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 2e7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDSK DLALCSMILT EMETHEDAWP FLLPVNLKLV PGYKKVIKKP DATA SEQUENCE MDFSTIREKL SSGQYPNLET FALDVRLVFD NCETFNEDDS DIGRAGHNMR DATA SEQUENCE KYFEKKWTDT FK 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.128 115.830 115.700 0.004 0.000 3.593 2 S HA -0.131 4.341 4.470 0.004 0.000 0.301 2 S C -0.993 173.610 174.600 0.005 0.000 1.209 2 S CA -0.262 57.941 58.200 0.004 0.000 0.878 2 S CB -0.322 62.880 63.200 0.004 0.000 1.000 2 S HN 0.121 8.433 8.310 0.003 0.000 0.578 3 S N -0.034 115.669 115.700 0.005 0.000 2.543 3 S HA 0.221 4.696 4.470 0.009 0.000 0.299 3 S C -0.087 174.516 174.600 0.005 0.000 1.125 3 S CA -0.466 57.739 58.200 0.007 0.000 1.098 3 S CB 0.148 63.353 63.200 0.009 0.000 1.063 3 S HN -0.200 8.083 8.310 0.005 0.029 0.493 4 G N 3.037 111.841 108.800 0.006 0.000 3.361 4 G HA2 0.163 4.118 3.960 -0.008 0.000 0.200 4 G HA3 0.163 4.122 3.960 -0.001 0.000 0.200 4 G C -0.944 173.964 174.900 0.013 0.000 1.355 4 G CA 0.241 45.343 45.100 0.002 0.000 0.798 4 G HN -0.053 8.242 8.290 0.009 0.000 0.803 5 S N 0.882 116.591 115.700 0.014 0.000 3.486 5 S HA -0.288 4.189 4.470 0.013 0.000 0.371 5 S C -0.969 173.647 174.600 0.028 0.000 1.001 5 S CA 0.537 58.748 58.200 0.019 0.000 1.164 5 S CB -0.438 62.774 63.200 0.020 0.000 0.911 5 S HN 0.054 8.370 8.310 0.010 0.000 0.472 6 S N -2.079 113.634 115.700 0.022 0.000 2.709 6 S HA 0.216 4.712 4.470 0.044 0.000 0.302 6 S C -0.413 174.198 174.600 0.019 0.000 1.127 6 S CA -1.162 57.055 58.200 0.029 0.000 0.905 6 S CB 2.743 65.955 63.200 0.020 0.000 1.151 6 S HN -0.553 7.757 8.310 0.014 0.008 0.510 7 G N -0.658 108.155 108.800 0.022 0.000 3.286 7 G HA2 0.261 4.228 3.960 0.013 0.000 0.166 7 G HA3 0.261 4.229 3.960 0.015 0.000 0.166 7 G C -1.512 173.398 174.900 0.018 0.000 1.155 7 G CA -0.556 44.554 45.100 0.016 0.000 0.871 7 G HN 0.034 8.342 8.290 0.030 0.000 0.637 8 D N -0.871 119.540 120.400 0.018 0.000 2.468 8 D HA 0.113 4.767 4.640 0.024 0.000 0.243 8 D C 1.413 177.728 176.300 0.025 0.000 0.994 8 D CA 1.697 55.710 54.000 0.022 0.000 0.932 8 D CB 0.919 41.730 40.800 0.019 0.000 1.078 8 D HN 0.101 8.480 8.370 0.015 0.000 0.473 9 S N -0.520 115.192 115.700 0.020 0.000 2.412 9 S HA -0.117 4.367 4.470 0.024 0.000 0.223 9 S C 1.007 175.615 174.600 0.012 0.000 1.048 9 S CA 2.415 60.626 58.200 0.018 0.000 0.954 9 S CB 0.388 63.596 63.200 0.013 0.000 0.840 9 S HN -0.247 8.072 8.310 0.016 0.000 0.503 10 K N 1.432 121.838 120.400 0.010 0.000 2.066 10 K HA -0.401 3.915 4.320 -0.007 0.000 0.221 10 K C 1.087 177.698 176.600 0.019 0.000 1.056 10 K CA 3.695 59.986 56.287 0.006 0.000 0.950 10 K CB -0.593 31.913 32.500 0.009 0.000 0.726 10 K HN 0.237 8.493 8.250 0.010 0.000 0.456 11 D N -3.982 116.448 120.400 0.049 0.000 2.116 11 D HA -0.282 4.485 4.640 0.212 0.000 0.193 11 D C 2.426 178.757 176.300 0.051 0.000 0.998 11 D CA 2.875 56.934 54.000 0.098 0.000 0.836 11 D CB -0.839 39.990 40.800 0.049 0.000 0.951 11 D HN 0.292 8.686 8.370 0.040 0.000 0.449 12 L N 0.456 121.683 121.223 0.006 0.000 1.994 12 L HA -0.356 3.924 4.340 -0.099 0.000 0.208 12 L C 2.123 178.941 176.870 -0.087 0.000 1.071 12 L CA 2.476 57.289 54.840 -0.045 0.000 0.745 12 L CB -0.261 41.805 42.059 0.012 0.000 0.892 12 L HN -0.294 7.856 8.230 0.020 0.092 0.431 13 A N -0.896 121.897 122.820 -0.045 0.000 1.909 13 A HA -0.452 3.845 4.320 -0.038 0.000 0.221 13 A C 2.231 179.761 177.584 -0.089 0.000 1.223 13 A CA 3.036 55.042 52.037 -0.052 0.000 0.658 13 A CB -0.946 18.032 19.000 -0.038 0.000 0.831 13 A HN 0.143 8.170 8.150 -0.021 0.111 0.462 14 L N -2.941 118.216 121.223 -0.111 0.000 1.989 14 L HA -0.420 3.816 4.340 -0.172 0.000 0.211 14 L C 2.244 179.007 176.870 -0.177 0.000 1.071 14 L CA 3.048 57.782 54.840 -0.176 0.000 0.749 14 L CB -0.570 41.315 42.059 -0.289 0.000 0.890 14 L HN -0.525 7.658 8.230 -0.079 -0.000 0.431 15 C N -3.237 115.903 119.300 -0.266 0.000 2.385 15 C HA -0.509 3.765 4.460 -0.309 0.000 0.275 15 C C 2.067 176.895 174.990 -0.271 0.000 1.199 15 C CA 5.185 63.844 59.018 -0.598 0.000 1.782 15 C CB -1.185 25.545 27.740 -1.684 0.000 2.068 15 C HN -0.267 7.770 8.230 -0.217 0.062 0.471 16 S N -1.476 114.131 115.700 -0.155 0.000 2.383 16 S HA -0.376 4.148 4.470 0.090 0.000 0.229 16 S C 1.638 176.268 174.600 0.050 0.000 1.030 16 S CA 3.430 61.637 58.200 0.011 0.000 1.002 16 S CB -0.365 62.840 63.200 0.008 0.000 0.829 16 S HN -0.495 7.594 8.310 -0.188 0.108 0.467 17 M N 1.214 120.817 119.600 0.005 0.000 2.091 17 M HA -0.409 4.088 4.480 0.028 0.000 0.259 17 M C 2.169 178.512 176.300 0.073 0.000 1.076 17 M CA 4.177 59.488 55.300 0.019 0.000 1.111 17 M CB -0.148 32.431 32.600 -0.036 0.000 1.291 17 M HN -0.162 7.978 8.290 -0.044 0.124 0.417 18 I N -0.850 119.771 120.570 0.086 0.000 2.143 18 I HA -0.532 3.698 4.170 0.100 0.000 0.245 18 I C 2.368 178.613 176.117 0.213 0.000 1.068 18 I CA 3.850 65.244 61.300 0.158 0.000 1.326 18 I CB -0.685 37.477 38.000 0.269 0.000 1.028 18 I HN -0.624 7.604 8.210 0.031 0.000 0.412 19 L N -1.434 119.960 121.223 0.285 0.000 2.013 19 L HA -0.439 4.017 4.340 0.193 0.000 0.212 19 L C 1.694 178.597 176.870 0.055 0.000 1.073 19 L CA 3.837 58.808 54.840 0.219 0.000 0.753 19 L CB -0.653 41.614 42.059 0.347 0.000 0.890 19 L HN -0.252 8.173 8.230 0.328 0.002 0.432 20 T N 0.791 115.397 114.554 0.087 0.000 2.555 20 T HA -0.522 3.851 4.350 0.039 0.000 0.264 20 T C 2.194 176.935 174.700 0.069 0.000 1.083 20 T CA 4.430 66.566 62.100 0.060 0.000 1.179 20 T CB -0.857 68.051 68.868 0.067 0.000 0.863 20 T HN -0.347 7.888 8.240 0.115 0.074 0.412 21 E N 0.700 120.974 120.200 0.124 0.000 2.068 21 E HA -0.375 4.067 4.350 0.154 0.000 0.207 21 E C 3.249 179.995 176.600 0.244 0.000 1.032 21 E CA 2.834 59.353 56.400 0.198 0.000 0.839 21 E CB -0.523 29.358 29.700 0.300 0.000 0.758 21 E HN -0.666 7.767 8.360 0.121 0.000 0.457 22 M N -0.986 118.767 119.600 0.255 0.000 2.106 22 M HA -0.401 4.317 4.480 0.398 0.000 0.259 22 M C 2.468 178.743 176.300 -0.042 0.000 1.068 22 M CA 4.130 59.545 55.300 0.191 0.000 1.100 22 M CB -0.076 32.575 32.600 0.086 0.000 1.351 22 M HN -0.134 8.291 8.290 0.225 0.000 0.404 23 E N -4.737 115.325 120.200 -0.231 0.000 2.265 23 E HA -0.239 3.808 4.350 -0.506 0.000 0.196 23 E C 0.728 177.344 176.600 0.025 0.000 0.996 23 E CA 2.159 58.406 56.400 -0.255 0.000 0.832 23 E CB 0.286 29.873 29.700 -0.188 0.000 0.756 23 E HN 0.099 8.152 8.360 -0.179 0.200 0.491 24 T N -6.211 108.396 114.554 0.088 0.000 3.258 24 T HA 0.078 4.498 4.350 0.118 0.000 0.263 24 T C -0.437 174.359 174.700 0.160 0.000 0.983 24 T CA -1.095 61.076 62.100 0.119 0.000 0.907 24 T CB -0.092 68.828 68.868 0.087 0.000 1.096 24 T HN -0.475 7.631 8.240 0.088 0.187 0.556 25 H N 2.762 121.895 119.070 0.106 0.000 2.467 25 H HA 0.143 4.734 4.556 0.057 0.000 0.331 25 H C 1.012 176.437 175.328 0.161 0.000 1.120 25 H CA -0.490 55.623 56.048 0.108 0.000 1.270 25 H CB 3.097 32.938 29.762 0.132 0.000 1.466 25 H HN -0.506 7.858 8.280 0.283 0.086 0.504 26 E N 3.621 123.733 120.200 -0.146 0.000 2.401 26 E HA -0.319 4.116 4.350 0.142 0.000 0.199 26 E C -0.074 176.666 176.600 0.234 0.000 1.023 26 E CA 2.077 58.506 56.400 0.049 0.000 0.859 26 E CB -0.143 29.518 29.700 -0.065 0.000 0.780 26 E HN 0.563 8.572 8.360 -0.585 0.000 0.523 27 D N -2.138 118.442 120.400 0.301 0.000 2.819 27 D HA 0.215 4.897 4.640 0.070 0.000 0.326 27 D C -1.732 174.734 176.300 0.278 0.000 1.408 27 D CA -0.382 53.761 54.000 0.237 0.000 0.811 27 D CB 0.407 41.365 40.800 0.262 0.000 1.148 27 D HN -0.808 7.719 8.370 0.392 0.078 0.457 28 A N -2.091 120.943 122.820 0.356 0.000 2.508 28 A HA 0.440 5.265 4.320 0.841 0.000 0.250 28 A C 0.828 178.763 177.584 0.584 0.000 1.208 28 A CA 0.037 52.425 52.037 0.585 0.000 0.960 28 A CB 0.723 20.009 19.000 0.476 0.000 1.099 28 A HN -0.187 8.114 8.150 0.364 0.068 0.542 29 W N -2.659 118.851 121.300 0.351 0.000 2.476 29 W HA 0.092 4.920 4.660 0.280 0.000 0.281 29 W C -1.946 174.632 176.519 0.099 0.000 1.230 29 W CA 1.411 58.892 57.345 0.227 0.000 1.287 29 W CB -2.922 26.612 29.460 0.123 0.000 1.108 29 W HN 0.004 8.279 8.180 0.158 0.000 0.567 30 P HA -0.249 3.373 4.420 -1.330 0.000 0.221 30 P C -1.085 175.745 177.300 -0.784 0.000 1.141 30 P CA 2.183 64.492 63.100 -1.318 0.000 0.794 30 P CB -0.811 29.849 31.700 -1.733 0.000 0.764 31 F N -8.649 111.292 119.950 -0.017 0.000 2.637 31 F HA 0.219 4.670 4.527 -0.127 0.000 0.284 31 F C 1.695 177.556 175.800 0.102 0.000 1.105 31 F CA -0.320 57.628 58.000 -0.087 0.000 1.356 31 F CB 0.551 39.261 39.000 -0.483 0.000 1.096 31 F HN -0.997 7.263 8.300 0.038 0.063 0.616 32 L N -0.748 120.819 121.223 0.573 0.000 2.113 32 L HA -0.416 4.288 4.340 0.607 0.000 0.221 32 L C 0.270 177.315 176.870 0.292 0.000 1.084 32 L CA 3.277 58.412 54.840 0.490 0.000 0.787 32 L CB 0.115 42.436 42.059 0.436 0.000 0.893 32 L HN -0.760 7.800 8.230 0.683 0.080 0.440 33 L N -5.944 115.418 121.223 0.231 0.000 2.331 33 L HA 0.334 4.747 4.340 0.123 0.000 0.275 33 L C -2.517 174.392 176.870 0.065 0.000 1.022 33 L CA -2.698 52.222 54.840 0.134 0.000 0.812 33 L CB 1.205 43.336 42.059 0.119 0.000 1.257 33 L HN -1.014 7.368 8.230 0.274 0.012 0.435 34 P HA 0.028 4.431 4.420 -0.027 0.000 0.271 34 P C -1.178 176.065 177.300 -0.096 0.000 1.218 34 P CA -0.729 62.356 63.100 -0.025 0.000 0.780 34 P CB 0.551 32.246 31.700 -0.008 0.000 0.901 35 V N 2.224 122.012 119.914 -0.211 0.000 2.415 35 V HA -0.133 3.785 4.120 -0.336 0.000 0.267 35 V C -0.481 175.448 176.094 -0.276 0.000 1.042 35 V CA 0.244 62.291 62.300 -0.422 0.000 1.000 35 V CB 0.041 31.151 31.823 -1.189 0.000 1.015 35 V HN 0.122 8.205 8.190 -0.178 0.000 0.478 36 N N 8.454 127.048 118.700 -0.177 0.000 2.423 36 N HA -0.117 4.585 4.740 -0.063 0.000 0.275 36 N C 0.731 176.194 175.510 -0.078 0.000 1.283 36 N CA 0.686 53.681 53.050 -0.091 0.000 0.932 36 N CB -0.003 38.450 38.487 -0.056 0.000 1.185 36 N HN 0.233 8.514 8.380 -0.165 0.000 0.483 37 L N 5.576 126.781 121.223 -0.030 0.000 2.083 37 L HA -0.457 3.910 4.340 0.046 0.000 0.209 37 L C 1.309 178.192 176.870 0.022 0.000 1.083 37 L CA 3.441 58.294 54.840 0.022 0.000 0.752 37 L CB -0.142 41.942 42.059 0.042 0.000 0.899 37 L HN 0.220 8.436 8.230 -0.023 0.000 0.433 38 K N -2.780 117.625 120.400 0.009 0.000 2.097 38 K HA -0.227 4.104 4.320 0.018 0.000 0.205 38 K C 1.843 178.451 176.600 0.014 0.000 1.050 38 K CA 2.293 58.587 56.287 0.012 0.000 0.938 38 K CB -0.171 32.333 32.500 0.006 0.000 0.718 38 K HN -0.103 8.133 8.250 0.000 0.014 0.442 39 L N -2.608 118.617 121.223 0.004 0.000 2.022 39 L HA -0.145 4.203 4.340 0.012 0.000 0.204 39 L C 0.618 177.504 176.870 0.027 0.000 1.076 39 L CA 0.889 55.734 54.840 0.008 0.000 0.749 39 L CB 0.237 42.291 42.059 -0.007 0.000 0.903 39 L HN -0.726 7.410 8.230 -0.008 0.090 0.439 40 V N -1.215 118.711 119.914 0.020 0.000 2.673 40 V HA -0.052 4.128 4.120 0.101 0.000 0.303 40 V C -1.249 174.922 176.094 0.129 0.000 1.046 40 V CA -2.307 60.040 62.300 0.079 0.000 1.126 40 V CB -0.611 31.224 31.823 0.020 0.000 0.934 40 V HN -0.099 8.080 8.190 -0.019 0.000 0.487 41 P HA -0.053 4.430 4.420 0.105 0.000 0.266 41 P C 0.068 177.489 177.300 0.202 0.000 1.419 41 P CA -0.172 63.018 63.100 0.150 0.000 1.112 41 P CB -0.969 30.805 31.700 0.123 0.000 1.438 42 G N 6.028 114.920 108.800 0.154 0.000 2.331 42 G HA2 -0.358 3.662 3.960 0.100 0.000 0.254 42 G HA3 -0.358 3.676 3.960 0.124 0.000 0.254 42 G C -1.103 173.927 174.900 0.217 0.000 0.879 42 G CA 0.319 45.506 45.100 0.144 0.000 1.287 42 G HN 0.078 8.437 8.290 0.116 0.000 0.383 43 Y N 3.224 123.512 120.300 -0.021 0.000 2.353 43 Y HA -0.164 4.227 4.550 -0.264 0.000 0.294 43 Y C 0.522 176.308 175.900 -0.189 0.000 1.135 43 Y CA 1.895 59.848 58.100 -0.245 0.000 1.176 43 Y CB 0.973 39.172 38.460 -0.434 0.000 1.124 43 Y HN 0.286 8.671 8.280 0.176 0.000 0.537 44 K N -0.436 119.875 120.400 -0.149 0.000 2.103 44 K HA -0.399 3.830 4.320 -0.328 -0.106 0.207 44 K C 1.224 177.719 176.600 -0.174 0.000 1.048 44 K CA 3.292 59.460 56.287 -0.198 0.000 0.930 44 K CB -0.455 32.008 32.500 -0.063 0.000 0.716 44 K HN 0.171 8.441 8.250 0.033 0.000 0.444 45 K N -3.657 116.691 120.400 -0.087 0.000 2.044 45 K HA -0.252 4.040 4.320 -0.047 0.000 0.210 45 K C 1.562 178.123 176.600 -0.065 0.000 1.049 45 K CA 2.582 58.839 56.287 -0.049 0.000 0.927 45 K CB -0.469 32.032 32.500 0.002 0.000 0.713 45 K HN -0.088 8.123 8.250 -0.046 0.011 0.443 46 V N -3.404 116.467 119.914 -0.071 0.000 2.407 46 V HA -0.142 3.971 4.120 -0.012 0.000 0.245 46 V C 0.961 176.963 176.094 -0.154 0.000 1.041 46 V CA 1.159 63.434 62.300 -0.041 0.000 1.040 46 V CB 0.695 32.605 31.823 0.146 0.000 0.671 46 V HN -0.676 7.474 8.190 -0.068 0.000 0.455 47 I N -0.951 119.394 120.570 -0.376 0.000 2.291 47 I HA -0.110 3.898 4.170 -0.270 0.000 0.292 47 I C -0.067 175.882 176.117 -0.280 0.000 1.064 47 I CA -2.476 58.575 61.300 -0.415 0.000 1.269 47 I CB -2.076 35.433 38.000 -0.818 0.000 1.418 47 I HN 0.268 8.165 8.210 -0.523 0.000 0.485 48 K N 6.042 126.338 120.400 -0.173 0.000 2.009 48 K HA -0.296 3.957 4.320 -0.112 0.000 0.210 48 K C 0.096 176.624 176.600 -0.120 0.000 1.049 48 K CA 2.599 58.812 56.287 -0.123 0.000 0.929 48 K CB 0.413 32.860 32.500 -0.090 0.000 0.714 48 K HN 0.199 8.358 8.250 -0.152 0.000 0.440 49 K N -2.118 118.206 120.400 -0.126 0.000 2.592 49 K HA 0.397 4.663 4.320 -0.090 0.000 0.212 49 K C -2.725 173.806 176.600 -0.115 0.000 1.013 49 K CA -2.278 53.945 56.287 -0.106 0.000 1.034 49 K CB 0.627 33.073 32.500 -0.090 0.000 1.292 49 K HN -0.096 8.072 8.250 -0.136 0.000 0.521 50 P HA -0.059 4.335 4.420 -0.044 0.000 0.266 50 P C -1.533 175.753 177.300 -0.022 0.000 1.419 50 P CA -0.154 62.927 63.100 -0.031 0.000 1.112 50 P CB -0.635 31.109 31.700 0.073 0.000 1.438 51 M N 4.099 123.655 119.600 -0.074 0.000 2.371 51 M HA 0.141 4.573 4.480 -0.080 0.000 0.301 51 M C -1.821 174.397 176.300 -0.136 0.000 1.173 51 M CA -0.414 54.816 55.300 -0.117 0.000 1.020 51 M CB 1.846 34.328 32.600 -0.196 0.000 1.490 51 M HN -0.263 7.971 8.290 -0.094 0.000 0.485 52 D N -1.976 118.329 120.400 -0.158 0.000 2.623 52 D HA 0.148 4.627 4.640 -0.268 0.000 0.241 52 D C -1.588 174.636 176.300 -0.127 0.000 1.241 52 D CA -1.014 52.889 54.000 -0.161 0.000 0.788 52 D CB 2.521 43.308 40.800 -0.022 0.000 1.413 52 D HN -0.297 7.994 8.370 -0.131 0.000 0.429 53 F N -0.285 119.679 119.950 0.023 0.000 2.171 53 F HA -0.274 4.234 4.527 -0.032 0.000 0.300 53 F C 1.837 177.674 175.800 0.062 0.000 1.090 53 F CA 3.309 61.325 58.000 0.025 0.000 1.293 53 F CB -0.036 39.011 39.000 0.078 0.000 1.013 53 F HN 0.078 8.282 8.300 -0.160 0.000 0.486 54 S N -2.307 113.540 115.700 0.246 0.000 2.383 54 S HA -0.337 4.238 4.470 0.175 0.000 0.229 54 S C 1.846 176.517 174.600 0.119 0.000 1.030 54 S CA 3.735 62.034 58.200 0.165 0.000 1.002 54 S CB -0.374 62.901 63.200 0.126 0.000 0.829 54 S HN -0.051 8.388 8.310 0.238 0.014 0.467 55 T N 4.445 119.053 114.554 0.091 0.000 2.781 55 T HA -0.175 4.206 4.350 0.053 0.000 0.252 55 T C 1.892 176.645 174.700 0.088 0.000 1.039 55 T CA 3.357 65.493 62.100 0.061 0.000 1.147 55 T CB -0.117 68.765 68.868 0.024 0.000 0.865 55 T HN -0.864 7.444 8.240 0.081 -0.019 0.423 56 I N 1.868 122.504 120.570 0.111 0.000 2.229 56 I HA -0.524 3.791 4.170 0.241 0.000 0.250 56 I C 2.110 178.393 176.117 0.277 0.000 1.096 56 I CA 4.014 65.439 61.300 0.210 0.000 1.358 56 I CB -0.511 37.584 38.000 0.157 0.000 1.047 56 I HN 0.214 8.466 8.210 0.069 0.000 0.422 57 R N -0.522 120.117 120.500 0.232 0.000 2.082 57 R HA -0.413 4.090 4.340 0.272 0.000 0.234 57 R C 1.537 177.926 176.300 0.148 0.000 1.136 57 R CA 3.631 59.860 56.100 0.214 0.000 0.935 57 R CB -0.871 29.535 30.300 0.176 0.000 0.842 57 R HN -0.191 8.191 8.270 0.214 0.016 0.430 58 E N -1.577 118.682 120.200 0.098 0.000 2.118 58 E HA -0.374 4.008 4.350 0.053 0.000 0.195 58 E C 2.681 179.289 176.600 0.013 0.000 0.992 58 E CA 3.170 59.601 56.400 0.052 0.000 0.804 58 E CB -0.614 29.107 29.700 0.035 0.000 0.741 58 E HN -0.400 8.022 8.360 0.103 0.000 0.458 59 K N -0.350 120.041 120.400 -0.015 0.000 2.062 59 K HA -0.253 3.973 4.320 -0.156 0.000 0.205 59 K C 2.232 178.709 176.600 -0.205 0.000 1.051 59 K CA 3.090 59.275 56.287 -0.170 0.000 0.941 59 K CB -0.082 32.237 32.500 -0.302 0.000 0.719 59 K HN -0.190 7.989 8.250 0.030 0.089 0.440 60 L N 0.033 121.284 121.223 0.047 0.000 1.970 60 L HA -0.437 4.118 4.340 0.359 0.000 0.212 60 L C 1.776 178.718 176.870 0.120 0.000 1.071 60 L CA 3.113 58.108 54.840 0.259 0.000 0.751 60 L CB 0.001 42.343 42.059 0.471 0.000 0.889 60 L HN 0.276 8.415 8.230 0.164 0.189 0.432 61 S N -3.047 112.710 115.700 0.094 0.000 2.368 61 S HA -0.294 4.213 4.470 0.060 0.000 0.225 61 S C 2.197 176.812 174.600 0.025 0.000 1.030 61 S CA 2.867 61.102 58.200 0.057 0.000 0.999 61 S CB 0.054 63.287 63.200 0.055 0.000 0.844 61 S HN -0.177 8.202 8.310 0.114 0.000 0.459 62 S N -0.197 115.504 115.700 0.002 0.000 2.440 62 S HA -0.146 4.320 4.470 -0.006 0.000 0.238 62 S C 0.407 174.991 174.600 -0.027 0.000 1.010 62 S CA 1.583 59.771 58.200 -0.019 0.000 0.972 62 S CB 0.343 63.519 63.200 -0.040 0.000 0.774 62 S HN -0.441 7.871 8.310 0.004 0.000 0.501 63 G N -0.272 108.510 108.800 -0.030 0.000 2.207 63 G HA2 -0.298 3.672 3.960 0.017 0.000 0.216 63 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.216 63 G C 0.126 174.990 174.900 -0.060 0.000 1.053 63 G CA -0.029 45.061 45.100 -0.017 0.000 0.764 63 G HN -0.585 7.517 8.290 -0.027 0.172 0.495 64 Q N -3.153 116.539 119.800 -0.180 0.000 2.212 64 Q HA -0.128 4.127 4.340 -0.141 0.000 0.199 64 Q C 0.577 176.461 176.000 -0.193 0.000 0.950 64 Q CA 1.144 56.792 55.803 -0.257 0.000 0.863 64 Q CB 0.770 29.242 28.738 -0.443 0.000 0.944 64 Q HN 0.339 8.472 8.270 -0.227 0.000 0.465 65 Y N -0.144 120.209 120.300 0.089 0.000 2.452 65 Y HA 0.160 4.766 4.550 0.094 0.000 0.348 65 Y C -0.724 175.224 175.900 0.079 0.000 0.985 65 Y CA -2.905 55.261 58.100 0.109 0.000 1.214 65 Y CB -0.569 38.010 38.460 0.199 0.000 1.136 65 Y HN -0.543 7.610 8.280 -0.211 0.000 0.523 66 P HA -0.101 4.375 4.420 0.094 0.000 0.223 66 P C -1.149 176.221 177.300 0.115 0.000 1.151 66 P CA 0.708 63.880 63.100 0.121 0.000 0.787 66 P CB 1.149 32.902 31.700 0.088 0.000 0.788 67 N N -5.219 113.569 118.700 0.146 0.000 3.243 67 N HA 0.167 4.958 4.740 0.086 0.000 0.280 67 N C 0.173 175.765 175.510 0.137 0.000 1.545 67 N CA -1.664 51.450 53.050 0.107 0.000 0.854 67 N CB 1.668 40.196 38.487 0.067 0.000 1.612 67 N HN -0.802 7.662 8.380 0.197 0.033 0.577 68 L N -0.218 121.066 121.223 0.102 0.000 2.017 68 L HA -0.159 4.335 4.340 0.256 0.000 0.208 68 L C 2.236 179.230 176.870 0.207 0.000 1.073 68 L CA 3.667 58.624 54.840 0.195 0.000 0.745 68 L CB 0.176 42.291 42.059 0.092 0.000 0.894 68 L HN 0.441 8.700 8.230 0.049 0.000 0.432 69 E N -0.779 119.481 120.200 0.100 0.000 2.082 69 E HA -0.375 3.980 4.350 0.009 0.000 0.215 69 E C 1.584 178.187 176.600 0.005 0.000 1.048 69 E CA 3.964 60.385 56.400 0.035 0.000 0.869 69 E CB -0.795 28.918 29.700 0.021 0.000 0.773 69 E HN 0.457 8.861 8.360 0.074 0.000 0.466 70 T N -2.553 112.027 114.554 0.043 0.000 2.580 70 T HA -0.375 3.982 4.350 0.012 0.000 0.265 70 T C 1.683 176.270 174.700 -0.187 0.000 1.063 70 T CA 3.461 65.580 62.100 0.031 0.000 1.170 70 T CB -0.857 68.140 68.868 0.215 0.000 0.863 70 T HN -0.253 8.033 8.240 0.078 0.000 0.418 71 F N 3.299 122.947 119.950 -0.502 0.000 2.085 71 F HA -0.563 2.633 4.527 -2.218 0.000 0.299 71 F C 0.754 176.263 175.800 -0.485 0.000 1.096 71 F CA 3.552 60.979 58.000 -0.955 0.000 1.227 71 F CB -0.232 38.494 39.000 -0.457 0.000 0.983 71 F HN -0.880 7.432 8.300 0.020 0.000 0.482 72 A N -0.810 121.871 122.820 -0.232 0.000 1.877 72 A HA -0.371 3.691 4.320 -0.431 0.000 0.216 72 A C 1.825 179.162 177.584 -0.413 0.000 1.186 72 A CA 3.100 54.916 52.037 -0.369 0.000 0.620 72 A CB -0.817 17.939 19.000 -0.407 0.000 0.822 72 A HN 0.473 8.651 8.150 0.049 0.001 0.443 73 L N -2.127 118.920 121.223 -0.293 0.000 2.051 73 L HA -0.601 3.611 4.340 -0.214 0.000 0.214 73 L C 2.537 179.220 176.870 -0.311 0.000 1.076 73 L CA 3.144 57.839 54.840 -0.241 0.000 0.758 73 L CB -0.573 41.399 42.059 -0.145 0.000 0.890 73 L HN 0.359 8.392 8.230 -0.225 0.062 0.433 74 D N -1.259 118.912 120.400 -0.381 0.000 2.084 74 D HA -0.242 4.229 4.640 -0.282 0.000 0.196 74 D C 2.571 178.523 176.300 -0.581 0.000 0.985 74 D CA 3.763 57.528 54.000 -0.391 0.000 0.826 74 D CB -0.257 40.356 40.800 -0.312 0.000 0.978 74 D HN -0.498 7.615 8.370 -0.417 0.006 0.456 75 V N 0.414 119.855 119.914 -0.790 0.000 2.219 75 V HA -0.594 2.913 4.120 -1.023 0.000 0.248 75 V C 1.995 177.447 176.094 -1.070 0.000 1.053 75 V CA 4.438 66.121 62.300 -1.028 0.000 1.009 75 V CB -0.470 30.632 31.823 -1.201 0.000 0.636 75 V HN -0.414 7.262 8.190 -0.857 0.000 0.445 76 R N -2.751 117.274 120.500 -0.791 0.000 2.133 76 R HA -0.453 3.690 4.340 -0.329 0.000 0.247 76 R C 2.655 178.727 176.300 -0.381 0.000 1.151 76 R CA 3.322 59.158 56.100 -0.440 0.000 0.971 76 R CB -0.421 29.748 30.300 -0.218 0.000 0.866 76 R HN -0.076 7.755 8.270 -0.733 0.000 0.447 77 L N -1.059 119.914 121.223 -0.417 0.000 2.093 77 L HA -0.189 4.016 4.340 -0.225 0.000 0.208 77 L C 1.022 177.653 176.870 -0.398 0.000 1.085 77 L CA 2.790 57.437 54.840 -0.321 0.000 0.755 77 L CB -0.303 41.594 42.059 -0.270 0.000 0.904 77 L HN -0.617 7.230 8.230 -0.454 0.111 0.435 78 V N -0.637 118.866 119.914 -0.685 0.000 2.282 78 V HA -0.559 3.240 4.120 -0.535 0.000 0.249 78 V C 2.152 177.820 176.094 -0.709 0.000 1.057 78 V CA 4.653 66.440 62.300 -0.856 0.000 1.032 78 V CB -0.430 30.485 31.823 -1.513 0.000 0.645 78 V HN -0.179 7.408 8.190 -0.788 0.131 0.447 79 F N -3.322 116.320 119.950 -0.513 0.000 2.367 79 F HA -0.207 4.212 4.527 -0.181 0.000 0.298 79 F C 1.935 177.673 175.800 -0.103 0.000 1.094 79 F CA 1.819 59.642 58.000 -0.295 0.000 1.409 79 F CB -1.372 37.435 39.000 -0.321 0.000 1.064 79 F HN -0.757 6.801 8.300 -1.237 0.000 0.528 80 D N 0.285 120.678 120.400 -0.012 0.000 2.077 80 D HA -0.335 4.313 4.640 0.014 0.000 0.193 80 D C 2.105 178.412 176.300 0.012 0.000 0.989 80 D CA 3.392 57.386 54.000 -0.011 0.000 0.831 80 D CB 0.159 40.920 40.800 -0.066 0.000 0.979 80 D HN -0.458 7.702 8.370 -0.138 0.127 0.449 81 N N -0.543 118.148 118.700 -0.014 0.000 2.069 81 N HA -0.400 4.334 4.740 -0.010 0.000 0.196 81 N C 1.702 177.280 175.510 0.113 0.000 1.024 81 N CA 3.042 56.101 53.050 0.015 0.000 0.869 81 N CB -0.909 37.566 38.487 -0.022 0.000 1.035 81 N HN -0.223 8.114 8.380 -0.071 0.000 0.434 82 C N 0.636 120.038 119.300 0.171 0.000 2.393 82 C HA -0.478 4.105 4.460 0.205 0.000 0.276 82 C C 1.443 176.504 174.990 0.119 0.000 1.215 82 C CA 4.246 63.375 59.018 0.185 0.000 1.743 82 C CB -0.678 27.221 27.740 0.265 0.000 2.044 82 C HN -0.627 7.716 8.230 0.187 -0.000 0.464 83 E N -2.140 118.101 120.200 0.067 0.000 2.219 83 E HA -0.277 4.049 4.350 -0.040 0.000 0.198 83 E C 1.267 177.887 176.600 0.034 0.000 0.998 83 E CA 2.516 58.918 56.400 0.002 0.000 0.818 83 E CB -0.739 28.941 29.700 -0.033 0.000 0.741 83 E HN -0.274 8.139 8.360 0.089 0.000 0.477 84 T N 0.890 115.483 114.554 0.065 0.000 2.755 84 T HA -0.117 4.256 4.350 0.038 0.000 0.251 84 T C 1.048 175.812 174.700 0.107 0.000 1.044 84 T CA 3.044 65.184 62.100 0.067 0.000 1.154 84 T CB -0.033 68.867 68.868 0.054 0.000 0.866 84 T HN -0.590 7.528 8.240 0.077 0.169 0.416 85 F N 2.518 122.475 119.950 0.013 0.000 2.075 85 F HA -0.282 4.263 4.527 0.030 0.000 0.297 85 F C 0.646 176.475 175.800 0.049 0.000 1.113 85 F CA 2.733 60.764 58.000 0.052 0.000 1.218 85 F CB 0.484 39.581 39.000 0.163 0.000 0.984 85 F HN 0.264 8.737 8.300 0.288 0.000 0.472 86 N N -3.386 115.401 118.700 0.145 0.000 2.408 86 N HA 0.132 4.834 4.740 -0.063 0.000 0.260 86 N C -1.565 173.938 175.510 -0.011 0.000 1.242 86 N CA 0.282 53.345 53.050 0.021 0.000 0.959 86 N CB 1.088 39.604 38.487 0.048 0.000 1.201 86 N HN -0.201 8.239 8.380 0.263 0.098 0.511 87 E N -1.319 118.872 120.200 -0.015 0.000 2.238 87 E HA 0.366 4.724 4.350 0.014 0.000 0.267 87 E C -0.007 176.619 176.600 0.043 0.000 0.887 87 E CA -1.852 54.552 56.400 0.007 0.000 0.769 87 E CB 4.124 33.818 29.700 -0.011 0.000 1.187 87 E HN -0.558 7.791 8.360 -0.018 0.000 0.416 88 D N 3.321 123.777 120.400 0.093 0.000 2.239 88 D HA -0.418 4.349 4.640 0.212 0.000 0.202 88 D C 0.845 177.204 176.300 0.099 0.000 0.993 88 D CA 3.503 57.602 54.000 0.164 0.000 0.874 88 D CB -0.292 40.641 40.800 0.222 0.000 0.922 88 D HN 0.617 9.044 8.370 0.096 0.000 0.464 89 D N -3.253 117.182 120.400 0.059 0.000 2.149 89 D HA -0.157 4.508 4.640 0.043 0.000 0.201 89 D C 0.704 177.029 176.300 0.041 0.000 0.972 89 D CA 1.508 55.532 54.000 0.041 0.000 0.835 89 D CB -0.255 40.559 40.800 0.024 0.000 0.966 89 D HN 0.002 8.356 8.370 0.050 0.046 0.476 90 S N 0.084 115.805 115.700 0.034 0.000 2.585 90 S HA 0.009 4.502 4.470 0.039 0.000 0.273 90 S C 0.776 175.407 174.600 0.051 0.000 1.339 90 S CA 0.207 58.429 58.200 0.036 0.000 1.028 90 S CB 2.137 65.348 63.200 0.019 0.000 0.906 90 S HN -0.273 7.940 8.310 0.028 0.114 0.528 91 D N 4.132 124.577 120.400 0.076 0.000 2.137 91 D HA -0.329 4.372 4.640 0.103 0.000 0.189 91 D C 2.256 178.574 176.300 0.031 0.000 0.998 91 D CA 3.573 57.636 54.000 0.105 0.000 0.839 91 D CB -0.336 40.587 40.800 0.204 0.000 0.962 91 D HN 0.492 8.910 8.370 0.081 0.000 0.446 92 I N 0.461 121.011 120.570 -0.034 0.000 2.113 92 I HA -0.574 3.298 4.170 -0.496 0.000 0.242 92 I C 1.962 177.986 176.117 -0.156 0.000 1.064 92 I CA 3.201 64.350 61.300 -0.252 0.000 1.320 92 I CB -0.268 37.578 38.000 -0.256 0.000 1.028 92 I HN 0.005 8.243 8.210 0.046 0.000 0.406 93 G N -1.915 106.853 108.800 -0.054 0.000 2.631 93 G HA2 -0.468 3.467 3.960 -0.042 0.000 0.219 93 G HA3 -0.468 3.655 3.960 0.018 -0.152 0.219 93 G C 1.166 176.074 174.900 0.013 0.000 1.214 93 G CA 2.057 47.146 45.100 -0.019 0.000 0.785 93 G HN -0.450 7.823 8.290 -0.029 0.000 0.596 94 R N 1.527 122.083 120.500 0.092 0.000 2.096 94 R HA -0.469 4.090 4.340 0.364 0.000 0.240 94 R C 2.554 178.930 176.300 0.126 0.000 1.139 94 R CA 3.078 59.285 56.100 0.178 0.000 0.952 94 R CB -0.266 30.110 30.300 0.127 0.000 0.854 94 R HN -0.488 7.826 8.270 0.074 0.000 0.436 95 A N -1.519 121.325 122.820 0.039 0.000 1.927 95 A HA -0.262 4.256 4.320 0.090 -0.144 0.220 95 A C 2.031 179.675 177.584 0.100 0.000 1.185 95 A CA 2.948 55.006 52.037 0.035 0.000 0.639 95 A CB -0.787 18.118 19.000 -0.159 0.000 0.820 95 A HN -0.380 7.705 8.150 -0.001 0.064 0.451 96 G N -3.167 105.680 108.800 0.078 0.000 2.442 96 G HA2 -0.400 3.784 3.960 0.373 0.000 0.219 96 G HA3 -0.400 3.596 3.960 0.060 0.000 0.219 96 G C 1.116 175.965 174.900 -0.084 0.000 1.141 96 G CA 2.266 47.432 45.100 0.110 0.000 0.763 96 G HN -0.092 8.098 8.290 0.004 0.103 0.554 97 H N 1.662 120.749 119.070 0.028 0.000 2.321 97 H HA -0.274 4.273 4.556 -0.014 0.000 0.300 97 H C 2.578 177.889 175.328 -0.029 0.000 1.087 97 H CA 4.021 60.067 56.048 -0.003 0.000 1.319 97 H CB -0.124 29.649 29.762 0.018 0.000 1.379 97 H HN -0.321 7.820 8.280 -0.043 0.113 0.501 98 N N -0.163 118.616 118.700 0.131 0.000 2.043 98 N HA -0.309 4.491 4.740 0.100 0.000 0.193 98 N C 2.475 177.964 175.510 -0.035 0.000 1.037 98 N CA 2.956 56.061 53.050 0.091 0.000 0.851 98 N CB -0.308 38.282 38.487 0.172 0.000 1.027 98 N HN -0.544 7.936 8.380 0.167 0.000 0.422 99 M N -0.586 118.926 119.600 -0.146 0.000 2.084 99 M HA -0.332 3.943 4.480 -0.341 0.000 0.259 99 M C 2.032 177.993 176.300 -0.566 0.000 1.072 99 M CA 2.341 57.398 55.300 -0.404 0.000 1.107 99 M CB -1.307 30.977 32.600 -0.525 0.000 1.299 99 M HN 0.103 8.362 8.290 -0.051 0.000 0.413 100 R N -0.719 119.319 120.500 -0.769 0.000 2.159 100 R HA -0.582 3.328 4.340 -0.716 0.000 0.252 100 R C 2.358 178.579 176.300 -0.131 0.000 1.144 100 R CA 3.959 59.762 56.100 -0.494 0.000 0.961 100 R CB -0.203 29.961 30.300 -0.227 0.000 0.877 100 R HN -0.003 7.822 8.270 -0.741 0.000 0.444 101 K N -3.123 117.243 120.400 -0.055 0.000 2.063 101 K HA -0.346 3.996 4.320 0.036 0.000 0.208 101 K C 2.261 178.911 176.600 0.084 0.000 1.048 101 K CA 3.259 59.565 56.287 0.032 0.000 0.928 101 K CB -0.299 32.234 32.500 0.054 0.000 0.713 101 K HN -0.438 7.770 8.250 -0.070 0.000 0.442 102 Y N 0.968 121.216 120.300 -0.086 0.000 2.109 102 Y HA -0.373 4.165 4.550 -0.020 0.000 0.285 102 Y C 1.541 177.462 175.900 0.036 0.000 1.131 102 Y CA 1.278 59.346 58.100 -0.054 0.000 1.121 102 Y CB -0.296 38.061 38.460 -0.171 0.000 0.987 102 Y HN -0.305 7.911 8.280 0.070 0.106 0.495 103 F N -0.194 119.573 119.950 -0.305 0.000 2.111 103 F HA -0.493 3.822 4.527 -0.354 0.000 0.300 103 F C 1.869 177.633 175.800 -0.060 0.000 1.088 103 F CA 3.367 61.228 58.000 -0.232 0.000 1.243 103 F CB -0.179 38.782 39.000 -0.064 0.000 0.996 103 F HN 0.369 8.667 8.300 -0.004 0.000 0.483 104 E N -1.177 118.931 120.200 -0.153 0.000 2.005 104 E HA -0.395 3.768 4.350 -0.312 0.000 0.191 104 E C 2.297 178.858 176.600 -0.065 0.000 0.987 104 E CA 3.194 59.498 56.400 -0.159 0.000 0.814 104 E CB -0.226 29.452 29.700 -0.037 0.000 0.772 104 E HN -0.565 7.792 8.360 0.010 0.009 0.453 105 K N -1.922 118.479 120.400 0.003 0.000 2.293 105 K HA -0.291 4.052 4.320 0.039 0.000 0.204 105 K C 2.712 179.330 176.600 0.030 0.000 1.045 105 K CA 2.415 58.731 56.287 0.048 0.000 0.933 105 K CB -0.404 32.163 32.500 0.112 0.000 0.736 105 K HN -0.479 7.786 8.250 0.025 0.000 0.463 106 K N -1.273 119.088 120.400 -0.065 0.000 2.168 106 K HA -0.040 4.271 4.320 -0.015 0.000 0.201 106 K C 1.341 177.879 176.600 -0.103 0.000 1.049 106 K CA 1.493 57.704 56.287 -0.127 0.000 0.974 106 K CB 0.323 32.516 32.500 -0.513 0.000 0.792 106 K HN 0.052 8.070 8.250 -0.130 0.153 0.463 107 W N 0.747 121.848 121.300 -0.333 0.000 2.378 107 W HA -0.202 4.368 4.660 -0.150 0.000 0.313 107 W C 1.443 177.909 176.519 -0.089 0.000 1.197 107 W CA 3.957 61.147 57.345 -0.259 0.000 1.304 107 W CB 0.043 29.155 29.460 -0.581 0.000 1.148 107 W HN 0.442 8.347 8.180 -0.132 0.195 0.494 108 T N -0.849 113.804 114.554 0.165 0.000 2.699 108 T HA -0.422 4.051 4.350 0.205 0.000 0.268 108 T C 0.983 175.684 174.700 0.002 0.000 1.036 108 T CA 4.752 66.922 62.100 0.116 0.000 1.147 108 T CB -0.152 68.767 68.868 0.085 0.000 0.862 108 T HN -0.066 8.265 8.240 0.152 0.000 0.446 109 D N -2.214 118.161 120.400 -0.041 0.000 2.123 109 D HA -0.140 4.471 4.640 -0.049 0.000 0.200 109 D C 1.626 177.822 176.300 -0.174 0.000 0.976 109 D CA 2.644 56.599 54.000 -0.075 0.000 0.831 109 D CB 0.498 41.269 40.800 -0.049 0.000 0.974 109 D HN -0.035 8.310 8.370 -0.026 0.010 0.469 110 T N 0.302 114.681 114.554 -0.291 0.000 2.607 110 T HA -0.358 3.717 4.350 -0.458 0.000 0.267 110 T C 1.009 175.287 174.700 -0.704 0.000 1.049 110 T CA 3.604 65.364 62.100 -0.566 0.000 1.162 110 T CB 0.375 68.746 68.868 -0.828 0.000 0.863 110 T HN -0.320 7.701 8.240 -0.241 0.074 0.424 111 F N -0.982 118.742 119.950 -0.377 0.000 2.389 111 F HA -0.018 4.368 4.527 -0.234 0.000 0.275 111 F C 0.798 176.503 175.800 -0.158 0.000 1.009 111 F CA 1.330 59.160 58.000 -0.283 0.000 1.187 111 F CB 0.348 39.130 39.000 -0.362 0.000 1.139 111 F HN -0.379 7.709 8.300 -0.354 0.000 0.613 112 K N 0.000 120.459 120.400 0.099 0.000 2.780 112 K HA 0.000 4.360 4.320 0.067 0.000 0.191 112 K CA 0.000 56.326 56.287 0.064 0.000 0.838 112 K CB 0.000 32.554 32.500 0.090 0.000 1.064 112 K HN 0.000 8.326 8.250 0.127 0.000 0.543