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 1cno_1_G DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAAA 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 G N 1.837 110.646 108.800 0.015 0.000 2.588 2 G HA2 0.364 4.324 3.960 0.000 0.000 0.239 2 G HA3 0.364 4.324 3.960 0.000 0.000 0.239 2 G C -1.335 173.578 174.900 0.020 0.000 1.275 2 G CA -0.199 44.914 45.100 0.021 0.000 1.181 2 G HN 0.895 9.185 8.290 -0.000 0.000 0.595 3 D N 2.639 123.048 120.400 0.015 0.000 2.317 3 D HA 0.337 4.977 4.640 0.000 0.000 0.234 3 D C 1.696 178.005 176.300 0.015 0.000 1.112 3 D CA -0.622 53.383 54.000 0.009 0.000 0.840 3 D CB 1.107 41.905 40.800 -0.004 0.000 1.078 3 D HN 0.257 8.627 8.370 -0.000 0.000 0.486 4 I N 3.174 123.762 120.570 0.031 0.000 2.127 4 I HA -0.303 3.867 4.170 0.000 0.000 0.241 4 I C 2.044 178.167 176.117 0.012 0.000 1.075 4 I CA 1.225 62.565 61.300 0.065 0.000 1.334 4 I CB -0.026 38.021 38.000 0.078 0.000 1.040 4 I HN 0.498 8.708 8.210 -0.000 0.000 0.405 5 E N 1.015 121.203 120.200 -0.020 0.000 2.110 5 E HA -0.192 4.158 4.350 0.000 0.000 0.193 5 E C 2.301 178.829 176.600 -0.120 0.000 0.988 5 E CA 1.268 57.627 56.400 -0.070 0.000 0.804 5 E CB -0.253 29.420 29.700 -0.045 0.000 0.745 5 E HN 0.534 8.894 8.360 -0.000 0.000 0.458 6 A N 1.363 124.133 122.820 -0.085 0.000 1.930 6 A HA -0.052 4.268 4.320 0.000 0.000 0.217 6 A C 2.446 179.949 177.584 -0.135 0.000 1.175 6 A CA 1.539 53.522 52.037 -0.090 0.000 0.627 6 A CB -1.074 17.895 19.000 -0.050 0.000 0.815 6 A HN 0.347 8.497 8.150 -0.000 0.000 0.443 7 G N -0.237 108.483 108.800 -0.133 0.000 2.418 7 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 7 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 7 G C 1.639 176.236 174.900 -0.506 0.000 1.158 7 G CA 1.212 46.212 45.100 -0.165 0.000 0.771 7 G HN 0.588 8.878 8.290 -0.000 0.000 0.545 8 K N 0.553 120.468 120.400 -0.808 0.000 2.057 8 K HA 0.019 4.340 4.320 0.000 0.000 0.207 8 K C 2.771 178.985 176.600 -0.643 0.000 1.049 8 K CA 1.353 56.833 56.287 -1.346 0.000 0.931 8 K CB -0.323 31.645 32.500 -0.888 0.000 0.714 8 K HN 0.204 8.454 8.250 -0.000 0.000 0.440 9 A N 1.364 123.968 122.820 -0.361 0.000 1.877 9 A HA -0.187 4.134 4.320 0.000 0.000 0.216 9 A C 2.036 179.516 177.584 -0.174 0.000 1.186 9 A CA 1.938 53.848 52.037 -0.211 0.000 0.620 9 A CB -0.531 18.385 19.000 -0.140 0.000 0.822 9 A HN 0.309 8.459 8.150 -0.000 0.000 0.443 10 K N 0.430 120.731 120.400 -0.165 0.000 2.147 10 K HA 0.016 4.336 4.320 0.000 0.000 0.205 10 K C 1.718 178.268 176.600 -0.083 0.000 1.049 10 K CA 1.480 57.707 56.287 -0.100 0.000 0.936 10 K CB -0.581 31.876 32.500 -0.072 0.000 0.722 10 K HN 0.336 8.586 8.250 -0.000 0.000 0.446 11 A N 0.192 122.918 122.820 -0.156 0.000 2.225 11 A HA 0.035 4.355 4.320 0.000 0.000 0.215 11 A C 2.152 179.740 177.584 0.007 0.000 1.164 11 A CA 1.408 53.413 52.037 -0.053 0.000 0.710 11 A CB -0.814 18.060 19.000 -0.210 0.000 0.780 11 A HN 0.413 8.563 8.150 -0.000 0.000 0.473 12 A N 0.131 122.925 122.820 -0.044 0.000 1.940 12 A HA -0.094 4.226 4.320 0.000 0.000 0.219 12 A C 2.134 179.726 177.584 0.014 0.000 1.176 12 A CA 2.005 54.033 52.037 -0.015 0.000 0.631 12 A CB -1.099 17.880 19.000 -0.035 0.000 0.814 12 A HN 1.184 9.334 8.150 -0.000 0.000 0.446 13 V N -4.040 115.882 119.914 0.013 0.000 3.380 13 V HA -0.088 4.032 4.120 0.000 0.000 0.268 13 V C 1.754 177.867 176.094 0.033 0.000 1.168 13 V CA 1.291 63.599 62.300 0.014 0.000 1.156 13 V CB -1.470 30.355 31.823 0.003 0.000 0.785 13 V HN 0.556 8.746 8.190 -0.000 0.000 0.487 14 C N 0.274 119.627 119.300 0.088 0.000 2.700 14 C HA 0.560 5.020 4.460 0.000 0.000 0.297 14 C C 3.088 178.172 174.990 0.156 0.000 1.293 14 C CA 0.306 59.416 59.018 0.153 0.000 1.756 14 C CB -0.436 27.486 27.740 0.303 0.000 2.210 14 C HN 0.618 8.848 8.230 -0.000 0.000 0.553 15 A N 1.513 124.425 122.820 0.153 0.000 1.948 15 A HA -0.024 4.296 4.320 0.000 0.000 0.220 15 A C 2.333 179.958 177.584 0.067 0.000 1.177 15 A CA 2.127 54.249 52.037 0.143 0.000 0.636 15 A CB -0.822 18.250 19.000 0.120 0.000 0.815 15 A HN 0.594 8.744 8.150 -0.000 0.000 0.449 16 A N -1.725 121.106 122.820 0.018 0.000 2.024 16 A HA -0.122 4.198 4.320 0.000 0.000 0.220 16 A C 2.144 179.702 177.584 -0.044 0.000 1.164 16 A CA 1.815 53.850 52.037 -0.003 0.000 0.643 16 A CB -0.794 18.198 19.000 -0.014 0.000 0.806 16 A HN 0.620 8.770 8.150 -0.000 0.000 0.451 17 C N -2.990 116.204 119.300 -0.177 0.000 2.406 17 C HA 0.210 4.670 4.460 0.000 0.000 0.343 17 C C 2.056 176.820 174.990 -0.377 0.000 1.397 17 C CA 0.266 59.016 59.018 -0.447 0.000 2.069 17 C CB -0.828 26.295 27.740 -1.028 0.000 2.374 17 C HN 0.685 8.915 8.230 -0.000 0.000 0.545 18 H N 0.963 119.975 119.070 -0.097 0.000 2.539 18 H HA 0.287 4.843 4.556 0.000 0.000 0.267 18 H C 1.264 176.615 175.328 0.037 0.000 0.982 18 H CA 1.170 57.181 56.048 -0.061 0.000 1.146 18 H CB -0.368 29.272 29.762 -0.203 0.000 1.382 18 H HN 0.604 8.884 8.280 -0.000 0.000 0.577 19 G N 1.684 110.566 108.800 0.137 0.000 2.722 19 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 19 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 19 G C 0.922 175.939 174.900 0.195 0.000 1.282 19 G CA 0.075 45.260 45.100 0.142 0.000 0.817 19 G HN 0.467 8.757 8.290 -0.000 0.000 0.605 20 Q N 0.487 120.376 119.800 0.149 0.000 2.226 20 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 20 Q C 1.786 177.894 176.000 0.180 0.000 0.975 20 Q CA 1.998 57.893 55.803 0.153 0.000 0.866 20 Q CB -0.186 28.611 28.738 0.099 0.000 0.915 20 Q HN 0.818 9.088 8.270 -0.000 0.000 0.440 21 N N -0.278 118.515 118.700 0.154 0.000 2.299 21 N HA 0.123 4.863 4.740 0.000 0.000 0.187 21 N C 1.030 176.631 175.510 0.151 0.000 1.099 21 N CA 0.840 53.965 53.050 0.126 0.000 0.867 21 N CB 0.779 39.315 38.487 0.082 0.000 0.974 21 N HN 0.444 8.824 8.380 -0.000 0.000 0.477 22 G N -0.245 108.699 108.800 0.241 0.000 2.176 22 G HA2 -0.170 3.790 3.960 0.000 0.000 0.232 22 G HA3 -0.170 3.790 3.960 0.000 0.000 0.232 22 G C -0.574 174.398 174.900 0.120 0.000 0.986 22 G CA 0.052 45.302 45.100 0.250 0.000 0.643 22 G HN 0.241 8.531 8.290 -0.000 0.000 0.522 23 I N 2.816 123.454 120.570 0.114 0.000 2.330 23 I HA 0.418 4.588 4.170 0.000 0.000 0.289 23 I C 1.158 177.333 176.117 0.097 0.000 1.001 23 I CA -0.874 60.478 61.300 0.087 0.000 1.193 23 I CB 0.822 38.861 38.000 0.066 0.000 1.345 23 I HN 0.359 8.569 8.210 -0.000 0.000 0.461 24 S N 5.023 120.784 115.700 0.102 0.000 2.593 24 S HA 0.165 4.635 4.470 0.000 0.000 0.269 24 S C 0.654 175.301 174.600 0.078 0.000 1.334 24 S CA -0.311 57.953 58.200 0.107 0.000 1.015 24 S CB 1.872 65.156 63.200 0.141 0.000 0.912 24 S HN 0.626 8.936 8.310 -0.000 0.000 0.541 25 Q N 0.554 120.399 119.800 0.076 0.000 2.373 25 Q HA 0.299 4.639 4.340 0.000 0.000 0.210 25 Q C -0.207 175.800 176.000 0.012 0.000 0.913 25 Q CA 0.349 56.178 55.803 0.044 0.000 0.911 25 Q CB 0.334 29.100 28.738 0.046 0.000 1.040 25 Q HN 0.661 8.931 8.270 -0.000 0.000 0.521 26 V N 2.598 122.513 119.914 0.001 0.000 2.439 26 V HA 0.193 4.314 4.120 0.000 0.000 0.282 26 V C -1.681 174.337 176.094 -0.126 0.000 1.039 26 V CA -1.352 60.876 62.300 -0.121 0.000 0.913 26 V CB 1.423 33.049 31.823 -0.329 0.000 0.983 26 V HN 0.244 8.434 8.190 -0.000 0.000 0.460 27 P HA -0.116 4.304 4.420 -0.000 0.000 0.218 27 P C 1.073 178.323 177.300 -0.084 0.000 1.148 27 P CA 1.333 64.385 63.100 -0.081 0.000 0.822 27 P CB 0.090 31.749 31.700 -0.068 0.000 0.784 28 I N -5.838 114.624 120.570 -0.181 0.000 3.793 28 I HA 0.091 4.261 4.170 0.000 0.000 0.315 28 I C 0.142 176.281 176.117 0.037 0.000 1.275 28 I CA -0.145 61.094 61.300 -0.101 0.000 1.214 28 I CB -0.741 37.191 38.000 -0.112 0.000 1.018 28 I HN -0.239 7.971 8.210 -0.000 0.000 0.439 29 Y N 3.890 124.166 120.300 -0.039 0.000 2.341 29 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 29 Y C -2.262 173.642 175.900 0.006 0.000 0.997 29 Y CA -4.119 53.936 58.100 -0.075 0.000 1.149 29 Y CB 0.222 38.572 38.460 -0.183 0.000 1.171 29 Y HN -0.064 8.216 8.280 -0.000 0.000 0.494 30 P HA 0.106 4.526 4.420 -0.000 0.000 0.276 30 P C -0.487 176.940 177.300 0.211 0.000 1.244 30 P CA -0.406 62.811 63.100 0.196 0.000 0.801 30 P CB 0.998 32.804 31.700 0.177 0.000 1.006 31 N N 0.977 119.747 118.700 0.116 0.000 2.530 31 N HA 0.187 4.927 4.740 0.000 0.000 0.277 31 N C 0.833 176.344 175.510 0.001 0.000 1.168 31 N CA -0.203 52.891 53.050 0.073 0.000 0.979 31 N CB 0.627 39.146 38.487 0.054 0.000 1.141 31 N HN 0.385 8.765 8.380 -0.000 0.000 0.459 32 L N 0.102 121.269 121.223 -0.092 0.000 2.749 32 L HA 0.343 4.683 4.340 0.000 0.000 0.242 32 L C 0.708 177.550 176.870 -0.047 0.000 1.103 32 L CA -0.124 54.595 54.840 -0.200 0.000 0.906 32 L CB 0.083 41.728 42.059 -0.690 0.000 1.228 32 L HN 0.426 8.656 8.230 -0.000 0.000 0.517 33 A N 0.891 123.723 122.820 0.020 0.000 2.545 33 A HA 0.367 4.687 4.320 0.000 0.000 0.253 33 A C 1.482 179.080 177.584 0.022 0.000 1.074 33 A CA 0.871 52.935 52.037 0.046 0.000 0.760 33 A CB -0.488 18.538 19.000 0.043 0.000 1.005 33 A HN 0.627 8.777 8.150 -0.000 0.000 0.506 34 G N 1.086 109.894 108.800 0.012 0.000 2.166 34 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 34 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 34 G C 0.355 175.271 174.900 0.025 0.000 0.986 34 G CA 0.813 45.919 45.100 0.010 0.000 0.683 34 G HN 1.256 9.546 8.290 -0.000 0.000 0.527 35 Q N 0.803 120.628 119.800 0.042 0.000 2.394 35 Q HA 0.453 4.793 4.340 0.000 0.000 0.248 35 Q C 0.724 176.775 176.000 0.085 0.000 0.992 35 Q CA -0.128 55.717 55.803 0.070 0.000 0.888 35 Q CB 0.451 29.248 28.738 0.098 0.000 1.257 35 Q HN 0.256 8.526 8.270 -0.000 0.000 0.462 36 K N 2.884 123.348 120.400 0.106 0.000 2.472 36 K HA -0.124 4.196 4.320 0.000 0.000 0.280 36 K C 0.594 177.268 176.600 0.124 0.000 1.028 36 K CA 0.383 56.733 56.287 0.104 0.000 1.045 36 K CB 0.413 32.975 32.500 0.103 0.000 0.902 36 K HN 0.837 9.087 8.250 -0.000 0.000 0.478 37 E N 3.309 123.557 120.200 0.079 0.000 2.058 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 1.324 177.960 176.600 0.059 0.000 0.997 37 E CA 1.552 57.990 56.400 0.063 0.000 0.801 37 E CB 0.235 29.963 29.700 0.046 0.000 0.746 37 E HN 0.506 8.866 8.360 -0.000 0.000 0.450 38 Q N -0.941 118.900 119.800 0.068 0.000 2.170 38 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 38 Q C 1.950 177.994 176.000 0.074 0.000 0.976 38 Q CA 1.452 57.291 55.803 0.060 0.000 0.858 38 Q CB -0.191 28.583 28.738 0.060 0.000 0.907 38 Q HN 0.425 8.695 8.270 -0.000 0.000 0.433 39 Y N 1.010 121.313 120.300 0.004 0.000 2.220 39 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 39 Y C 1.719 177.621 175.900 0.004 0.000 1.129 39 Y CA 1.099 59.199 58.100 -0.000 0.000 1.161 39 Y CB -0.235 38.223 38.460 -0.003 0.000 0.997 39 Y HN -0.004 8.276 8.280 -0.000 0.000 0.522 40 L N -1.091 120.039 121.223 -0.154 0.000 2.042 40 L HA -0.250 4.090 4.340 0.000 0.000 0.210 40 L C 2.374 179.136 176.870 -0.180 0.000 1.076 40 L CA 1.326 56.041 54.840 -0.209 0.000 0.749 40 L CB -0.846 41.190 42.059 -0.039 0.000 0.893 40 L HN 0.114 8.344 8.230 -0.000 0.000 0.432 41 V N 0.007 119.864 119.914 -0.095 0.000 2.295 41 V HA -0.311 3.809 4.120 0.000 0.000 0.246 41 V C 2.762 178.799 176.094 -0.096 0.000 1.049 41 V CA 1.885 64.149 62.300 -0.060 0.000 1.024 41 V CB -0.958 30.853 31.823 -0.020 0.000 0.648 41 V HN 0.494 8.684 8.190 -0.000 0.000 0.447 42 A N 0.051 122.793 122.820 -0.130 0.000 1.883 42 A HA -0.161 4.159 4.320 0.000 0.000 0.217 42 A C 2.451 179.910 177.584 -0.208 0.000 1.186 42 A CA 2.354 54.312 52.037 -0.131 0.000 0.624 42 A CB -0.958 17.997 19.000 -0.075 0.000 0.822 42 A HN 0.586 8.736 8.150 -0.000 0.000 0.444 43 A N -0.369 122.218 122.820 -0.387 0.000 1.883 43 A HA -0.106 4.214 4.320 0.000 0.000 0.217 43 A C 2.218 179.712 177.584 -0.151 0.000 1.186 43 A CA 1.628 53.435 52.037 -0.385 0.000 0.624 43 A CB -0.715 17.963 19.000 -0.537 0.000 0.822 43 A HN 0.481 8.631 8.150 -0.000 0.000 0.444 44 L N -0.733 120.466 121.223 -0.041 0.000 2.042 44 L HA -0.234 4.106 4.340 0.000 0.000 0.210 44 L C 2.635 179.540 176.870 0.058 0.000 1.076 44 L CA 1.839 56.733 54.840 0.090 0.000 0.749 44 L CB -0.373 41.701 42.059 0.026 0.000 0.893 44 L HN 0.391 8.621 8.230 -0.000 0.000 0.432 45 K N -0.381 120.008 120.400 -0.017 0.000 2.148 45 K HA -0.124 4.196 4.320 0.000 0.000 0.204 45 K C 2.177 178.755 176.600 -0.037 0.000 1.050 45 K CA 1.208 57.484 56.287 -0.018 0.000 0.942 45 K CB -0.191 32.292 32.500 -0.029 0.000 0.724 45 K HN 0.296 8.546 8.250 -0.000 0.000 0.446 46 A N 0.710 123.464 122.820 -0.109 0.000 1.898 46 A HA -0.162 4.158 4.320 0.000 0.000 0.216 46 A C 1.837 179.327 177.584 -0.157 0.000 1.181 46 A CA 1.218 53.153 52.037 -0.170 0.000 0.620 46 A CB -0.651 18.183 19.000 -0.277 0.000 0.819 46 A HN 0.221 8.371 8.150 -0.000 0.000 0.442 47 Y N 0.071 120.352 120.300 -0.031 0.000 2.145 47 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 47 Y C 2.410 178.302 175.900 -0.014 0.000 1.145 47 Y CA 1.788 59.876 58.100 -0.019 0.000 1.148 47 Y CB -0.361 38.085 38.460 -0.024 0.000 0.981 47 Y HN 0.341 8.621 8.280 -0.000 0.000 0.507 48 K N 0.240 120.726 120.400 0.143 0.000 2.097 48 K HA -0.126 4.195 4.320 0.000 0.000 0.206 48 K C 1.840 178.467 176.600 0.045 0.000 1.049 48 K CA 1.249 57.582 56.287 0.077 0.000 0.933 48 K CB -0.263 32.268 32.500 0.052 0.000 0.717 48 K HN 0.243 8.493 8.250 -0.000 0.000 0.442 49 A N 0.209 123.045 122.820 0.025 0.000 2.278 49 A HA 0.231 4.551 4.320 0.000 0.000 0.212 49 A C 1.051 178.640 177.584 0.009 0.000 1.213 49 A CA 0.575 52.618 52.037 0.009 0.000 0.840 49 A CB -0.372 18.623 19.000 -0.008 0.000 0.866 49 A HN 0.525 8.675 8.150 -0.000 0.000 0.489 50 G N -0.488 108.328 108.800 0.026 0.000 2.273 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 50 G C 0.456 175.357 174.900 0.001 0.000 1.047 50 G CA 0.673 45.790 45.100 0.028 0.000 0.869 50 G HN 0.615 8.905 8.290 -0.000 0.000 0.502 51 Q N -1.309 118.471 119.800 -0.034 0.000 2.356 51 Q HA 0.155 4.495 4.340 0.000 0.000 0.205 51 Q C 1.324 177.274 176.000 -0.085 0.000 0.901 51 Q CA 0.193 55.961 55.803 -0.058 0.000 0.938 51 Q CB 0.559 29.253 28.738 -0.073 0.000 1.081 51 Q HN 0.543 8.813 8.270 -0.000 0.000 0.517 52 R N 0.887 121.325 120.500 -0.103 0.000 2.393 52 R HA 0.363 4.704 4.340 0.000 0.000 0.315 52 R C -0.549 175.766 176.300 0.025 0.000 0.952 52 R CA -0.096 55.945 56.100 -0.099 0.000 0.842 52 R CB 1.459 31.572 30.300 -0.312 0.000 1.163 52 R HN 0.081 8.351 8.270 -0.000 0.000 0.450 53 Q N 0.420 120.237 119.800 0.029 0.000 2.552 53 Q HA 0.662 5.002 4.340 0.000 0.000 0.289 53 Q C -0.511 175.521 176.000 0.054 0.000 1.097 53 Q CA -1.072 54.760 55.803 0.049 0.000 0.812 53 Q CB 2.587 31.343 28.738 0.030 0.000 1.460 53 Q HN 0.787 9.057 8.270 -0.000 0.000 0.452 54 G N -0.619 108.212 108.800 0.052 0.000 2.785 54 G HA2 0.206 4.167 3.960 0.000 0.000 0.686 54 G HA3 0.206 4.167 3.960 0.000 0.000 0.686 54 G C 0.354 175.290 174.900 0.060 0.000 1.155 54 G CA -0.253 44.875 45.100 0.048 0.000 0.760 54 G HN 1.171 9.461 8.290 -0.000 0.000 0.624 55 G N 0.908 109.737 108.800 0.048 0.000 2.651 55 G HA2 -0.162 3.798 3.960 0.000 0.000 0.315 55 G HA3 -0.162 3.798 3.960 0.000 0.000 0.315 55 G C 1.015 175.951 174.900 0.060 0.000 1.258 55 G CA 1.397 46.527 45.100 0.050 0.000 1.002 55 G HN 1.652 9.942 8.290 -0.000 0.000 0.551 56 Q N 0.907 120.753 119.800 0.075 0.000 2.365 56 Q HA 0.465 4.805 4.340 0.000 0.000 0.203 56 Q C 2.611 178.667 176.000 0.094 0.000 0.929 56 Q CA 1.337 57.190 55.803 0.083 0.000 0.948 56 Q CB -0.297 28.502 28.738 0.103 0.000 1.043 56 Q HN 0.882 9.152 8.270 -0.000 0.000 0.505 57 A N 2.170 125.071 122.820 0.135 0.000 1.917 57 A HA -0.140 4.180 4.320 0.000 0.000 0.219 57 A C -0.470 177.211 177.584 0.162 0.000 1.182 57 A CA 1.286 53.459 52.037 0.227 0.000 0.633 57 A CB -1.352 17.791 19.000 0.238 0.000 0.819 57 A HN 0.274 8.424 8.150 -0.000 0.000 0.448 58 P HA -0.068 4.352 4.420 -0.000 0.000 0.220 58 P C 1.549 178.867 177.300 0.030 0.000 1.148 58 P CA 1.033 64.175 63.100 0.070 0.000 0.803 58 P CB -0.198 31.533 31.700 0.052 0.000 0.782 59 V N -0.633 119.290 119.914 0.015 0.000 2.307 59 V HA -0.225 3.896 4.120 0.000 0.000 0.245 59 V C 2.461 178.501 176.094 -0.091 0.000 1.045 59 V CA 2.051 64.340 62.300 -0.019 0.000 1.024 59 V CB -1.056 30.771 31.823 0.008 0.000 0.651 59 V HN 0.100 8.290 8.190 -0.000 0.000 0.449 60 M N 0.076 119.574 119.600 -0.170 0.000 2.200 60 M HA -0.129 4.351 4.480 0.000 0.000 0.265 60 M C 2.160 178.281 176.300 -0.299 0.000 1.066 60 M CA 1.750 56.820 55.300 -0.383 0.000 1.127 60 M CB -0.785 31.300 32.600 -0.857 0.000 1.379 60 M HN 0.408 8.698 8.290 -0.000 0.000 0.420 61 Q N -0.642 119.104 119.800 -0.089 0.000 2.096 61 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 61 Q C 1.892 177.895 176.000 0.006 0.000 0.982 61 Q CA 2.026 57.865 55.803 0.060 0.000 0.850 61 Q CB -0.749 28.064 28.738 0.127 0.000 0.901 61 Q HN 0.642 8.912 8.270 -0.000 0.000 0.422 62 G N 0.075 108.866 108.800 -0.015 0.000 2.462 62 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 62 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 62 G C 1.261 176.142 174.900 -0.031 0.000 1.121 62 G CA 0.651 45.741 45.100 -0.017 0.000 0.758 62 G HN 0.333 8.623 8.290 -0.000 0.000 0.559 63 Q N -0.291 119.472 119.800 -0.061 0.000 2.408 63 Q HA 0.330 4.670 4.340 0.000 0.000 0.205 63 Q C 2.370 178.345 176.000 -0.043 0.000 0.919 63 Q CA 0.763 56.530 55.803 -0.060 0.000 0.932 63 Q CB 0.453 29.135 28.738 -0.093 0.000 1.058 63 Q HN 0.483 8.753 8.270 -0.000 0.000 0.517 64 A N 0.659 123.460 122.820 -0.033 0.000 2.014 64 A HA -0.031 4.289 4.320 0.000 0.000 0.210 64 A C 2.188 179.787 177.584 0.025 0.000 1.188 64 A CA 1.239 53.280 52.037 0.007 0.000 0.731 64 A CB -0.458 18.576 19.000 0.055 0.000 0.858 64 A HN 0.390 8.540 8.150 -0.000 0.000 0.464 65 T N -1.549 113.019 114.554 0.024 0.000 2.778 65 T HA -0.076 4.275 4.350 0.000 0.000 0.269 65 T C 1.641 176.350 174.700 0.014 0.000 1.050 65 T CA 1.639 63.752 62.100 0.023 0.000 1.137 65 T CB -0.448 68.432 68.868 0.020 0.000 0.860 65 T HN 0.556 8.796 8.240 -0.000 0.000 0.468 66 A N 0.665 123.490 122.820 0.008 0.000 2.251 66 A HA 0.511 4.831 4.320 0.000 0.000 0.209 66 A C 0.949 178.537 177.584 0.006 0.000 1.187 66 A CA -0.278 51.762 52.037 0.005 0.000 0.823 66 A CB -0.406 18.595 19.000 0.001 0.000 0.846 66 A HN 0.578 8.728 8.150 -0.000 0.000 0.486 67 L N 1.841 123.069 121.223 0.010 0.000 2.331 67 L HA 0.260 4.600 4.340 0.000 0.000 0.278 67 L C 0.846 177.722 176.870 0.011 0.000 1.106 67 L CA -0.509 54.338 54.840 0.011 0.000 0.824 67 L CB 1.229 43.298 42.059 0.017 0.000 1.142 67 L HN 0.365 8.595 8.230 -0.000 0.000 0.443 68 S N 0.350 116.055 115.700 0.008 0.000 2.632 68 S HA 0.142 4.613 4.470 0.000 0.000 0.267 68 S C 0.534 175.139 174.600 0.009 0.000 1.276 68 S CA -0.791 57.413 58.200 0.007 0.000 0.998 68 S CB 1.354 64.556 63.200 0.003 0.000 0.953 68 S HN 0.584 8.894 8.310 -0.000 0.000 0.547 69 D N 1.234 121.639 120.400 0.007 0.000 2.178 69 D HA -0.009 4.631 4.640 0.000 0.000 0.201 69 D C 2.106 178.411 176.300 0.008 0.000 0.980 69 D CA 1.649 55.653 54.000 0.007 0.000 0.842 69 D CB -0.730 40.073 40.800 0.005 0.000 0.948 69 D HN 0.693 9.063 8.370 -0.000 0.000 0.472 70 A N 0.871 123.694 122.820 0.006 0.000 1.930 70 A HA -0.170 4.151 4.320 0.000 0.000 0.217 70 A C 1.844 179.433 177.584 0.008 0.000 1.175 70 A CA 1.426 53.466 52.037 0.006 0.000 0.627 70 A CB -0.281 18.720 19.000 0.002 0.000 0.815 70 A HN 0.019 8.169 8.150 -0.000 0.000 0.443 71 D N 0.215 120.620 120.400 0.008 0.000 2.092 71 D HA -0.140 4.501 4.640 0.000 0.000 0.193 71 D C 1.888 178.203 176.300 0.024 0.000 0.994 71 D CA 1.320 55.326 54.000 0.010 0.000 0.828 71 D CB -0.365 40.441 40.800 0.010 0.000 0.963 71 D HN 0.503 8.873 8.370 -0.000 0.000 0.450 72 I N 1.241 121.825 120.570 0.024 0.000 2.208 72 I HA -0.297 3.873 4.170 0.000 0.000 0.245 72 I C 2.502 178.639 176.117 0.034 0.000 1.097 72 I CA 1.174 62.492 61.300 0.030 0.000 1.363 72 I CB -0.209 37.802 38.000 0.019 0.000 1.051 72 I HN -0.068 8.142 8.210 -0.000 0.000 0.413 73 A N 0.891 123.726 122.820 0.025 0.000 1.902 73 A HA -0.206 4.115 4.320 0.000 0.000 0.217 73 A C 2.063 179.669 177.584 0.037 0.000 1.181 73 A CA 1.913 53.966 52.037 0.027 0.000 0.623 73 A CB -0.629 18.381 19.000 0.018 0.000 0.818 73 A HN 0.408 8.558 8.150 -0.000 0.000 0.443 74 N N 0.222 118.941 118.700 0.032 0.000 2.084 74 N HA -0.087 4.654 4.740 0.000 0.000 0.190 74 N C 1.674 177.222 175.510 0.064 0.000 1.030 74 N CA 1.398 54.467 53.050 0.031 0.000 0.849 74 N CB -0.567 37.922 38.487 0.004 0.000 1.012 74 N HN 0.490 8.870 8.380 -0.000 0.000 0.423 75 L N 0.682 121.954 121.223 0.081 0.000 2.017 75 L HA -0.121 4.219 4.340 0.000 0.000 0.208 75 L C 2.418 179.425 176.870 0.229 0.000 1.073 75 L CA 1.307 56.244 54.840 0.162 0.000 0.745 75 L CB -0.515 41.646 42.059 0.170 0.000 0.894 75 L HN 0.119 8.349 8.230 -0.000 0.000 0.432 76 A N -0.099 122.809 122.820 0.146 0.000 1.902 76 A HA -0.174 4.146 4.320 0.000 0.000 0.217 76 A C 2.534 180.181 177.584 0.105 0.000 1.181 76 A CA 1.729 53.839 52.037 0.121 0.000 0.623 76 A CB -0.783 18.253 19.000 0.059 0.000 0.818 76 A HN 0.403 8.553 8.150 -0.000 0.000 0.443 77 A N -1.245 121.626 122.820 0.086 0.000 1.908 77 A HA -0.134 4.186 4.320 0.000 0.000 0.218 77 A C 2.162 179.788 177.584 0.070 0.000 1.181 77 A CA 1.834 53.911 52.037 0.066 0.000 0.627 77 A CB -0.872 18.162 19.000 0.057 0.000 0.818 77 A HN 0.783 8.933 8.150 -0.000 0.000 0.445 78 Y N -0.846 119.422 120.300 -0.053 0.000 2.089 78 Y HA -0.252 4.299 4.550 0.000 0.000 0.282 78 Y C 2.206 178.023 175.900 -0.140 0.000 1.139 78 Y CA 1.880 59.894 58.100 -0.143 0.000 1.123 78 Y CB -0.861 37.436 38.460 -0.271 0.000 0.980 78 Y HN 0.346 8.626 8.280 -0.000 0.000 0.493 79 Y N 0.122 120.256 120.300 -0.276 0.000 2.224 79 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 79 Y C 2.729 178.494 175.900 -0.225 0.000 1.146 79 Y CA 1.405 59.292 58.100 -0.356 0.000 1.182 79 Y CB -1.158 37.207 38.460 -0.159 0.000 0.983 79 Y HN 0.278 8.558 8.280 -0.000 0.000 0.524 80 A N -0.421 122.413 122.820 0.023 0.000 1.972 80 A HA -0.203 4.117 4.320 0.000 0.000 0.219 80 A C 2.405 179.971 177.584 -0.029 0.000 1.169 80 A CA 1.972 54.017 52.037 0.014 0.000 0.635 80 A CB -1.023 17.997 19.000 0.034 0.000 0.810 80 A HN 0.481 8.631 8.150 -0.000 0.000 0.446 81 S N -0.113 115.543 115.700 -0.074 0.000 2.489 81 S HA -0.010 4.460 4.470 0.000 0.000 0.228 81 S C 0.691 175.234 174.600 -0.096 0.000 0.995 81 S CA -0.029 58.130 58.200 -0.069 0.000 0.934 81 S CB -0.480 62.690 63.200 -0.050 0.000 0.771 81 S HN 0.458 8.768 8.310 -0.000 0.000 0.522 82 N N 3.594 122.194 118.700 -0.166 0.000 2.508 82 N HA 0.337 5.077 4.740 0.000 0.000 0.264 82 N C -2.880 172.595 175.510 -0.058 0.000 1.216 82 N CA -1.474 51.492 53.050 -0.141 0.000 0.943 82 N CB 0.291 38.657 38.487 -0.202 0.000 1.113 82 N HN 0.242 8.622 8.380 -0.000 0.000 0.447 83 P HA 0.082 4.502 4.420 -0.000 0.000 0.271 83 P C -0.119 177.179 177.300 -0.002 0.000 1.220 83 P CA -0.156 62.938 63.100 -0.011 0.000 0.768 83 P CB 0.515 32.212 31.700 -0.004 0.000 0.848 84 A N 3.587 126.409 122.820 0.002 0.000 2.121 84 A HA -0.016 4.305 4.320 0.000 0.000 0.218 84 A C 2.022 179.614 177.584 0.014 0.000 1.154 84 A CA 1.700 53.742 52.037 0.010 0.000 0.679 84 A CB -1.063 17.943 19.000 0.009 0.000 0.795 84 A HN 0.547 8.697 8.150 -0.000 0.000 0.458 85 A N -1.458 121.369 122.820 0.011 0.000 1.930 85 A HA 0.379 4.699 4.320 0.000 0.000 0.215 85 A C 1.871 179.466 177.584 0.018 0.000 1.176 85 A CA 1.466 53.511 52.037 0.013 0.000 0.632 85 A CB -0.645 18.360 19.000 0.010 0.000 0.819 85 A HN 1.984 10.133 8.150 -0.000 0.000 0.445 86 A N -2.992 119.838 122.820 0.017 0.000 3.021 86 A HA 0.095 4.415 4.320 0.000 0.000 0.257 86 A C 0.849 178.447 177.584 0.023 0.000 1.277 86 A CA 1.511 53.562 52.037 0.023 0.000 1.012 86 A CB -2.124 16.897 19.000 0.035 0.000 1.147 86 A HN 2.149 10.299 8.150 -0.000 0.000 0.861 87 A N 0.000 122.831 122.820 0.018 0.000 2.254 87 A HA 0.000 4.320 4.320 0.000 0.000 0.244 87 A CA 0.000 52.048 52.037 0.018 0.000 0.836 87 A CB 0.000 19.010 19.000 0.016 0.000 0.831 87 A HN 0.000 8.150 8.150 -0.000 0.000 0.486