094 0.035 0.000 1.035 21 V CA -0.416 61.915 62.300 0.052 0.000 0.873 21 V CB 2.033 33.882 31.823 0.043 0.000 0.992 21 V HN 0.683 8.873 8.190 -0.000 0.000 0.428 22 V N 2.372 122.287 119.914 0.001 0.000 2.735 22 V HA 0.709 4.829 4.120 0.001 0.000 0.310 22 V C -0.688 175.393 176.094 -0.022 0.000 1.061 22 V CA -0.545 61.753 62.300 -0.003 0.000 0.913 22 V CB 2.243 34.056 31.823 -0.016 0.000 1.005 22 V HN 0.910 9.100 8.190 -0.000 0.000 0.428 23 E N 3.755 123.948 120.200 -0.011 0.000 2.081 23 E HA 0.771 5.122 4.350 0.001 0.000 0.276 23 E C -0.221 176.368 176.600 -0.019 0.000 0.950 23 E CA -0.343 56.047 56.400 -0.017 0.000 0.776 23 E CB 1.781 31.478 29.700 -0.006 0.000 1.094 23 E HN 1.198 9.558 8.360 -0.000 0.000 0.402 24 A N 2.420 125.221 122.820 -0.032 0.000 2.599 24 A HA 0.510 4.830 4.320 0.001 0.000 0.290 24 A C -0.218 177.347 177.584 -0.032 0.000 1.101 24 A CA -0.790 51.230 52.037 -0.029 0.000 0.674 24 A CB 0.649 19.624 19.000 -0.040 0.000 1.277 24 A HN 0.662 8.812 8.150 -0.000 0.000 0.419 25 L N -0.409 120.800 121.223 -0.023 0.000 4.001 25 L HA -0.285 4.055 4.340 0.001 0.000 0.413 25 L C 1.309 178.166 176.870 -0.021 0.000 1.185 25 L CA 0.872 55.699 54.840 -0.022 0.000 0.963 25 L CB -1.935 40.106 42.059 -0.031 0.000 1.976 25 L HN 2.502 10.732 8.230 -0.000 0.000 0.939 26 G N -0.878 107.911 108.800 -0.018 0.000 2.153 26 G HA2 -0.249 3.711 3.960 0.001 0.000 0.252 26 G HA3 -0.249 3.711 3.960 0.001 0.000 0.252 26 G C 0.127 175.015 174.900 -0.021 0.000 0.994 26 G CA 0.970 46.061 45.100 -0.016 0.000 0.698 26 G HN 0.614 8.904 8.290 -0.000 0.000 0.521 27 E N -1.675 118.509 120.200 -0.026 0.000 2.442 27 E HA 0.605 4.955 4.350 0.001 0.000 0.271 27 E C -0.292 176.287 176.600 -0.034 0.000 1.002 27 E CA -1.179 55.202 56.400 -0.031 0.000 0.864 27 E CB 1.243 30.920 29.700 -0.039 0.000 1.573 27 E HN 0.177 8.537 8.360 -0.000 0.000 0.456 28 R N 1.070 121.547 120.500 -0.038 0.000 2.265 28 R HA 0.477 4.817 4.340 0.001 0.000 0.328 28 R C -0.776 175.490 176.300 -0.057 0.000 0.969 28 R CA -0.265 55.811 56.100 -0.039 0.000 0.832 28 R CB 0.579 30.860 30.300 -0.031 0.000 1.139 28 R HN 0.253 8.523 8.270 -0.000 0.000 0.457 29 L N 0.538 121.721 121.223 -0.065 0.000 2.303 29 L HA 0.641 4.981 4.340 0.001 0.000 0.266 29 L C 0.204 177.022 176.870 -0.087 0.000 1.011 29 L CA -0.760 54.024 54.840 -0.093 0.000 0.818 29 L CB 1.970 43.956 42.059 -0.122 0.000 1.326 29 L HN 0.500 8.730 8.230 -0.000 0.000 0.435 30 S N -0.855 114.779 115.700 -0.110 0.000 2.811 30 S HA 0.911 5.381 4.470 0.001 0.000 0.311 30 S C -0.812 173.681 174.600 -0.177 0.000 1.152 30 S CA -0.180 57.975 58.200 -0.074 0.000 0.864 30 S CB 2.032 65.218 63.200 -0.023 0.000 1.226 30 S HN 0.831 9.141 8.310 -0.000 0.000 0.541 31 G N 0.377 109.059 108.800 -0.197 0.000 2.612 31 G HA2 0.746 4.707 3.960 0.001 0.000 0.298 31 G HA3 0.746 4.707 3.960 0.001 0.000 0.298 31 G C -1.750 172.802 174.900 -0.579 0.000 1.336 31 G CA -0.559 44.200 45.100 -0.567 0.000 0.953 31 G HN 0.701 8.991 8.290 -0.000 0.000 0.482 32 I N 0.160 120.213 120.570 -0.862 0.000 2.686 32 I HA 0.515 4.685 4.170 0.001 0.000 0.295 32 I C -1.009 174.663 176.117 -0.741 0.000 1.114 32 I CA -0.824 60.119 61.300 -0.594 0.000 1.038 32 I CB 2.775 40.405 38.000 -0.616 0.000 1.238 32 I HN 0.344 8.554 8.210 -0.000 0.000 0.420 33 W N 2.587 123.844 121.300 -0.072 0.000 2.844 33 W HA 0.267 4.927 4.660 0.000 0.000 0.340 33 W C 0.696 177.294 176.519 0.131 0.000 1.093 33 W CA -0.588 56.765 57.345 0.014 0.000 1.212 33 W CB 2.247 31.733 29.460 0.042 0.000 1.422 33 W HN 0.562 8.742 8.180 -0.000 0.000 0.515 34 T N -1.958 112.778 114.554 0.304 0.000 3.107 34 T HA 0.075 4.425 4.350 0.001 0.000 0.249 34 T C 0.521 175.421 174.700 0.334 0.000 1.096 34 T CA 0.209 62.485 62.100 0.293 0.000 1.012 34 T CB 0.105 69.064 68.868 0.152 0.000 0.977 34 T HN 0.267 8.507 8.240 -0.000 0.000 0.527 35 S N -0.383 115.431 115.700 0.191 0.000 2.564 35 S HA 0.551 5.021 4.470 0.001 0.000 0.274 35 S C 0.498 174.691 174.600 -0.678 0.000 1.124 35 S CA -1.096 57.012 58.200 -0.153 0.000 0.869 35 S CB 2.566 65.725 63.200 -0.069 0.000 1.105 35 S HN 0.146 8.456 8.310 -0.000 0.000 0.472 36 R N 1.100 120.897 120.500 -1.172 0.000 2.091 36 R HA -0.120 4.221 4.340 0.001 0.000 0.238 36 R C 2.039 178.074 176.300 -0.442 0.000 1.136 36 R CA 2.128 57.606 56.100 -1.036 0.000 0.959 36 R CB -0.483 29.440 30.300 -0.629 0.000 0.856 36 R HN 0.907 9.177 8.270 -0.000 0.000 0.437 37 E N 0.290 120.309 120.200 -0.300 0.000 2.038 37 E HA -0.219 4.132 4.350 0.001 0.000 0.195 37 E C 2.008 178.502 176.600 -0.178 0.000 1.000 37 E CA 1.587 57.875 56.400 -0.187 0.000 0.803 37 E CB -0.127 29.497 29.700 -0.127 0.000 0.750 37 E HN 0.387 8.747 8.360 -0.000 0.000 0.448 38 L N 0.180 121.318 121.223 -0.142 0.000 2.079 38 L HA -0.222 4.119 4.340 0.001 0.000 0.210 38 L C 2.601 179.271 176.870 -0.334 0.000 1.081 38 L CA 1.190 55.974 54.840 -0.093 0.000 0.752 38 L CB -0.477 41.644 42.059 0.104 0.000 0.896 38 L HN 0.271 8.501 8.230 -0.000 0.000 0.433 39 A N -0.384 122.182 122.820 -0.422 0.000 1.929 39 A HA -0.160 4.160 4.320 0.001 0.000 0.216 39 A C 2.108 179.416 177.584 -0.461 0.000 1.176 39 A CA 1.142 52.735 52.037 -0.740 0.000 0.628 39 A CB -0.316 18.496 19.000 -0.314 0.000 0.816 39 A HN 0.426 8.576 8.150 -0.000 0.000 0.444 40 E N -0.052 119.979 120.200 -0.282 0.000 2.204 40 E HA -0.072 4.279 4.350 0.001 0.000 0.194 40 E C 2.188 178.664 176.600 -0.206 0.000 0.989 40 E CA 0.699 56.981 56.400 -0.196 0.000 0.824 40 E CB -0.217 29.390 29.700 -0.153 0.000 0.756 40 E HN 0.631 8.991 8.360 -0.000 0.000 0.477 41 A N 1.173 123.854 122.820 -0.232 0.000 1.873 41 A HA -0.160 4.160 4.320 0.001 0.000 0.215 41 A C 1.950 179.345 177.584 -0.314 0.000 1.186 41 A CA 0.897 52.773 52.037 -0.268 0.000 0.616 41 A CB -0.693 18.188 19.000 -0.198 0.000 0.823 41 A HN 0.327 8.477 8.150 -0.000 0.000 0.442 42 F N 0.348 120.085 119.950 -0.355 0.000 2.134 42 F HA -0.136 4.392 4.527 0.000 0.000 0.299 42 F C 1.915 177.681 175.800 -0.056 0.000 1.097 42 F CA 1.763 59.656 58.000 -0.178 0.000 1.264 42 F CB -0.185 38.556 39.000 -0.432 0.000 1.001 42 F HN 0.211 8.511 8.300 -0.000 0.000 0.479 43 L N 0.106 121.283 121.223 -0.077 0.000 2.131 43 L HA -0.142 4.199 4.340 0.001 0.000 0.210 43 L C 2.363 179.159 176.870 -0.124 0.000 1.092 43 L CA 1.451 56.251 54.840 -0.066 0.000 0.759 43 L CB -0.642 41.388 42.059 -0.049 0.000 0.903 43 L HN 0.244 8.474 8.230 -0.000 0.000 0.435 44 A N -1.763 120.950 122.820 -0.178 0.000 2.168 44 A HA -0.187 4.133 4.320 0.001 0.000 0.215 44 A C 1.674 179.172 177.584 -0.144 0.000 1.152 44 A CA 1.174 53.105 52.037 -0.178 0.000 0.716 44 A CB -0.784 18.085 19.000 -0.217 0.000 0.794 44 A HN 0.706 8.856 8.150 -0.000 0.000 0.465 45 H N -2.646 116.286 119.070 -0.230 0.000 2.648 45 H HA 0.125 4.681 4.556 0.000 0.000 0.265 45 H C -0.415 174.474 175.328 -0.732 0.000 0.961 45 H CA -0.008 55.802 56.048 -0.396 0.000 1.185 45 H CB 0.348 29.893 29.762 -0.362 0.000 1.449 45 H HN 0.599 8.879 8.280 -0.000 0.000 0.523 46 H N 0.123 119.018 119.070 -0.291 0.000 2.448 46 H HA 0.237 4.794 4.556 0.000 0.000 0.237 46 H C -2.527 172.674 175.328 -0.212 0.000 1.391 46 H CA -1.878 54.004 56.048 -0.277 0.000 1.477 46 H CB 0.656 30.175 29.762 -0.403 0.000 1.520 46 H HN 0.232 8.512 8.280 -0.000 0.000 0.502 47 P HA 0.224 4.644 4.420 -0.000 0.000 0.280 47 P C -0.253 176.847 177.300 -0.334 0.000 1.272 47 P CA -0.495 62.384 63.100 -0.368 0.000 0.819 47 P CB 0.841 32.139 31.700 -0.670 0.000 1.122 48 H N -2.135 116.946 119.070 0.018 0.000 3.080 48 H HA -0.126 4.430 4.556 0.001 0.000 0.254 48 H C 0.249 175.599 175.328 0.037 0.000 1.179 48 H CA -0.060 56.001 56.048 0.022 0.000 1.144 48 H CB -2.199 27.571 29.762 0.013 0.000 1.261 48 H HN 0.205 8.485 8.280 -0.000 0.000 0.333 49 L N 0.302 121.601 121.223 0.127 0.000 2.640 49 L HA 0.311 4.652 4.340 0.001 0.000 0.230 49 L C 1.592 178.518 176.870 0.094 0.000 1.123 49 L CA 0.382 55.289 54.840 0.112 0.000 0.900 49 L CB 0.554 42.685 42.059 0.119 0.000 1.146 49 L HN 0.553 8.783 8.230 -0.000 0.000 0.484 53 V N 1.921 121.868 119.914 0.055 0.000 2.655 53 V HA 0.256 4.377 4.120 0.001 0.000 0.300 53 V C 0.242 176.405 176.094 0.115 0.000 1.044 53 V CA 0.395 62.746 62.300 0.085 0.000 1.095 53 V CB 1.319 33.179 31.823 0.062 0.000 0.952 53 V HN 0.740 8.930 8.190 -0.000 0.000 0.485 54 S N 3.389 119.174 115.700 0.143 0.000 2.526 54 S HA 0.800 5.270 4.470 0.001 0.000 0.293 54 S C -0.398 174.251 174.600 0.083 0.000 1.092 54 S CA -0.229 58.036 58.200 0.108 0.000 0.980 54 S CB 1.553 64.809 63.200 0.093 0.000 1.048 54 S HN 1.123 9.433 8.310 -0.000 0.000 0.483 55 A N 4.437 127.269 122.820 0.020 0.000 2.292 55 A HA 0.713 5.033 4.320 0.001 0.000 0.319 55 A C -0.740 176.742 177.584 -0.170 0.000 1.206 55 A CA -0.623 51.312 52.037 -0.170 0.000 0.835 55 A CB 0.274 19.220 19.000 -0.089 0.000 1.164 55 A HN 0.845 8.995 8.150 -0.000 0.000 0.505 56 L N 3.835 124.908 121.223 -0.249 0.000 2.371 56 L HA 0.288 4.628 4.340 0.001 0.000 0.262 56 L C 1.275 177.986 176.870 -0.265 0.000 1.054 56 L CA -0.369 54.353 54.840 -0.196 0.000 0.924 56 L CB 0.753 42.712 42.059 -0.166 0.000 1.295 56 L HN 0.988 9.218 8.230 -0.000 0.000 0.441 57 E N 0.539 120.617 120.200 -0.203 0.000 2.299 57 E HA -0.020 4.331 4.350 0.001 0.000 0.193 57 E C 0.629 177.118 176.600 -0.184 0.000 0.998 57 E CA 0.300 56.590 56.400 -0.184 0.000 0.851 57 E CB 0.312 29.947 29.700 -0.109 0.000 0.795 57 E HN 0.503 8.863 8.360 -0.000 0.000 0.492 58 S N -0.122 115.472 115.700 -0.176 0.000 2.718 58 S HA 0.438 4.909 4.470 0.001 0.000 0.300 58 S C 0.896 175.368 174.600 -0.214 0.000 1.117 58 S CA -0.707 57.396 58.200 -0.162 0.000 1.002 58 S CB 2.638 65.775 63.200 -0.104 0.000 1.092 58 S HN 0.122 8.432 8.310 -0.000 0.000 0.542 59 R N 0.087 120.479 120.500 -0.180 0.000 2.092 59 R HA -0.025 4.315 4.340 0.001 0.000 0.231 59 R C 2.222 178.434 176.300 -0.147 0.000 1.119 59 R CA 1.347 57.330 56.100 -0.194 0.000 0.970 59 R CB -1.032 29.186 30.300 -0.136 0.000 0.864 59 R HN 0.822 9.092 8.270 -0.000 0.000 0.440 60 A N 1.244 124.004 122.820 -0.100 0.000 1.883 60 A HA -0.160 4.161 4.320 0.001 0.000 0.217 60 A C 2.165 179.717 177.584 -0.053 0.000 1.186 60 A CA 1.361 53.361 52.037 -0.062 0.000 0.624 60 A CB -0.592 18.382 19.000 -0.044 0.000 0.822 60 A HN 0.356 8.506 8.150 -0.000 0.000 0.444 61 L N -1.098 120.083 121.223 -0.070 0.000 2.141 61 L HA -0.166 4.175 4.340 0.001 0.000 0.209 61 L C 2.546 179.398 176.870 -0.031 0.000 1.094 61 L CA 1.521 56.338 54.840 -0.038 0.000 0.763 61 L CB -0.336 41.688 42.059 -0.059 0.000 0.908 61 L HN 0.339 8.569 8.230 -0.000 0.000 0.437 62 K N -0.323 119.983 120.400 -0.157 0.000 2.057 62 K HA -0.145 4.175 4.320 0.001 0.000 0.206 62 K C 2.104 178.702 176.600 -0.003 0.000 1.050 62 K CA 1.061 57.217 56.287 -0.218 0.000 0.935 62 K CB -0.023 32.074 32.500 -0.672 0.000 0.715 62 K HN 0.233 8.483 8.250 -0.000 0.000 0.439 63 E N 0.583 120.757 120.200 -0.042 0.000 2.031 63 E HA -0.202 4.148 4.350 0.001 0.000 0.193 63 E C 2.159 178.780 176.600 0.034 0.000 0.994 63 E CA 1.333 57.733 56.400 -0.000 0.000 0.800 63 E CB -0.213 29.473 29.700 -0.023 0.000 0.752 63 E HN 0.319 8.679 8.360 -0.000 0.000 0.447 64 A N 0.951 123.797 122.820 0.045 0.000 1.908 64 A HA -0.230 4.090 4.320 0.001 0.000 0.218 64 A C 2.112 179.754 177.584 0.097 0.000 1.181 64 A CA 1.670 53.745 52.037 0.064 0.000 0.627 64 A CB -0.871 18.173 19.000 0.073 0.000 0.818 64 A HN 0.383 8.533 8.150 -0.000 0.000 0.445 65 Y N 0.539 120.844 120.300 0.008 0.000 2.145 65 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 65 Y C 1.946 177.823 175.900 -0.038 0.000 1.145 65 Y CA 1.805 59.888 58.100 -0.029 0.000 1.148 65 Y CB -0.409 38.064 38.460 0.022 0.000 0.981 65 Y HN 0.207 8.487 8.280 -0.000 0.000 0.507 66 L N -0.181 121.001 121.223 -0.068 0.000 2.083 66 L HA -0.227 4.114 4.340 0.001 0.000 0.209 66 L C 2.701 179.477 176.870 -0.158 0.000 1.083 66 L CA 1.406 56.152 54.840 -0.157 0.000 0.752 66 L CB -0.535 41.542 42.059 0.029 0.000 0.899 66 L HN 0.192 8.422 8.230 -0.000 0.000 0.433 67 R N -0.186 120.265 120.500 -0.082 0.000 2.075 67 R HA -0.118 4.222 4.340 0.001 0.000 0.232 67 R C 2.420 178.672 176.300 -0.080 0.000 1.126 67 R CA 1.283 57.348 56.100 -0.059 0.000 0.963 67 R CB -0.356 29.934 30.300 -0.018 0.000 0.858 67 R HN 0.347 8.617 8.270 -0.000 0.000 0.435 68 A N 1.424 124.184 122.820 -0.099 0.000 1.883 68 A HA -0.147 4.174 4.320 0.001 0.000 0.217 68 A C 2.207 179.697 177.584 -0.155 0.000 1.186 68 A CA 1.154 53.146 52.037 -0.075 0.000 0.624 68 A CB -0.622 18.365 19.000 -0.021 0.000 0.822 68 A HN 0.186 8.336 8.150 -0.000 0.000 0.444 69 L N -0.308 120.715 121.223 -0.333 0.000 2.079 69 L HA -0.101 4.240 4.340 0.001 0.000 0.210 69 L C 2.028 178.802 176.870 -0.160 0.000 1.081 69 L CA 0.492 55.151 54.840 -0.302 0.000 0.752 69 L CB -1.368 40.434 42.059 -0.429 0.000 0.896 69 L HN 0.513 8.743 8.230 -0.000 0.000 0.433 73 Q N -0.469 119.309 119.800 -0.036 0.000 2.502 73 Q HA -0.129 4.211 4.340 0.001 0.000 0.273 73 Q C -0.060 175.912 176.000 -0.047 0.000 1.127 73 Q CA 0.670 56.452 55.803 -0.036 0.000 0.952 73 Q CB -2.090 26.635 28.738 -0.022 0.000 1.333 73 Q HN 0.256 8.526 8.270 -0.000 0.000 0.494 74 V N 1.688 121.561 119.914 -0.068 0.000 2.385 74 V HA 0.081 4.201 4.120 0.001 0.000 0.269 74 V C 1.476 177.518 176.094 -0.086 0.000 1.043 74 V CA -0.068 62.183 62.300 -0.082 0.000 0.906 74 V CB 1.542 33.297 31.823 -0.113 0.000 0.995 74 V HN 0.142 8.332 8.190 -0.000 0.000 0.467 75 E N 3.306 123.463 120.200 -0.072 0.000 2.170 75 E HA 0.213 4.564 4.350 0.001 0.000 0.191 75 E C 0.658 177.213 176.600 -0.075 0.000 0.981 75 E CA 0.824 57.185 56.400 -0.065 0.000 0.830 75 E CB 0.514 30.183 29.700 -0.051 0.000 0.775 75 E HN 0.743 9.103 8.360 -0.000 0.000 0.470 76 A N 0.439 123.207 122.820 -0.087 0.000 2.569 76 A HA 0.653 4.973 4.320 0.001 0.000 0.290 76 A C -0.465 177.044 177.584 -0.125 0.000 1.136 76 A CA -0.353 51.625 52.037 -0.098 0.000 0.710 76 A CB 1.579 20.527 19.000 -0.086 0.000 1.303 76 A HN 0.008 8.158 8.150 -0.000 0.000 0.413 80 D N 2.004 122.072 120.400 -0.554 0.000 2.689 80 D HA -0.222 4.418 4.640 0.001 0.000 0.237 80 D C -0.277 176.029 176.300 0.010 0.000 1.148 80 D CA 0.990 54.845 54.000 -0.243 0.000 0.656 80 D CB -0.540 40.270 40.800 0.016 0.000 1.050 80 D HN 0.721 9.091 8.370 -0.000 0.000 0.426 81 Y N 1.431 121.592 120.300 -0.232 0.000 2.526 81 Y HA 0.163 4.713 4.550 0.001 0.000 0.330 81 Y C 1.099 177.247 175.900 0.412 0.000 1.156 81 Y CA 0.309 58.450 58.100 0.067 0.000 1.419 81 Y CB 0.505 38.935 38.460 -0.051 0.000 1.250 81 Y HN 0.191 8.471 8.280 -0.000 0.000 0.540 82 R N 4.764 125.104 120.500 -0.266 0.000 2.680 82 R HA 0.431 4.771 4.340 0.001 0.000 0.269 82 R C -2.821 173.319 176.300 -0.265 0.000 1.026 82 R CA -1.953 54.135 56.100 -0.020 0.000 0.889 82 R CB 0.986 31.385 30.300 0.164 0.000 1.241 82 R HN 0.274 8.544 8.270 -0.000 0.000 0.463 83 P HA -0.119 4.301 4.420 -0.000 0.000 0.220 83 P C 0.597 177.869 177.300 -0.046 0.000 1.144 83 P CA 1.625 64.701 63.100 -0.040 0.000 0.800 83 P CB -0.135 31.596 31.700 0.051 0.000 0.772 84 G N -0.575 108.247 108.800 0.037 0.000 2.765 84 G HA2 -0.060 3.900 3.960 0.001 0.000 0.230 84 G HA3 -0.060 3.900 3.960 0.001 0.000 0.230 84 G C 0.882 175.806 174.900 0.040 0.000 1.238 84 G CA 0.258 45.444 45.100 0.143 0.000 0.854 84 G HN 0.073 8.363 8.290 -0.000 0.000 0.579 85 T N 2.152 116.791 114.554 0.142 0.000 2.995 85 T HA 0.054 4.405 4.350 0.001 0.000 0.216 85 T C 1.454 176.053 174.700 -0.168 0.000 1.000 85 T CA 1.507 63.619 62.100 0.019 0.000 2.118 85 T CB -0.533 68.379 68.868 0.073 0.000 1.401 85 T HN 1.011 9.251 8.240 -0.000 0.000 0.389 86 H N 1.833 120.895 119.070 -0.012 0.000 1.452 86 H HA -0.237 4.320 4.556 0.000 0.000 0.090 86 H C 0.187 175.511 175.328 -0.007 0.000 1.040 86 H CA 1.113 57.156 56.048 -0.009 0.000 1.901 86 H CB -1.071 28.685 29.762 -0.011 0.000 2.257 86 H HN 0.520 8.800 8.280 -0.000 0.000 0.961 87 R N 0.465 120.896 120.500 -0.115 0.000 2.922 87 R HA 0.838 5.178 4.340 0.001 0.000 0.256 87 R C -0.654 175.554 176.300 -0.154 0.000 1.138 87 R CA -0.434 55.592 56.100 -0.124 0.000 0.995 87 R CB 1.844 32.140 30.300 -0.007 0.000 1.226 87 R HN 0.828 9.098 8.270 -0.000 0.000 0.481 88 A N 1.764 124.545 122.820 -0.065 0.000 2.276 88 A HA 0.268 4.588 4.320 0.001 0.000 0.316 88 A C -0.797 176.787 177.584 0.001 0.000 1.229 88 A CA -0.697 51.333 52.037 -0.010 0.000 0.851 88 A CB 0.779 19.802 19.000 0.040 0.000 1.165 88 A HN 0.509 8.659 8.150 -0.000 0.000 0.513 89 Q N 2.300 122.102 119.800 0.003 0.000 2.331 89 Q HA 0.505 4.845 4.340 0.001 0.000 0.257 89 Q C -1.234 174.727 176.000 -0.066 0.000 0.957 89 Q CA -0.589 55.199 55.803 -0.025 0.000 0.923 89 Q CB 0.877 29.601 28.738 -0.024 0.000 1.212 89 Q HN 0.249 8.519 8.270 -0.000 0.000 0.443 90 V N 1.882 121.757 119.914 -0.065 0.000 2.378 90 V HA 0.732 4.852 4.120 0.001 0.000 0.288 90 V C -0.337 175.705 176.094 -0.087 0.000 1.016 90 V CA -0.818 61.430 62.300 -0.087 0.000 0.840 90 V CB 1.357 33.138 31.823 -0.070 0.000 0.994 90 V HN 0.900 9.090 8.190 -0.000 0.000 0.431 91 A N 5.954 128.706 122.820 -0.114 0.000 2.304 91 A HA 0.747 5.067 4.320 0.001 0.000 0.323 91 A C 0.122 177.651 177.584 -0.092 0.000 1.195 91 A CA -0.770 51.206 52.037 -0.101 0.000 0.826 91 A CB 0.731 19.652 19.000 -0.130 0.000 1.184 91 A HN 0.723 8.873 8.150 -0.000 0.000 0.496 92 R N 2.195 122.656 120.500 -0.065 0.000 2.491 92 R HA 0.125 4.466 4.340 0.001 0.000 0.283 92 R C 0.910 177.176 176.300 -0.055 0.000 1.072 92 R CA -0.255 55.811 56.100 -0.057 0.000 1.048 92 R CB 0.930 31.206 30.300 -0.040 0.000 0.983 92 R HN 0.540 8.810 8.270 -0.000 0.000 0.450 93 V N 3.462 123.338 119.914 -0.063 0.000 2.490 93 V HA -0.256 3.864 4.120 0.001 0.000 0.250 93 V C 2.556 178.632 176.094 -0.030 0.000 1.061 93 V CA 1.764 64.029 62.300 -0.058 0.000 1.064 93 V CB -0.497 31.276 31.823 -0.084 0.000 0.670 93 V HN 0.742 8.932 8.190 -0.000 0.000 0.461 94 K N 0.034 120.416 120.400 -0.029 0.000 2.032 94 K HA -0.237 4.084 4.320 0.001 0.000 0.209 94 K C 1.797 178.394 176.600 -0.004 0.000 1.048 94 K CA 2.051 58.327 56.287 -0.017 0.000 0.927 94 K CB -0.168 32.321 32.500 -0.019 0.000 0.712 94 K HN 0.484 8.734 8.250 -0.000 0.000 0.441 95 D N 0.591 120.987 120.400 -0.006 0.000 2.149 95 D HA -0.109 4.531 4.640 0.001 0.000 0.201 95 D C 1.983 178.301 176.300 0.030 0.000 0.972 95 D CA 0.792 54.796 54.000 0.006 0.000 0.835 95 D CB -0.060 40.738 40.800 -0.003 0.000 0.966 95 D HN 0.247 8.617 8.370 -0.000 0.000 0.476 96 L N 0.424 121.669 121.223 0.036 0.000 2.201 96 L HA -0.128 4.212 4.340 0.001 0.000 0.212 96 L C 2.197 179.143 176.870 0.127 0.000 1.105 96 L CA 0.192 55.096 54.840 0.107 0.000 0.775 96 L CB -0.128 41.994 42.059 0.104 0.000 0.913 96 L HN 0.055 8.285 8.230 -0.000 0.000 0.440 97 L N -0.165 121.098 121.223 0.067 0.000 2.131 97 L HA -0.202 4.138 4.340 0.001 0.000 0.210 97 L C 2.476 179.371 176.870 0.041 0.000 1.092 97 L CA 1.700 56.569 54.840 0.048 0.000 0.759 97 L CB -0.892 41.177 42.059 0.018 0.000 0.903 97 L HN 0.265 8.495 8.230 -0.000 0.000 0.435 98 E N -0.410 119.813 120.200 0.038 0.000 2.140 98 E HA -0.093 4.258 4.350 0.001 0.000 0.191 98 E C 2.049 178.673 176.600 0.040 0.000 0.973 98 E CA 0.658 57.075 56.400 0.029 0.000 0.829 98 E CB 0.168 29.880 29.700 0.020 0.000 0.781 98 E HN 0.437 8.797 8.360 -0.000 0.000 0.466 99 E N -0.086 120.152 120.200 0.064 0.000 2.058 99 E HA -0.169 4.181 4.350 0.001 0.000 0.194 99 E C 2.044 178.693 176.600 0.082 0.000 0.997 99 E CA 1.315 57.764 56.400 0.082 0.000 0.801 99 E CB -0.242 29.532 29.700 0.122 0.000 0.746 99 E HN 0.122 8.482 8.360 -0.000 0.000 0.450 100 V N 1.830 121.802 119.914 0.097 0.000 2.828 100 V HA -0.219 3.901 4.120 0.001 0.000 0.260 100 V C 1.873 177.957 176.094 -0.016 0.000 1.101 100 V CA 1.386 63.700 62.300 0.024 0.000 1.123 100 V CB -0.448 31.382 31.823 0.012 0.000 0.704 100 V HN 0.209 8.399 8.190 -0.000 0.000 0.493 101 R N 0.204 120.707 120.500 0.004 0.000 2.189 101 R HA -0.023 4.317 4.340 0.001 0.000 0.223 101 R C 2.016 178.309 176.300 -0.011 0.000 1.092 101 R CA 0.921 57.017 56.100 -0.007 0.000 0.989 101 R CB -0.500 29.801 30.300 0.002 0.000 0.876 101 R HN 0.551 8.821 8.270 -0.000 0.000 0.457 102 R N 0.056 120.553 120.500 -0.004 0.000 2.317 102 R HA 0.227 4.568 4.340 0.001 0.000 0.208 102 R C 0.693 176.979 176.300 -0.022 0.000 0.914 102 R CA 0.117 56.214 56.100 -0.006 0.000 1.060 102 R CB 0.437 30.743 30.300 0.010 0.000 1.015 102 R HN 0.019 8.289 8.270 -0.000 0.000 0.498 103 A N 0.000 122.792 122.820 -0.047 0.000 2.254 103 A HA 0.000 4.320 4.320 0.001 0.000 0.244 103 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 103 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 103 A HN 0.000 8.150 8.150 -0.000 0.000 0.486