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 1gcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSLEPPMLQ ALDIGPDVVS HQPGcLWLSW KPWKPSEYME QEcELRYQPQ DATA SEQUENCE LKGANWTLVF HLPSSKDQFE LcGLHQAPVY TLQMRcIRSS LPGFWSPWSP DATA SEQUENCE GLQLRPTMK 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 4.038 3.960 0.129 0.000 0.244 1 G C 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.151 45.100 0.085 0.000 0.502 2 S N 1.733 117.511 115.700 0.130 0.000 2.488 2 S HA 0.361 4.884 4.470 0.088 0.000 0.151 2 S C -0.695 173.977 174.600 0.120 0.000 1.401 2 S CA -0.149 58.110 58.200 0.099 0.000 1.221 2 S CB 1.128 64.361 63.200 0.055 0.000 1.407 2 S HN -0.055 8.346 8.310 0.152 0.000 0.406 3 S N 3.512 119.321 115.700 0.180 0.000 2.337 3 S HA 0.190 4.712 4.470 0.087 0.000 0.258 3 S C 0.307 174.966 174.600 0.099 0.000 1.178 3 S CA -0.471 57.807 58.200 0.130 0.000 1.023 3 S CB 0.776 64.065 63.200 0.148 0.000 1.136 3 S HN 0.078 8.544 8.310 0.260 0.000 0.458 4 L N 1.479 122.751 121.223 0.082 0.000 1.943 4 L HA -0.208 4.163 4.340 0.051 0.000 0.215 4 L C 0.153 177.071 176.870 0.079 0.000 1.074 4 L CA 2.167 57.045 54.840 0.065 0.000 0.759 4 L CB -0.009 42.080 42.059 0.050 0.000 0.888 4 L HN -0.027 8.247 8.230 0.073 0.000 0.433 5 E N -0.920 119.341 120.200 0.102 0.000 2.089 5 E HA 0.245 4.642 4.350 0.078 0.000 0.284 5 E C -1.888 174.789 176.600 0.128 0.000 1.023 5 E CA -2.227 54.235 56.400 0.103 0.000 0.819 5 E CB 0.435 30.198 29.700 0.105 0.000 1.076 5 E HN -0.109 8.318 8.360 0.112 0.000 0.396 6 P HA 0.209 4.674 4.420 0.075 0.000 0.276 6 P C -1.750 175.560 177.300 0.017 0.000 1.244 6 P CA -1.765 61.369 63.100 0.056 0.000 0.801 6 P CB -0.217 31.505 31.700 0.037 0.000 1.006 7 P HA 0.085 4.648 4.420 -0.060 -0.180 0.276 7 P C -1.248 176.035 177.300 -0.028 0.000 1.252 7 P CA -0.893 62.150 63.100 -0.096 0.000 0.802 7 P CB 1.286 32.825 31.700 -0.268 0.000 1.035 8 M N -0.599 119.011 119.600 0.016 0.000 2.484 8 M HA 0.331 4.833 4.480 0.036 0.000 0.289 8 M C -2.145 174.225 176.300 0.117 0.000 1.206 8 M CA -0.133 55.199 55.300 0.054 0.000 0.892 8 M CB 4.996 37.632 32.600 0.061 0.000 1.712 8 M HN -0.138 8.170 8.290 0.029 0.000 0.462 9 L N 3.418 124.714 121.223 0.122 0.000 2.470 9 L HA 0.616 5.267 4.340 0.319 -0.119 0.268 9 L C -2.479 174.489 176.870 0.162 0.000 0.964 9 L CA -0.715 54.250 54.840 0.208 0.000 0.839 9 L CB 2.241 44.392 42.059 0.154 0.000 1.276 9 L HN 0.291 8.573 8.230 0.087 0.000 0.403 10 Q N 3.914 123.820 119.800 0.178 0.000 2.683 10 Q HA 0.397 4.801 4.340 0.108 0.000 0.302 10 Q C -2.370 173.708 176.000 0.131 0.000 1.042 10 Q CA -1.821 54.057 55.803 0.125 0.000 0.773 10 Q CB 3.803 32.597 28.738 0.093 0.000 1.508 10 Q HN 0.323 8.725 8.270 0.220 0.000 0.459 11 A N -1.707 121.173 122.820 0.100 0.000 2.450 11 A HA 0.140 4.528 4.320 0.113 0.000 0.281 11 A C -1.492 176.156 177.584 0.106 0.000 1.372 11 A CA -0.909 51.189 52.037 0.102 0.000 0.886 11 A CB 0.968 20.017 19.000 0.082 0.000 1.462 11 A HN 0.196 8.396 8.150 0.084 0.000 0.514 12 L N -2.980 118.321 121.223 0.130 0.000 2.303 12 L HA 0.351 4.734 4.340 0.072 0.000 0.266 12 L C -1.292 175.608 176.870 0.050 0.000 1.011 12 L CA -0.900 54.004 54.840 0.106 0.000 0.818 12 L CB 3.534 45.714 42.059 0.201 0.000 1.326 12 L HN -0.131 8.189 8.230 0.151 0.000 0.435 13 D N 3.050 123.440 120.400 -0.017 0.000 2.441 13 D HA 0.122 4.751 4.640 -0.019 0.000 0.243 13 D C -1.133 175.107 176.300 -0.100 0.000 1.257 13 D CA 0.687 54.658 54.000 -0.049 0.000 1.027 13 D CB -1.395 39.364 40.800 -0.069 0.000 1.084 13 D HN 0.205 8.557 8.370 -0.031 0.000 0.514 14 I N 0.551 121.096 120.570 -0.042 0.000 2.797 14 I HA 0.274 4.323 4.170 -0.201 0.000 0.307 14 I C 0.435 176.536 176.117 -0.027 0.000 1.033 14 I CA -1.468 59.795 61.300 -0.062 0.000 1.071 14 I CB 1.772 39.843 38.000 0.119 0.000 1.255 14 I HN -0.330 7.870 8.210 0.011 0.017 0.445 15 G N 2.268 111.043 108.800 -0.041 0.000 3.714 15 G HA2 -0.138 3.831 3.960 0.014 0.000 0.146 15 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.146 15 G C -1.383 173.494 174.900 -0.037 0.000 2.286 15 G CA 0.242 45.333 45.100 -0.015 0.000 1.218 15 G HN 0.243 8.486 8.290 -0.079 0.000 0.362 16 P HA 0.279 4.678 4.420 -0.035 0.000 0.196 16 P C -0.703 176.527 177.300 -0.116 0.000 1.151 16 P CA 0.636 63.698 63.100 -0.064 0.000 0.857 16 P CB -0.040 31.625 31.700 -0.059 0.000 0.703 17 D N -1.441 118.862 120.400 -0.163 0.000 2.355 17 D HA -0.111 4.320 4.640 -0.348 0.000 0.206 17 D C 0.453 176.527 176.300 -0.376 0.000 1.010 17 D CA -0.031 53.800 54.000 -0.281 0.000 0.875 17 D CB -0.057 40.622 40.800 -0.202 0.000 0.966 17 D HN -0.190 8.098 8.370 -0.137 0.000 0.512 18 V N 0.109 119.818 119.914 -0.341 0.000 4.614 18 V HA -0.481 3.333 4.120 -0.510 0.000 0.246 18 V C -0.802 174.961 176.094 -0.553 0.000 0.564 18 V CA 1.220 63.203 62.300 -0.528 0.000 0.790 18 V CB -0.992 30.441 31.823 -0.650 0.000 0.747 18 V HN -0.173 7.861 8.190 -0.260 0.000 1.119 19 V N -4.620 115.069 119.914 -0.374 0.000 0.626 19 V HA -0.506 3.492 4.120 -0.202 0.000 0.092 19 V C 0.292 176.244 176.094 -0.238 0.000 1.542 19 V CA 2.809 64.945 62.300 -0.274 0.000 3.297 19 V CB -1.735 29.914 31.823 -0.290 0.000 0.565 19 V HN -0.277 7.940 8.190 -0.313 -0.215 0.574 20 S N 1.895 117.452 115.700 -0.239 0.000 2.589 20 S HA 0.151 4.617 4.470 -0.007 0.000 0.272 20 S C -1.102 173.315 174.600 -0.306 0.000 1.096 20 S CA -0.207 57.927 58.200 -0.110 0.000 0.985 20 S CB 2.386 65.604 63.200 0.029 0.000 1.278 20 S HN -0.167 7.937 8.310 -0.286 0.035 0.528 21 H N -0.860 118.223 119.070 0.022 0.000 2.970 21 H HA 0.230 4.805 4.556 0.031 0.000 0.315 21 H C -1.160 174.215 175.328 0.078 0.000 0.992 21 H CA -0.495 55.575 56.048 0.038 0.000 1.363 21 H CB 0.681 30.455 29.762 0.020 0.000 1.532 21 H HN 0.213 8.620 8.280 0.212 0.000 0.514 22 Q N 3.893 123.804 119.800 0.187 0.000 2.297 22 Q HA 0.421 4.849 4.340 0.147 0.000 0.269 22 Q C -1.187 174.891 176.000 0.129 0.000 1.051 22 Q CA -2.988 52.920 55.803 0.175 0.000 0.869 22 Q CB 0.674 29.560 28.738 0.247 0.000 1.346 22 Q HN 0.348 8.711 8.270 0.154 0.000 0.457 23 P HA 0.034 4.489 4.420 0.059 0.000 0.226 23 P C -0.663 176.665 177.300 0.047 0.000 1.758 23 P CA -0.737 62.397 63.100 0.056 0.000 0.896 23 P CB -1.342 30.377 31.700 0.031 0.000 1.784 24 G N -0.724 108.118 108.800 0.071 0.000 3.055 24 G HA2 -0.311 3.696 3.960 0.078 0.000 0.654 24 G HA3 -0.311 3.674 3.960 0.042 0.000 0.654 24 G C -1.820 173.089 174.900 0.014 0.000 1.134 24 G CA -0.349 44.784 45.100 0.056 0.000 1.049 24 G HN -0.368 7.881 8.290 0.102 0.102 0.458 25 c N 2.521 121.144 118.600 0.038 0.000 3.086 25 c HA 0.348 4.845 4.570 -0.250 -0.077 0.311 25 c C -1.800 172.172 174.090 -0.197 0.000 1.260 25 c CA -0.592 55.612 56.329 -0.207 0.000 1.426 25 c CB 2.613 44.883 42.510 -0.400 0.000 1.826 25 c HN 0.194 8.520 8.230 0.160 0.000 0.474 26 L N 0.035 120.984 121.223 -0.457 0.000 2.299 26 L HA 0.533 5.013 4.340 0.234 0.000 0.268 26 L C -1.712 174.975 176.870 -0.305 0.000 1.012 26 L CA -1.696 53.061 54.840 -0.139 0.000 0.816 26 L CB 3.487 45.427 42.059 -0.199 0.000 1.355 26 L HN 0.451 8.344 8.230 -0.562 0.000 0.457 27 W N -0.952 120.348 121.300 0.000 0.000 3.405 27 W HA 0.450 5.435 4.660 0.123 -0.250 0.329 27 W C -1.722 174.825 176.519 0.047 0.000 1.142 27 W CA -0.821 56.556 57.345 0.053 0.000 1.235 27 W CB 3.121 32.590 29.460 0.015 0.000 1.341 27 W HN 0.031 8.380 8.180 0.282 0.000 0.481 28 L N -0.532 120.840 121.223 0.249 0.000 2.293 28 L HA 0.424 4.854 4.340 0.149 0.000 0.264 28 L C -1.127 175.822 176.870 0.131 0.000 1.029 28 L CA -1.849 53.091 54.840 0.167 0.000 0.897 28 L CB 2.387 44.493 42.059 0.078 0.000 1.497 28 L HN 0.109 8.402 8.230 0.320 0.129 0.495 29 S N -2.605 113.155 115.700 0.101 0.000 2.658 29 S HA 0.224 4.468 4.470 -0.377 0.000 0.312 29 S C -2.164 172.486 174.600 0.083 0.000 1.006 29 S CA 0.326 58.472 58.200 -0.089 0.000 0.855 29 S CB 1.209 64.398 63.200 -0.018 0.000 1.053 29 S HN -0.279 8.181 8.310 0.250 0.000 0.455 30 W N 0.331 121.673 121.300 0.069 0.000 2.988 30 W HA 0.709 5.467 4.660 0.028 -0.081 0.355 30 W C -2.735 173.796 176.519 0.021 0.000 1.233 30 W CA -1.068 56.298 57.345 0.035 0.000 1.176 30 W CB 2.599 32.075 29.460 0.026 0.000 1.477 30 W HN -0.251 7.481 8.180 -0.747 0.000 0.582 31 K N -3.684 116.929 120.400 0.356 0.000 2.571 31 K HA 0.557 5.022 4.320 0.242 0.000 0.252 31 K C -2.161 174.496 176.600 0.095 0.000 0.956 31 K CA -1.822 54.589 56.287 0.207 0.000 0.822 31 K CB 1.239 33.800 32.500 0.102 0.000 1.286 31 K HN -0.163 8.292 8.250 0.343 0.000 0.439 32 P HA 0.045 4.193 4.420 -0.454 0.000 0.196 32 P C -0.780 176.350 177.300 -0.284 0.000 1.151 32 P CA 1.406 64.274 63.100 -0.385 0.000 0.857 32 P CB 0.316 31.687 31.700 -0.547 0.000 0.703 33 W N -3.857 117.485 121.300 0.069 0.000 4.482 33 W HA 0.117 4.809 4.660 0.054 0.000 0.479 33 W C -1.721 174.830 176.519 0.053 0.000 3.471 33 W CA -0.528 56.848 57.345 0.053 0.000 1.138 33 W CB -0.518 28.964 29.460 0.036 0.000 2.116 33 W HN -0.438 7.713 8.180 -0.049 0.000 0.349 34 K N -0.551 120.162 120.400 0.521 0.000 6.195 34 K HA -0.116 4.306 4.320 0.171 0.000 0.682 34 K C -1.495 175.197 176.600 0.152 0.000 1.565 34 K CA 0.007 56.444 56.287 0.250 0.000 1.637 34 K CB -1.785 30.862 32.500 0.246 0.000 1.930 34 K HN 0.051 8.602 8.250 0.503 0.000 0.344 35 P HA 0.160 4.623 4.420 0.070 0.000 0.226 35 P C -0.621 176.709 177.300 0.050 0.000 1.758 35 P CA -0.463 62.671 63.100 0.056 0.000 0.896 35 P CB -2.221 29.487 31.700 0.013 0.000 1.784 36 S N -2.072 113.669 115.700 0.067 0.000 3.748 36 S HA -0.379 4.127 4.470 0.061 0.000 0.329 36 S C -1.036 173.594 174.600 0.050 0.000 1.104 36 S CA 1.010 59.242 58.200 0.054 0.000 0.954 36 S CB -0.622 62.598 63.200 0.034 0.000 0.910 36 S HN -0.178 8.089 8.310 0.087 0.095 0.494 37 E N -2.093 118.157 120.200 0.084 0.000 2.431 37 E HA 0.082 4.454 4.350 0.037 0.000 0.268 37 E C -1.088 175.660 176.600 0.246 0.000 0.953 37 E CA -1.162 55.302 56.400 0.107 0.000 0.810 37 E CB 0.829 30.591 29.700 0.104 0.000 1.369 37 E HN -0.354 8.067 8.360 0.101 0.000 0.440 38 Y N -1.020 119.284 120.300 0.006 0.000 2.697 38 Y HA -0.017 4.547 4.550 0.023 0.000 0.471 38 Y C -0.357 175.554 175.900 0.019 0.000 1.418 38 Y CA -2.699 55.410 58.100 0.014 0.000 2.076 38 Y CB 0.159 38.623 38.460 0.008 0.000 1.805 38 Y HN -0.012 8.420 8.280 0.254 0.000 0.660 39 M N -1.159 118.234 119.600 -0.345 0.000 4.047 39 M HA -0.152 3.937 4.480 -0.652 0.000 0.157 39 M C -1.866 174.355 176.300 -0.132 0.000 1.532 39 M CA 0.577 55.636 55.300 -0.402 0.000 1.097 39 M CB 0.121 32.593 32.600 -0.215 0.000 1.346 39 M HN -0.159 7.938 8.290 -0.321 0.000 0.190 40 E N 6.757 126.879 120.200 -0.130 0.000 3.170 40 E HA 0.355 4.707 4.350 0.005 0.000 0.212 40 E C -0.757 175.827 176.600 -0.026 0.000 1.143 40 E CA -0.598 55.781 56.400 -0.036 0.000 1.139 40 E CB -0.537 29.148 29.700 -0.026 0.000 1.346 40 E HN 0.257 8.496 8.360 -0.202 0.000 0.432 41 Q N 0.041 119.838 119.800 -0.006 0.000 2.591 41 Q HA -0.093 4.219 4.340 -0.046 0.000 0.204 41 Q C 0.112 176.115 176.000 0.004 0.000 1.148 41 Q CA -0.108 55.688 55.803 -0.012 0.000 0.981 41 Q CB 0.959 29.709 28.738 0.021 0.000 3.255 41 Q HN -0.087 8.193 8.270 0.016 0.000 0.512 42 E N -1.970 118.223 120.200 -0.011 0.000 2.390 42 E HA 0.292 4.688 4.350 0.076 0.000 0.280 42 E C -2.306 174.309 176.600 0.025 0.000 0.992 42 E CA -0.077 56.339 56.400 0.027 0.000 0.790 42 E CB 4.004 33.711 29.700 0.011 0.000 1.248 42 E HN -0.416 7.918 8.360 -0.043 0.000 0.447 43 c N -0.185 118.480 118.600 0.107 0.000 3.173 43 c HA 0.338 4.946 4.570 0.063 0.000 0.310 43 c C -2.154 172.037 174.090 0.168 0.000 1.306 43 c CA -0.807 55.577 56.329 0.091 0.000 1.426 43 c CB 4.534 47.061 42.510 0.028 0.000 1.800 43 c HN 0.038 8.359 8.230 0.152 0.000 0.470 44 E N -1.471 118.812 120.200 0.138 0.000 2.336 44 E HA 0.422 4.900 4.350 0.212 0.000 0.267 44 E C -2.803 173.829 176.600 0.053 0.000 0.906 44 E CA -1.952 54.566 56.400 0.197 0.000 0.781 44 E CB 3.179 33.114 29.700 0.392 0.000 1.261 44 E HN 0.091 8.489 8.360 0.062 0.000 0.436 45 L N 0.566 121.843 121.223 0.091 0.000 2.322 45 L HA 0.319 4.609 4.340 -0.084 0.000 0.269 45 L C -1.937 175.047 176.870 0.190 0.000 1.012 45 L CA -1.448 53.406 54.840 0.024 0.000 0.815 45 L CB 3.892 45.919 42.059 -0.053 0.000 1.295 45 L HN -0.220 8.082 8.230 0.120 0.000 0.438 46 R N 0.674 121.292 120.500 0.197 0.000 2.628 46 R HA 0.429 4.926 4.340 0.082 -0.109 0.288 46 R C -1.835 174.553 176.300 0.147 0.000 0.980 46 R CA -1.245 54.925 56.100 0.118 0.000 0.891 46 R CB 3.483 33.686 30.300 -0.161 0.000 1.188 46 R HN -0.232 8.130 8.270 0.154 0.000 0.450 47 Y N 2.148 122.429 120.300 -0.031 0.000 2.323 47 Y HA 0.807 5.481 4.550 -0.123 -0.198 0.322 47 Y C -2.597 173.189 175.900 -0.190 0.000 1.133 47 Y CA -2.012 56.023 58.100 -0.109 0.000 1.093 47 Y CB 2.652 41.035 38.460 -0.129 0.000 1.203 47 Y HN 0.577 8.708 8.280 -0.249 0.000 0.427 48 Q N 3.331 122.787 119.800 -0.572 0.000 2.348 48 Q HA 0.637 4.569 4.340 -0.679 0.000 0.271 48 Q C -2.547 173.089 176.000 -0.606 0.000 1.067 48 Q CA -4.014 51.270 55.803 -0.865 0.000 0.839 48 Q CB 1.416 28.900 28.738 -2.090 0.000 1.354 48 Q HN 0.059 7.963 8.270 -0.609 0.000 0.447 49 P HA 0.003 3.224 4.420 -1.997 0.000 0.277 49 P C -1.413 175.457 177.300 -0.717 0.000 1.354 49 P CA -0.304 62.192 63.100 -1.007 0.000 0.891 49 P CB 0.031 31.333 31.700 -0.663 0.000 1.058 50 Q N 4.803 124.211 119.800 -0.654 0.000 2.300 50 Q HA 0.002 4.118 4.340 -0.372 0.000 0.262 50 Q C -1.334 174.484 176.000 -0.304 0.000 1.109 50 Q CA 0.751 56.317 55.803 -0.395 0.000 0.905 50 Q CB -0.267 28.305 28.738 -0.277 0.000 1.280 50 Q HN -0.026 7.795 8.270 -0.749 0.000 0.426 51 L N -1.762 119.317 121.223 -0.241 0.000 2.693 51 L HA 0.326 4.580 4.340 -0.143 0.000 0.252 51 L C -0.503 176.298 176.870 -0.116 0.000 1.063 51 L CA -0.569 54.171 54.840 -0.167 0.000 1.056 51 L CB 0.758 42.711 42.059 -0.178 0.000 1.592 51 L HN -0.443 7.642 8.230 -0.241 0.000 0.368 52 K N -0.572 119.774 120.400 -0.088 0.000 2.015 52 K HA -0.206 4.082 4.320 -0.052 0.000 0.216 52 K C 0.441 177.004 176.600 -0.062 0.000 1.052 52 K CA 2.215 58.465 56.287 -0.062 0.000 0.937 52 K CB -0.149 32.322 32.500 -0.049 0.000 0.719 52 K HN 0.272 8.469 8.250 -0.087 0.000 0.446 53 G N -4.258 104.498 108.800 -0.074 0.000 2.730 53 G HA2 0.246 4.178 3.960 -0.047 0.000 0.289 53 G HA3 0.246 4.177 3.960 -0.049 0.000 0.289 53 G C -2.429 172.410 174.900 -0.101 0.000 1.341 53 G CA -0.834 44.228 45.100 -0.063 0.000 0.932 53 G HN -0.572 7.668 8.290 -0.083 0.000 0.481 54 A N -1.432 121.340 122.820 -0.080 0.000 2.608 54 A HA 0.189 4.407 4.320 -0.170 0.000 0.292 54 A C -1.671 175.892 177.584 -0.035 0.000 1.066 54 A CA -0.059 51.893 52.037 -0.141 0.000 0.676 54 A CB 1.810 20.631 19.000 -0.298 0.000 1.277 54 A HN -0.144 7.986 8.150 -0.033 0.000 0.413 55 N N -0.412 118.253 118.700 -0.058 0.000 2.181 55 N HA 0.092 4.887 4.740 0.092 0.000 0.207 55 N C -0.026 175.572 175.510 0.146 0.000 1.182 55 N CA -0.063 53.014 53.050 0.045 0.000 0.893 55 N CB 1.312 39.793 38.487 -0.011 0.000 1.032 55 N HN 0.243 8.534 8.380 -0.150 0.000 0.513 56 W N -2.932 118.246 121.300 -0.204 0.000 3.078 56 W HA -0.331 4.147 4.660 -0.302 0.000 0.456 56 W C -1.828 174.500 176.519 -0.318 0.000 1.861 56 W CA 0.907 58.086 57.345 -0.276 0.000 0.459 56 W CB -0.939 28.357 29.460 -0.273 0.000 2.859 56 W HN -0.091 7.931 8.180 -0.263 0.000 0.416 57 T N 2.245 116.599 114.554 -0.335 0.000 2.918 57 T HA 0.344 4.567 4.350 -0.211 0.000 0.286 57 T C -0.883 173.578 174.700 -0.398 0.000 1.026 57 T CA -0.613 61.231 62.100 -0.426 0.000 1.031 57 T CB 2.148 70.575 68.868 -0.736 0.000 1.046 57 T HN -0.141 7.782 8.240 -0.529 0.000 0.479 58 L N 2.210 123.302 121.223 -0.218 0.000 2.260 58 L HA 0.724 5.109 4.340 -0.076 -0.091 0.265 58 L C -1.352 175.306 176.870 -0.354 0.000 1.015 58 L CA -1.571 53.181 54.840 -0.145 0.000 0.826 58 L CB 2.897 45.006 42.059 0.083 0.000 1.373 58 L HN 0.135 8.268 8.230 -0.161 0.000 0.450 59 V N -3.449 116.172 119.914 -0.488 0.000 3.087 59 V HA 0.183 3.805 4.120 -0.830 0.000 0.306 59 V C -1.052 174.577 176.094 -0.775 0.000 1.187 59 V CA -0.955 60.957 62.300 -0.648 0.000 0.999 59 V CB 4.154 35.954 31.823 -0.038 0.000 1.049 59 V HN -0.124 7.938 8.190 -0.214 0.000 0.431 60 F N 0.282 120.173 119.950 -0.099 0.000 3.141 60 F HA 0.436 4.962 4.527 -0.001 0.000 0.346 60 F C -0.367 175.088 175.800 -0.575 0.000 1.368 60 F CA -1.987 55.951 58.000 -0.103 0.000 1.063 60 F CB 1.657 40.735 39.000 0.131 0.000 1.593 60 F HN -0.039 7.857 8.300 -0.673 0.000 0.482 61 H N -4.468 114.837 119.070 0.392 0.000 2.594 61 H HA -0.449 4.232 4.556 0.208 0.000 0.316 61 H C -1.574 173.887 175.328 0.222 0.000 1.107 61 H CA 0.310 56.501 56.048 0.238 0.000 1.133 61 H CB -3.240 26.628 29.762 0.176 0.000 1.459 61 H HN 0.170 8.728 8.280 0.463 0.000 0.411 62 L N 0.116 121.412 121.223 0.122 0.000 2.322 62 L HA 0.424 4.899 4.340 0.224 0.000 0.279 62 L C -2.089 174.954 176.870 0.287 0.000 1.036 62 L CA -3.685 51.302 54.840 0.245 0.000 0.807 62 L CB 2.058 44.334 42.059 0.363 0.000 1.226 62 L HN -0.707 7.613 8.230 0.164 0.008 0.433 63 P HA 0.368 4.899 4.420 0.184 0.000 0.279 63 P C 0.604 178.111 177.300 0.345 0.000 1.239 63 P CA -0.846 62.393 63.100 0.231 0.000 0.789 63 P CB 1.539 33.316 31.700 0.128 0.000 0.933 64 S N 1.761 117.616 115.700 0.258 0.000 2.389 64 S HA -0.375 4.252 4.470 0.262 0.000 0.231 64 S C -0.209 174.651 174.600 0.434 0.000 1.052 64 S CA 2.339 60.709 58.200 0.283 0.000 1.053 64 S CB -0.129 63.179 63.200 0.181 0.000 0.886 64 S HN 0.368 8.790 8.310 0.186 0.000 0.456 65 S N -0.782 115.070 115.700 0.255 0.000 2.659 65 S HA 0.226 4.884 4.470 0.136 -0.106 0.312 65 S C -1.009 173.478 174.600 -0.189 0.000 1.114 65 S CA -1.597 56.648 58.200 0.074 0.000 1.063 65 S CB 1.972 65.210 63.200 0.064 0.000 0.996 65 S HN -0.667 7.742 8.310 0.181 0.010 0.478 66 K N 3.980 123.968 120.400 -0.688 0.000 2.138 66 K HA 0.149 4.264 4.320 -0.341 0.000 0.263 66 K C -0.055 176.295 176.600 -0.417 0.000 0.965 66 K CA -1.164 54.749 56.287 -0.624 0.000 0.868 66 K CB 1.851 33.680 32.500 -1.118 0.000 1.083 66 K HN -0.441 7.027 8.250 -1.302 0.000 0.443 67 D N 4.261 124.523 120.400 -0.230 0.000 2.201 67 D HA -0.077 4.490 4.640 -0.121 0.000 0.209 67 D C -0.083 176.167 176.300 -0.084 0.000 0.961 67 D CA 2.155 56.079 54.000 -0.127 0.000 0.861 67 D CB 0.651 41.409 40.800 -0.070 0.000 0.997 67 D HN 0.344 8.595 8.370 -0.198 0.000 0.486 68 Q N -2.672 117.091 119.800 -0.062 0.000 3.966 68 Q HA 0.062 4.610 4.340 0.094 -0.151 0.198 68 Q C -0.798 175.259 176.000 0.094 0.000 0.872 68 Q CA -1.537 54.312 55.803 0.077 0.000 0.767 68 Q CB 1.110 29.939 28.738 0.152 0.000 1.516 68 Q HN -0.560 7.648 8.270 -0.105 0.000 0.434 69 F N 3.408 123.271 119.950 -0.145 0.000 2.647 69 F HA -0.271 4.160 4.527 -0.160 0.000 0.363 69 F C -0.623 175.057 175.800 -0.200 0.000 1.130 69 F CA 1.400 59.304 58.000 -0.160 0.000 1.351 69 F CB 1.272 40.193 39.000 -0.131 0.000 1.026 69 F HN -0.423 7.889 8.300 0.020 0.000 0.607 70 E N 8.223 128.249 120.200 -0.290 0.000 2.279 70 E HA 0.202 4.271 4.350 -0.741 -0.163 0.252 70 E C -1.686 174.779 176.600 -0.225 0.000 0.894 70 E CA -1.375 54.764 56.400 -0.435 0.000 0.785 70 E CB 1.773 31.183 29.700 -0.484 0.000 1.237 70 E HN 0.252 7.978 8.360 -1.057 0.000 0.418 71 L N 5.199 126.338 121.223 -0.140 0.000 2.332 71 L HA 0.426 4.784 4.340 0.032 0.000 0.269 71 L C -2.453 174.226 176.870 -0.318 0.000 1.016 71 L CA -0.782 53.997 54.840 -0.102 0.000 0.809 71 L CB 3.325 45.249 42.059 -0.224 0.000 1.280 71 L HN -0.145 7.888 8.230 -0.328 0.000 0.447 72 c N -0.040 118.407 118.600 -0.256 0.000 3.307 72 c HA 0.160 4.588 4.570 -0.237 0.000 0.333 72 c C -0.998 173.011 174.090 -0.134 0.000 1.291 72 c CA -0.442 55.762 56.329 -0.208 0.000 1.273 72 c CB 2.701 45.112 42.510 -0.164 0.000 1.580 72 c HN 0.072 8.169 8.230 -0.221 0.000 0.481 73 G N 3.496 112.267 108.800 -0.048 0.000 2.207 73 G HA2 -0.285 3.812 3.960 0.227 0.000 0.216 73 G HA3 -0.285 3.704 3.960 0.047 0.000 0.216 73 G C -1.361 173.513 174.900 -0.043 0.000 1.053 73 G CA 0.183 45.327 45.100 0.072 0.000 0.764 73 G HN 0.481 8.749 8.290 -0.037 0.000 0.495 74 L N -0.657 120.521 121.223 -0.075 0.000 2.276 74 L HA 0.206 4.398 4.340 -0.248 0.000 0.286 74 L C -1.525 175.367 176.870 0.036 0.000 1.024 74 L CA -0.835 53.861 54.840 -0.240 0.000 0.826 74 L CB 0.123 41.781 42.059 -0.669 0.000 1.211 74 L HN -0.417 7.793 8.230 -0.033 0.000 0.422 75 H N -0.411 118.764 119.070 0.174 0.000 3.298 75 H HA 0.405 5.066 4.556 0.175 0.000 0.328 75 H C -1.240 174.164 175.328 0.128 0.000 1.278 75 H CA 0.155 56.291 56.048 0.147 0.000 1.609 75 H CB 0.649 30.453 29.762 0.069 0.000 2.082 75 H HN -0.029 7.987 8.280 -0.441 0.000 0.465 76 Q N 2.626 122.501 119.800 0.126 0.000 1.532 76 Q HA -0.053 4.324 4.340 0.061 0.000 0.153 76 Q C -1.699 174.261 176.000 -0.066 0.000 0.638 76 Q CA 1.111 56.926 55.803 0.020 0.000 0.676 76 Q CB 1.079 29.790 28.738 -0.045 0.000 1.145 76 Q HN 0.127 8.501 8.270 0.174 0.000 0.351 77 A N -0.622 122.101 122.820 -0.161 0.000 2.330 77 A HA 0.599 4.812 4.320 -0.178 0.000 0.329 77 A C -2.234 175.266 177.584 -0.141 0.000 1.135 77 A CA -2.454 49.432 52.037 -0.251 0.000 0.817 77 A CB 1.006 19.683 19.000 -0.539 0.000 1.269 77 A HN -0.336 7.731 8.150 -0.139 0.000 0.469 78 P HA 0.005 4.421 4.420 -0.005 0.000 0.220 78 P C -1.311 175.970 177.300 -0.031 0.000 1.152 78 P CA 0.772 63.846 63.100 -0.044 0.000 0.812 78 P CB 0.949 32.623 31.700 -0.045 0.000 0.792 79 V N -4.009 115.845 119.914 -0.099 0.000 2.925 79 V HA 0.203 4.348 4.120 0.042 0.000 0.311 79 V C -3.016 172.983 176.094 -0.159 0.000 1.104 79 V CA -2.534 59.736 62.300 -0.049 0.000 0.954 79 V CB 2.457 34.254 31.823 -0.043 0.000 1.022 79 V HN -0.780 7.306 8.190 -0.172 0.000 0.427 80 Y N 4.591 124.848 120.300 -0.071 0.000 2.457 80 Y HA 0.290 4.754 4.550 -0.143 0.000 0.333 80 Y C -0.622 175.209 175.900 -0.115 0.000 1.119 80 Y CA -0.713 57.325 58.100 -0.103 0.000 1.143 80 Y CB 4.007 42.426 38.460 -0.069 0.000 1.230 80 Y HN 0.643 9.033 8.280 0.183 0.000 0.469 81 T N 1.954 116.492 114.554 -0.027 0.000 2.912 81 T HA 0.480 4.941 4.350 -0.004 -0.114 0.288 81 T C -1.588 173.102 174.700 -0.017 0.000 1.030 81 T CA -1.032 61.025 62.100 -0.072 0.000 1.020 81 T CB 2.226 70.959 68.868 -0.224 0.000 1.056 81 T HN 0.515 8.704 8.240 -0.085 0.000 0.480 82 L N 2.250 123.503 121.223 0.050 0.000 2.543 82 L HA 0.569 5.172 4.340 0.104 -0.201 0.265 82 L C -2.109 174.836 176.870 0.125 0.000 0.945 82 L CA 0.160 55.054 54.840 0.089 0.000 0.869 82 L CB 3.589 45.680 42.059 0.053 0.000 1.294 82 L HN 0.325 8.592 8.230 0.062 0.000 0.405 83 Q N 0.925 120.824 119.800 0.164 0.000 3.105 83 Q HA 0.417 4.938 4.340 0.161 -0.084 0.280 83 Q C -1.927 174.228 176.000 0.258 0.000 1.042 83 Q CA -0.776 55.147 55.803 0.200 0.000 0.857 83 Q CB 4.734 33.585 28.738 0.188 0.000 1.468 83 Q HN 0.378 8.751 8.270 0.171 0.000 0.494 84 M N -2.130 117.696 119.600 0.378 0.000 2.413 84 M HA 0.277 4.845 4.480 0.146 0.000 0.287 84 M C -2.570 173.643 176.300 -0.145 0.000 1.186 84 M CA 0.238 55.603 55.300 0.107 0.000 0.927 84 M CB 4.764 37.211 32.600 -0.255 0.000 1.715 84 M HN -0.194 8.361 8.290 0.441 0.000 0.478 85 R N 2.152 122.294 120.500 -0.598 0.000 2.771 85 R HA 0.527 4.428 4.340 -0.732 0.000 0.274 85 R C -2.718 173.354 176.300 -0.381 0.000 0.987 85 R CA -1.302 54.244 56.100 -0.923 0.000 0.908 85 R CB 4.550 33.557 30.300 -2.154 0.000 1.213 85 R HN -0.286 7.749 8.270 -0.391 0.000 0.468 86 c N -0.020 118.446 118.600 -0.222 0.000 3.259 86 c HA 0.403 4.936 4.570 -0.061 0.000 0.328 86 c C -2.368 171.601 174.090 -0.201 0.000 1.425 86 c CA -0.345 55.907 56.329 -0.129 0.000 1.465 86 c CB 3.922 46.325 42.510 -0.179 0.000 1.890 86 c HN 0.499 8.577 8.230 -0.253 0.000 0.450 87 I N -1.765 118.592 120.570 -0.356 0.000 3.193 87 I HA 0.239 4.170 4.170 -0.399 0.000 0.318 87 I C -2.373 173.519 176.117 -0.375 0.000 1.420 87 I CA -0.559 60.378 61.300 -0.605 0.000 0.910 87 I CB 3.677 40.638 38.000 -1.731 0.000 1.277 87 I HN 0.167 8.235 8.210 -0.237 0.000 0.516 88 R N 1.201 121.489 120.500 -0.353 0.000 2.611 88 R HA 0.128 4.396 4.340 -0.120 0.000 0.243 88 R C -0.089 176.097 176.300 -0.189 0.000 1.260 88 R CA 0.046 56.032 56.100 -0.189 0.000 1.095 88 R CB 0.736 30.958 30.300 -0.130 0.000 1.259 88 R HN 0.332 8.336 8.270 -0.444 0.000 0.575 89 S N -0.900 114.731 115.700 -0.115 0.000 2.329 89 S HA -0.140 4.294 4.470 -0.060 0.000 0.215 89 S C 0.448 175.001 174.600 -0.078 0.000 1.031 89 S CA 1.802 59.957 58.200 -0.076 0.000 0.985 89 S CB 0.582 63.753 63.200 -0.049 0.000 0.917 89 S HN 0.043 8.294 8.310 -0.099 0.000 0.441 90 S N -1.233 114.422 115.700 -0.076 0.000 2.809 90 S HA 0.143 4.582 4.470 -0.052 0.000 0.248 90 S C -1.612 172.938 174.600 -0.082 0.000 1.071 90 S CA -0.167 57.996 58.200 -0.061 0.000 1.059 90 S CB 0.820 64.000 63.200 -0.033 0.000 0.923 90 S HN -0.358 7.908 8.310 -0.074 0.000 0.516 91 L N 2.120 123.266 121.223 -0.128 0.000 2.435 91 L HA 0.336 4.610 4.340 -0.110 0.000 0.253 91 L C -2.413 174.310 176.870 -0.244 0.000 1.087 91 L CA -2.658 52.099 54.840 -0.139 0.000 0.950 91 L CB 0.200 42.207 42.059 -0.085 0.000 1.304 91 L HN -0.497 7.638 8.230 -0.158 0.000 0.453 92 P HA 0.094 4.329 4.420 -0.308 0.000 0.280 92 P C -1.181 175.921 177.300 -0.329 0.000 1.300 92 P CA -0.105 62.880 63.100 -0.193 0.000 0.785 92 P CB 0.044 31.758 31.700 0.023 0.000 0.874 93 G N 2.038 110.470 108.800 -0.614 0.000 3.163 93 G HA2 -0.018 3.605 3.960 -0.563 0.000 0.152 93 G HA3 -0.018 2.984 3.960 -1.597 0.000 0.152 93 G C -0.799 173.392 174.900 -1.182 0.000 1.379 93 G CA 0.648 45.114 45.100 -1.057 0.000 0.789 93 G HN 0.492 8.424 8.290 -0.597 0.000 0.960 94 F N -3.009 116.960 119.950 0.031 0.000 2.360 94 F HA 0.155 4.736 4.527 0.090 0.000 0.295 94 F C -0.031 175.873 175.800 0.174 0.000 0.844 94 F CA -0.988 57.053 58.000 0.068 0.000 1.072 94 F CB 0.974 39.975 39.000 0.002 0.000 1.005 94 F HN -0.726 7.202 8.300 -0.619 0.000 0.727 95 W N -4.052 117.320 121.300 0.119 0.000 2.589 95 W HA -0.311 4.453 4.660 -0.052 -0.135 0.272 95 W C -1.208 175.259 176.519 -0.086 0.000 1.060 95 W CA -0.031 57.291 57.345 -0.039 0.000 0.533 95 W CB -0.950 28.443 29.460 -0.112 0.000 2.084 95 W HN 0.026 8.242 8.180 0.060 0.000 1.371 96 S N -3.204 112.603 115.700 0.178 0.000 3.457 96 S HA -0.282 4.235 4.470 0.078 0.000 0.661 96 S C -1.594 173.015 174.600 0.015 0.000 2.434 96 S CA 1.225 59.465 58.200 0.066 0.000 2.585 96 S CB -0.410 62.789 63.200 -0.002 0.000 0.323 96 S HN -0.489 7.896 8.310 0.269 0.087 1.673 97 P HA 0.122 4.571 4.420 0.049 0.000 0.276 97 P C -1.181 176.096 177.300 -0.039 0.000 1.244 97 P CA -0.520 62.589 63.100 0.015 0.000 0.801 97 P CB 0.719 32.443 31.700 0.040 0.000 1.006 98 W N 1.598 122.887 121.300 -0.017 0.000 2.485 98 W HA -0.137 4.505 4.660 -0.029 0.000 0.315 98 W C 0.399 176.891 176.519 -0.045 0.000 1.304 98 W CA 0.005 57.324 57.345 -0.044 0.000 1.345 98 W CB 0.424 29.828 29.460 -0.093 0.000 1.368 98 W HN 0.130 8.464 8.180 0.257 0.000 0.497 99 S N 6.514 122.300 115.700 0.145 0.000 2.576 99 S HA 0.268 4.778 4.470 0.067 0.000 0.276 99 S C -1.535 173.151 174.600 0.143 0.000 1.339 99 S CA -1.385 56.867 58.200 0.087 0.000 1.039 99 S CB 0.798 63.991 63.200 -0.011 0.000 0.902 99 S HN 0.259 8.582 8.310 0.022 0.000 0.516 100 P HA 0.070 4.556 4.420 0.111 0.000 0.282 100 P C -0.848 176.502 177.300 0.084 0.000 1.262 100 P CA -0.330 62.825 63.100 0.093 0.000 0.773 100 P CB 1.322 33.062 31.700 0.067 0.000 0.879 101 G N 1.047 109.906 108.800 0.099 0.000 2.756 101 G HA2 0.486 4.492 3.960 0.076 0.000 0.203 101 G HA3 0.486 4.704 3.960 0.093 -0.202 0.203 101 G C -1.049 173.897 174.900 0.078 0.000 2.015 101 G CA -0.602 44.550 45.100 0.086 0.000 0.835 101 G HN -0.098 8.475 8.290 0.117 -0.212 0.648 102 L N -6.641 114.629 121.223 0.078 0.000 3.079 102 L HA 0.507 4.883 4.340 0.060 0.000 0.278 102 L C -2.937 173.968 176.870 0.058 0.000 1.026 102 L CA -0.511 54.367 54.840 0.064 0.000 0.963 102 L CB 1.627 43.722 42.059 0.061 0.000 1.526 102 L HN -0.059 8.222 8.230 0.085 0.000 0.397 103 Q N -2.764 117.064 119.800 0.046 0.000 2.372 103 Q HA 0.880 5.372 4.340 0.040 -0.127 0.273 103 Q C -1.058 174.965 176.000 0.039 0.000 1.078 103 Q CA -0.897 54.928 55.803 0.037 0.000 0.806 103 Q CB 2.135 30.884 28.738 0.019 0.000 1.332 103 Q HN 0.023 8.319 8.270 0.044 0.000 0.435 104 L N 0.932 122.184 121.223 0.048 0.000 2.963 104 L HA 0.328 4.690 4.340 0.038 0.000 0.273 104 L C -2.253 174.657 176.870 0.067 0.000 1.078 104 L CA 0.447 55.317 54.840 0.049 0.000 0.970 104 L CB 4.974 47.063 42.059 0.050 0.000 1.564 104 L HN 0.205 8.471 8.230 0.060 0.000 0.381 105 R N -0.321 120.216 120.500 0.062 0.000 2.310 105 R HA 0.394 4.797 4.340 0.105 0.000 0.324 105 R C -2.008 174.340 176.300 0.079 0.000 0.955 105 R CA -2.083 54.064 56.100 0.078 0.000 0.830 105 R CB 0.055 30.388 30.300 0.054 0.000 1.154 105 R HN 0.044 8.344 8.270 0.050 0.000 0.458 106 P HA 0.164 4.616 4.420 0.053 0.000 0.329 106 P C -0.579 176.759 177.300 0.064 0.000 1.319 106 P CA -1.016 62.117 63.100 0.055 0.000 0.742 106 P CB 0.662 32.344 31.700 -0.031 0.000 1.564 107 T N -2.839 111.747 114.554 0.054 0.000 2.836 107 T HA -0.260 4.132 4.350 0.070 0.000 0.343 107 T C 0.724 175.465 174.700 0.069 0.000 1.081 107 T CA 1.186 63.325 62.100 0.065 0.000 1.126 107 T CB 0.500 69.405 68.868 0.061 0.000 1.060 107 T HN 0.080 8.339 8.240 0.032 0.000 0.536 108 M N -0.219 119.418 119.600 0.061 0.000 2.476 108 M HA 0.112 4.629 4.480 0.063 0.000 0.262 108 M C -0.032 176.304 176.300 0.060 0.000 1.111 108 M CA 1.500 56.835 55.300 0.058 0.000 1.127 108 M CB 0.797 33.423 32.600 0.044 0.000 1.376 108 M HN 0.191 8.515 8.290 0.057 0.000 0.465 109 K N 0.000 120.435 120.400 0.058 0.000 2.780 109 K HA 0.000 4.352 4.320 0.054 0.000 0.191 109 K CA 0.000 56.317 56.287 0.050 0.000 0.838 109 K CB 0.000 32.517 32.500 0.029 0.000 1.064 109 K HN 0.000 8.256 8.250 0.057 0.028 0.543