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 1yx7_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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 2.762 125.578 122.820 -0.005 0.000 2.613 2 A HA -0.092 4.225 4.320 -0.006 0.000 0.230 2 A C 0.492 178.072 177.584 -0.008 0.000 1.051 2 A CA 0.143 52.176 52.037 -0.006 0.000 0.754 2 A CB -0.066 18.930 19.000 -0.007 0.000 0.979 2 A HN 0.162 8.309 8.150 -0.005 0.000 0.510 3 C N -0.927 118.369 119.300 -0.008 0.000 0.168 3 C HA -0.394 4.060 4.460 -0.009 0.000 0.017 3 C C -0.457 174.527 174.990 -0.010 0.000 0.171 3 C CA 1.133 60.145 59.018 -0.010 0.000 0.499 3 C CB 0.243 27.976 27.740 -0.013 0.000 3.212 3 C HN 0.170 8.396 8.230 -0.007 0.000 1.118 4 K N -2.057 118.336 120.400 -0.013 0.000 2.160 4 K HA 0.099 4.412 4.320 -0.012 0.000 0.251 4 K C -1.710 174.878 176.600 -0.020 0.000 0.760 4 K CA -0.402 55.878 56.287 -0.013 0.000 0.613 4 K CB 0.735 33.231 32.500 -0.007 0.000 1.455 4 K HN -0.196 8.045 8.250 -0.016 0.000 0.378 5 V N 1.640 121.543 119.914 -0.019 0.000 2.427 5 V HA 0.150 4.242 4.120 -0.046 0.000 0.286 5 V C -0.935 175.143 176.094 -0.026 0.000 1.034 5 V CA -0.191 62.090 62.300 -0.032 0.000 0.893 5 V CB 0.187 31.993 31.823 -0.028 0.000 0.982 5 V HN -0.010 8.174 8.190 -0.010 0.000 0.452 6 K N 3.532 123.902 120.400 -0.049 0.000 1.022 6 K HA -0.085 4.228 4.320 -0.012 0.000 0.063 6 K C 0.012 176.582 176.600 -0.050 0.000 2.423 6 K CA 0.389 56.659 56.287 -0.029 0.000 0.980 6 K CB -0.548 31.950 32.500 -0.003 0.000 2.701 6 K HN 0.424 8.628 8.250 -0.077 0.000 0.319 7 A N 1.496 124.281 122.820 -0.059 0.000 2.248 7 A HA -0.067 4.217 4.320 -0.060 0.000 0.210 7 A C 1.254 178.793 177.584 -0.076 0.000 1.174 7 A CA 1.776 53.776 52.037 -0.061 0.000 0.750 7 A CB -1.148 17.822 19.000 -0.049 0.000 0.780 7 A HN 0.556 8.674 8.150 -0.053 0.000 0.478 8 E N -1.510 118.614 120.200 -0.127 0.000 2.284 8 E HA -0.375 3.880 4.350 -0.159 0.000 0.200 8 E C 0.869 177.418 176.600 -0.085 0.000 1.008 8 E CA 2.360 58.648 56.400 -0.187 0.000 0.829 8 E CB -1.137 28.284 29.700 -0.466 0.000 0.744 8 E HN 0.517 8.674 8.360 -0.139 0.119 0.491 9 L N -5.502 115.703 121.223 -0.031 0.000 2.217 9 L HA -0.045 4.380 4.340 0.143 0.000 0.211 9 L C 1.736 178.646 176.870 0.067 0.000 1.107 9 L CA 1.920 56.791 54.840 0.051 0.000 0.783 9 L CB -1.324 40.719 42.059 -0.027 0.000 0.919 9 L HN -0.864 7.271 8.230 -0.053 0.063 0.442 10 E N 0.362 120.560 120.200 -0.004 0.000 2.268 10 E HA -0.299 4.066 4.350 0.025 0.000 0.195 10 E C 1.692 178.350 176.600 0.096 0.000 0.995 10 E CA 2.768 59.185 56.400 0.028 0.000 0.836 10 E CB -0.331 29.361 29.700 -0.014 0.000 0.763 10 E HN 0.801 8.962 8.360 -0.037 0.176 0.491 11 A N -0.187 122.675 122.820 0.070 0.000 1.840 11 A HA -0.181 4.172 4.320 0.056 0.000 0.214 11 A C 2.121 179.769 177.584 0.106 0.000 1.198 11 A CA 2.788 54.864 52.037 0.064 0.000 0.608 11 A CB -1.011 17.999 19.000 0.017 0.000 0.839 11 A HN -0.566 7.449 8.150 0.037 0.156 0.443 12 A N -1.222 121.679 122.820 0.136 0.000 1.898 12 A HA -0.236 4.130 4.320 0.077 0.000 0.216 12 A C 2.051 179.717 177.584 0.137 0.000 1.181 12 A CA 2.700 54.813 52.037 0.126 0.000 0.620 12 A CB -0.583 18.502 19.000 0.142 0.000 0.819 12 A HN -0.437 7.794 8.150 0.136 0.000 0.442 13 F N -1.716 118.256 119.950 0.037 0.000 2.051 13 F HA -0.384 4.169 4.527 0.044 0.000 0.296 13 F C 1.934 177.766 175.800 0.052 0.000 1.122 13 F CA 4.413 62.439 58.000 0.043 0.000 1.201 13 F CB -0.183 38.840 39.000 0.039 0.000 0.978 13 F HN -0.233 8.359 8.300 0.486 0.000 0.472 14 K N -3.542 117.007 120.400 0.248 0.000 2.280 14 K HA -0.242 4.172 4.320 0.157 0.000 0.202 14 K C 1.339 178.020 176.600 0.136 0.000 1.047 14 K CA 1.839 58.220 56.287 0.157 0.000 0.942 14 K CB -0.707 31.860 32.500 0.112 0.000 0.739 14 K HN -0.146 8.147 8.250 0.268 0.119 0.457 15 K N -3.125 117.355 120.400 0.133 0.000 2.348 15 K HA 0.076 4.504 4.320 0.181 0.000 0.194 15 K C 1.970 178.657 176.600 0.146 0.000 1.052 15 K CA 0.956 57.332 56.287 0.148 0.000 1.004 15 K CB 0.737 33.298 32.500 0.102 0.000 0.873 15 K HN -0.406 7.759 8.250 0.133 0.165 0.523 16 L N -2.443 118.804 121.223 0.040 0.000 2.044 16 L HA -0.063 4.167 4.340 -0.183 0.000 0.205 16 L C -0.676 176.183 176.870 -0.019 0.000 1.075 16 L CA 2.996 57.777 54.840 -0.098 0.000 0.747 16 L CB 0.384 42.319 42.059 -0.207 0.000 0.903 16 L HN 0.578 8.604 8.230 0.052 0.235 0.435 17 D N -3.328 117.115 120.400 0.072 0.000 2.997 17 D HA 0.201 4.994 4.640 0.255 0.000 0.362 17 D C -0.359 176.028 176.300 0.146 0.000 1.298 17 D CA -0.385 53.698 54.000 0.139 0.000 0.756 17 D CB 0.296 41.117 40.800 0.035 0.000 1.216 17 D HN -0.106 8.295 8.370 0.051 0.000 0.496 18 A N 0.084 123.010 122.820 0.178 0.000 1.969 18 A HA -0.132 4.243 4.320 0.093 0.000 0.218 18 A C 0.048 177.652 177.584 0.034 0.000 1.169 18 A CA 2.095 54.187 52.037 0.093 0.000 0.635 18 A CB 0.381 19.425 19.000 0.073 0.000 0.810 18 A HN -0.075 8.250 8.150 0.291 0.000 0.445 19 N N -6.857 111.846 118.700 0.005 0.000 1.983 19 N HA -0.008 4.724 4.740 -0.012 0.000 0.234 19 N C -0.214 175.288 175.510 -0.013 0.000 1.339 19 N CA -0.133 52.891 53.050 -0.045 0.000 0.826 19 N CB 2.047 40.456 38.487 -0.129 0.000 1.156 19 N HN -0.546 7.843 8.380 0.049 0.021 0.468 20 G N 1.979 110.827 108.800 0.079 0.000 2.527 20 G HA2 -0.290 3.986 3.960 0.527 0.000 0.183 20 G HA3 -0.290 3.788 3.960 0.197 0.000 0.183 20 G C -0.752 174.197 174.900 0.082 0.000 0.167 20 G CA 1.306 46.541 45.100 0.224 0.000 1.085 20 G HN -0.264 8.096 8.290 0.117 0.000 0.502 21 D N 1.746 122.199 120.400 0.088 0.000 2.119 21 D HA -0.010 4.651 4.640 0.035 0.000 0.311 21 D C 0.751 177.094 176.300 0.071 0.000 1.155 21 D CA 0.801 54.822 54.000 0.035 0.000 1.036 21 D CB 1.303 42.080 40.800 -0.038 0.000 1.855 21 D HN -0.162 8.331 8.370 0.206 0.000 0.523 22 G N 0.577 109.454 108.800 0.129 0.000 5.609 22 G HA2 -0.016 4.008 3.960 0.107 0.000 0.195 22 G HA3 -0.016 3.990 3.960 0.077 0.000 0.195 22 G C -1.958 173.063 174.900 0.202 0.000 0.749 22 G CA 0.731 45.905 45.100 0.124 0.000 0.662 22 G HN -0.139 8.248 8.290 0.161 0.000 0.288 23 Y N -0.645 119.649 120.300 -0.011 0.000 2.329 23 Y HA 0.318 4.861 4.550 -0.012 0.000 0.328 23 Y C -2.210 173.680 175.900 -0.017 0.000 0.992 23 Y CA -3.988 54.104 58.100 -0.013 0.000 1.151 23 Y CB 0.191 38.644 38.460 -0.011 0.000 1.150 23 Y HN -0.733 7.926 8.280 0.631 0.000 0.450 24 V N 4.950 124.779 119.914 -0.142 0.000 2.621 24 V HA -0.209 3.801 4.120 -0.183 0.000 0.300 24 V C -0.518 175.305 176.094 -0.452 0.000 1.031 24 V CA 2.062 64.224 62.300 -0.229 0.000 1.210 24 V CB 0.055 31.800 31.823 -0.131 0.000 0.864 24 V HN 0.325 8.500 8.190 -0.025 0.000 0.477 25 T N 2.328 116.620 114.554 -0.436 0.000 2.626 25 T HA 0.128 4.235 4.350 -0.406 0.000 0.299 25 T C -0.320 174.224 174.700 -0.259 0.000 1.181 25 T CA -1.705 60.123 62.100 -0.454 0.000 1.053 25 T CB 2.863 71.290 68.868 -0.734 0.000 1.566 25 T HN -0.459 7.598 8.240 -0.304 0.000 0.486 26 A N 0.228 122.909 122.820 -0.233 0.000 2.148 26 A HA -0.265 3.962 4.320 -0.156 0.000 0.222 26 A C 1.219 178.719 177.584 -0.140 0.000 1.161 26 A CA 2.792 54.716 52.037 -0.188 0.000 0.662 26 A CB -0.585 18.247 19.000 -0.279 0.000 0.799 26 A HN 0.740 8.737 8.150 -0.254 0.000 0.466 27 L N -5.591 115.551 121.223 -0.135 0.000 2.283 27 L HA -0.278 4.023 4.340 -0.066 0.000 0.217 27 L C 0.907 177.745 176.870 -0.053 0.000 1.104 27 L CA 2.474 57.267 54.840 -0.079 0.000 0.772 27 L CB -0.671 41.351 42.059 -0.062 0.000 0.899 27 L HN -0.742 7.311 8.230 -0.176 0.071 0.439 28 E N -3.929 116.234 120.200 -0.061 0.000 2.372 28 E HA -0.004 4.342 4.350 -0.007 0.000 0.201 28 E C 1.570 178.184 176.600 0.023 0.000 0.938 28 E CA 0.587 56.974 56.400 -0.022 0.000 0.944 28 E CB 0.325 30.001 29.700 -0.039 0.000 0.937 28 E HN -0.102 8.031 8.360 -0.097 0.170 0.495 29 L N 2.364 123.582 121.223 -0.009 0.000 2.129 29 L HA -0.378 4.045 4.340 0.138 0.000 0.212 29 L C 1.293 178.226 176.870 0.106 0.000 1.087 29 L CA 3.514 58.394 54.840 0.066 0.000 0.757 29 L CB -0.277 41.769 42.059 -0.021 0.000 0.896 29 L HN -0.745 7.293 8.230 -0.067 0.152 0.434 30 Q N -1.512 118.301 119.800 0.021 0.000 2.084 30 Q HA -0.340 4.007 4.340 0.011 0.000 0.202 30 Q C 2.287 178.303 176.000 0.027 0.000 0.978 30 Q CA 3.462 59.272 55.803 0.012 0.000 0.844 30 Q CB -1.323 27.407 28.738 -0.013 0.000 0.898 30 Q HN 0.595 8.838 8.270 -0.019 0.016 0.426 31 T N 2.019 116.600 114.554 0.045 0.000 2.821 31 T HA -0.266 4.094 4.350 0.018 0.000 0.267 31 T C 1.844 176.589 174.700 0.076 0.000 1.046 31 T CA 3.682 65.809 62.100 0.045 0.000 1.139 31 T CB -0.470 68.426 68.868 0.047 0.000 0.871 31 T HN -0.775 7.374 8.240 0.040 0.115 0.454 32 F N 4.231 124.162 119.950 -0.031 0.000 2.102 32 F HA -0.285 4.231 4.527 -0.018 0.000 0.298 32 F C 1.759 177.537 175.800 -0.038 0.000 1.105 32 F CA 3.790 61.776 58.000 -0.023 0.000 1.239 32 F CB -0.063 38.932 39.000 -0.010 0.000 0.991 32 F HN 0.594 8.826 8.300 0.235 0.210 0.474 33 M N -2.093 117.486 119.600 -0.036 0.000 2.175 33 M HA -0.404 3.896 4.480 -0.299 0.000 0.264 33 M C 1.713 177.909 176.300 -0.174 0.000 1.063 33 M CA 3.589 58.795 55.300 -0.156 0.000 1.119 33 M CB 0.591 33.174 32.600 -0.029 0.000 1.377 33 M HN 0.673 8.838 8.290 0.133 0.204 0.415 34 V N -5.782 114.073 119.914 -0.099 0.000 2.591 34 V HA -0.028 4.200 4.120 -0.090 -0.161 0.249 34 V C 2.100 178.129 176.094 -0.109 0.000 1.053 34 V CA 2.983 65.231 62.300 -0.085 0.000 1.068 34 V CB -0.906 30.892 31.823 -0.042 0.000 0.689 34 V HN 0.240 8.179 8.190 -0.050 0.221 0.462 35 T N 1.966 116.446 114.554 -0.123 0.000 2.985 35 T HA -0.061 4.237 4.350 -0.088 0.000 0.266 35 T C -0.216 174.358 174.700 -0.210 0.000 1.076 35 T CA 3.149 65.174 62.100 -0.123 0.000 1.135 35 T CB 0.834 69.663 68.868 -0.065 0.000 0.890 35 T HN 0.395 8.352 8.240 -0.106 0.219 0.480 36 L N -4.014 116.995 121.223 -0.357 0.000 2.399 36 L HA 0.465 4.622 4.340 -0.304 0.000 0.266 36 L C -0.590 175.953 176.870 -0.544 0.000 1.516 36 L CA -0.399 54.180 54.840 -0.434 0.000 0.715 36 L CB 0.781 42.525 42.059 -0.524 0.000 0.933 36 L HN -0.294 7.477 8.230 -0.379 0.231 0.524 37 D N 3.055 123.222 120.400 -0.388 0.000 2.271 37 D HA -0.318 4.052 4.640 -0.379 0.043 0.207 37 D C 0.211 176.155 176.300 -0.594 0.000 0.983 37 D CA 2.836 56.605 54.000 -0.385 0.000 0.878 37 D CB -0.508 40.159 40.800 -0.223 0.000 0.920 37 D HN -0.252 7.948 8.370 -0.283 0.000 0.479 38 A N -4.586 117.888 122.820 -0.577 0.000 2.631 38 A HA 0.216 4.002 4.320 -0.889 0.000 0.294 38 A C -0.869 176.422 177.584 -0.488 0.000 1.156 38 A CA -0.935 50.732 52.037 -0.617 0.000 0.963 38 A CB -0.786 18.081 19.000 -0.221 0.000 1.202 38 A HN -0.563 7.279 8.150 -0.423 0.054 0.523 39 Y N -5.660 114.536 120.300 -0.174 0.000 4.396 39 Y HA -0.493 3.888 4.550 -0.282 0.000 0.216 39 Y C 0.247 176.088 175.900 -0.099 0.000 1.080 39 Y CA -0.181 57.824 58.100 -0.158 0.000 1.811 39 Y CB -3.120 35.318 38.460 -0.036 0.000 1.591 39 Y HN 0.160 7.692 8.280 -0.959 0.172 0.626 40 K N -0.731 119.647 120.400 -0.036 0.000 3.319 40 K HA -0.212 4.125 4.320 0.029 0.000 0.296 40 K C -1.006 175.582 176.600 -0.019 0.000 0.916 40 K CA 0.656 56.935 56.287 -0.013 0.000 1.103 40 K CB -2.428 30.044 32.500 -0.046 0.000 1.142 40 K HN 0.099 8.182 8.250 -0.152 0.076 0.416 41 A N -3.173 119.649 122.820 0.004 0.000 2.449 41 A HA 0.251 4.577 4.320 0.009 0.000 0.238 41 A C -1.206 176.410 177.584 0.053 0.000 1.009 41 A CA 0.015 52.058 52.037 0.010 0.000 1.136 41 A CB 0.899 19.886 19.000 -0.022 0.000 1.152 41 A HN 0.592 8.623 8.150 0.038 0.141 0.469 42 L N -4.191 117.079 121.223 0.079 0.000 2.583 42 L HA 0.382 4.789 4.340 0.112 0.000 0.165 42 L C 0.807 177.712 176.870 0.057 0.000 1.560 42 L CA 0.841 55.739 54.840 0.096 0.000 3.120 42 L CB -0.427 41.706 42.059 0.122 0.000 2.974 42 L HN -0.402 7.875 8.230 0.079 0.000 0.955 43 S N -1.024 114.702 115.700 0.044 0.000 4.150 43 S HA -0.611 3.870 4.470 0.019 0.000 0.537 43 S C 1.428 176.042 174.600 0.024 0.000 1.375 43 S CA 3.006 61.221 58.200 0.026 0.000 3.753 43 S CB -2.227 60.985 63.200 0.021 0.000 1.831 43 S HN -0.041 8.297 8.310 0.047 0.000 0.455 44 K N 2.733 123.148 120.400 0.024 0.000 2.059 44 K HA -0.256 4.073 4.320 0.016 0.000 0.212 44 K C 0.290 176.905 176.600 0.024 0.000 1.050 44 K CA 1.995 58.294 56.287 0.020 0.000 0.927 44 K CB 0.432 32.944 32.500 0.019 0.000 0.714 44 K HN 0.139 8.401 8.250 0.024 0.003 0.447 45 D N -9.680 110.741 120.400 0.035 0.000 3.861 45 D HA -0.096 4.571 4.640 0.045 0.000 0.153 45 D C -0.245 176.084 176.300 0.048 0.000 0.639 45 D CA 0.543 54.566 54.000 0.039 0.000 0.770 45 D CB -2.360 38.455 40.800 0.025 0.000 1.385 45 D HN -0.072 8.221 8.370 0.041 0.101 0.314 46 K N -1.154 119.279 120.400 0.055 0.000 2.555 46 K HA -0.088 4.457 4.320 0.048 -0.196 0.193 46 K C 0.525 177.184 176.600 0.097 0.000 1.032 46 K CA 1.498 57.819 56.287 0.058 0.000 1.004 46 K CB -0.437 32.089 32.500 0.043 0.000 0.804 46 K HN -0.523 7.758 8.250 0.051 0.000 0.496 47 V N -2.301 117.693 119.914 0.134 0.000 2.685 47 V HA -0.151 4.158 4.120 0.314 0.000 0.244 47 V C 0.902 177.079 176.094 0.138 0.000 1.054 47 V CA 2.513 64.958 62.300 0.241 0.000 1.076 47 V CB 0.230 32.256 31.823 0.337 0.000 0.725 47 V HN -0.390 7.769 8.190 0.109 0.096 0.467 48 K N -0.102 120.340 120.400 0.070 0.000 2.228 48 K HA -0.207 4.112 4.320 -0.003 0.000 0.202 48 K C 2.134 178.747 176.600 0.022 0.000 1.051 48 K CA 3.198 59.498 56.287 0.022 0.000 0.960 48 K CB -0.576 31.931 32.500 0.011 0.000 0.743 48 K HN -0.583 7.710 8.250 0.072 0.000 0.458 49 E N -1.494 118.727 120.200 0.036 0.000 2.267 49 E HA -0.336 4.025 4.350 0.019 0.000 0.197 49 E C 0.288 176.906 176.600 0.029 0.000 0.998 49 E CA 2.450 58.866 56.400 0.028 0.000 0.830 49 E CB -0.571 29.148 29.700 0.031 0.000 0.751 49 E HN -0.430 7.937 8.360 0.047 0.022 0.491 50 A N -3.820 119.026 122.820 0.044 0.000 2.055 50 A HA 0.164 4.503 4.320 0.033 0.000 0.205 50 A C 1.436 179.030 177.584 0.017 0.000 1.235 50 A CA 0.979 53.042 52.037 0.045 0.000 0.822 50 A CB 0.802 19.853 19.000 0.086 0.000 0.903 50 A HN -0.705 7.437 8.150 0.061 0.045 0.473 51 S N 0.049 115.747 115.700 -0.004 0.000 2.414 51 S HA -0.282 4.143 4.470 -0.075 0.000 0.227 51 S C 1.775 176.345 174.600 -0.050 0.000 1.022 51 S CA 2.514 60.675 58.200 -0.065 0.000 0.958 51 S CB -0.012 63.105 63.200 -0.139 0.000 0.797 51 S HN -0.348 7.893 8.310 0.018 0.080 0.493 52 A N 1.921 124.724 122.820 -0.028 0.000 1.940 52 A HA -0.352 3.951 4.320 -0.030 0.000 0.219 52 A C 1.991 179.563 177.584 -0.020 0.000 1.176 52 A CA 3.397 55.420 52.037 -0.023 0.000 0.631 52 A CB -0.546 18.447 19.000 -0.011 0.000 0.814 52 A HN 0.688 8.693 8.150 -0.016 0.135 0.446 53 K N -3.893 116.499 120.400 -0.014 0.000 2.167 53 K HA -0.191 4.122 4.320 -0.010 0.000 0.203 53 K C 1.656 178.245 176.600 -0.019 0.000 1.052 53 K CA 2.410 58.690 56.287 -0.011 0.000 0.956 53 K CB -0.194 32.304 32.500 -0.004 0.000 0.735 53 K HN -0.060 8.173 8.250 -0.010 0.012 0.451 54 L N -2.866 118.340 121.223 -0.027 0.000 2.240 54 L HA 0.031 4.352 4.340 -0.031 0.000 0.211 54 L C 1.945 178.784 176.870 -0.051 0.000 1.106 54 L CA 2.182 56.999 54.840 -0.039 0.000 0.793 54 L CB 0.275 42.305 42.059 -0.048 0.000 0.927 54 L HN -0.765 7.353 8.230 -0.026 0.097 0.446 55 I N -6.003 114.535 120.570 -0.053 0.000 2.761 55 I HA -0.164 3.968 4.170 -0.064 0.000 0.261 55 I C 1.372 177.466 176.117 -0.037 0.000 1.198 55 I CA 2.524 63.791 61.300 -0.054 0.000 1.482 55 I CB -0.733 37.233 38.000 -0.057 0.000 1.100 55 I HN 0.833 8.783 8.210 -0.049 0.231 0.445 56 K N -1.314 119.069 120.400 -0.028 0.000 2.439 56 K HA -0.168 4.141 4.320 -0.018 0.000 0.197 56 K C 0.326 176.916 176.600 -0.017 0.000 1.041 56 K CA 1.696 57.972 56.287 -0.019 0.000 0.970 56 K CB -0.447 32.045 32.500 -0.014 0.000 0.773 56 K HN -0.523 7.566 8.250 -0.028 0.144 0.479 57 M N -4.594 114.993 119.600 -0.022 0.000 2.428 57 M HA 0.081 4.554 4.480 -0.010 0.000 0.239 57 M C -0.185 176.104 176.300 -0.018 0.000 1.121 57 M CA 0.663 55.953 55.300 -0.017 0.000 1.019 57 M CB 0.889 33.478 32.600 -0.019 0.000 1.485 57 M HN -0.813 7.282 8.290 -0.029 0.178 0.484 58 A N -3.488 119.316 122.820 -0.026 0.000 2.260 58 A HA 0.157 4.470 4.320 -0.012 0.000 0.153 58 A C -1.263 176.304 177.584 -0.029 0.000 1.906 58 A CA 0.359 52.381 52.037 -0.026 0.000 1.444 58 A CB 1.709 20.683 19.000 -0.044 0.000 1.615 58 A HN -0.390 7.558 8.150 -0.030 0.184 0.356 59 D N 1.174 121.551 120.400 -0.038 0.000 2.468 59 D HA 0.146 4.766 4.640 -0.033 0.000 0.218 59 D C -0.661 175.623 176.300 -0.027 0.000 1.155 59 D CA -0.139 53.839 54.000 -0.037 0.000 0.924 59 D CB -0.164 40.605 40.800 -0.052 0.000 1.029 59 D HN 0.322 8.546 8.370 -0.042 0.121 0.515 60 K N 3.156 123.544 120.400 -0.019 0.000 2.474 60 K HA 0.186 4.497 4.320 -0.015 0.000 0.202 60 K C -0.014 176.580 176.600 -0.011 0.000 1.248 60 K CA 0.737 57.016 56.287 -0.014 0.000 0.946 60 K CB 0.900 33.395 32.500 -0.009 0.000 1.102 60 K HN -0.134 8.106 8.250 -0.017 0.000 0.541 61 N N -2.605 116.088 118.700 -0.010 0.000 2.073 61 N HA -0.029 4.706 4.740 -0.008 0.000 0.227 61 N C -0.543 174.962 175.510 -0.008 0.000 1.367 61 N CA 0.184 53.229 53.050 -0.008 0.000 0.775 61 N CB 0.884 39.368 38.487 -0.004 0.000 1.234 61 N HN -0.231 8.142 8.380 -0.011 0.000 0.512 62 S N -1.043 114.650 115.700 -0.012 0.000 4.059 62 S HA -0.185 4.275 4.470 -0.017 0.000 0.616 62 S C -2.010 172.586 174.600 -0.007 0.000 0.646 62 S CA 0.715 58.908 58.200 -0.011 0.000 1.296 62 S CB -0.765 62.431 63.200 -0.006 0.000 0.707 62 S HN -0.114 8.187 8.310 -0.015 0.000 0.797 63 D N 1.732 122.125 120.400 -0.012 0.000 2.212 63 D HA 0.137 4.778 4.640 0.003 0.000 0.311 63 D C 1.204 177.496 176.300 -0.014 0.000 1.091 63 D CA 0.714 54.712 54.000 -0.004 0.000 0.910 63 D CB 1.000 41.802 40.800 0.003 0.000 1.707 63 D HN 0.144 8.502 8.370 -0.019 0.000 0.522 64 G N 1.741 110.520 108.800 -0.036 0.000 2.679 64 G HA2 -0.300 3.613 3.960 -0.078 0.000 0.217 64 G HA3 -0.300 3.823 3.960 -0.082 -0.212 0.217 64 G C -0.132 174.719 174.900 -0.083 0.000 1.267 64 G CA 1.363 46.421 45.100 -0.071 0.000 0.799 64 G HN -0.300 8.063 8.290 -0.034 -0.094 0.606 65 K N -0.555 119.803 120.400 -0.069 0.000 2.507 65 K HA 0.225 4.515 4.320 -0.049 0.000 0.251 65 K C -1.506 175.080 176.600 -0.022 0.000 0.943 65 K CA -1.072 55.181 56.287 -0.055 0.000 0.794 65 K CB 2.281 34.734 32.500 -0.079 0.000 1.188 65 K HN -0.655 7.679 8.250 -0.064 -0.122 0.428 66 I N 1.042 121.612 120.570 -0.001 0.000 2.641 66 I HA 0.558 4.977 4.170 0.014 -0.241 0.275 66 I C -1.529 174.601 176.117 0.023 0.000 1.129 66 I CA -1.461 59.846 61.300 0.012 0.000 1.094 66 I CB -0.767 37.239 38.000 0.009 0.000 1.232 66 I HN 0.316 8.527 8.210 0.002 0.000 0.503 67 S N 4.937 120.660 115.700 0.039 0.000 3.318 67 S HA 0.060 4.541 4.470 0.018 0.000 0.286 67 S C -0.425 174.224 174.600 0.081 0.000 1.235 67 S CA 0.536 58.757 58.200 0.035 0.000 1.654 67 S CB 0.666 63.879 63.200 0.022 0.000 1.372 67 S HN 0.171 8.773 8.310 0.049 -0.262 0.328 68 K N 2.820 123.258 120.400 0.063 0.000 2.163 68 K HA -0.449 3.963 4.320 0.155 0.000 0.210 68 K C 1.315 178.060 176.600 0.242 0.000 1.048 68 K CA 3.144 59.525 56.287 0.157 0.000 0.928 68 K CB -0.437 32.157 32.500 0.157 0.000 0.716 68 K HN 0.371 8.634 8.250 0.022 0.000 0.459 69 E N -0.904 119.388 120.200 0.152 0.000 2.049 69 E HA -0.441 3.980 4.350 0.119 0.000 0.198 69 E C 2.147 178.812 176.600 0.108 0.000 1.007 69 E CA 3.249 59.712 56.400 0.106 0.000 0.809 69 E CB -1.710 28.006 29.700 0.026 0.000 0.749 69 E HN 0.409 8.820 8.360 0.116 0.019 0.450 70 E N -0.391 119.871 120.200 0.104 0.000 2.204 70 E HA -0.273 4.103 4.350 0.043 0.000 0.195 70 E C 2.314 179.008 176.600 0.156 0.000 0.990 70 E CA 2.253 58.709 56.400 0.093 0.000 0.821 70 E CB -0.825 28.924 29.700 0.081 0.000 0.750 70 E HN 0.065 8.475 8.360 0.093 0.005 0.477 71 F N 1.763 121.729 119.950 0.026 0.000 2.060 71 F HA -0.320 4.216 4.527 0.015 0.000 0.295 71 F C 1.869 177.694 175.800 0.043 0.000 1.120 71 F CA 3.267 61.286 58.000 0.031 0.000 1.205 71 F CB 0.489 39.515 39.000 0.044 0.000 0.986 71 F HN 0.088 8.403 8.300 0.332 0.185 0.470 72 L N -2.861 118.498 121.223 0.228 0.000 2.179 72 L HA -0.244 4.166 4.340 0.116 0.000 0.208 72 L C 1.630 178.602 176.870 0.170 0.000 1.096 72 L CA 3.726 58.677 54.840 0.185 0.000 0.779 72 L CB -0.235 41.990 42.059 0.277 0.000 0.922 72 L HN 0.887 9.178 8.230 0.321 0.131 0.443 73 N N -0.801 117.978 118.700 0.132 0.000 2.331 73 N HA -0.214 4.638 4.740 0.186 0.000 0.180 73 N C 1.267 176.787 175.510 0.016 0.000 1.019 73 N CA 3.160 56.259 53.050 0.082 0.000 0.881 73 N CB 0.317 38.787 38.487 -0.028 0.000 0.972 73 N HN 0.895 9.214 8.380 0.134 0.141 0.435 74 A N -1.989 120.820 122.820 -0.020 0.000 2.197 74 A HA 0.221 4.503 4.320 -0.063 0.000 0.210 74 A C 1.057 178.545 177.584 -0.160 0.000 1.180 74 A CA 1.170 53.165 52.037 -0.070 0.000 0.846 74 A CB 0.478 19.454 19.000 -0.040 0.000 0.884 74 A HN 0.320 8.245 8.150 0.012 0.233 0.487 75 N N 0.764 119.337 118.700 -0.212 0.000 2.011 75 N HA -0.396 4.064 4.740 -0.368 0.059 0.199 75 N C 1.800 177.086 175.510 -0.373 0.000 1.047 75 N CA 3.511 56.367 53.050 -0.324 0.000 0.863 75 N CB -0.730 37.585 38.487 -0.287 0.000 1.056 75 N HN 0.411 8.507 8.380 -0.133 0.205 0.427 76 A N -1.295 121.158 122.820 -0.612 0.000 1.930 76 A HA -0.130 3.789 4.320 -0.669 0.000 0.215 76 A C 2.169 179.499 177.584 -0.423 0.000 1.176 76 A CA 2.657 54.162 52.037 -0.886 0.000 0.632 76 A CB -0.670 16.667 19.000 -2.773 0.000 0.819 76 A HN -0.503 7.287 8.150 -0.601 0.000 0.445 77 E N -1.667 118.377 120.200 -0.260 0.000 2.051 77 E HA -0.256 4.067 4.350 -0.044 0.000 0.192 77 E C 1.600 178.143 176.600 -0.094 0.000 0.991 77 E CA 2.821 59.166 56.400 -0.090 0.000 0.799 77 E CB -0.160 29.526 29.700 -0.024 0.000 0.748 77 E HN 0.003 8.201 8.360 -0.270 0.000 0.449 78 L N -4.727 116.425 121.223 -0.118 0.000 2.341 78 L HA 0.046 4.344 4.340 -0.070 0.000 0.214 78 L C 1.309 178.115 176.870 -0.107 0.000 1.115 78 L CA 2.135 56.917 54.840 -0.096 0.000 0.820 78 L CB 0.120 42.122 42.059 -0.096 0.000 0.944 78 L HN 0.283 8.260 8.230 -0.145 0.166 0.452 79 L N -2.170 118.963 121.223 -0.150 0.000 2.416 79 L HA -0.025 4.250 4.340 -0.108 0.000 0.216 79 L C 1.081 177.886 176.870 -0.108 0.000 1.098 79 L CA 0.194 54.952 54.840 -0.136 0.000 0.840 79 L CB 0.354 42.307 42.059 -0.177 0.000 0.981 79 L HN -0.441 7.446 8.230 -0.197 0.224 0.462 80 C N 1.759 120.988 119.300 -0.117 0.000 2.746 80 C HA -0.274 4.149 4.460 -0.062 0.000 0.403 80 C C -0.558 174.409 174.990 -0.039 0.000 1.270 80 C CA 2.376 61.353 59.018 -0.068 0.000 1.978 80 C CB 0.438 28.150 27.740 -0.046 0.000 2.724 80 C HN 0.195 8.118 8.230 -0.152 0.216 0.678 81 Q N 4.490 124.278 119.800 -0.020 0.000 2.710 81 Q HA -0.140 4.196 4.340 -0.006 0.000 0.178 81 Q C -2.199 173.792 176.000 -0.014 0.000 1.358 81 Q CA 0.625 56.420 55.803 -0.013 0.000 0.379 81 Q CB 0.153 28.882 28.738 -0.015 0.000 0.558 81 Q HN 0.309 8.572 8.270 -0.012 0.000 0.321 82 L N -2.659 118.559 121.223 -0.008 0.000 2.996 82 L HA 0.196 4.532 4.340 -0.008 0.000 0.290 82 L C -1.804 175.064 176.870 -0.004 0.000 0.835 82 L CA -0.042 54.793 54.840 -0.008 0.000 1.107 82 L CB -0.244 41.807 42.059 -0.012 0.000 1.736 82 L HN -0.441 7.786 8.230 -0.005 0.000 0.365 83 K N 0.000 120.398 120.400 -0.004 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 83 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 83 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 83 K HN 0.000 8.247 8.250 -0.005 0.000 0.543