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 1sb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVRKGWHEHV TQDLRSHLVH KLVQAIFPTP DPAALKDRRM ENLVAYAKKV DATA SEQUENCE EGDMYESANS RDEYYHLLAE KIYKIQKELE EKRRSRL 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 4.207 3.960 0.411 0.000 0.244 1 G C 0.000 174.924 174.900 0.039 0.000 0.946 1 G CA 0.000 45.215 45.100 0.191 0.000 0.502 2 V N 0.971 120.794 119.914 -0.152 0.000 2.284 2 V HA -0.207 3.801 4.120 -0.187 0.000 0.236 2 V C 1.155 177.032 176.094 -0.361 0.000 1.044 2 V CA 2.566 64.644 62.300 -0.370 0.000 1.019 2 V CB 0.643 32.125 31.823 -0.568 0.000 0.657 2 V HN 0.181 8.397 8.190 0.043 0.000 0.465 3 R N -2.020 118.153 120.500 -0.545 0.000 2.200 3 R HA -0.040 4.157 4.340 -0.238 0.000 0.208 3 R C 0.165 176.339 176.300 -0.211 0.000 1.033 3 R CA 0.707 56.614 56.100 -0.322 0.000 1.000 3 R CB 0.533 30.631 30.300 -0.337 0.000 0.906 3 R HN 0.141 7.788 8.270 -1.039 0.000 0.462 4 K N -2.243 118.010 120.400 -0.244 0.000 2.532 4 K HA 0.259 4.504 4.320 -0.124 0.000 0.265 4 K C 1.446 177.937 176.600 -0.181 0.000 0.948 4 K CA -1.218 54.912 56.287 -0.261 0.000 0.842 4 K CB 2.998 35.081 32.500 -0.694 0.000 1.392 4 K HN -0.661 7.399 8.250 -0.255 0.037 0.436 5 G N 2.743 111.523 108.800 -0.034 0.000 2.469 5 G HA2 -0.230 3.759 3.960 0.048 0.000 0.219 5 G HA3 -0.230 3.796 3.960 0.110 0.000 0.219 5 G C 0.421 175.386 174.900 0.109 0.000 1.150 5 G CA 1.940 47.078 45.100 0.062 0.000 0.763 5 G HN 0.735 9.038 8.290 0.023 0.000 0.561 6 W N -2.640 118.658 121.300 -0.003 0.000 3.047 6 W HA -0.103 4.492 4.660 -0.109 0.000 0.250 6 W C 0.205 176.756 176.519 0.052 0.000 1.314 6 W CA -1.825 55.464 57.345 -0.093 0.000 1.540 6 W CB -1.481 27.813 29.460 -0.277 0.000 1.127 6 W HN -0.525 7.712 8.180 0.120 0.014 0.679 7 H N 3.294 122.101 119.070 -0.439 0.000 2.330 7 H HA -0.523 3.584 4.556 -0.748 0.000 0.290 7 H C 1.685 177.003 175.328 -0.016 0.000 1.111 7 H CA 4.458 60.273 56.048 -0.389 0.000 1.226 7 H CB 0.044 29.632 29.762 -0.290 0.000 1.355 7 H HN -0.121 7.774 8.280 -0.301 0.205 0.485 8 E N -0.754 119.348 120.200 -0.163 0.000 2.267 8 E HA -0.333 3.752 4.350 -0.443 0.000 0.197 8 E C 1.101 177.689 176.600 -0.020 0.000 0.998 8 E CA 2.169 58.469 56.400 -0.167 0.000 0.830 8 E CB -1.733 27.967 29.700 -0.000 0.000 0.751 8 E HN 0.448 8.850 8.360 0.070 0.000 0.491 9 H N -1.135 117.942 119.070 0.012 0.000 2.457 9 H HA -0.147 4.459 4.556 0.082 0.000 0.294 9 H C 0.565 175.965 175.328 0.120 0.000 1.064 9 H CA 1.771 57.886 56.048 0.111 0.000 1.330 9 H CB 1.116 31.018 29.762 0.234 0.000 1.395 9 H HN -0.083 8.321 8.280 0.471 0.158 0.541 10 V N -0.914 119.128 119.914 0.213 0.000 2.398 10 V HA 0.289 4.553 4.120 0.241 0.000 0.282 10 V C -1.326 174.836 176.094 0.115 0.000 1.014 10 V CA -1.688 60.755 62.300 0.237 0.000 0.838 10 V CB -0.055 31.987 31.823 0.366 0.000 1.018 10 V HN -0.023 8.085 8.190 0.110 0.148 0.432 11 T N 4.164 118.756 114.554 0.063 0.000 2.847 11 T HA 0.264 4.583 4.350 -0.052 0.000 0.279 11 T C 1.114 175.855 174.700 0.068 0.000 0.984 11 T CA -1.691 60.418 62.100 0.015 0.000 0.988 11 T CB 1.521 70.394 68.868 0.009 0.000 1.040 11 T HN 0.129 8.423 8.240 0.090 0.000 0.528 12 Q N 1.320 121.138 119.800 0.031 0.000 2.133 12 Q HA -0.411 3.945 4.340 0.028 0.000 0.208 12 Q C 2.027 178.074 176.000 0.079 0.000 0.991 12 Q CA 4.676 60.501 55.803 0.037 0.000 0.867 12 Q CB -0.958 27.786 28.738 0.010 0.000 0.911 12 Q HN 0.713 8.986 8.270 0.005 0.000 0.417 13 D N -1.552 118.897 120.400 0.081 0.000 2.097 13 D HA -0.290 4.408 4.640 0.098 0.000 0.195 13 D C 2.126 178.524 176.300 0.164 0.000 0.989 13 D CA 3.724 57.788 54.000 0.106 0.000 0.827 13 D CB -0.754 40.099 40.800 0.088 0.000 0.966 13 D HN 0.248 8.648 8.370 0.062 0.007 0.456 14 L N 0.143 121.469 121.223 0.171 0.000 2.056 14 L HA -0.252 4.226 4.340 0.230 0.000 0.207 14 L C 1.130 178.162 176.870 0.270 0.000 1.078 14 L CA 2.916 57.891 54.840 0.225 0.000 0.749 14 L CB -0.409 41.784 42.059 0.223 0.000 0.901 14 L HN -0.423 7.804 8.230 0.143 0.089 0.433 15 R N -0.756 119.901 120.500 0.261 0.000 2.096 15 R HA -0.419 4.145 4.340 0.372 0.000 0.240 15 R C 2.745 179.168 176.300 0.204 0.000 1.139 15 R CA 3.860 60.126 56.100 0.276 0.000 0.952 15 R CB -0.495 29.940 30.300 0.225 0.000 0.854 15 R HN 0.355 8.759 8.270 0.223 0.000 0.436 16 S N -0.062 115.736 115.700 0.162 0.000 2.359 16 S HA -0.305 4.221 4.470 0.094 0.000 0.224 16 S C 1.708 176.399 174.600 0.152 0.000 1.035 16 S CA 4.471 62.744 58.200 0.122 0.000 1.018 16 S CB -0.338 62.913 63.200 0.086 0.000 0.876 16 S HN 0.389 8.607 8.310 0.153 0.184 0.448 17 H N 3.305 122.456 119.070 0.135 0.000 2.353 17 H HA -0.324 4.350 4.556 0.196 0.000 0.300 17 H C 2.326 177.752 175.328 0.163 0.000 1.090 17 H CA 4.160 60.307 56.048 0.165 0.000 1.327 17 H CB 0.194 30.044 29.762 0.148 0.000 1.383 17 H HN 0.005 8.465 8.280 0.299 0.000 0.508 18 L N -0.887 120.511 121.223 0.292 0.000 2.017 18 L HA -0.451 4.004 4.340 0.191 0.000 0.208 18 L C 1.874 178.816 176.870 0.120 0.000 1.073 18 L CA 3.592 58.541 54.840 0.181 0.000 0.745 18 L CB -0.202 41.928 42.059 0.118 0.000 0.894 18 L HN 0.456 8.759 8.230 0.300 0.107 0.432 19 V N 0.037 120.026 119.914 0.125 0.000 2.282 19 V HA -0.661 3.506 4.120 0.079 0.000 0.249 19 V C 1.742 177.913 176.094 0.129 0.000 1.057 19 V CA 4.899 67.260 62.300 0.102 0.000 1.032 19 V CB -0.275 31.601 31.823 0.088 0.000 0.645 19 V HN 0.473 8.642 8.190 0.149 0.110 0.447 20 H N 0.030 119.094 119.070 -0.010 0.000 2.290 20 H HA -0.370 4.164 4.556 -0.037 0.000 0.298 20 H C 2.075 177.399 175.328 -0.007 0.000 1.087 20 H CA 3.286 59.303 56.048 -0.051 0.000 1.291 20 H CB -0.229 29.424 29.762 -0.182 0.000 1.369 20 H HN 0.223 8.541 8.280 0.170 0.064 0.492 21 K N -1.484 118.903 120.400 -0.021 0.000 2.059 21 K HA -0.405 3.817 4.320 -0.163 0.000 0.212 21 K C 2.723 179.313 176.600 -0.018 0.000 1.050 21 K CA 2.795 59.051 56.287 -0.051 0.000 0.927 21 K CB -0.750 31.783 32.500 0.054 0.000 0.714 21 K HN 0.083 8.218 8.250 0.089 0.168 0.447 22 L N -0.908 120.333 121.223 0.029 0.000 1.971 22 L HA -0.415 3.944 4.340 0.033 0.000 0.215 22 L C 2.034 178.940 176.870 0.061 0.000 1.072 22 L CA 3.157 58.025 54.840 0.047 0.000 0.758 22 L CB -0.623 41.478 42.059 0.070 0.000 0.889 22 L HN 0.356 8.441 8.230 0.048 0.174 0.433 23 V N -0.968 118.996 119.914 0.082 0.000 2.231 23 V HA -0.586 3.586 4.120 0.086 0.000 0.248 23 V C 2.310 178.463 176.094 0.099 0.000 1.054 23 V CA 4.324 66.683 62.300 0.098 0.000 1.015 23 V CB -0.872 31.032 31.823 0.136 0.000 0.638 23 V HN 0.254 8.444 8.190 0.096 0.057 0.444 24 Q N -1.023 118.785 119.800 0.014 0.000 2.119 24 Q HA -0.220 4.378 4.340 0.088 -0.205 0.201 24 Q C 2.438 178.445 176.000 0.011 0.000 0.972 24 Q CA 2.734 58.533 55.803 -0.007 0.000 0.847 24 Q CB -0.612 28.024 28.738 -0.171 0.000 0.903 24 Q HN 0.413 8.645 8.270 -0.065 0.000 0.433 25 A N -0.110 122.706 122.820 -0.006 0.000 1.898 25 A HA -0.209 4.101 4.320 -0.018 0.000 0.216 25 A C 1.611 179.194 177.584 -0.001 0.000 1.181 25 A CA 2.680 54.711 52.037 -0.010 0.000 0.620 25 A CB -0.573 18.418 19.000 -0.014 0.000 0.819 25 A HN 0.143 8.175 8.150 -0.019 0.107 0.442 26 I N -4.037 116.555 120.570 0.037 0.000 2.193 26 I HA -0.340 3.831 4.170 0.001 0.000 0.240 26 I C -0.383 175.805 176.117 0.118 0.000 1.084 26 I CA 3.989 65.321 61.300 0.054 0.000 1.365 26 I CB 0.977 39.018 38.000 0.068 0.000 1.064 26 I HN -0.242 7.998 8.210 0.050 0.000 0.410 27 F N -1.520 118.409 119.950 -0.034 0.000 2.676 27 F HA 0.546 5.054 4.527 -0.031 0.000 0.371 27 F C -2.953 172.839 175.800 -0.014 0.000 1.141 27 F CA -3.667 54.318 58.000 -0.025 0.000 1.133 27 F CB 3.331 42.319 39.000 -0.021 0.000 1.376 27 F HN 0.214 8.543 8.300 0.230 0.109 0.491 28 P HA 0.071 4.606 4.420 0.079 -0.068 0.259 28 P C -1.151 176.219 177.300 0.117 0.000 1.635 28 P CA -0.484 62.654 63.100 0.063 0.000 1.199 28 P CB -1.288 30.402 31.700 -0.016 0.000 1.850 29 T N 7.429 122.146 114.554 0.270 0.000 2.831 29 T HA -0.066 4.582 4.350 0.497 0.000 0.291 29 T C -0.573 174.228 174.700 0.168 0.000 0.981 29 T CA 0.316 62.607 62.100 0.319 0.000 1.174 29 T CB -0.370 68.664 68.868 0.277 0.000 0.929 29 T HN -0.059 8.326 8.240 0.295 0.032 0.532 30 P HA -0.174 4.279 4.420 0.055 0.000 0.215 30 P C -0.775 176.569 177.300 0.073 0.000 1.163 30 P CA 1.278 64.425 63.100 0.078 0.000 0.894 30 P CB 0.439 32.179 31.700 0.066 0.000 0.791 31 D N -6.208 114.239 120.400 0.078 0.000 2.964 31 D HA 0.266 4.939 4.640 0.054 0.000 0.234 31 D C -1.633 174.696 176.300 0.049 0.000 1.223 31 D CA -2.612 51.422 54.000 0.056 0.000 0.889 31 D CB 2.102 42.926 40.800 0.040 0.000 1.609 31 D HN -0.529 7.898 8.370 0.095 0.000 0.523 32 P HA -0.243 4.167 4.420 -0.016 0.000 0.218 32 P C 0.510 177.802 177.300 -0.014 0.000 1.154 32 P CA 2.085 65.181 63.100 -0.008 0.000 0.872 32 P CB 0.397 32.078 31.700 -0.032 0.000 0.790 33 A N -3.407 119.411 122.820 -0.003 0.000 1.948 33 A HA -0.298 4.014 4.320 -0.014 0.000 0.220 33 A C 2.032 179.614 177.584 -0.003 0.000 1.177 33 A CA 2.830 54.864 52.037 -0.005 0.000 0.636 33 A CB -1.005 17.996 19.000 0.002 0.000 0.815 33 A HN 0.414 8.930 8.150 0.005 -0.363 0.449 34 A N -1.293 121.533 122.820 0.011 0.000 2.024 34 A HA -0.262 4.066 4.320 0.014 0.000 0.220 34 A C 2.147 179.721 177.584 -0.016 0.000 1.164 34 A CA 2.599 54.645 52.037 0.014 0.000 0.643 34 A CB -0.814 18.217 19.000 0.052 0.000 0.806 34 A HN -0.036 7.974 8.150 0.021 0.152 0.451 35 L N -3.806 117.400 121.223 -0.028 0.000 2.261 35 L HA -0.415 3.878 4.340 -0.079 0.000 0.216 35 L C 1.080 177.920 176.870 -0.051 0.000 1.114 35 L CA 1.933 56.740 54.840 -0.055 0.000 0.777 35 L CB -0.777 41.245 42.059 -0.061 0.000 0.910 35 L HN -0.089 7.971 8.230 -0.019 0.159 0.440 36 K N -4.221 116.158 120.400 -0.035 0.000 2.209 36 K HA -0.318 3.983 4.320 -0.031 0.000 0.204 36 K C 0.374 176.956 176.600 -0.030 0.000 1.048 36 K CA 1.907 58.176 56.287 -0.029 0.000 0.940 36 K CB 0.082 32.570 32.500 -0.020 0.000 0.729 36 K HN -0.466 7.616 8.250 -0.028 0.152 0.451 37 D N 0.232 120.612 120.400 -0.033 0.000 2.424 37 D HA -0.049 4.578 4.640 -0.021 0.000 0.244 37 D C 0.397 176.671 176.300 -0.044 0.000 1.134 37 D CA 0.695 54.676 54.000 -0.031 0.000 0.881 37 D CB 1.343 42.128 40.800 -0.025 0.000 1.191 37 D HN -0.153 8.044 8.370 -0.033 0.153 0.445 38 R N 6.601 127.081 120.500 -0.033 0.000 2.103 38 R HA -0.397 3.924 4.340 -0.033 0.000 0.242 38 R C 2.558 178.828 176.300 -0.050 0.000 1.142 38 R CA 2.813 58.892 56.100 -0.034 0.000 0.960 38 R CB -0.584 29.703 30.300 -0.022 0.000 0.858 38 R HN 0.506 8.761 8.270 -0.024 0.000 0.439 39 R N -0.620 119.846 120.500 -0.057 0.000 2.096 39 R HA -0.322 3.979 4.340 -0.065 0.000 0.240 39 R C 2.534 178.744 176.300 -0.151 0.000 1.139 39 R CA 3.401 59.452 56.100 -0.083 0.000 0.952 39 R CB -0.194 30.068 30.300 -0.064 0.000 0.854 39 R HN 0.282 8.870 8.270 -0.044 -0.344 0.436 40 M N -2.087 117.407 119.600 -0.177 0.000 2.132 40 M HA -0.183 4.076 4.480 -0.367 0.000 0.263 40 M C 2.063 178.280 176.300 -0.139 0.000 1.065 40 M CA 1.020 56.178 55.300 -0.235 0.000 1.122 40 M CB -1.262 31.212 32.600 -0.210 0.000 1.365 40 M HN -0.290 7.824 8.290 -0.129 0.099 0.411 41 E N 1.398 121.545 120.200 -0.087 0.000 2.114 41 E HA -0.457 3.864 4.350 -0.049 0.000 0.199 41 E C 2.592 179.171 176.600 -0.036 0.000 1.008 41 E CA 3.603 59.971 56.400 -0.052 0.000 0.810 41 E CB -0.465 29.212 29.700 -0.038 0.000 0.739 41 E HN 0.507 8.707 8.360 -0.083 0.110 0.456 42 N N -0.829 117.846 118.700 -0.042 0.000 2.069 42 N HA -0.306 4.438 4.740 0.007 0.000 0.191 42 N C 2.237 177.750 175.510 0.004 0.000 1.031 42 N CA 3.553 56.594 53.050 -0.016 0.000 0.852 42 N CB -0.088 38.383 38.487 -0.027 0.000 1.018 42 N HN 0.008 8.350 8.380 -0.057 0.004 0.423 43 L N 0.401 121.589 121.223 -0.058 0.000 2.046 43 L HA -0.205 4.125 4.340 -0.016 0.000 0.208 43 L C 1.682 178.580 176.870 0.046 0.000 1.077 43 L CA 2.885 57.698 54.840 -0.046 0.000 0.747 43 L CB -0.356 41.585 42.059 -0.196 0.000 0.896 43 L HN -0.818 7.253 8.230 -0.112 0.092 0.432 44 V N 0.459 120.373 119.914 -0.001 0.000 2.255 44 V HA -0.630 3.510 4.120 0.034 0.000 0.247 44 V C 1.505 177.626 176.094 0.045 0.000 1.051 44 V CA 5.092 67.403 62.300 0.019 0.000 1.018 44 V CB -0.696 31.117 31.823 -0.016 0.000 0.641 44 V HN 0.437 8.491 8.190 -0.048 0.108 0.445 45 A N -0.420 122.424 122.820 0.040 0.000 1.883 45 A HA -0.362 3.969 4.320 0.019 0.000 0.217 45 A C 1.680 179.301 177.584 0.062 0.000 1.186 45 A CA 3.252 55.312 52.037 0.040 0.000 0.624 45 A CB -1.026 17.994 19.000 0.033 0.000 0.822 45 A HN 0.241 8.296 8.150 0.023 0.109 0.444 46 Y N 0.298 120.588 120.300 -0.017 0.000 2.081 46 Y HA -0.607 3.940 4.550 -0.005 0.000 0.280 46 Y C 1.441 177.341 175.900 -0.000 0.000 1.163 46 Y CA 3.678 61.772 58.100 -0.009 0.000 1.135 46 Y CB -0.142 38.309 38.460 -0.016 0.000 0.970 46 Y HN 0.252 8.547 8.280 0.205 0.108 0.498 47 A N -2.443 120.473 122.820 0.160 0.000 1.908 47 A HA -0.459 3.894 4.320 0.056 0.000 0.218 47 A C 2.055 179.630 177.584 -0.016 0.000 1.181 47 A CA 3.321 55.404 52.037 0.076 0.000 0.627 47 A CB -0.926 18.152 19.000 0.131 0.000 0.818 47 A HN 0.522 8.722 8.150 0.269 0.110 0.445 48 K N -1.345 119.056 120.400 0.000 0.000 2.009 48 K HA -0.423 3.911 4.320 0.023 0.000 0.210 48 K C 2.232 178.810 176.600 -0.036 0.000 1.049 48 K CA 3.595 59.880 56.287 -0.002 0.000 0.929 48 K CB -0.250 32.251 32.500 0.003 0.000 0.714 48 K HN 0.195 8.460 8.250 0.024 0.000 0.440 49 K N -0.410 119.939 120.400 -0.086 0.000 2.001 49 K HA -0.361 3.919 4.320 -0.066 0.000 0.214 49 K C 2.396 178.909 176.600 -0.145 0.000 1.050 49 K CA 3.358 59.576 56.287 -0.115 0.000 0.934 49 K CB -0.075 32.333 32.500 -0.152 0.000 0.718 49 K HN -0.141 8.062 8.250 -0.079 0.000 0.443 50 V N 0.069 119.817 119.914 -0.276 0.000 2.255 50 V HA -0.561 3.426 4.120 -0.221 0.000 0.247 50 V C 1.587 177.638 176.094 -0.073 0.000 1.051 50 V CA 4.876 67.027 62.300 -0.250 0.000 1.018 50 V CB -0.174 31.389 31.823 -0.433 0.000 0.641 50 V HN 0.352 8.195 8.190 -0.400 0.107 0.445 51 E N -0.207 119.980 120.200 -0.021 0.000 2.058 51 E HA -0.474 3.915 4.350 0.066 0.000 0.194 51 E C 2.435 179.164 176.600 0.214 0.000 0.997 51 E CA 3.431 59.888 56.400 0.094 0.000 0.801 51 E CB -0.416 29.348 29.700 0.107 0.000 0.746 51 E HN 0.396 8.615 8.360 -0.052 0.110 0.450 52 G N -0.902 107.975 108.800 0.128 0.000 2.491 52 G HA2 -0.461 3.592 3.960 0.155 0.000 0.218 52 G HA3 -0.461 3.529 3.960 0.050 0.000 0.218 52 G C 1.024 176.015 174.900 0.152 0.000 1.180 52 G CA 2.271 47.445 45.100 0.124 0.000 0.774 52 G HN 0.297 8.622 8.290 0.059 0.000 0.562 53 D N 2.412 122.859 120.400 0.079 0.000 2.106 53 D HA -0.339 4.338 4.640 0.063 0.000 0.191 53 D C 2.568 178.946 176.300 0.130 0.000 0.997 53 D CA 3.452 57.492 54.000 0.068 0.000 0.834 53 D CB 0.156 40.957 40.800 0.002 0.000 0.956 53 D HN 0.129 8.516 8.370 0.028 0.000 0.448 54 M N -0.688 119.003 119.600 0.152 0.000 2.080 54 M HA -0.344 4.213 4.480 0.128 0.000 0.260 54 M C 2.189 178.724 176.300 0.392 0.000 1.068 54 M CA 1.835 57.256 55.300 0.203 0.000 1.109 54 M CB -1.491 31.178 32.600 0.115 0.000 1.342 54 M HN 0.183 8.540 8.290 0.111 0.000 0.405 55 Y N 1.009 121.543 120.300 0.390 0.000 2.081 55 Y HA -0.564 4.249 4.550 0.439 0.000 0.280 55 Y C 1.411 177.454 175.900 0.239 0.000 1.163 55 Y CA 4.002 62.297 58.100 0.326 0.000 1.135 55 Y CB -0.094 38.448 38.460 0.136 0.000 0.970 55 Y HN 0.263 8.810 8.280 0.560 0.070 0.498 56 E N -4.976 115.444 120.200 0.367 0.000 2.150 56 E HA -0.333 4.154 4.350 0.229 0.000 0.193 56 E C 2.739 179.451 176.600 0.187 0.000 0.985 56 E CA 1.827 58.362 56.400 0.224 0.000 0.814 56 E CB -0.365 29.409 29.700 0.124 0.000 0.752 56 E HN -0.222 8.334 8.360 0.326 0.000 0.466 57 S N 1.301 117.106 115.700 0.175 0.000 2.368 57 S HA -0.219 4.310 4.470 0.099 0.000 0.224 57 S C 0.195 174.880 174.600 0.141 0.000 1.029 57 S CA 2.771 61.046 58.200 0.126 0.000 0.988 57 S CB 0.039 63.291 63.200 0.088 0.000 0.838 57 S HN 0.133 8.478 8.310 0.190 0.079 0.462 58 A N 1.572 124.506 122.820 0.190 0.000 2.476 58 A HA -0.016 4.330 4.320 0.042 0.000 0.275 58 A C -0.060 177.661 177.584 0.227 0.000 1.133 58 A CA 0.106 52.216 52.037 0.121 0.000 0.797 58 A CB -0.434 18.576 19.000 0.016 0.000 1.081 58 A HN 0.138 8.330 8.150 0.242 0.103 0.510 59 N N 2.927 121.697 118.700 0.117 0.000 2.364 59 N HA -0.317 4.562 4.740 0.232 0.000 0.183 59 N C -1.255 174.313 175.510 0.097 0.000 1.022 59 N CA 1.893 55.032 53.050 0.149 0.000 0.883 59 N CB 0.281 38.810 38.487 0.070 0.000 0.965 59 N HN 0.172 8.588 8.380 0.060 0.000 0.438 60 S N -3.001 112.509 115.700 -0.317 0.000 2.550 60 S HA 0.135 4.229 4.470 -0.627 0.000 0.270 60 S C -1.015 172.837 174.600 -1.246 0.000 1.145 60 S CA -1.056 56.744 58.200 -0.667 0.000 0.852 60 S CB 3.395 66.441 63.200 -0.257 0.000 1.119 60 S HN -0.873 7.201 8.310 -0.320 0.043 0.465 61 R N 2.516 122.212 120.500 -1.340 0.000 2.094 61 R HA -0.415 2.732 4.340 -1.989 0.000 0.239 61 R C 1.447 177.532 176.300 -0.358 0.000 1.137 61 R CA 4.224 59.681 56.100 -1.070 0.000 0.943 61 R CB -0.144 29.890 30.300 -0.442 0.000 0.850 61 R HN 0.519 8.198 8.270 -0.985 0.000 0.433 62 D N -3.242 117.046 120.400 -0.187 0.000 2.149 62 D HA -0.300 4.396 4.640 0.094 0.000 0.194 62 D C 2.092 178.387 176.300 -0.009 0.000 1.001 62 D CA 4.032 58.016 54.000 -0.027 0.000 0.849 62 D CB -0.451 40.311 40.800 -0.064 0.000 0.939 62 D HN 0.256 8.482 8.370 -0.240 0.000 0.449 63 E N -0.073 120.053 120.200 -0.123 0.000 2.051 63 E HA -0.319 4.082 4.350 0.086 0.000 0.192 63 E C 1.639 178.194 176.600 -0.074 0.000 0.991 63 E CA 2.631 59.000 56.400 -0.052 0.000 0.799 63 E CB -0.572 29.074 29.700 -0.090 0.000 0.748 63 E HN -0.501 7.576 8.360 -0.258 0.129 0.449 64 Y N 1.266 121.302 120.300 -0.440 0.000 2.102 64 Y HA -0.497 3.859 4.550 -0.324 0.000 0.280 64 Y C 1.959 177.643 175.900 -0.359 0.000 1.178 64 Y CA 3.824 61.637 58.100 -0.479 0.000 1.146 64 Y CB -0.166 37.749 38.460 -0.908 0.000 0.968 64 Y HN 0.053 8.011 8.280 -0.432 0.062 0.504 65 Y N -3.497 116.704 120.300 -0.165 0.000 2.114 65 Y HA -0.526 3.850 4.550 -0.290 0.000 0.284 65 Y C 2.169 178.026 175.900 -0.071 0.000 1.143 65 Y CA 4.870 62.871 58.100 -0.165 0.000 1.135 65 Y CB -0.611 37.806 38.460 -0.072 0.000 0.980 65 Y HN 0.225 8.487 8.280 -0.030 0.000 0.499 66 H N 0.516 119.603 119.070 0.027 0.000 2.251 66 H HA -0.393 4.179 4.556 0.028 0.000 0.294 66 H C 2.173 177.489 175.328 -0.018 0.000 1.078 66 H CA 3.389 59.441 56.048 0.006 0.000 1.246 66 H CB -0.033 29.724 29.762 -0.008 0.000 1.358 66 H HN 0.175 8.479 8.280 0.222 0.108 0.488 67 L N -3.425 117.621 121.223 -0.296 0.000 2.191 67 L HA -0.197 3.849 4.340 -0.489 0.000 0.212 67 L C 2.267 179.027 176.870 -0.183 0.000 1.103 67 L CA 2.879 57.524 54.840 -0.325 0.000 0.769 67 L CB -1.627 40.290 42.059 -0.237 0.000 0.908 67 L HN 0.292 8.424 8.230 -0.163 0.000 0.438 68 L N 0.201 121.311 121.223 -0.188 0.000 1.976 68 L HA -0.501 3.753 4.340 -0.144 0.000 0.209 68 L C 1.968 178.793 176.870 -0.075 0.000 1.071 68 L CA 3.373 58.108 54.840 -0.175 0.000 0.746 68 L CB -1.060 40.798 42.059 -0.334 0.000 0.890 68 L HN -0.480 7.600 8.230 -0.223 0.016 0.432 69 A N -1.635 121.175 122.820 -0.016 0.000 1.908 69 A HA -0.441 3.909 4.320 0.049 0.000 0.218 69 A C 2.028 179.668 177.584 0.093 0.000 1.181 69 A CA 3.351 55.426 52.037 0.064 0.000 0.627 69 A CB -1.115 17.962 19.000 0.130 0.000 0.818 69 A HN 0.364 8.503 8.150 -0.019 0.000 0.445 70 E N -1.407 118.834 120.200 0.068 0.000 2.038 70 E HA -0.352 4.111 4.350 0.189 0.000 0.195 70 E C 2.014 178.644 176.600 0.050 0.000 1.000 70 E CA 2.817 59.260 56.400 0.073 0.000 0.803 70 E CB -0.319 29.327 29.700 -0.090 0.000 0.750 70 E HN 0.246 8.619 8.360 0.021 0.000 0.448 71 K N -0.444 119.950 120.400 -0.010 0.000 2.032 71 K HA -0.277 4.050 4.320 0.011 0.000 0.209 71 K C 2.374 178.976 176.600 0.003 0.000 1.048 71 K CA 2.615 58.903 56.287 0.001 0.000 0.927 71 K CB -0.733 31.758 32.500 -0.014 0.000 0.712 71 K HN -0.136 7.905 8.250 -0.050 0.179 0.441 72 I N -0.740 119.822 120.570 -0.013 0.000 2.118 72 I HA -0.616 3.533 4.170 -0.035 0.000 0.241 72 I C 1.611 177.615 176.117 -0.188 0.000 1.070 72 I CA 4.895 66.159 61.300 -0.060 0.000 1.327 72 I CB -0.150 37.821 38.000 -0.049 0.000 1.034 72 I HN 0.142 8.347 8.210 -0.009 0.000 0.405 73 Y N -0.245 120.068 120.300 0.022 0.000 2.097 73 Y HA -0.645 3.917 4.550 0.020 0.000 0.282 73 Y C 1.801 177.713 175.900 0.019 0.000 1.152 73 Y CA 4.710 62.823 58.100 0.021 0.000 1.136 73 Y CB -0.039 38.436 38.460 0.024 0.000 0.975 73 Y HN 0.105 8.215 8.280 -0.003 0.168 0.498 74 K N -1.290 119.115 120.400 0.008 0.000 2.044 74 K HA -0.458 3.919 4.320 0.095 0.000 0.210 74 K C 2.385 178.967 176.600 -0.031 0.000 1.049 74 K CA 3.943 60.251 56.287 0.035 0.000 0.927 74 K CB -0.176 32.355 32.500 0.052 0.000 0.713 74 K HN 0.188 8.368 8.250 0.063 0.108 0.443 75 I N 0.200 120.739 120.570 -0.053 0.000 2.091 75 I HA -0.630 3.522 4.170 -0.029 0.000 0.239 75 I C 2.193 178.251 176.117 -0.098 0.000 1.061 75 I CA 4.051 65.317 61.300 -0.056 0.000 1.317 75 I CB -0.353 37.625 38.000 -0.037 0.000 1.031 75 I HN 0.415 8.598 8.210 -0.044 0.000 0.401 76 Q N -1.907 117.780 119.800 -0.188 0.000 2.079 76 Q HA -0.335 3.933 4.340 -0.120 0.000 0.200 76 Q C 2.844 178.771 176.000 -0.121 0.000 0.974 76 Q CA 2.663 58.354 55.803 -0.187 0.000 0.840 76 Q CB -0.610 27.956 28.738 -0.288 0.000 0.898 76 Q HN 0.098 8.211 8.270 -0.261 0.000 0.430 77 K N 0.590 120.925 120.400 -0.109 0.000 2.032 77 K HA -0.261 4.110 4.320 0.084 0.000 0.209 77 K C 2.185 178.801 176.600 0.027 0.000 1.048 77 K CA 2.359 58.673 56.287 0.046 0.000 0.927 77 K CB -0.239 32.364 32.500 0.172 0.000 0.712 77 K HN 0.319 8.328 8.250 -0.217 0.110 0.441 78 E N -1.749 118.456 120.200 0.008 0.000 2.005 78 E HA -0.213 4.147 4.350 0.017 0.000 0.191 78 E C 2.036 178.632 176.600 -0.007 0.000 0.987 78 E CA 2.013 58.417 56.400 0.007 0.000 0.814 78 E CB 0.178 29.883 29.700 0.007 0.000 0.772 78 E HN -0.093 8.157 8.360 -0.003 0.108 0.453 79 L N -1.918 119.291 121.223 -0.024 0.000 2.492 79 L HA 0.061 4.387 4.340 -0.022 0.000 0.223 79 L C -0.709 176.142 176.870 -0.032 0.000 1.132 79 L CA -0.572 54.250 54.840 -0.030 0.000 0.850 79 L CB 0.758 42.792 42.059 -0.043 0.000 0.966 79 L HN -0.023 8.086 8.230 -0.032 0.102 0.454 80 E N -0.781 119.397 120.200 -0.036 0.000 0.804 80 E HA -0.466 4.049 4.350 -0.055 -0.198 0.289 80 E C 0.466 177.039 176.600 -0.044 0.000 0.679 80 E CA 1.268 57.644 56.400 -0.039 0.000 1.015 80 E CB -1.520 28.168 29.700 -0.020 0.000 0.772 80 E HN -0.211 7.982 8.360 -0.037 0.145 0.308 81 E N 4.503 124.670 120.200 -0.056 0.000 2.399 81 E HA 0.031 4.341 4.350 -0.066 0.000 0.205 81 E C 1.176 177.714 176.600 -0.105 0.000 0.906 81 E CA 0.204 56.563 56.400 -0.069 0.000 0.998 81 E CB 0.836 30.509 29.700 -0.045 0.000 1.002 81 E HN 0.525 9.170 8.360 -0.061 -0.321 0.501 82 K N 1.532 121.876 120.400 -0.093 0.000 1.989 82 K HA -0.512 3.895 4.320 -0.100 -0.147 0.230 82 K C 1.639 178.152 176.600 -0.145 0.000 0.983 82 K CA 4.136 60.362 56.287 -0.103 0.000 1.003 82 K CB -0.445 32.013 32.500 -0.071 0.000 0.756 82 K HN 0.001 8.548 8.250 -0.077 -0.343 0.465 83 R N -3.685 116.747 120.500 -0.113 0.000 2.115 83 R HA -0.239 4.029 4.340 -0.121 0.000 0.226 83 R C 2.419 178.631 176.300 -0.147 0.000 1.100 83 R CA 2.565 58.596 56.100 -0.115 0.000 0.980 83 R CB -0.329 29.928 30.300 -0.073 0.000 0.875 83 R HN 0.346 8.565 8.270 -0.085 0.000 0.445 84 R N -1.197 119.218 120.500 -0.141 0.000 2.075 84 R HA -0.243 4.031 4.340 -0.110 0.000 0.232 84 R C 1.795 177.962 176.300 -0.222 0.000 1.126 84 R CA 2.448 58.465 56.100 -0.137 0.000 0.963 84 R CB 0.054 30.298 30.300 -0.094 0.000 0.858 84 R HN -0.053 8.010 8.270 -0.127 0.131 0.435 85 S N -1.615 113.875 115.700 -0.349 0.000 2.456 85 S HA -0.550 3.610 4.470 -0.515 0.000 0.359 85 S C 1.592 175.782 174.600 -0.683 0.000 1.227 85 S CA 3.373 61.127 58.200 -0.744 0.000 1.598 85 S CB -1.018 61.415 63.200 -1.279 0.000 1.444 85 S HN 0.564 8.598 8.310 -0.279 0.108 0.483 86 R N 1.670 121.823 120.500 -0.577 0.000 2.191 86 R HA -0.401 3.885 4.340 -0.090 0.000 0.248 86 R C 1.921 178.196 176.300 -0.043 0.000 1.127 86 R CA 2.565 58.546 56.100 -0.198 0.000 0.943 86 R CB -0.595 29.624 30.300 -0.135 0.000 0.891 86 R HN 0.142 8.049 8.270 -0.606 0.000 0.439 87 L N 0.000 121.183 121.223 -0.066 0.000 2.949 87 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 87 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 87 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 87 L HN 0.000 8.146 8.230 -0.121 0.012 0.502