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 1yx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MACKVKAELE AAFKKLDANG DGYVTALELQ TFMVTLDAYK ALSKDKVKEA DATA SEQUENCE SAKLIKMADK NSDGKISKEE FLNANAELLC QLK 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 1.680 124.499 122.820 -0.002 0.000 2.379 2 A HA -0.122 4.195 4.320 -0.005 0.000 0.665 2 A C -1.250 176.332 177.584 -0.003 0.000 0.178 2 A CA 0.021 52.056 52.037 -0.003 0.000 0.125 2 A CB 0.124 19.123 19.000 -0.002 0.000 3.856 2 A HN 0.181 8.330 8.150 -0.002 0.000 0.531 3 C N 1.034 120.331 119.300 -0.006 0.000 3.171 3 C HA 0.163 4.621 4.460 -0.003 0.000 0.336 3 C C -1.407 173.576 174.990 -0.011 0.000 1.035 3 C CA -0.392 58.623 59.018 -0.006 0.000 1.361 3 C CB -0.598 27.140 27.740 -0.004 0.000 1.804 3 C HN 0.229 8.454 8.230 -0.007 0.000 0.535 4 K N 6.502 126.893 120.400 -0.014 0.000 2.261 4 K HA 0.297 4.599 4.320 -0.029 0.000 0.242 4 K C -0.274 176.309 176.600 -0.028 0.000 1.083 4 K CA -0.867 55.405 56.287 -0.026 0.000 0.880 4 K CB 1.717 34.198 32.500 -0.031 0.000 1.353 4 K HN -0.178 8.066 8.250 -0.009 0.000 0.486 5 V N -1.784 118.097 119.914 -0.055 0.000 0.654 5 V HA -0.605 3.632 4.120 -0.122 -0.190 0.092 5 V C 0.933 177.011 176.094 -0.025 0.000 1.273 5 V CA 2.231 64.494 62.300 -0.063 0.000 3.214 5 V CB -0.802 31.007 31.823 -0.023 0.000 0.444 5 V HN 0.361 8.507 8.190 -0.073 0.000 0.438 6 K N -1.162 119.241 120.400 0.004 0.000 1.970 6 K HA -0.400 3.934 4.320 0.023 0.000 0.407 6 K C 0.619 177.245 176.600 0.042 0.000 1.724 6 K CA 1.401 57.700 56.287 0.019 0.000 0.807 6 K CB -0.278 32.227 32.500 0.009 0.000 1.153 6 K HN -0.105 8.133 8.250 0.007 0.016 0.789 7 A N 0.061 122.908 122.820 0.045 0.000 2.810 7 A HA 0.081 4.452 4.320 0.086 0.000 0.247 7 A C 0.390 178.025 177.584 0.086 0.000 1.576 7 A CA 0.399 52.478 52.037 0.069 0.000 1.294 7 A CB -1.911 17.122 19.000 0.054 0.000 0.976 7 A HN 0.274 8.443 8.150 0.033 0.000 0.631 8 E N 0.791 121.036 120.200 0.075 0.000 2.267 8 E HA -0.357 4.018 4.350 0.042 0.000 0.197 8 E C 0.851 177.542 176.600 0.150 0.000 0.998 8 E CA 2.467 58.905 56.400 0.062 0.000 0.830 8 E CB -0.488 29.191 29.700 -0.036 0.000 0.751 8 E HN 0.129 8.408 8.360 0.061 0.118 0.491 9 L N -5.265 116.099 121.223 0.235 0.000 2.217 9 L HA -0.030 4.519 4.340 0.347 0.000 0.211 9 L C 1.629 178.723 176.870 0.373 0.000 1.107 9 L CA 1.810 56.858 54.840 0.347 0.000 0.783 9 L CB -1.244 41.058 42.059 0.405 0.000 0.919 9 L HN -0.372 7.949 8.230 0.213 0.037 0.442 10 E N 0.473 120.816 120.200 0.238 0.000 2.265 10 E HA -0.303 4.179 4.350 0.221 0.000 0.196 10 E C 1.634 178.345 176.600 0.185 0.000 0.996 10 E CA 2.715 59.232 56.400 0.195 0.000 0.832 10 E CB -1.029 28.734 29.700 0.105 0.000 0.756 10 E HN 0.177 8.473 8.360 0.181 0.173 0.491 11 A N -0.920 121.991 122.820 0.151 0.000 1.874 11 A HA -0.149 4.229 4.320 0.096 0.000 0.214 11 A C 1.792 179.440 177.584 0.107 0.000 1.189 11 A CA 2.727 54.828 52.037 0.107 0.000 0.615 11 A CB -0.830 18.212 19.000 0.071 0.000 0.830 11 A HN -0.561 7.520 8.150 0.151 0.160 0.443 12 A N -1.603 121.273 122.820 0.095 0.000 1.898 12 A HA -0.259 4.068 4.320 0.011 0.000 0.216 12 A C 2.203 179.778 177.584 -0.015 0.000 1.181 12 A CA 2.729 54.770 52.037 0.006 0.000 0.620 12 A CB -0.569 18.388 19.000 -0.071 0.000 0.819 12 A HN -0.439 7.784 8.150 0.121 0.000 0.442 13 F N -1.971 118.016 119.950 0.062 0.000 2.051 13 F HA -0.402 4.155 4.527 0.049 0.000 0.296 13 F C 1.901 177.738 175.800 0.061 0.000 1.122 13 F CA 4.325 62.358 58.000 0.055 0.000 1.201 13 F CB -0.209 38.821 39.000 0.051 0.000 0.978 13 F HN -0.213 8.255 8.300 0.279 0.000 0.472 14 K N -3.333 117.228 120.400 0.269 0.000 2.360 14 K HA -0.325 4.097 4.320 0.169 0.000 0.201 14 K C 0.954 177.649 176.600 0.158 0.000 1.046 14 K CA 2.620 59.011 56.287 0.174 0.000 0.940 14 K CB -0.423 32.151 32.500 0.125 0.000 0.748 14 K HN -0.472 7.954 8.250 0.295 0.000 0.465 15 K N -3.371 117.120 120.400 0.152 0.000 2.348 15 K HA 0.016 4.459 4.320 0.205 0.000 0.194 15 K C 1.481 178.190 176.600 0.181 0.000 1.052 15 K CA 0.100 56.491 56.287 0.174 0.000 1.004 15 K CB 0.913 33.485 32.500 0.120 0.000 0.873 15 K HN -0.486 7.756 8.250 0.144 0.094 0.523 16 L N -2.016 119.254 121.223 0.079 0.000 2.191 16 L HA -0.335 3.964 4.340 -0.068 0.000 0.212 16 L C 0.077 176.942 176.870 -0.008 0.000 1.103 16 L CA 2.583 57.410 54.840 -0.022 0.000 0.769 16 L CB -0.323 41.661 42.059 -0.125 0.000 0.908 16 L HN 0.342 8.441 8.230 0.087 0.183 0.438 17 D N -4.693 115.776 120.400 0.114 0.000 2.029 17 D HA -0.092 4.606 4.640 0.096 0.000 0.060 17 D C 0.661 177.093 176.300 0.219 0.000 1.461 17 D CA 1.232 55.311 54.000 0.130 0.000 0.987 17 D CB 1.007 41.846 40.800 0.065 0.000 2.954 17 D HN -0.254 8.185 8.370 0.165 0.030 0.197 18 A N 0.377 123.293 122.820 0.160 0.000 2.066 18 A HA -0.363 4.025 4.320 0.113 0.000 0.231 18 A C -0.148 177.503 177.584 0.112 0.000 0.465 18 A CA 2.734 54.849 52.037 0.130 0.000 1.110 18 A CB -2.006 17.069 19.000 0.126 0.000 1.434 18 A HN 0.516 8.756 8.150 0.150 0.000 0.706 19 N N -3.178 115.610 118.700 0.147 0.000 2.249 19 N HA -0.012 4.783 4.740 0.092 0.000 0.239 19 N C -0.001 175.603 175.510 0.157 0.000 1.185 19 N CA 0.054 53.178 53.050 0.123 0.000 0.825 19 N CB 2.412 40.953 38.487 0.091 0.000 1.372 19 N HN 0.279 8.653 8.380 0.213 0.135 0.472 20 G N 2.634 111.599 108.800 0.275 0.000 2.292 20 G HA2 -0.331 3.810 3.960 0.302 0.000 0.221 20 G HA3 -0.331 3.841 3.960 0.089 -0.159 0.221 20 G C -0.716 174.304 174.900 0.200 0.000 0.657 20 G CA 1.280 46.517 45.100 0.227 0.000 1.036 20 G HN -0.411 8.026 8.290 0.382 0.083 0.309 21 D N 1.771 122.352 120.400 0.301 0.000 2.615 21 D HA -0.033 4.677 4.640 0.117 0.000 0.259 21 D C 1.114 177.504 176.300 0.151 0.000 0.999 21 D CA 0.703 54.804 54.000 0.169 0.000 0.938 21 D CB 1.198 42.066 40.800 0.113 0.000 1.121 21 D HN -0.028 8.688 8.370 0.577 0.000 0.487 22 G N -0.317 108.626 108.800 0.239 0.000 4.890 22 G HA2 -0.078 3.941 3.960 0.098 0.000 0.225 22 G HA3 -0.078 3.950 3.960 0.113 0.000 0.225 22 G C -2.043 172.987 174.900 0.215 0.000 2.100 22 G CA 0.465 45.657 45.100 0.154 0.000 0.773 22 G HN -0.187 8.379 8.290 0.461 0.000 0.279 23 Y N -1.188 119.111 120.300 -0.001 0.000 2.492 23 Y HA 0.344 4.890 4.550 -0.006 0.000 0.346 23 Y C -2.730 173.166 175.900 -0.008 0.000 0.997 23 Y CA -3.120 54.977 58.100 -0.005 0.000 1.025 23 Y CB 1.013 39.471 38.460 -0.004 0.000 1.263 23 Y HN -0.644 7.799 8.280 0.272 0.000 0.454 24 V N 2.819 122.669 119.914 -0.106 0.000 2.529 24 V HA 0.022 4.017 4.120 -0.208 0.000 0.292 24 V C -0.017 175.896 176.094 -0.302 0.000 1.028 24 V CA 1.119 63.307 62.300 -0.187 0.000 1.074 24 V CB 0.027 31.803 31.823 -0.079 0.000 0.958 24 V HN 0.143 8.355 8.190 0.036 0.000 0.481 25 T N 2.176 116.529 114.554 -0.335 0.000 2.598 25 T HA 0.162 4.378 4.350 -0.222 0.000 0.289 25 T C -0.010 174.574 174.700 -0.194 0.000 1.056 25 T CA -1.414 60.506 62.100 -0.301 0.000 1.088 25 T CB 2.501 71.077 68.868 -0.485 0.000 1.519 25 T HN -0.461 7.611 8.240 -0.281 0.000 0.488 26 A N -0.019 122.703 122.820 -0.164 0.000 2.225 26 A HA -0.016 4.223 4.320 -0.135 0.000 0.215 26 A C 1.180 178.713 177.584 -0.086 0.000 1.164 26 A CA 1.962 53.922 52.037 -0.129 0.000 0.710 26 A CB -0.650 18.262 19.000 -0.147 0.000 0.780 26 A HN 0.122 8.076 8.150 -0.163 0.098 0.473 27 L N -4.090 117.069 121.223 -0.105 0.000 2.211 27 L HA -0.383 3.929 4.340 -0.047 0.000 0.216 27 L C 1.185 178.029 176.870 -0.043 0.000 1.092 27 L CA 2.939 57.735 54.840 -0.073 0.000 0.767 27 L CB -0.586 41.410 42.059 -0.106 0.000 0.894 27 L HN -0.477 7.561 8.230 -0.156 0.098 0.437 28 E N -3.772 116.396 120.200 -0.054 0.000 2.307 28 E HA -0.005 4.434 4.350 -0.007 -0.093 0.195 28 E C 1.582 178.191 176.600 0.015 0.000 0.975 28 E CA 0.389 56.775 56.400 -0.024 0.000 0.878 28 E CB -0.046 29.627 29.700 -0.045 0.000 0.845 28 E HN -0.535 7.743 8.360 -0.086 0.031 0.488 29 L N 1.824 123.037 121.223 -0.016 0.000 2.129 29 L HA -0.362 4.018 4.340 0.066 0.000 0.212 29 L C 1.434 178.381 176.870 0.128 0.000 1.087 29 L CA 3.267 58.133 54.840 0.043 0.000 0.757 29 L CB -0.339 41.695 42.059 -0.042 0.000 0.896 29 L HN -0.651 7.406 8.230 -0.062 0.136 0.434 30 Q N -1.491 118.348 119.800 0.066 0.000 2.135 30 Q HA -0.372 4.013 4.340 0.074 0.000 0.204 30 Q C 2.194 178.239 176.000 0.075 0.000 0.981 30 Q CA 2.979 58.822 55.803 0.066 0.000 0.856 30 Q CB -1.548 27.215 28.738 0.042 0.000 0.902 30 Q HN 0.462 8.737 8.270 0.028 0.013 0.425 31 T N 2.245 116.847 114.554 0.081 0.000 2.821 31 T HA -0.278 4.104 4.350 0.053 0.000 0.267 31 T C 1.730 176.510 174.700 0.133 0.000 1.046 31 T CA 3.893 66.042 62.100 0.082 0.000 1.139 31 T CB -0.443 68.466 68.868 0.069 0.000 0.871 31 T HN -0.163 7.985 8.240 0.068 0.132 0.454 32 F N 3.868 123.812 119.950 -0.011 0.000 2.095 32 F HA -0.363 4.164 4.527 -0.000 0.000 0.298 32 F C 1.897 177.699 175.800 0.004 0.000 1.104 32 F CA 3.886 61.885 58.000 -0.003 0.000 1.232 32 F CB -0.198 38.797 39.000 -0.008 0.000 0.987 32 F HN 0.190 8.440 8.300 0.269 0.211 0.475 33 M N -3.414 116.240 119.600 0.089 0.000 2.229 33 M HA -0.406 4.033 4.480 -0.069 0.000 0.264 33 M C 1.589 177.865 176.300 -0.041 0.000 1.063 33 M CA 3.604 58.901 55.300 -0.006 0.000 1.114 33 M CB 0.468 33.099 32.600 0.050 0.000 1.387 33 M HN 0.557 8.763 8.290 0.188 0.197 0.420 34 V N -5.763 114.144 119.914 -0.011 0.000 2.649 34 V HA -0.105 3.999 4.120 -0.028 0.000 0.248 34 V C 1.511 177.579 176.094 -0.043 0.000 1.054 34 V CA 2.691 64.978 62.300 -0.021 0.000 1.073 34 V CB -0.125 31.698 31.823 0.000 0.000 0.699 34 V HN 0.041 8.008 8.190 0.025 0.237 0.463 35 T N 1.300 115.824 114.554 -0.050 0.000 3.067 35 T HA 0.041 4.362 4.350 -0.049 0.000 0.257 35 T C -0.076 174.542 174.700 -0.138 0.000 1.105 35 T CA 2.100 64.161 62.100 -0.065 0.000 1.104 35 T CB 1.129 69.985 68.868 -0.020 0.000 0.925 35 T HN 0.477 8.495 8.240 -0.028 0.205 0.498 36 L N -5.360 115.732 121.223 -0.218 0.000 2.338 36 L HA 0.357 4.566 4.340 -0.218 0.000 0.264 36 L C -0.486 176.206 176.870 -0.296 0.000 1.502 36 L CA -0.385 54.281 54.840 -0.289 0.000 0.751 36 L CB 0.657 42.467 42.059 -0.414 0.000 0.926 36 L HN -0.293 7.591 8.230 -0.196 0.228 0.528 37 D N 3.360 123.642 120.400 -0.196 0.000 2.280 37 D HA -0.355 4.204 4.640 -0.113 0.014 0.206 37 D C -0.089 176.084 176.300 -0.212 0.000 0.988 37 D CA 2.890 56.799 54.000 -0.152 0.000 0.886 37 D CB 0.359 41.093 40.800 -0.110 0.000 0.914 37 D HN 0.084 8.358 8.370 -0.160 0.000 0.473 38 A N -4.031 118.576 122.820 -0.356 0.000 2.676 38 A HA 0.010 3.909 4.320 -0.701 0.000 0.258 38 A C -1.358 175.492 177.584 -1.224 0.000 0.898 38 A CA -0.711 50.881 52.037 -0.743 0.000 1.087 38 A CB -0.553 18.081 19.000 -0.611 0.000 1.214 38 A HN -0.622 7.288 8.150 -0.320 0.049 0.474 39 Y N -5.914 114.257 120.300 -0.214 0.000 3.617 39 Y HA -0.524 3.842 4.550 -0.306 0.000 0.215 39 Y C -0.124 175.699 175.900 -0.128 0.000 1.178 39 Y CA -0.862 57.112 58.100 -0.209 0.000 1.517 39 Y CB -2.900 35.482 38.460 -0.131 0.000 1.457 39 Y HN -0.257 7.738 8.280 -0.304 0.102 0.615 40 K N 0.441 120.715 120.400 -0.210 0.000 2.281 40 K HA -0.359 3.878 4.320 -0.139 0.000 0.203 40 K C 0.349 176.914 176.600 -0.059 0.000 1.046 40 K CA 2.128 58.331 56.287 -0.140 0.000 0.938 40 K CB -0.552 31.856 32.500 -0.153 0.000 0.737 40 K HN 0.039 8.093 8.250 -0.283 0.026 0.458 41 A N -6.118 116.669 122.820 -0.055 0.000 2.343 41 A HA 0.164 4.472 4.320 -0.020 0.000 0.223 41 A C -1.214 176.373 177.584 0.005 0.000 1.214 41 A CA -0.962 51.059 52.037 -0.027 0.000 0.900 41 A CB 0.199 19.174 19.000 -0.042 0.000 0.942 41 A HN -0.086 7.972 8.150 -0.088 0.039 0.507 42 L N -4.633 116.610 121.223 0.033 0.000 7.194 42 L HA -0.475 3.925 4.340 0.100 0.000 0.162 42 L C -0.050 176.855 176.870 0.059 0.000 1.215 42 L CA 1.287 56.167 54.840 0.067 0.000 1.466 42 L CB -1.666 40.431 42.059 0.063 0.000 2.669 42 L HN -0.336 7.711 8.230 0.034 0.204 1.094 43 S N -0.306 115.438 115.700 0.072 0.000 2.383 43 S HA 0.061 4.584 4.470 0.087 0.000 0.227 43 S C -0.482 174.148 174.600 0.051 0.000 1.261 43 S CA -0.246 58.002 58.200 0.080 0.000 1.262 43 S CB -0.098 63.165 63.200 0.105 0.000 0.992 43 S HN 0.283 8.632 8.310 0.065 0.000 0.491 44 K N 1.182 121.605 120.400 0.038 0.000 2.288 44 K HA -0.255 4.080 4.320 0.026 0.000 0.201 44 K C -0.682 175.933 176.600 0.025 0.000 1.048 44 K CA 2.364 58.667 56.287 0.027 0.000 0.956 44 K CB 0.324 32.837 32.500 0.020 0.000 0.746 44 K HN -0.504 7.713 8.250 0.037 0.056 0.461 45 D N -8.405 112.013 120.400 0.030 0.000 4.386 45 D HA 0.019 4.677 4.640 0.029 0.000 0.140 45 D C -0.987 175.331 176.300 0.030 0.000 0.722 45 D CA 0.601 54.617 54.000 0.027 0.000 0.660 45 D CB -2.134 38.677 40.800 0.019 0.000 1.649 45 D HN -0.091 8.268 8.370 0.035 0.032 0.401 46 K N -2.051 118.374 120.400 0.042 0.000 2.493 46 K HA 0.092 4.643 4.320 0.037 -0.210 0.201 46 K C 0.913 177.561 176.600 0.079 0.000 1.355 46 K CA 1.023 57.337 56.287 0.046 0.000 0.953 46 K CB 1.095 33.613 32.500 0.030 0.000 1.316 46 K HN -0.421 7.859 8.250 0.050 0.000 0.522 47 V N 1.241 121.225 119.914 0.117 0.000 2.515 47 V HA -0.397 3.884 4.120 0.268 0.000 0.250 47 V C 1.425 177.589 176.094 0.116 0.000 1.058 47 V CA 3.789 66.212 62.300 0.205 0.000 1.064 47 V CB -0.349 31.656 31.823 0.303 0.000 0.675 47 V HN 0.082 8.332 8.190 0.100 0.000 0.461 48 K N -0.199 120.243 120.400 0.070 0.000 2.167 48 K HA -0.093 4.241 4.320 0.024 0.000 0.203 48 K C 1.996 178.613 176.600 0.028 0.000 1.052 48 K CA 2.904 59.212 56.287 0.035 0.000 0.956 48 K CB -0.855 31.660 32.500 0.025 0.000 0.735 48 K HN 0.279 8.549 8.250 0.069 0.021 0.451 49 E N 0.152 120.373 120.200 0.035 0.000 2.265 49 E HA -0.247 4.114 4.350 0.019 0.000 0.196 49 E C 0.539 177.154 176.600 0.026 0.000 0.996 49 E CA 2.345 58.761 56.400 0.027 0.000 0.832 49 E CB -0.714 29.002 29.700 0.027 0.000 0.756 49 E HN 0.437 8.823 8.360 0.043 0.000 0.491 50 A N -2.856 119.988 122.820 0.039 0.000 2.055 50 A HA 0.141 4.475 4.320 0.025 0.000 0.205 50 A C 1.036 178.628 177.584 0.013 0.000 1.235 50 A CA 0.828 52.886 52.037 0.035 0.000 0.822 50 A CB 0.681 19.720 19.000 0.065 0.000 0.903 50 A HN -0.614 7.529 8.150 0.054 0.039 0.473 51 S N -0.274 115.430 115.700 0.007 0.000 2.388 51 S HA -0.262 4.173 4.470 -0.058 0.000 0.223 51 S C 1.589 176.170 174.600 -0.031 0.000 1.034 51 S CA 2.269 60.446 58.200 -0.038 0.000 0.963 51 S CB -0.041 63.119 63.200 -0.067 0.000 0.827 51 S HN 0.179 8.327 8.310 0.031 0.181 0.481 52 A N 1.274 124.087 122.820 -0.013 0.000 2.032 52 A HA -0.287 4.024 4.320 -0.016 0.000 0.221 52 A C 2.219 179.795 177.584 -0.012 0.000 1.165 52 A CA 3.091 55.121 52.037 -0.011 0.000 0.645 52 A CB -0.688 18.311 19.000 -0.002 0.000 0.807 52 A HN 0.472 8.470 8.150 -0.001 0.152 0.453 53 K N -2.740 117.653 120.400 -0.011 0.000 2.067 53 K HA -0.146 4.168 4.320 -0.009 0.000 0.203 53 K C 2.067 178.656 176.600 -0.018 0.000 1.048 53 K CA 2.243 58.523 56.287 -0.010 0.000 0.954 53 K CB -0.202 32.295 32.500 -0.005 0.000 0.737 53 K HN -0.273 7.937 8.250 -0.008 0.035 0.444 54 L N -0.517 120.691 121.223 -0.026 0.000 2.201 54 L HA -0.158 4.162 4.340 -0.033 0.000 0.212 54 L C 1.799 178.643 176.870 -0.042 0.000 1.105 54 L CA 2.868 57.685 54.840 -0.038 0.000 0.775 54 L CB -0.195 41.832 42.059 -0.053 0.000 0.913 54 L HN -0.760 7.395 8.230 -0.024 0.061 0.440 55 I N -7.048 113.497 120.570 -0.041 0.000 2.716 55 I HA -0.192 3.952 4.170 -0.044 0.000 0.259 55 I C 1.594 177.696 176.117 -0.025 0.000 1.172 55 I CA 2.426 63.703 61.300 -0.039 0.000 1.478 55 I CB -0.332 37.642 38.000 -0.042 0.000 1.104 55 I HN 0.720 8.770 8.210 -0.038 0.137 0.439 56 K N -1.012 119.376 120.400 -0.020 0.000 2.366 56 K HA -0.159 4.154 4.320 -0.012 0.000 0.198 56 K C 0.946 177.540 176.600 -0.010 0.000 1.044 56 K CA 1.990 58.269 56.287 -0.013 0.000 0.973 56 K CB -0.139 32.355 32.500 -0.010 0.000 0.767 56 K HN -0.566 7.567 8.250 -0.021 0.105 0.475 57 M N -6.706 112.887 119.600 -0.013 0.000 2.461 57 M HA 0.197 4.674 4.480 -0.005 0.000 0.255 57 M C 0.101 176.397 176.300 -0.007 0.000 1.137 57 M CA 1.163 56.458 55.300 -0.009 0.000 1.086 57 M CB 1.238 33.831 32.600 -0.010 0.000 1.356 57 M HN -0.793 7.334 8.290 -0.018 0.152 0.487 58 A N -2.643 120.169 122.820 -0.012 0.000 2.141 58 A HA 0.232 4.554 4.320 0.004 0.000 0.196 58 A C -0.911 176.668 177.584 -0.009 0.000 1.502 58 A CA 0.274 52.307 52.037 -0.007 0.000 1.075 58 A CB 1.554 20.545 19.000 -0.016 0.000 1.217 58 A HN -0.639 7.392 8.150 -0.019 0.108 0.477 59 D N 1.605 121.994 120.400 -0.019 0.000 2.524 59 D HA 0.302 4.933 4.640 -0.016 0.000 0.222 59 D C -0.733 175.558 176.300 -0.014 0.000 1.142 59 D CA -0.817 53.172 54.000 -0.020 0.000 0.973 59 D CB -0.759 40.021 40.800 -0.033 0.000 1.025 59 D HN -0.170 8.059 8.370 -0.023 0.127 0.519 60 K N 0.341 120.736 120.400 -0.008 0.000 2.211 60 K HA -0.070 4.245 4.320 -0.008 0.000 0.201 60 K C 0.017 176.613 176.600 -0.007 0.000 1.052 60 K CA 1.198 57.481 56.287 -0.007 0.000 0.973 60 K CB 0.519 33.017 32.500 -0.003 0.000 0.766 60 K HN -0.498 7.892 8.250 -0.005 -0.143 0.466 61 N N -3.871 114.824 118.700 -0.007 0.000 2.286 61 N HA 0.054 4.789 4.740 -0.009 0.000 0.245 61 N C -0.392 175.113 175.510 -0.009 0.000 1.363 61 N CA -0.077 52.968 53.050 -0.008 0.000 0.822 61 N CB 0.833 39.317 38.487 -0.005 0.000 1.345 61 N HN -0.599 7.777 8.380 -0.007 0.000 0.494 62 S N -1.627 114.066 115.700 -0.012 0.000 4.064 62 S HA -0.294 4.165 4.470 -0.020 0.000 0.405 62 S C -1.308 173.287 174.600 -0.008 0.000 0.923 62 S CA 1.088 59.279 58.200 -0.014 0.000 1.172 62 S CB -0.967 62.224 63.200 -0.015 0.000 0.833 62 S HN -0.080 8.222 8.310 -0.013 0.000 0.528 63 D N -0.490 119.908 120.400 -0.003 0.000 2.482 63 D HA 0.127 4.771 4.640 0.005 0.000 0.251 63 D C 1.050 177.361 176.300 0.019 0.000 1.073 63 D CA -0.098 53.906 54.000 0.006 0.000 0.892 63 D CB 0.008 40.813 40.800 0.009 0.000 1.202 63 D HN -0.143 8.224 8.370 -0.005 0.000 0.496 64 G N 1.633 110.441 108.800 0.014 0.000 2.491 64 G HA2 -0.333 3.661 3.960 0.058 0.000 0.218 64 G HA3 -0.333 3.717 3.960 0.001 -0.090 0.218 64 G C -0.003 174.910 174.900 0.022 0.000 1.180 64 G CA 1.328 46.443 45.100 0.024 0.000 0.774 64 G HN -0.389 7.995 8.290 0.002 -0.093 0.562 65 K N -0.620 119.773 120.400 -0.012 0.000 2.578 65 K HA 0.220 4.540 4.320 0.000 0.000 0.250 65 K C -1.760 174.828 176.600 -0.020 0.000 0.955 65 K CA -0.929 55.345 56.287 -0.022 0.000 0.825 65 K CB 1.915 34.375 32.500 -0.066 0.000 1.151 65 K HN -0.696 7.540 8.250 -0.023 0.000 0.432 66 I N -0.020 120.547 120.570 -0.005 0.000 2.563 66 I HA 0.420 4.827 4.170 -0.009 -0.242 0.281 66 I C -1.472 174.648 176.117 0.005 0.000 1.110 66 I CA -1.065 60.233 61.300 -0.003 0.000 1.073 66 I CB -0.159 37.840 38.000 -0.002 0.000 1.215 66 I HN 0.218 8.432 8.210 0.007 0.000 0.460 67 S N 6.769 122.475 115.700 0.010 0.000 3.809 67 S HA -0.026 4.449 4.470 0.008 0.000 0.271 67 S C -0.412 174.226 174.600 0.063 0.000 1.188 67 S CA 0.634 58.847 58.200 0.022 0.000 1.861 67 S CB 0.085 63.302 63.200 0.028 0.000 1.411 67 S HN -0.263 8.208 8.310 0.009 -0.156 0.257 68 K N 3.313 123.775 120.400 0.103 0.000 2.218 68 K HA -0.353 4.196 4.320 0.381 0.000 0.205 68 K C 1.558 178.246 176.600 0.146 0.000 1.046 68 K CA 2.690 59.118 56.287 0.234 0.000 0.933 68 K CB -0.273 32.377 32.500 0.251 0.000 0.728 68 K HN 0.356 8.656 8.250 0.083 0.000 0.454 69 E N -0.733 119.479 120.200 0.020 0.000 2.070 69 E HA -0.446 3.843 4.350 -0.102 0.000 0.197 69 E C 2.126 178.721 176.600 -0.010 0.000 1.004 69 E CA 3.252 59.622 56.400 -0.050 0.000 0.805 69 E CB -1.692 27.960 29.700 -0.080 0.000 0.744 69 E HN 0.364 8.708 8.360 0.012 0.023 0.451 70 E N -0.528 119.689 120.200 0.028 0.000 2.150 70 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 70 E C 2.126 178.800 176.600 0.124 0.000 0.985 70 E CA 2.345 58.767 56.400 0.037 0.000 0.814 70 E CB -0.745 28.971 29.700 0.026 0.000 0.752 70 E HN -0.151 8.131 8.360 0.029 0.096 0.466 71 F N 2.142 122.072 119.950 -0.034 0.000 2.031 71 F HA -0.330 4.184 4.527 -0.021 0.000 0.295 71 F C 1.697 177.488 175.800 -0.016 0.000 1.133 71 F CA 1.603 59.592 58.000 -0.018 0.000 1.188 71 F CB 0.192 39.192 39.000 0.001 0.000 0.974 71 F HN -0.113 8.214 8.300 0.246 0.121 0.473 72 L N -4.147 117.048 121.223 -0.048 0.000 2.217 72 L HA -0.176 3.996 4.340 -0.281 0.000 0.211 72 L C 1.459 178.324 176.870 -0.008 0.000 1.107 72 L CA 3.384 58.139 54.840 -0.143 0.000 0.783 72 L CB -0.171 41.828 42.059 -0.101 0.000 0.919 72 L HN 0.700 8.846 8.230 0.078 0.131 0.442 73 N N -2.604 116.097 118.700 0.002 0.000 2.373 73 N HA -0.012 4.834 4.740 0.176 0.000 0.181 73 N C 0.001 175.511 175.510 -0.000 0.000 1.082 73 N CA 1.871 54.925 53.050 0.005 0.000 0.885 73 N CB 1.029 39.402 38.487 -0.190 0.000 0.977 73 N HN 0.558 8.785 8.380 -0.009 0.148 0.462 74 A N -2.773 120.044 122.820 -0.005 0.000 2.340 74 A HA 0.393 4.706 4.320 -0.012 0.000 0.213 74 A C 0.456 178.027 177.584 -0.022 0.000 1.299 74 A CA 0.573 52.607 52.037 -0.006 0.000 0.994 74 A CB 1.642 20.647 19.000 0.009 0.000 1.132 74 A HN 0.237 8.163 8.150 0.012 0.231 0.519 75 N N 0.051 118.733 118.700 -0.029 0.000 2.069 75 N HA -0.360 4.405 4.740 0.041 0.000 0.191 75 N C 1.775 177.167 175.510 -0.198 0.000 1.031 75 N CA 3.902 56.922 53.050 -0.049 0.000 0.852 75 N CB -0.585 37.835 38.487 -0.112 0.000 1.018 75 N HN 0.561 8.822 8.380 -0.019 0.108 0.423 76 A N -0.701 121.866 122.820 -0.422 0.000 1.897 76 A HA -0.234 3.659 4.320 -0.711 0.000 0.215 76 A C 2.117 179.503 177.584 -0.329 0.000 1.181 76 A CA 3.078 54.671 52.037 -0.741 0.000 0.620 76 A CB -0.793 17.106 19.000 -1.835 0.000 0.821 76 A HN 0.206 8.121 8.150 -0.392 0.000 0.443 77 E N -1.494 118.600 120.200 -0.175 0.000 2.152 77 E HA -0.235 4.095 4.350 -0.034 0.000 0.192 77 E C 1.674 178.250 176.600 -0.040 0.000 0.983 77 E CA 2.260 58.629 56.400 -0.052 0.000 0.818 77 E CB -0.176 29.530 29.700 0.011 0.000 0.758 77 E HN -0.224 7.975 8.360 -0.170 0.060 0.467 78 L N -2.710 118.486 121.223 -0.046 0.000 2.341 78 L HA 0.093 4.425 4.340 -0.012 0.000 0.214 78 L C 1.250 178.106 176.870 -0.023 0.000 1.115 78 L CA 2.410 57.237 54.840 -0.020 0.000 0.820 78 L CB 0.249 42.306 42.059 -0.002 0.000 0.944 78 L HN 0.298 8.258 8.230 -0.064 0.232 0.452 79 L N -4.949 116.245 121.223 -0.049 0.000 2.298 79 L HA 0.290 4.621 4.340 -0.014 0.000 0.209 79 L C 0.886 177.740 176.870 -0.027 0.000 1.084 79 L CA 0.347 55.166 54.840 -0.035 0.000 0.816 79 L CB -0.023 42.006 42.059 -0.050 0.000 0.967 79 L HN -0.157 7.798 8.230 -0.088 0.222 0.460 80 C N 3.199 122.473 119.300 -0.043 0.000 2.155 80 C HA -0.313 4.151 4.460 0.007 0.000 0.396 80 C C -0.374 174.620 174.990 0.006 0.000 1.545 80 C CA 1.936 60.949 59.018 -0.008 0.000 1.442 80 C CB 0.249 27.987 27.740 -0.004 0.000 2.553 80 C HN 0.042 8.104 8.230 -0.079 0.120 0.598 81 Q N 4.107 123.917 119.800 0.017 0.000 2.027 81 Q HA 0.062 4.410 4.340 0.014 0.000 0.230 81 Q C -0.974 175.037 176.000 0.019 0.000 0.830 81 Q CA -0.909 54.903 55.803 0.015 0.000 0.979 81 Q CB -1.100 27.645 28.738 0.012 0.000 1.289 81 Q HN 0.083 8.368 8.270 0.025 0.000 0.394 82 L N 1.430 122.667 121.223 0.024 0.000 2.483 82 L HA -0.130 4.223 4.340 0.023 0.000 0.277 82 L C 0.493 177.372 176.870 0.016 0.000 1.248 82 L CA 0.213 55.066 54.840 0.022 0.000 0.825 82 L CB 0.571 42.646 42.059 0.026 0.000 1.096 82 L HN -0.011 8.235 8.230 0.028 0.000 0.512 83 K N 0.000 120.408 120.400 0.013 0.000 2.780 83 K HA 0.000 4.326 4.320 0.010 0.000 0.191 83 K CA 0.000 56.293 56.287 0.010 0.000 0.838 83 K CB 0.000 32.505 32.500 0.009 0.000 1.064 83 K HN 0.000 8.258 8.250 0.014 0.000 0.543