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 1z3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE REWYYGNVTR HQAECALNER GVEGDFLIRD SESSPSDFSV SLKASGKNKH DATA SEQUENCE FKVQLVDNVY CIGQRRFHTM DELVEHYKKA PIFTSEHGEK LYLVRALQ 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 R HA 0.000 4.017 4.340 -0.539 0.000 0.208 1 R C 0.000 175.949 176.300 -0.585 0.000 0.893 1 R CA 0.000 55.662 56.100 -0.730 0.000 0.921 1 R CB 0.000 30.017 30.300 -0.472 0.000 0.687 2 E N -1.294 118.571 120.200 -0.558 0.000 2.995 2 E HA 0.134 4.339 4.350 -0.242 0.000 0.203 2 E C -0.701 175.947 176.600 0.080 0.000 0.980 2 E CA -0.255 56.028 56.400 -0.197 0.000 1.172 2 E CB 0.480 30.144 29.700 -0.060 0.000 1.088 2 E HN 0.117 7.996 8.360 -0.802 0.000 0.463 3 W N -1.292 119.848 121.300 -0.267 0.000 2.846 3 W HA 0.082 4.720 4.660 -0.037 0.000 0.273 3 W C -0.171 176.333 176.519 -0.025 0.000 1.081 3 W CA -0.294 56.967 57.345 -0.139 0.000 1.692 3 W CB -0.366 29.024 29.460 -0.117 0.000 1.106 3 W HN -0.192 7.517 8.180 -0.680 0.063 0.577 4 Y N -4.572 115.917 120.300 0.315 0.000 2.504 4 Y HA -0.003 4.695 4.550 0.247 0.000 0.339 4 Y C -1.942 174.104 175.900 0.242 0.000 0.974 4 Y CA -1.406 56.837 58.100 0.239 0.000 1.232 4 Y CB -1.329 37.242 38.460 0.185 0.000 1.108 4 Y HN -0.500 7.206 8.280 -0.957 0.000 0.509 5 Y N 6.940 127.342 120.300 0.170 0.000 2.444 5 Y HA 0.028 4.633 4.550 0.092 0.000 0.252 5 Y C -0.070 175.904 175.900 0.123 0.000 1.091 5 Y CA -0.442 57.723 58.100 0.108 0.000 1.276 5 Y CB 2.456 40.952 38.460 0.059 0.000 1.170 5 Y HN 0.354 8.866 8.280 0.386 0.000 0.517 6 G N -2.055 106.825 108.800 0.135 0.000 2.813 6 G HA2 -0.220 3.790 3.960 0.083 0.000 0.194 6 G HA3 -0.220 3.682 3.960 -0.098 0.000 0.194 6 G C -2.553 172.401 174.900 0.090 0.000 1.010 6 G CA 0.062 45.186 45.100 0.040 0.000 0.771 6 G HN 0.302 8.741 8.290 0.249 0.000 0.485 7 N N -1.295 117.489 118.700 0.139 0.000 2.655 7 N HA 0.218 5.049 4.740 0.152 0.000 0.277 7 N C -2.450 173.176 175.510 0.193 0.000 1.177 7 N CA 0.197 53.337 53.050 0.150 0.000 0.882 7 N CB 2.128 40.677 38.487 0.103 0.000 1.481 7 N HN -0.402 8.086 8.380 0.180 0.000 0.547 8 V N -0.584 119.450 119.914 0.201 0.000 2.670 8 V HA 0.371 4.605 4.120 0.190 0.000 0.258 8 V C -2.361 173.839 176.094 0.178 0.000 0.906 8 V CA -1.561 60.857 62.300 0.197 0.000 0.887 8 V CB -0.121 31.831 31.823 0.215 0.000 1.059 8 V HN -0.046 8.264 8.190 0.199 0.000 0.484 9 T N 2.729 117.382 114.554 0.166 0.000 2.726 9 T HA 0.138 4.640 4.350 0.104 -0.089 0.314 9 T C -0.195 174.527 174.700 0.036 0.000 1.836 9 T CA -0.263 61.906 62.100 0.115 0.000 0.999 9 T CB 1.817 70.762 68.868 0.128 0.000 1.800 9 T HN -0.316 8.043 8.240 0.198 0.000 0.507 10 R N 2.116 122.576 120.500 -0.067 0.000 1.384 10 R HA -0.348 3.875 4.340 -0.195 0.000 0.053 10 R C -1.073 175.007 176.300 -0.367 0.000 0.951 10 R CA 2.442 58.365 56.100 -0.296 0.000 1.970 10 R CB -1.636 28.349 30.300 -0.526 0.000 0.294 10 R HN 0.663 8.928 8.270 -0.008 0.000 0.723 11 H N -4.396 114.698 119.070 0.041 0.000 2.426 11 H HA 0.373 5.132 4.556 0.029 -0.186 0.286 11 H C 1.696 177.050 175.328 0.044 0.000 0.990 11 H CA 1.006 57.076 56.048 0.036 0.000 1.237 11 H CB 1.026 30.808 29.762 0.033 0.000 1.466 11 H HN 0.433 8.565 8.280 -0.077 0.102 0.525 12 Q N -0.375 119.554 119.800 0.215 0.000 2.083 12 Q HA -0.369 4.049 4.340 0.130 0.000 0.198 12 Q C 1.505 177.569 176.000 0.106 0.000 0.969 12 Q CA 2.750 58.642 55.803 0.148 0.000 0.838 12 Q CB -0.366 28.470 28.738 0.163 0.000 0.900 12 Q HN -0.621 7.818 8.270 0.281 0.000 0.436 13 A N -1.448 121.430 122.820 0.096 0.000 1.917 13 A HA -0.415 3.955 4.320 0.084 0.000 0.219 13 A C 1.758 179.367 177.584 0.041 0.000 1.182 13 A CA 3.350 55.429 52.037 0.071 0.000 0.633 13 A CB -0.883 18.155 19.000 0.064 0.000 0.819 13 A HN 0.400 8.538 8.150 0.104 0.074 0.448 14 E N -4.690 115.530 120.200 0.034 0.000 2.152 14 E HA -0.341 4.012 4.350 0.005 0.000 0.192 14 E C 1.575 178.193 176.600 0.029 0.000 0.983 14 E CA 2.363 58.775 56.400 0.020 0.000 0.818 14 E CB -0.783 28.927 29.700 0.016 0.000 0.758 14 E HN -0.309 8.066 8.360 0.039 0.008 0.467 15 C N -1.602 117.728 119.300 0.050 0.000 2.430 15 C HA -0.186 4.422 4.460 0.039 -0.124 0.288 15 C C 0.607 175.621 174.990 0.039 0.000 1.448 15 C CA 2.699 61.745 59.018 0.048 0.000 1.784 15 C CB -1.193 26.585 27.740 0.064 0.000 1.776 15 C HN -0.389 7.757 8.230 0.066 0.123 0.547 16 A N -1.430 121.412 122.820 0.037 0.000 2.070 16 A HA 0.119 4.455 4.320 0.027 0.000 0.202 16 A C 0.098 177.686 177.584 0.007 0.000 1.277 16 A CA 1.294 53.347 52.037 0.028 0.000 0.872 16 A CB 1.522 20.546 19.000 0.041 0.000 0.933 16 A HN -0.594 7.373 8.150 0.041 0.207 0.475 17 L N -4.807 116.416 121.223 0.001 0.000 2.910 17 L HA 0.323 4.649 4.340 -0.023 0.000 0.252 17 L C 0.680 177.538 176.870 -0.019 0.000 1.195 17 L CA -1.026 53.803 54.840 -0.019 0.000 1.003 17 L CB -0.783 41.255 42.059 -0.036 0.000 1.328 17 L HN 0.155 8.204 8.230 0.011 0.188 0.540 18 N N 1.823 120.519 118.700 -0.006 0.000 2.139 18 N HA -0.507 4.236 4.740 -0.003 -0.005 0.199 18 N C 0.871 176.373 175.510 -0.013 0.000 1.003 18 N CA 3.243 56.291 53.050 -0.005 0.000 0.892 18 N CB -0.976 37.513 38.487 0.003 0.000 1.039 18 N HN 0.193 8.490 8.380 0.003 0.085 0.461 19 E N -0.437 119.753 120.200 -0.017 0.000 2.236 19 E HA -0.305 4.035 4.350 -0.016 0.000 0.205 19 E C 0.562 177.145 176.600 -0.028 0.000 1.028 19 E CA 1.517 57.904 56.400 -0.021 0.000 0.827 19 E CB 0.021 29.706 29.700 -0.024 0.000 0.735 19 E HN 0.084 8.411 8.360 -0.014 0.024 0.470 20 R N -2.239 118.239 120.500 -0.036 0.000 2.747 20 R HA -0.277 4.033 4.340 -0.049 0.000 0.297 20 R C -1.419 174.846 176.300 -0.059 0.000 0.995 20 R CA 0.410 56.483 56.100 -0.045 0.000 0.637 20 R CB -1.649 28.630 30.300 -0.036 0.000 1.577 20 R HN 0.447 8.536 8.270 -0.035 0.159 0.413 21 G N 0.449 109.203 108.800 -0.076 0.000 2.742 21 G HA2 -0.395 3.529 3.960 -0.121 0.000 0.257 21 G HA3 -0.395 3.642 3.960 -0.087 -0.129 0.257 21 G C -2.243 172.610 174.900 -0.078 0.000 1.143 21 G CA -0.194 44.850 45.100 -0.092 0.000 1.064 21 G HN -0.011 8.233 8.290 -0.078 0.000 0.529 22 V N -3.826 116.042 119.914 -0.076 0.000 2.409 22 V HA 0.266 4.355 4.120 -0.052 0.000 0.291 22 V C -0.546 175.511 176.094 -0.063 0.000 1.020 22 V CA -3.042 59.223 62.300 -0.058 0.000 0.848 22 V CB 0.621 32.419 31.823 -0.043 0.000 0.990 22 V HN -0.593 7.546 8.190 -0.084 0.000 0.430 23 E N 4.667 124.837 120.200 -0.050 0.000 7.265 23 E HA -0.362 3.978 4.350 -0.017 0.000 0.164 23 E C 0.356 176.908 176.600 -0.080 0.000 1.481 23 E CA 1.403 57.785 56.400 -0.030 0.000 2.570 23 E CB 0.273 29.975 29.700 0.003 0.000 1.722 23 E HN 0.694 9.027 8.360 -0.044 0.000 0.432 24 G N 0.528 109.307 108.800 -0.034 0.000 3.458 24 G HA2 -0.005 3.706 3.960 -0.414 0.000 0.256 24 G HA3 -0.005 3.629 3.960 -0.543 0.000 0.256 24 G C -1.643 173.229 174.900 -0.048 0.000 0.938 24 G CA -0.650 44.299 45.100 -0.252 0.000 1.890 24 G HN 0.195 8.549 8.290 0.106 0.000 0.639 25 D N 2.480 122.833 120.400 -0.079 0.000 2.316 25 D HA 0.087 4.760 4.640 0.055 0.000 0.245 25 D C -1.941 174.363 176.300 0.006 0.000 1.171 25 D CA -0.137 53.857 54.000 -0.011 0.000 0.856 25 D CB 0.771 41.547 40.800 -0.039 0.000 1.090 25 D HN -0.647 7.576 8.370 -0.127 0.070 0.476 26 F N 5.018 124.982 119.950 0.023 0.000 2.556 26 F HA 0.779 5.578 4.527 0.022 -0.259 0.314 26 F C -2.218 173.626 175.800 0.074 0.000 1.106 26 F CA -2.448 55.580 58.000 0.047 0.000 0.911 26 F CB 4.270 43.322 39.000 0.086 0.000 1.190 26 F HN -0.620 7.832 8.300 0.253 0.000 0.448 27 L N -1.843 119.635 121.223 0.425 0.000 2.464 27 L HA 0.595 5.063 4.340 0.213 0.000 0.266 27 L C -2.231 174.754 176.870 0.191 0.000 0.965 27 L CA -1.201 53.786 54.840 0.245 0.000 0.833 27 L CB 3.256 45.443 42.059 0.213 0.000 1.296 27 L HN -0.111 8.491 8.230 0.620 0.000 0.405 28 I N -0.099 120.549 120.570 0.131 0.000 2.493 28 I HA 0.917 5.327 4.170 0.131 -0.162 0.298 28 I C -0.363 175.868 176.117 0.190 0.000 0.998 28 I CA -1.416 59.950 61.300 0.111 0.000 1.137 28 I CB 2.455 40.445 38.000 -0.017 0.000 1.310 28 I HN 0.199 8.492 8.210 0.137 0.000 0.445 29 R N 1.865 122.522 120.500 0.263 0.000 2.740 29 R HA 0.406 4.935 4.340 0.314 0.000 0.273 29 R C -2.076 174.454 176.300 0.383 0.000 0.998 29 R CA -2.106 54.177 56.100 0.304 0.000 0.900 29 R CB 2.820 33.250 30.300 0.217 0.000 1.223 29 R HN 1.039 9.346 8.270 0.254 0.116 0.466 30 D N 0.239 120.805 120.400 0.276 0.000 2.304 30 D HA 0.428 4.867 4.640 -0.675 -0.205 0.247 30 D C 0.136 176.345 176.300 -0.151 0.000 1.089 30 D CA 0.038 53.921 54.000 -0.196 0.000 0.910 30 D CB 1.441 42.101 40.800 -0.234 0.000 1.199 30 D HN 0.080 8.617 8.370 0.280 0.000 0.426 31 S N 3.439 118.984 115.700 -0.258 0.000 2.464 31 S HA 0.225 4.661 4.470 -0.057 0.000 0.313 31 S C 0.810 175.333 174.600 -0.129 0.000 1.078 31 S CA -1.587 56.536 58.200 -0.128 0.000 1.096 31 S CB 0.089 63.228 63.200 -0.103 0.000 1.032 31 S HN 0.471 8.392 8.310 -0.465 0.109 0.498 32 E N 7.183 127.333 120.200 -0.085 0.000 2.208 32 E HA -0.369 3.928 4.350 -0.088 0.000 0.202 32 E C 0.703 177.263 176.600 -0.066 0.000 1.014 32 E CA 2.633 58.988 56.400 -0.074 0.000 0.819 32 E CB -0.500 29.171 29.700 -0.049 0.000 0.735 32 E HN 0.439 8.763 8.360 -0.059 0.000 0.469 33 S N -2.583 113.084 115.700 -0.055 0.000 2.383 33 S HA -0.124 4.325 4.470 -0.036 0.000 0.229 33 S C 0.083 174.651 174.600 -0.054 0.000 1.030 33 S CA 1.713 59.887 58.200 -0.043 0.000 1.002 33 S CB 0.518 63.700 63.200 -0.029 0.000 0.829 33 S HN 0.028 8.275 8.310 -0.049 0.034 0.467 34 S N -0.541 115.111 115.700 -0.080 0.000 2.607 34 S HA 0.423 4.856 4.470 -0.062 0.000 0.303 34 S C -1.244 173.282 174.600 -0.123 0.000 1.086 34 S CA -2.142 56.005 58.200 -0.087 0.000 0.995 34 S CB 1.384 64.534 63.200 -0.085 0.000 1.084 34 S HN -0.068 8.050 8.310 -0.096 0.133 0.507 35 P HA 0.177 4.535 4.420 -0.103 0.000 0.224 35 P C -0.665 176.548 177.300 -0.145 0.000 1.157 35 P CA 1.290 64.331 63.100 -0.100 0.000 0.799 35 P CB 0.549 32.220 31.700 -0.049 0.000 0.809 36 S N -0.244 115.371 115.700 -0.142 0.000 2.558 36 S HA 0.179 4.526 4.470 -0.206 0.000 0.238 36 S C -2.325 172.151 174.600 -0.207 0.000 1.183 36 S CA -0.794 57.317 58.200 -0.149 0.000 1.185 36 S CB 0.523 63.722 63.200 -0.002 0.000 1.003 36 S HN -0.322 7.923 8.310 -0.107 0.000 0.478 37 D N 1.752 121.911 120.400 -0.403 0.000 2.278 37 D HA 0.496 5.174 4.640 -0.127 -0.114 0.245 37 D C -1.541 174.418 176.300 -0.569 0.000 1.052 37 D CA -0.140 53.677 54.000 -0.306 0.000 0.834 37 D CB 2.908 43.601 40.800 -0.178 0.000 1.194 37 D HN -0.676 7.402 8.370 -0.486 0.000 0.481 38 F N 3.797 123.749 119.950 0.002 0.000 2.578 38 F HA 0.834 5.599 4.527 0.013 -0.231 0.311 38 F C -1.558 174.265 175.800 0.037 0.000 1.094 38 F CA -1.502 56.504 58.000 0.009 0.000 0.923 38 F CB 5.051 44.039 39.000 -0.021 0.000 1.230 38 F HN 1.063 9.416 8.300 0.089 0.000 0.450 39 S N 0.824 116.676 115.700 0.253 0.000 2.526 39 S HA 0.683 5.384 4.470 0.186 -0.119 0.293 39 S C -2.278 172.432 174.600 0.183 0.000 1.092 39 S CA -1.006 57.304 58.200 0.184 0.000 0.980 39 S CB 3.360 66.635 63.200 0.125 0.000 1.048 39 S HN 0.938 9.308 8.310 0.289 0.113 0.483 40 V N 4.235 124.261 119.914 0.188 0.000 2.851 40 V HA 0.960 5.404 4.120 0.199 -0.205 0.307 40 V C -2.838 173.483 176.094 0.378 0.000 1.129 40 V CA -1.889 60.530 62.300 0.198 0.000 0.932 40 V CB 3.893 35.702 31.823 -0.024 0.000 1.024 40 V HN 0.344 8.661 8.190 0.211 0.000 0.426 41 S N 7.253 123.219 115.700 0.444 0.000 2.500 41 S HA 0.667 5.425 4.470 0.213 -0.161 0.301 41 S C -2.011 172.636 174.600 0.079 0.000 1.092 41 S CA -1.093 57.276 58.200 0.283 0.000 1.030 41 S CB 2.148 65.402 63.200 0.091 0.000 1.031 41 S HN -0.018 8.521 8.310 0.382 0.000 0.483 42 L N 4.416 125.223 121.223 -0.694 0.000 2.319 42 L HA 0.985 5.046 4.340 -0.907 -0.265 0.267 42 L C -1.468 175.049 176.870 -0.588 0.000 1.011 42 L CA -2.333 51.789 54.840 -1.196 0.000 0.818 42 L CB 4.686 45.365 42.059 -2.300 0.000 1.316 42 L HN 0.834 8.612 8.230 -0.568 0.112 0.432 43 K N -0.224 119.907 120.400 -0.449 0.000 2.118 43 K HA 0.493 4.659 4.320 -0.256 0.000 0.254 43 K C -0.758 175.681 176.600 -0.268 0.000 0.961 43 K CA -2.259 53.857 56.287 -0.285 0.000 0.876 43 K CB 1.584 33.969 32.500 -0.191 0.000 1.077 43 K HN -0.415 7.548 8.250 -0.478 0.000 0.440 44 A N 0.695 123.398 122.820 -0.195 0.000 2.535 44 A HA 0.373 4.602 4.320 -0.152 0.000 0.296 44 A C -2.191 175.331 177.584 -0.104 0.000 1.248 44 A CA -0.861 51.087 52.037 -0.150 0.000 0.686 44 A CB 3.194 22.108 19.000 -0.143 0.000 1.315 44 A HN 0.205 8.249 8.150 -0.176 0.000 0.460 45 S N 1.356 117.012 115.700 -0.074 0.000 3.232 45 S HA -0.376 4.063 4.470 -0.052 0.000 0.298 45 S C 1.028 175.594 174.600 -0.056 0.000 1.159 45 S CA 1.172 59.339 58.200 -0.054 0.000 1.240 45 S CB -1.388 61.792 63.200 -0.034 0.000 1.584 45 S HN 0.143 8.413 8.310 -0.067 0.000 0.558 46 G N 3.225 111.988 108.800 -0.062 0.000 2.189 46 G HA2 -0.456 3.638 3.960 -0.055 0.000 0.267 46 G HA3 -0.456 3.475 3.960 -0.048 0.000 0.267 46 G C -1.376 173.480 174.900 -0.073 0.000 0.975 46 G CA 0.557 45.622 45.100 -0.058 0.000 0.644 46 G HN 0.351 8.581 8.290 -0.065 0.021 0.537 47 K N -1.311 119.033 120.400 -0.094 0.000 2.185 47 K HA 0.266 4.521 4.320 -0.108 0.000 0.240 47 K C -2.259 174.241 176.600 -0.167 0.000 0.983 47 K CA -2.027 54.188 56.287 -0.121 0.000 0.873 47 K CB 2.260 34.688 32.500 -0.119 0.000 1.118 47 K HN -0.418 7.562 8.250 -0.094 0.213 0.441 48 N N -0.965 117.605 118.700 -0.216 0.000 2.504 48 N HA 0.327 5.046 4.740 -0.277 -0.145 0.280 48 N C -0.961 174.267 175.510 -0.469 0.000 1.052 48 N CA -0.872 52.008 53.050 -0.284 0.000 0.887 48 N CB 2.059 40.426 38.487 -0.199 0.000 1.323 48 N HN 0.082 8.334 8.380 -0.213 0.000 0.509 49 K N 4.065 124.156 120.400 -0.515 0.000 2.268 49 K HA 0.273 4.129 4.320 -0.774 0.000 0.276 49 K C -0.931 175.115 176.600 -0.923 0.000 1.080 49 K CA -0.996 54.854 56.287 -0.728 0.000 0.910 49 K CB 0.257 32.456 32.500 -0.502 0.000 1.163 49 K HN 0.213 8.190 8.250 -0.454 0.000 0.465 50 H N 2.374 121.014 119.070 -0.716 0.000 2.472 50 H HA 0.583 5.040 4.556 -0.388 -0.135 0.338 50 H C -1.044 173.883 175.328 -0.668 0.000 1.133 50 H CA -2.214 53.515 56.048 -0.532 0.000 1.216 50 H CB 1.568 31.200 29.762 -0.217 0.000 1.497 50 H HN 0.093 7.507 8.280 -1.444 0.000 0.500 51 F N 0.020 120.155 119.950 0.310 0.000 2.601 51 F HA 0.321 4.972 4.527 0.207 0.000 0.309 51 F C -1.466 174.426 175.800 0.154 0.000 1.089 51 F CA -1.627 56.502 58.000 0.215 0.000 0.940 51 F CB 4.064 43.187 39.000 0.205 0.000 1.273 51 F HN 0.504 8.890 8.300 0.143 0.000 0.450 52 K N 1.793 122.385 120.400 0.320 0.000 2.159 52 K HA 0.235 4.663 4.320 0.181 0.000 0.266 52 K C -1.584 175.129 176.600 0.188 0.000 0.975 52 K CA -0.735 55.670 56.287 0.198 0.000 0.865 52 K CB 2.377 34.955 32.500 0.131 0.000 1.087 52 K HN 0.391 8.850 8.250 0.349 0.000 0.446 53 V N 5.979 126.001 119.914 0.180 0.000 2.326 53 V HA 0.496 4.913 4.120 0.166 -0.197 0.281 53 V C -1.963 174.233 176.094 0.171 0.000 1.015 53 V CA -1.104 61.307 62.300 0.185 0.000 0.823 53 V CB 0.859 32.809 31.823 0.211 0.000 1.009 53 V HN 1.014 9.225 8.190 0.180 0.088 0.436 54 Q N 7.072 126.954 119.800 0.136 0.000 2.377 54 Q HA 0.577 4.976 4.340 0.099 0.000 0.271 54 Q C -2.031 174.057 176.000 0.147 0.000 1.077 54 Q CA -2.379 53.491 55.803 0.111 0.000 0.820 54 Q CB 4.889 33.669 28.738 0.070 0.000 1.347 54 Q HN -0.207 8.139 8.270 0.127 0.000 0.444 55 L N 5.813 127.132 121.223 0.160 0.000 2.283 55 L HA 0.656 5.406 4.340 0.377 -0.185 0.287 55 L C -1.979 174.979 176.870 0.147 0.000 1.073 55 L CA -0.281 54.711 54.840 0.254 0.000 0.822 55 L CB -0.591 41.646 42.059 0.297 0.000 1.186 55 L HN -0.092 8.207 8.230 0.115 0.000 0.436 56 V N 7.049 127.030 119.914 0.112 0.000 2.513 56 V HA 0.181 4.329 4.120 0.047 0.000 0.299 56 V C -0.746 175.362 176.094 0.022 0.000 1.035 56 V CA -1.647 60.682 62.300 0.048 0.000 0.889 56 V CB 2.795 34.629 31.823 0.019 0.000 0.988 56 V HN 0.707 8.886 8.190 0.133 0.090 0.440 57 D N 7.681 128.089 120.400 0.014 0.000 2.779 57 D HA -0.426 4.217 4.640 0.004 0.000 0.223 57 D C -0.816 175.474 176.300 -0.016 0.000 1.227 57 D CA 1.055 55.054 54.000 -0.001 0.000 0.653 57 D CB -1.968 38.825 40.800 -0.011 0.000 0.973 57 D HN 0.537 8.918 8.370 0.019 0.000 0.402 58 N N -5.031 113.667 118.700 -0.005 0.000 2.747 58 N HA -0.522 4.214 4.740 -0.006 0.000 0.249 58 N C -1.568 173.851 175.510 -0.152 0.000 1.107 58 N CA 1.252 54.275 53.050 -0.044 0.000 0.707 58 N CB 0.174 38.635 38.487 -0.043 0.000 1.054 58 N HN 0.350 8.745 8.380 0.025 0.000 0.555 59 V N -3.746 116.097 119.914 -0.119 0.000 2.962 59 V HA 0.097 3.986 4.120 -0.385 0.000 0.313 59 V C -2.077 174.013 176.094 -0.007 0.000 1.099 59 V CA -1.536 60.649 62.300 -0.192 0.000 0.971 59 V CB 4.172 35.940 31.823 -0.092 0.000 1.028 59 V HN -0.241 7.790 8.190 -0.017 0.149 0.430 60 Y N 2.844 123.169 120.300 0.041 0.000 2.417 60 Y HA 0.263 4.851 4.550 0.063 0.000 0.336 60 Y C -0.389 175.530 175.900 0.033 0.000 0.961 60 Y CA -3.109 55.024 58.100 0.055 0.000 1.215 60 Y CB -0.526 37.975 38.460 0.069 0.000 1.120 60 Y HN -0.013 8.181 8.280 -0.143 0.000 0.499 61 C N 1.541 120.939 119.300 0.163 0.000 2.398 61 C HA 0.724 5.208 4.460 -0.120 -0.096 0.364 61 C C -1.309 173.749 174.990 0.114 0.000 1.219 61 C CA -2.815 56.219 59.018 0.026 0.000 2.312 61 C CB 3.075 30.802 27.740 -0.021 0.000 2.428 61 C HN 1.102 9.347 8.230 0.194 0.101 0.564 62 I N 1.087 121.724 120.570 0.113 0.000 2.497 62 I HA 0.293 4.704 4.170 0.169 -0.140 0.284 62 I C 0.726 176.914 176.117 0.117 0.000 1.060 62 I CA -1.877 59.536 61.300 0.189 0.000 1.071 62 I CB 0.255 38.430 38.000 0.293 0.000 1.216 62 I HN 0.171 8.359 8.210 -0.037 0.000 0.442 63 G N 10.489 119.360 108.800 0.118 0.000 4.026 63 G HA2 -0.388 3.708 3.960 0.227 0.000 0.309 63 G HA3 -0.388 3.532 3.960 -0.067 0.000 0.309 63 G C -0.641 174.290 174.900 0.050 0.000 1.411 63 G CA 1.186 46.339 45.100 0.089 0.000 1.037 63 G HN 1.080 9.345 8.290 0.164 0.123 0.687 64 Q N 0.363 120.157 119.800 -0.009 0.000 2.248 64 Q HA 0.181 4.513 4.340 -0.014 0.000 0.324 64 Q C -1.389 174.563 176.000 -0.081 0.000 0.867 64 Q CA -0.398 55.391 55.803 -0.023 0.000 1.101 64 Q CB 0.107 28.844 28.738 -0.002 0.000 1.328 64 Q HN -0.114 8.136 8.270 -0.033 0.000 0.408 65 R N -0.131 120.264 120.500 -0.175 0.000 2.733 65 R HA 0.323 4.491 4.340 -0.287 0.000 0.272 65 R C -2.095 173.778 176.300 -0.712 0.000 1.029 65 R CA -1.014 54.840 56.100 -0.410 0.000 0.888 65 R CB 3.050 33.103 30.300 -0.412 0.000 1.251 65 R HN -0.560 7.625 8.270 -0.142 0.000 0.464 66 R N -0.769 119.221 120.500 -0.850 0.000 2.494 66 R HA 0.286 4.318 4.340 -0.513 0.000 0.305 66 R C -1.587 174.200 176.300 -0.856 0.000 0.959 66 R CA -1.589 54.112 56.100 -0.665 0.000 0.864 66 R CB 0.596 30.724 30.300 -0.286 0.000 1.159 66 R HN 0.324 8.173 8.270 -0.703 0.000 0.446 67 F N 0.034 119.983 119.950 -0.001 0.000 2.629 67 F HA 0.301 4.815 4.527 -0.021 0.000 0.316 67 F C -0.923 174.839 175.800 -0.062 0.000 1.081 67 F CA -2.144 55.823 58.000 -0.055 0.000 0.954 67 F CB 3.798 42.723 39.000 -0.126 0.000 1.337 67 F HN 0.423 8.499 8.300 -0.183 0.114 0.474 68 H N -4.684 114.497 119.070 0.186 0.000 2.556 68 H HA -0.018 4.480 4.556 -0.096 0.000 0.273 68 H C -0.557 174.837 175.328 0.111 0.000 1.030 68 H CA -0.358 55.709 56.048 0.033 0.000 1.156 68 H CB -0.672 29.097 29.762 0.013 0.000 1.326 68 H HN 0.325 8.589 8.280 -0.026 0.000 0.609 69 T N -1.851 112.738 114.554 0.059 0.000 2.896 69 T HA 0.174 4.806 4.350 0.471 0.000 0.297 69 T C -2.076 172.806 174.700 0.303 0.000 1.108 69 T CA -1.955 60.282 62.100 0.229 0.000 1.004 69 T CB 2.532 71.363 68.868 -0.062 0.000 1.159 69 T HN -0.606 7.541 8.240 0.030 0.112 0.499 70 M N 1.477 121.126 119.600 0.081 0.000 3.150 70 M HA 0.137 4.639 4.480 0.036 0.000 0.198 70 M C -0.883 175.251 176.300 -0.277 0.000 1.867 70 M CA 2.381 57.590 55.300 -0.151 0.000 1.442 70 M CB 1.466 33.715 32.600 -0.585 0.000 1.090 70 M HN 0.302 8.609 8.290 0.029 0.000 0.600 71 D N -1.604 118.503 120.400 -0.488 0.000 2.340 71 D HA 0.102 4.463 4.640 -0.466 0.000 0.217 71 D C -0.454 175.656 176.300 -0.316 0.000 1.081 71 D CA 1.054 54.727 54.000 -0.544 0.000 0.842 71 D CB 0.170 40.387 40.800 -0.972 0.000 0.934 71 D HN -0.148 7.899 8.370 -0.538 0.000 0.511 72 E N -1.709 118.361 120.200 -0.217 0.000 2.415 72 E HA -0.009 4.249 4.350 -0.153 0.000 0.197 72 E C 0.956 177.481 176.600 -0.126 0.000 1.007 72 E CA 1.223 57.536 56.400 -0.145 0.000 0.890 72 E CB -0.097 29.549 29.700 -0.091 0.000 0.891 72 E HN 0.060 8.218 8.360 -0.201 0.081 0.496 73 L N -2.805 118.339 121.223 -0.132 0.000 2.456 73 L HA -0.114 4.153 4.340 -0.123 0.000 0.224 73 L C 0.542 177.346 176.870 -0.111 0.000 1.148 73 L CA 2.291 57.055 54.840 -0.128 0.000 0.825 73 L CB -1.577 40.392 42.059 -0.149 0.000 0.937 73 L HN -0.545 7.600 8.230 -0.141 0.000 0.450 74 V N -5.867 113.976 119.914 -0.119 0.000 3.306 74 V HA -0.193 3.979 4.120 -0.033 -0.072 0.264 74 V C 1.116 177.165 176.094 -0.076 0.000 1.149 74 V CA 2.099 64.353 62.300 -0.077 0.000 1.143 74 V CB -0.807 30.962 31.823 -0.090 0.000 0.767 74 V HN -0.386 7.660 8.190 -0.142 0.059 0.476 75 E N -1.701 118.433 120.200 -0.111 0.000 2.190 75 E HA -0.155 4.158 4.350 -0.061 0.000 0.191 75 E C 0.797 177.281 176.600 -0.193 0.000 0.978 75 E CA 1.877 58.229 56.400 -0.080 0.000 0.839 75 E CB 0.294 29.985 29.700 -0.014 0.000 0.787 75 E HN -0.431 7.674 8.360 -0.111 0.189 0.473 76 H N -4.517 114.232 119.070 -0.535 0.000 3.182 76 H HA 0.216 4.091 4.556 -1.136 0.000 0.254 76 H C -0.714 174.112 175.328 -0.836 0.000 1.197 76 H CA -0.767 54.808 56.048 -0.790 0.000 1.061 76 H CB 2.752 32.309 29.762 -0.341 0.000 1.722 76 H HN -0.682 7.489 8.280 -0.181 0.000 0.662 77 Y N -3.255 117.070 120.300 0.042 0.000 2.950 77 Y HA -0.476 4.201 4.550 -0.047 -0.155 0.214 77 Y C -0.313 175.562 175.900 -0.042 0.000 1.153 77 Y CA -0.438 57.658 58.100 -0.006 0.000 0.966 77 Y CB -3.377 35.112 38.460 0.048 0.000 1.195 77 Y HN 0.070 8.049 8.280 -0.401 0.061 0.507 78 K N -0.772 119.627 120.400 -0.002 0.000 2.412 78 K HA -0.215 4.123 4.320 0.031 0.000 0.245 78 K C 1.176 177.668 176.600 -0.180 0.000 1.054 78 K CA 0.639 56.896 56.287 -0.051 0.000 1.116 78 K CB 0.496 32.940 32.500 -0.094 0.000 1.437 78 K HN -0.540 7.676 8.250 -0.058 -0.000 0.542 79 K N 0.375 120.541 120.400 -0.390 0.000 2.686 79 K HA -0.151 3.906 4.320 -0.438 0.000 0.244 79 K C -1.132 174.702 176.600 -1.277 0.000 1.262 79 K CA -0.043 55.792 56.287 -0.754 0.000 1.199 79 K CB -2.428 29.578 32.500 -0.824 0.000 1.428 79 K HN 0.174 8.212 8.250 -0.353 0.000 0.247 80 A N 1.418 123.901 122.820 -0.561 0.000 2.294 80 A HA 0.274 4.331 4.320 -0.440 0.000 0.330 80 A C -2.080 175.401 177.584 -0.172 0.000 1.133 80 A CA -2.741 49.089 52.037 -0.344 0.000 0.836 80 A CB 0.685 19.609 19.000 -0.126 0.000 1.190 80 A HN 0.332 8.212 8.150 -0.317 0.080 0.492 81 P HA -0.110 4.198 4.420 -0.186 0.000 0.247 81 P C -1.060 176.251 177.300 0.018 0.000 1.215 81 P CA 0.102 63.077 63.100 -0.208 0.000 0.752 81 P CB -0.321 30.935 31.700 -0.740 0.000 0.927 82 I N -2.510 118.126 120.570 0.110 0.000 2.710 82 I HA -0.101 4.453 4.170 0.303 -0.202 0.286 82 I C -0.334 175.907 176.117 0.206 0.000 1.181 82 I CA -0.866 60.552 61.300 0.195 0.000 1.430 82 I CB -0.873 37.209 38.000 0.137 0.000 1.367 82 I HN -0.456 7.593 8.210 0.042 0.186 0.577 83 F N 6.772 126.746 119.950 0.040 0.000 2.581 83 F HA 0.224 4.755 4.527 0.006 0.000 0.311 83 F C -1.459 174.336 175.800 -0.007 0.000 1.113 83 F CA -1.367 56.641 58.000 0.013 0.000 0.935 83 F CB 4.324 43.338 39.000 0.025 0.000 1.232 83 F HN -0.538 7.985 8.300 0.259 -0.068 0.445 84 T N 8.025 122.031 114.554 -0.913 0.000 2.909 84 T HA 0.276 4.669 4.350 -0.340 -0.247 0.286 84 T C -0.927 173.265 174.700 -0.846 0.000 1.002 84 T CA -0.999 60.703 62.100 -0.662 0.000 1.074 84 T CB 0.995 69.608 68.868 -0.426 0.000 0.984 84 T HN 0.111 7.734 8.240 -1.029 0.000 0.495 85 S N 2.686 118.204 115.700 -0.303 0.000 2.532 85 S HA 0.195 4.623 4.470 -0.070 0.000 0.301 85 S C 0.738 175.276 174.600 -0.103 0.000 1.083 85 S CA -2.125 56.013 58.200 -0.104 0.000 1.025 85 S CB 2.153 65.376 63.200 0.038 0.000 1.056 85 S HN 0.050 8.200 8.310 -0.204 0.038 0.494 86 E N 7.396 127.555 120.200 -0.068 0.000 2.119 86 E HA -0.325 3.931 4.350 -0.157 0.000 0.221 86 E C 0.332 176.814 176.600 -0.198 0.000 1.062 86 E CA 2.583 58.910 56.400 -0.121 0.000 0.894 86 E CB -0.277 29.388 29.700 -0.059 0.000 0.785 86 E HN 0.696 9.046 8.360 -0.016 0.000 0.472 87 H N -3.106 115.949 119.070 -0.025 0.000 2.575 87 H HA 0.200 4.740 4.556 -0.027 0.000 0.256 87 H C -0.619 174.696 175.328 -0.022 0.000 1.162 87 H CA -0.514 55.520 56.048 -0.023 0.000 0.969 87 H CB 0.278 30.031 29.762 -0.015 0.000 1.796 87 H HN -0.161 8.163 8.280 0.072 0.000 0.607 88 G N -1.318 107.522 108.800 0.067 0.000 2.939 88 G HA2 0.095 4.080 3.960 0.042 0.000 0.216 88 G HA3 0.095 4.067 3.960 0.021 0.000 0.216 88 G C -0.808 174.095 174.900 0.005 0.000 1.125 88 G CA -0.175 44.945 45.100 0.032 0.000 0.766 88 G HN -0.407 7.674 8.290 0.021 0.222 0.541 89 E N -2.304 117.885 120.200 -0.018 0.000 8.995 89 E HA -0.415 3.902 4.350 -0.055 0.000 0.298 89 E C -0.965 175.592 176.600 -0.071 0.000 1.447 89 E CA 0.741 57.125 56.400 -0.027 0.000 2.523 89 E CB 0.250 29.983 29.700 0.055 0.000 1.154 89 E HN -0.610 7.732 8.360 -0.031 0.000 0.427 90 K N -0.791 119.584 120.400 -0.042 0.000 2.350 90 K HA -0.112 4.278 4.320 -0.133 -0.150 0.279 90 K C -0.152 176.398 176.600 -0.082 0.000 1.027 90 K CA 0.200 56.450 56.287 -0.062 0.000 0.969 90 K CB 0.273 32.743 32.500 -0.049 0.000 0.954 90 K HN 0.095 8.343 8.250 -0.003 0.000 0.474 91 L N 5.158 126.347 121.223 -0.057 0.000 2.462 91 L HA -0.031 4.068 4.340 -0.401 0.000 0.283 91 L C -1.146 175.729 176.870 0.008 0.000 1.166 91 L CA -0.383 54.379 54.840 -0.130 0.000 0.964 91 L CB -1.621 40.479 42.059 0.068 0.000 1.294 91 L HN 0.616 8.791 8.230 0.028 0.071 0.449 92 Y N -0.019 120.321 120.300 0.066 0.000 2.304 92 Y HA 0.151 4.680 4.550 -0.036 0.000 0.328 92 Y C -0.852 175.296 175.900 0.413 0.000 1.123 92 Y CA -2.710 55.404 58.100 0.023 0.000 1.218 92 Y CB 0.631 38.876 38.460 -0.358 0.000 1.207 92 Y HN -0.185 7.444 8.280 -1.066 0.011 0.495 93 L N 4.223 125.802 121.223 0.593 0.000 2.401 93 L HA 0.031 4.604 4.340 0.390 0.000 0.283 93 L C -0.824 176.297 176.870 0.417 0.000 1.151 93 L CA -0.178 54.868 54.840 0.344 0.000 0.942 93 L CB -0.872 41.148 42.059 -0.065 0.000 1.283 93 L HN 0.402 8.951 8.230 0.531 0.000 0.442 94 V N 3.025 123.217 119.914 0.463 0.000 4.628 94 V HA 0.254 4.554 4.120 0.299 0.000 0.179 94 V C -0.698 175.523 176.094 0.212 0.000 1.095 94 V CA -1.909 60.588 62.300 0.328 0.000 1.467 94 V CB 1.508 33.526 31.823 0.326 0.000 2.058 94 V HN -0.493 8.047 8.190 0.582 0.000 0.397 95 R N -3.523 117.060 120.500 0.139 0.000 2.781 95 R HA 0.292 4.791 4.340 0.174 -0.055 0.268 95 R C -1.761 174.514 176.300 -0.041 0.000 1.047 95 R CA -1.574 54.570 56.100 0.073 0.000 0.925 95 R CB 3.605 33.913 30.300 0.014 0.000 1.246 95 R HN -0.154 8.188 8.270 0.121 0.000 0.456 96 A N 0.279 123.066 122.820 -0.056 0.000 2.409 96 A HA 0.059 4.368 4.320 -0.018 0.000 0.267 96 A C -0.642 176.729 177.584 -0.354 0.000 1.127 96 A CA 0.158 52.142 52.037 -0.089 0.000 0.795 96 A CB 0.088 19.130 19.000 0.070 0.000 1.061 96 A HN 0.119 8.314 8.150 0.074 0.000 0.502 97 L N -0.925 120.169 121.223 -0.214 0.000 3.533 97 L HA -0.418 3.926 4.340 -0.134 -0.085 0.330 97 L C -1.441 175.194 176.870 -0.393 0.000 1.150 97 L CA 0.642 55.348 54.840 -0.223 0.000 1.275 97 L CB -0.682 41.301 42.059 -0.126 0.000 1.288 97 L HN -0.110 8.375 8.230 -0.112 -0.323 0.535 98 Q N 0.000 119.652 119.800 -0.247 0.000 2.315 98 Q HA 0.000 4.195 4.340 -0.241 0.000 0.214 98 Q CA 0.000 55.669 55.803 -0.224 0.000 1.022 98 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 98 Q HN 0.000 8.188 8.270 -0.136 0.000 0.481