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 2e19_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPP LKNLLSLLKA YYALNAQPSA EELSKIADSV NLPLDVVKKW DATA SEQUENCE FEKMQAGQIS VQSS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.630 116.330 115.700 0.000 0.000 2.465 2 S HA 0.089 4.559 4.470 0.001 0.000 0.280 2 S C -0.322 174.278 174.600 0.001 0.000 1.232 2 S CA 0.236 58.436 58.200 0.001 0.000 1.066 2 S CB 0.282 63.483 63.200 0.001 0.000 0.929 2 S HN -0.160 8.150 8.310 0.001 0.000 0.494 3 S N 4.481 120.181 115.700 0.000 0.000 2.526 3 S HA 0.167 4.637 4.470 0.000 0.000 0.293 3 S C -0.319 174.282 174.600 0.000 0.000 1.092 3 S CA 0.187 58.388 58.200 0.000 0.000 0.980 3 S CB 0.770 63.970 63.200 -0.000 0.000 1.048 3 S HN 0.074 8.384 8.310 0.000 0.000 0.483 4 G N 4.083 112.884 108.800 0.001 0.000 2.603 4 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 4 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 4 G C -1.566 173.335 174.900 0.001 0.000 1.286 4 G CA -0.761 44.339 45.100 0.001 0.000 0.871 4 G HN 0.056 8.347 8.290 0.001 0.000 0.568 5 S N 0.115 115.816 115.700 0.001 0.000 2.605 5 S HA 0.204 4.675 4.470 0.002 0.000 0.308 5 S C -0.429 174.172 174.600 0.002 0.000 1.113 5 S CA -0.405 57.796 58.200 0.002 0.000 1.049 5 S CB 2.327 65.528 63.200 0.001 0.000 1.001 5 S HN -0.029 8.282 8.310 0.001 0.000 0.480 6 S N 4.300 120.001 115.700 0.002 0.000 3.361 6 S HA -0.254 4.218 4.470 0.003 0.000 0.396 6 S C 0.384 174.986 174.600 0.003 0.000 1.165 6 S CA 0.790 58.991 58.200 0.003 0.000 1.192 6 S CB 0.341 63.543 63.200 0.003 0.000 0.843 6 S HN 0.438 8.749 8.310 0.002 0.000 0.528 7 G N 5.270 114.071 108.800 0.003 0.000 2.443 7 G HA2 0.096 4.057 3.960 0.002 0.000 0.188 7 G HA3 0.096 4.057 3.960 0.002 0.000 0.188 7 G C -1.359 173.543 174.900 0.003 0.000 1.654 7 G CA 0.097 45.198 45.100 0.003 0.000 0.685 7 G HN 0.172 8.464 8.290 0.003 0.000 0.694 8 Q N 0.001 119.803 119.800 0.003 0.000 2.433 8 Q HA 0.486 4.829 4.340 0.004 0.000 0.279 8 Q C -2.283 173.720 176.000 0.005 0.000 1.105 8 Q CA -2.308 53.497 55.803 0.004 0.000 0.815 8 Q CB 1.804 30.544 28.738 0.004 0.000 1.403 8 Q HN 0.007 8.279 8.270 0.003 0.000 0.435 9 P HA 0.214 4.640 4.420 0.009 0.000 0.273 9 P C -1.717 175.587 177.300 0.007 0.000 1.250 9 P CA -1.122 61.983 63.100 0.009 0.000 0.793 9 P CB -0.488 31.219 31.700 0.013 0.000 1.011 10 P HA 0.015 4.435 4.420 0.001 0.000 0.275 10 P C -0.911 176.392 177.300 0.005 0.000 1.270 10 P CA -0.566 62.535 63.100 0.002 0.000 0.791 10 P CB 0.776 32.474 31.700 -0.003 0.000 1.089 11 L N 0.716 121.940 121.223 0.002 0.000 2.331 11 L HA 0.146 4.489 4.340 0.006 0.000 0.278 11 L C 1.142 178.016 176.870 0.006 0.000 1.106 11 L CA -0.487 54.356 54.840 0.004 0.000 0.824 11 L CB 1.758 43.817 42.059 0.001 0.000 1.142 11 L HN -0.033 8.196 8.230 -0.002 0.000 0.443 12 K N 6.645 127.054 120.400 0.013 0.000 2.163 12 K HA -0.520 3.819 4.320 0.032 0.000 0.210 12 K C 1.144 177.754 176.600 0.016 0.000 1.048 12 K CA 3.086 59.387 56.287 0.022 0.000 0.928 12 K CB -1.218 31.296 32.500 0.024 0.000 0.716 12 K HN 0.616 8.873 8.250 0.013 0.000 0.459 13 N N -1.337 117.367 118.700 0.007 0.000 2.060 13 N HA -0.323 4.420 4.740 0.004 0.000 0.195 13 N C 2.352 177.854 175.510 -0.013 0.000 1.028 13 N CA 2.272 55.322 53.050 -0.000 0.000 0.861 13 N CB -0.726 37.760 38.487 -0.003 0.000 1.029 13 N HN -0.222 8.136 8.380 0.007 0.026 0.428 14 L N 0.230 121.441 121.223 -0.020 0.000 1.976 14 L HA -0.399 3.916 4.340 -0.042 0.000 0.223 14 L C 1.522 178.344 176.870 -0.080 0.000 1.081 14 L CA 3.656 58.470 54.840 -0.044 0.000 0.784 14 L CB -0.218 41.816 42.059 -0.041 0.000 0.896 14 L HN 0.197 8.328 8.230 -0.012 0.092 0.438 15 L N -4.046 117.134 121.223 -0.071 0.000 2.054 15 L HA -0.592 3.578 4.340 -0.284 0.000 0.220 15 L C 2.205 178.996 176.870 -0.132 0.000 1.081 15 L CA 3.321 58.089 54.840 -0.119 0.000 0.780 15 L CB -0.989 41.113 42.059 0.072 0.000 0.893 15 L HN -0.408 7.803 8.230 -0.030 0.000 0.438 16 S N -1.051 114.625 115.700 -0.041 0.000 2.381 16 S HA -0.451 4.027 4.470 0.014 0.000 0.230 16 S C 2.186 176.749 174.600 -0.063 0.000 1.052 16 S CA 3.170 61.356 58.200 -0.023 0.000 1.068 16 S CB -0.317 62.878 63.200 -0.007 0.000 0.918 16 S HN -0.549 7.660 8.310 -0.016 0.092 0.448 17 L N -0.443 120.734 121.223 -0.077 0.000 2.051 17 L HA -0.377 3.937 4.340 -0.044 0.000 0.214 17 L C 2.070 178.904 176.870 -0.060 0.000 1.076 17 L CA 2.728 57.533 54.840 -0.060 0.000 0.758 17 L CB -0.214 41.818 42.059 -0.045 0.000 0.890 17 L HN 0.100 8.189 8.230 -0.072 0.098 0.433 18 L N -2.312 118.775 121.223 -0.226 0.000 2.023 18 L HA -0.440 3.838 4.340 -0.103 0.000 0.205 18 L C 2.128 178.840 176.870 -0.264 0.000 1.073 18 L CA 2.535 57.138 54.840 -0.395 0.000 0.745 18 L CB -0.298 41.066 42.059 -1.158 0.000 0.900 18 L HN -0.097 7.850 8.230 -0.292 0.108 0.435 19 K N -1.678 118.583 120.400 -0.232 0.000 2.163 19 K HA -0.503 4.033 4.320 0.360 0.000 0.210 19 K C 2.271 178.955 176.600 0.140 0.000 1.048 19 K CA 3.334 59.698 56.287 0.129 0.000 0.928 19 K CB -0.880 31.726 32.500 0.177 0.000 0.716 19 K HN -0.265 7.801 8.250 -0.306 0.000 0.459 20 A N -0.740 122.090 122.820 0.015 0.000 1.869 20 A HA -0.396 3.891 4.320 -0.054 0.000 0.218 20 A C 1.831 179.379 177.584 -0.060 0.000 1.203 20 A CA 3.124 55.111 52.037 -0.083 0.000 0.638 20 A CB -0.639 18.213 19.000 -0.247 0.000 0.831 20 A HN -0.631 7.474 8.150 -0.026 0.029 0.450 21 Y N -2.444 117.899 120.300 0.073 0.000 2.070 21 Y HA -0.433 4.173 4.550 0.094 0.000 0.279 21 Y C 1.943 177.985 175.900 0.236 0.000 1.134 21 Y CA 3.717 61.900 58.100 0.137 0.000 1.113 21 Y CB -0.456 38.106 38.460 0.170 0.000 0.981 21 Y HN -0.559 7.801 8.280 0.132 0.000 0.487 22 Y N 0.872 121.431 120.300 0.431 0.000 2.264 22 Y HA -0.505 4.674 4.550 0.610 -0.264 0.282 22 Y C 1.712 177.792 175.900 0.300 0.000 1.204 22 Y CA 2.473 60.872 58.100 0.498 0.000 1.228 22 Y CB -0.525 38.324 38.460 0.650 0.000 0.971 22 Y HN -0.589 8.063 8.280 0.621 0.000 0.538 23 A N -1.812 121.068 122.820 0.099 0.000 1.903 23 A HA -0.328 3.920 4.320 -0.120 0.000 0.219 23 A C 0.949 178.476 177.584 -0.095 0.000 1.191 23 A CA 2.624 54.632 52.037 -0.050 0.000 0.638 23 A CB -0.089 18.915 19.000 0.007 0.000 0.823 23 A HN -0.367 7.764 8.150 0.224 0.154 0.451 24 L N -8.746 112.469 121.223 -0.014 0.000 2.316 24 L HA 0.182 4.499 4.340 -0.038 0.000 0.207 24 L C 0.587 177.462 176.870 0.008 0.000 1.070 24 L CA 0.841 55.675 54.840 -0.010 0.000 0.820 24 L CB 0.525 42.593 42.059 0.017 0.000 0.992 24 L HN -0.329 7.838 8.230 0.046 0.091 0.466 25 N N 0.423 119.173 118.700 0.083 0.000 2.645 25 N HA 0.075 4.851 4.740 0.061 0.000 0.233 25 N C 0.100 175.710 175.510 0.167 0.000 1.058 25 N CA -1.355 51.763 53.050 0.112 0.000 0.942 25 N CB 0.369 38.947 38.487 0.152 0.000 1.210 25 N HN -0.355 8.110 8.380 0.141 0.000 0.512 26 A N 4.349 127.206 122.820 0.062 0.000 1.865 26 A HA -0.201 4.074 4.320 -0.076 0.000 0.217 26 A C -0.713 177.088 177.584 0.362 0.000 1.191 26 A CA 2.627 54.747 52.037 0.137 0.000 0.623 26 A CB 0.482 19.516 19.000 0.056 0.000 0.826 26 A HN -0.146 8.012 8.150 0.014 0.000 0.444 27 Q N -3.621 116.266 119.800 0.145 0.000 2.932 27 Q HA 0.364 4.730 4.340 0.044 0.000 0.248 27 Q C -2.906 173.043 176.000 -0.084 0.000 0.982 27 Q CA -3.342 52.485 55.803 0.039 0.000 0.730 27 Q CB -0.590 28.174 28.738 0.044 0.000 1.249 27 Q HN -0.295 8.028 8.270 0.088 0.000 0.476 28 P HA 0.070 4.469 4.420 -0.120 -0.051 0.271 28 P C -0.388 176.772 177.300 -0.234 0.000 1.216 28 P CA -0.091 62.865 63.100 -0.239 0.000 0.771 28 P CB 0.389 31.873 31.700 -0.360 0.000 0.864 29 S N 2.691 118.312 115.700 -0.132 0.000 2.633 29 S HA -0.086 4.327 4.470 -0.095 0.000 0.257 29 S C 1.226 175.765 174.600 -0.102 0.000 1.265 29 S CA -0.149 57.992 58.200 -0.098 0.000 0.980 29 S CB 1.003 64.168 63.200 -0.058 0.000 1.017 29 S HN -0.178 8.072 8.310 -0.099 0.000 0.577 30 A N 1.497 124.277 122.820 -0.067 0.000 1.851 30 A HA -0.293 3.994 4.320 -0.056 0.000 0.216 30 A C 2.042 179.596 177.584 -0.051 0.000 1.195 30 A CA 3.486 55.492 52.037 -0.052 0.000 0.622 30 A CB -1.070 17.911 19.000 -0.032 0.000 0.831 30 A HN 0.623 8.741 8.150 -0.054 0.000 0.444 31 E N -2.978 117.197 120.200 -0.042 0.000 2.136 31 E HA -0.366 3.966 4.350 -0.030 0.000 0.202 31 E C 2.923 179.494 176.600 -0.047 0.000 1.019 31 E CA 3.354 59.732 56.400 -0.036 0.000 0.819 31 E CB -0.842 28.841 29.700 -0.027 0.000 0.739 31 E HN 0.503 8.841 8.360 -0.037 0.000 0.458 32 E N -1.124 119.038 120.200 -0.063 0.000 2.076 32 E HA -0.143 4.168 4.350 -0.065 0.000 0.190 32 E C 2.371 178.904 176.600 -0.111 0.000 0.979 32 E CA 1.607 57.958 56.400 -0.081 0.000 0.807 32 E CB -0.155 29.496 29.700 -0.082 0.000 0.761 32 E HN -0.461 7.846 8.360 -0.066 0.014 0.454 33 L N 0.216 121.371 121.223 -0.113 0.000 1.956 33 L HA -0.457 3.837 4.340 -0.075 0.000 0.216 33 L C 2.208 179.045 176.870 -0.056 0.000 1.073 33 L CA 3.615 58.407 54.840 -0.081 0.000 0.762 33 L CB -0.291 41.730 42.059 -0.063 0.000 0.889 33 L HN 0.504 8.486 8.230 -0.116 0.178 0.433 34 S N -2.738 112.935 115.700 -0.045 0.000 2.380 34 S HA -0.468 3.988 4.470 -0.024 0.000 0.229 34 S C 1.811 176.379 174.600 -0.052 0.000 1.043 34 S CA 3.546 61.724 58.200 -0.036 0.000 1.038 34 S CB -0.511 62.673 63.200 -0.027 0.000 0.872 34 S HN -0.019 8.264 8.310 -0.045 0.000 0.456 35 K N 1.004 121.363 120.400 -0.070 0.000 1.973 35 K HA -0.252 4.036 4.320 -0.054 0.000 0.210 35 K C 2.504 179.022 176.600 -0.137 0.000 1.045 35 K CA 2.959 59.198 56.287 -0.080 0.000 0.937 35 K CB -0.012 32.445 32.500 -0.071 0.000 0.721 35 K HN -1.025 7.091 8.250 -0.069 0.092 0.438 36 I N -1.671 118.749 120.570 -0.251 0.000 2.300 36 I HA -0.523 3.243 4.170 -0.674 0.000 0.252 36 I C 1.721 177.688 176.117 -0.249 0.000 1.119 36 I CA 3.603 64.616 61.300 -0.477 0.000 1.384 36 I CB -0.313 37.313 38.000 -0.624 0.000 1.062 36 I HN 0.116 8.190 8.210 -0.226 0.000 0.426 37 A N -0.499 122.243 122.820 -0.131 0.000 1.845 37 A HA -0.407 3.866 4.320 -0.080 0.000 0.215 37 A C 1.720 179.271 177.584 -0.056 0.000 1.195 37 A CA 3.413 55.405 52.037 -0.074 0.000 0.616 37 A CB -0.956 18.021 19.000 -0.039 0.000 0.832 37 A HN 0.016 8.068 8.150 -0.115 0.029 0.443 38 D N -3.280 117.092 120.400 -0.046 0.000 2.280 38 D HA -0.272 4.356 4.640 -0.020 0.000 0.206 38 D C 1.328 177.619 176.300 -0.015 0.000 0.988 38 D CA 2.774 56.758 54.000 -0.026 0.000 0.886 38 D CB -0.423 40.365 40.800 -0.020 0.000 0.914 38 D HN -0.438 7.900 8.370 -0.052 0.000 0.473 39 S N -0.726 114.963 115.700 -0.020 0.000 2.371 39 S HA -0.138 4.351 4.470 0.031 0.000 0.221 39 S C 0.949 175.561 174.600 0.020 0.000 1.036 39 S CA 2.308 60.522 58.200 0.023 0.000 0.965 39 S CB 0.405 63.655 63.200 0.083 0.000 0.845 39 S HN -0.644 7.456 8.310 -0.053 0.178 0.475 40 V N -2.659 117.250 119.914 -0.007 0.000 3.563 40 V HA 0.093 4.210 4.120 -0.005 0.000 0.299 40 V C 0.049 176.127 176.094 -0.027 0.000 1.290 40 V CA -0.231 62.057 62.300 -0.021 0.000 1.201 40 V CB 0.382 32.169 31.823 -0.060 0.000 1.045 40 V HN -0.613 7.478 8.190 -0.034 0.079 0.425 41 N N -2.799 115.890 118.700 -0.019 0.000 2.708 41 N HA -0.412 4.320 4.740 -0.013 0.000 0.249 41 N C -1.731 173.767 175.510 -0.020 0.000 1.097 41 N CA 1.507 54.548 53.050 -0.016 0.000 0.710 41 N CB -1.043 37.437 38.487 -0.012 0.000 1.032 41 N HN -0.307 7.857 8.380 -0.014 0.207 0.551 42 L N -2.168 119.039 121.223 -0.028 0.000 2.323 42 L HA 0.505 4.834 4.340 -0.019 0.000 0.265 42 L C -2.040 174.819 176.870 -0.018 0.000 1.012 42 L CA -2.893 51.932 54.840 -0.026 0.000 0.820 42 L CB 2.042 44.077 42.059 -0.041 0.000 1.334 42 L HN -0.440 7.746 8.230 -0.033 0.024 0.427 43 P HA 0.063 4.481 4.420 -0.004 0.000 0.282 43 P C 0.289 177.593 177.300 0.007 0.000 1.286 43 P CA -0.851 62.249 63.100 -0.001 0.000 0.777 43 P CB 1.070 32.773 31.700 0.005 0.000 1.184 44 L N -2.534 118.696 121.223 0.012 0.000 2.375 44 L HA -0.100 4.255 4.340 0.025 0.000 0.215 44 L C 0.764 177.660 176.870 0.044 0.000 1.108 44 L CA 2.446 57.300 54.840 0.023 0.000 0.830 44 L CB -0.085 41.981 42.059 0.011 0.000 0.959 44 L HN 0.083 8.318 8.230 0.008 0.000 0.457 45 D N -1.906 118.516 120.400 0.037 0.000 2.120 45 D HA -0.216 4.455 4.640 0.050 0.000 0.202 45 D C 1.807 178.144 176.300 0.061 0.000 0.972 45 D CA 3.141 57.168 54.000 0.045 0.000 0.837 45 D CB -1.234 39.584 40.800 0.030 0.000 0.989 45 D HN -0.045 8.308 8.370 0.025 0.033 0.469 46 V N -0.124 119.819 119.914 0.048 0.000 2.392 46 V HA -0.337 3.816 4.120 0.055 0.000 0.249 46 V C 1.617 177.758 176.094 0.080 0.000 1.059 46 V CA 2.710 65.041 62.300 0.051 0.000 1.051 46 V CB -0.422 31.415 31.823 0.023 0.000 0.658 46 V HN -0.079 8.131 8.190 0.034 0.000 0.455 47 V N -1.105 118.860 119.914 0.083 0.000 2.488 47 V HA -0.515 3.627 4.120 0.036 0.000 0.246 47 V C 1.481 177.773 176.094 0.329 0.000 1.046 47 V CA 4.066 66.445 62.300 0.132 0.000 1.053 47 V CB -0.397 31.501 31.823 0.124 0.000 0.679 47 V HN -0.783 7.430 8.190 0.065 0.017 0.458 48 K N 0.296 120.851 120.400 0.258 0.000 2.032 48 K HA -0.450 4.082 4.320 0.353 0.000 0.209 48 K C 2.248 179.002 176.600 0.257 0.000 1.048 48 K CA 4.095 60.542 56.287 0.266 0.000 0.927 48 K CB -0.350 32.229 32.500 0.132 0.000 0.712 48 K HN -0.548 7.723 8.250 0.167 0.079 0.441 49 K N -0.333 120.171 120.400 0.174 0.000 1.987 49 K HA -0.295 4.077 4.320 0.086 0.000 0.216 49 K C 1.874 178.551 176.600 0.128 0.000 1.051 49 K CA 3.714 60.073 56.287 0.120 0.000 0.942 49 K CB -0.392 32.159 32.500 0.085 0.000 0.722 49 K HN -0.446 7.893 8.250 0.148 0.000 0.444 50 W N -0.193 121.071 121.300 -0.061 0.000 2.290 50 W HA -0.504 4.070 4.660 -0.143 0.000 0.323 50 W C 1.946 178.338 176.519 -0.211 0.000 1.260 50 W CA 3.482 60.724 57.345 -0.172 0.000 1.266 50 W CB -0.095 29.198 29.460 -0.278 0.000 1.149 50 W HN -0.777 7.566 8.180 0.271 0.000 0.482 51 F N -2.897 117.232 119.950 0.299 0.000 2.069 51 F HA -0.620 3.810 4.527 -0.161 0.000 0.298 51 F C 2.499 178.186 175.800 -0.187 0.000 1.113 51 F CA 4.801 62.830 58.000 0.048 0.000 1.214 51 F CB -0.563 38.562 39.000 0.208 0.000 0.978 51 F HN -0.368 8.248 8.300 0.522 -0.003 0.474 52 E N -1.528 118.745 120.200 0.123 0.000 2.160 52 E HA -0.445 3.926 4.350 0.034 0.000 0.195 52 E C 2.703 179.248 176.600 -0.092 0.000 0.991 52 E CA 3.174 59.586 56.400 0.019 0.000 0.810 52 E CB -0.357 29.365 29.700 0.037 0.000 0.742 52 E HN -0.130 8.363 8.360 0.221 0.000 0.466 53 K N -1.118 119.172 120.400 -0.184 0.000 2.076 53 K HA -0.181 4.040 4.320 -0.164 0.000 0.204 53 K C 2.189 178.566 176.600 -0.371 0.000 1.051 53 K CA 2.245 58.380 56.287 -0.253 0.000 0.949 53 K CB -0.181 32.153 32.500 -0.277 0.000 0.726 53 K HN 0.093 8.116 8.250 -0.170 0.126 0.443 54 M N 1.871 121.082 119.600 -0.649 0.000 2.077 54 M HA -0.386 3.732 4.480 -0.604 0.000 0.261 54 M C 1.713 177.791 176.300 -0.371 0.000 1.070 54 M CA 3.141 58.001 55.300 -0.733 0.000 1.125 54 M CB -0.089 31.616 32.600 -1.493 0.000 1.339 54 M HN 0.253 7.888 8.290 -0.794 0.179 0.409 55 Q N -2.353 117.289 119.800 -0.263 0.000 2.197 55 Q HA -0.341 4.036 4.340 0.062 0.000 0.207 55 Q C 2.101 178.079 176.000 -0.037 0.000 0.984 55 Q CA 2.707 58.487 55.803 -0.037 0.000 0.869 55 Q CB -0.049 28.713 28.738 0.040 0.000 0.906 55 Q HN 0.148 8.222 8.270 -0.327 0.000 0.426 56 A N -3.779 118.991 122.820 -0.083 0.000 2.021 56 A HA 0.062 4.362 4.320 -0.032 0.000 0.216 56 A C -0.137 177.409 177.584 -0.064 0.000 1.163 56 A CA 0.343 52.344 52.037 -0.060 0.000 0.676 56 A CB 0.598 19.559 19.000 -0.065 0.000 0.818 56 A HN -0.398 7.554 8.150 -0.131 0.120 0.453 57 G N -2.807 105.932 108.800 -0.102 0.000 2.226 57 G HA2 -0.262 3.686 3.960 -0.090 0.000 0.176 57 G HA3 -0.262 3.666 3.960 -0.054 0.000 0.176 57 G C -0.032 174.809 174.900 -0.100 0.000 1.042 57 G CA -0.261 44.788 45.100 -0.086 0.000 0.732 57 G HN -0.415 7.658 8.290 -0.152 0.126 0.494 58 Q N -0.946 118.766 119.800 -0.147 0.000 2.387 58 Q HA 0.018 4.302 4.340 -0.093 0.000 0.208 58 Q C 1.776 177.683 176.000 -0.154 0.000 0.935 58 Q CA 0.953 56.677 55.803 -0.132 0.000 0.891 58 Q CB 0.740 29.399 28.738 -0.132 0.000 1.007 58 Q HN 0.415 8.465 8.270 -0.196 0.102 0.548 59 I N -0.762 119.656 120.570 -0.253 0.000 2.194 59 I HA -0.328 3.723 4.170 -0.199 0.000 0.246 59 I C 0.676 176.710 176.117 -0.138 0.000 1.093 59 I CA 2.449 63.595 61.300 -0.257 0.000 1.355 59 I CB -0.115 37.575 38.000 -0.516 0.000 1.046 59 I HN -0.749 7.262 8.210 -0.332 0.000 0.413 60 S N -4.270 111.355 115.700 -0.124 0.000 2.652 60 S HA 0.054 4.500 4.470 -0.041 0.000 0.273 60 S C 0.266 174.841 174.600 -0.041 0.000 1.172 60 S CA -0.841 57.326 58.200 -0.055 0.000 1.009 60 S CB 0.743 63.932 63.200 -0.018 0.000 1.094 60 S HN -0.645 7.557 8.310 -0.164 0.009 0.471 61 V N 7.550 127.446 119.914 -0.029 0.000 2.546 61 V HA -0.285 3.818 4.120 -0.028 0.000 0.254 61 V C -0.007 176.084 176.094 -0.006 0.000 1.076 61 V CA 1.546 63.834 62.300 -0.020 0.000 1.087 61 V CB 0.293 32.107 31.823 -0.014 0.000 0.674 61 V HN 0.601 8.775 8.190 -0.028 0.000 0.470 62 Q N 0.433 120.235 119.800 0.003 0.000 2.569 62 Q HA 0.121 4.469 4.340 0.014 0.000 0.226 62 Q C -1.213 174.807 176.000 0.033 0.000 1.136 62 Q CA -0.637 55.175 55.803 0.016 0.000 0.947 62 Q CB -0.225 28.524 28.738 0.018 0.000 1.218 62 Q HN -0.489 7.744 8.270 0.001 0.037 0.547 63 S N 3.150 118.874 115.700 0.040 0.000 2.593 63 S HA 0.225 4.758 4.470 0.104 0.000 0.297 63 S C -0.928 173.713 174.600 0.069 0.000 1.112 63 S CA -0.707 57.540 58.200 0.079 0.000 1.043 63 S CB 1.393 64.648 63.200 0.092 0.000 1.054 63 S HN 0.026 8.353 8.310 0.028 0.000 0.516 64 S N 0.000 115.746 115.700 0.077 0.000 2.498 64 S HA 0.000 4.487 4.470 0.028 0.000 0.327 64 S CA 0.000 58.218 58.200 0.030 0.000 1.107 64 S CB 0.000 63.212 63.200 0.019 0.000 0.593 64 S HN 0.000 8.380 8.310 0.117 0.000 0.517