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 1z9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRMAAPRAEA LFDFTGNSKL ELNFKAGDVI FLLSRINKDW LEGTVRGATG DATA SEQUENCE IFPLSFVKIL KDFPEE 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 D HA 0.000 4.641 4.640 0.002 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 2 R N -0.730 119.778 120.500 0.015 0.000 3.627 2 R HA -0.196 4.180 4.340 0.059 0.000 0.281 2 R C -0.533 175.771 176.300 0.007 0.000 1.140 2 R CA 1.446 57.568 56.100 0.037 0.000 0.761 2 R CB -1.716 28.621 30.300 0.062 0.000 1.181 2 R HN 0.254 8.530 8.270 0.010 0.000 0.472 3 M N -3.594 115.990 119.600 -0.027 0.000 1.905 3 M HA 0.013 4.481 4.480 -0.020 0.000 0.222 3 M C -0.717 175.547 176.300 -0.059 0.000 1.280 3 M CA 0.684 55.966 55.300 -0.031 0.000 0.985 3 M CB 1.172 33.760 32.600 -0.019 0.000 1.689 3 M HN -0.402 7.832 8.290 -0.043 0.030 0.600 4 A N -1.114 121.659 122.820 -0.078 0.000 2.568 4 A HA 0.326 4.584 4.320 -0.103 0.000 0.287 4 A C -1.317 176.178 177.584 -0.149 0.000 0.967 4 A CA -0.376 51.602 52.037 -0.099 0.000 1.004 4 A CB -0.023 18.936 19.000 -0.067 0.000 1.233 4 A HN -0.327 7.780 8.150 -0.070 0.000 0.513 5 A N 0.155 122.854 122.820 -0.202 0.000 2.475 5 A HA -0.060 4.133 4.320 -0.213 0.000 0.239 5 A C -1.657 175.695 177.584 -0.387 0.000 1.087 5 A CA -1.069 50.794 52.037 -0.291 0.000 0.779 5 A CB -0.472 18.301 19.000 -0.378 0.000 1.036 5 A HN -0.326 7.715 8.150 -0.182 0.000 0.506 6 P HA 0.010 4.319 4.420 -0.386 -0.121 0.271 6 P C -2.097 174.904 177.300 -0.498 0.000 1.218 6 P CA 0.028 62.824 63.100 -0.508 0.000 0.780 6 P CB 0.841 32.014 31.700 -0.878 0.000 0.901 7 R N -4.034 116.264 120.500 -0.338 0.000 2.764 7 R HA 0.400 4.796 4.340 -0.174 -0.160 0.250 7 R C -2.113 174.110 176.300 -0.128 0.000 1.122 7 R CA -0.260 55.704 56.100 -0.226 0.000 1.022 7 R CB 2.822 32.959 30.300 -0.270 0.000 1.266 7 R HN -0.409 7.690 8.270 -0.285 0.000 0.454 8 A N 2.302 125.075 122.820 -0.078 0.000 2.330 8 A HA 0.615 5.131 4.320 -0.072 -0.238 0.313 8 A C -1.854 175.640 177.584 -0.150 0.000 1.124 8 A CA -1.991 50.000 52.037 -0.077 0.000 0.774 8 A CB 3.321 22.322 19.000 0.003 0.000 1.198 8 A HN 0.298 8.416 8.150 -0.054 0.000 0.465 9 E N 3.576 123.694 120.200 -0.137 0.000 2.257 9 E HA 0.100 4.345 4.350 -0.176 0.000 0.278 9 E C -0.855 175.605 176.600 -0.233 0.000 1.049 9 E CA -1.689 54.611 56.400 -0.167 0.000 0.876 9 E CB 1.736 31.367 29.700 -0.115 0.000 1.035 9 E HN -0.011 8.288 8.360 -0.102 0.000 0.419 10 A N 8.257 130.863 122.820 -0.357 0.000 2.526 10 A HA -0.090 3.909 4.320 -0.536 0.000 0.267 10 A C 0.119 177.606 177.584 -0.161 0.000 1.095 10 A CA 0.634 52.419 52.037 -0.419 0.000 0.775 10 A CB -0.214 18.435 19.000 -0.586 0.000 1.036 10 A HN 0.859 8.885 8.150 -0.356 -0.090 0.510 11 L N 3.918 125.069 121.223 -0.120 0.000 2.291 11 L HA -0.123 3.995 4.340 -0.370 0.000 0.214 11 L C 0.326 176.777 176.870 -0.699 0.000 1.120 11 L CA 1.770 56.382 54.840 -0.380 0.000 0.799 11 L CB 0.243 42.085 42.059 -0.361 0.000 0.925 11 L HN 0.108 8.315 8.230 -0.038 0.000 0.446 12 F N -3.645 116.441 119.950 0.226 0.000 2.894 12 F HA 0.166 4.803 4.527 0.184 0.000 0.332 12 F C -1.586 174.464 175.800 0.416 0.000 1.192 12 F CA -1.961 56.205 58.000 0.277 0.000 0.980 12 F CB 3.379 42.546 39.000 0.279 0.000 1.448 12 F HN -0.762 7.745 8.300 0.401 0.034 0.514 13 D N 0.316 121.037 120.400 0.536 0.000 2.359 13 D HA 0.043 4.959 4.640 0.382 -0.046 0.230 13 D C -1.857 174.569 176.300 0.209 0.000 1.118 13 D CA -0.152 54.050 54.000 0.335 0.000 0.844 13 D CB 0.028 40.949 40.800 0.202 0.000 1.059 13 D HN 0.022 8.721 8.370 0.549 0.000 0.493 14 F N 5.437 125.158 119.950 -0.382 0.000 2.432 14 F HA 0.229 4.531 4.527 -0.375 0.000 0.329 14 F C -1.848 173.655 175.800 -0.495 0.000 1.076 14 F CA -1.390 56.212 58.000 -0.664 0.000 1.018 14 F CB 3.539 41.647 39.000 -1.487 0.000 1.201 14 F HN -0.368 7.671 8.300 -0.284 0.091 0.489 15 T N 5.377 119.197 114.554 -1.223 0.000 3.160 15 T HA 0.135 4.070 4.350 -0.692 0.000 0.344 15 T C -0.917 173.147 174.700 -1.060 0.000 0.981 15 T CA -0.966 60.607 62.100 -0.878 0.000 1.170 15 T CB 2.223 70.829 68.868 -0.435 0.000 1.016 15 T HN -0.115 7.166 8.240 -1.599 0.000 0.492 16 G N 4.403 112.561 108.800 -1.070 0.000 2.744 16 G HA2 -0.189 3.438 3.960 -0.731 0.000 0.257 16 G HA3 -0.189 3.593 3.960 -0.392 -0.057 0.257 16 G C -1.127 173.559 174.900 -0.356 0.000 1.244 16 G CA 0.101 44.816 45.100 -0.642 0.000 0.916 16 G HN -0.201 7.508 8.290 -0.969 0.000 0.564 17 N N -0.910 117.658 118.700 -0.221 0.000 2.319 17 N HA 0.003 4.644 4.740 -0.166 0.000 0.189 17 N C 0.946 176.388 175.510 -0.114 0.000 1.042 17 N CA 0.991 53.948 53.050 -0.155 0.000 0.879 17 N CB 0.943 39.358 38.487 -0.121 0.000 1.052 17 N HN -0.112 8.398 8.380 -0.188 -0.242 0.446 18 S N -2.261 113.386 115.700 -0.089 0.000 2.776 18 S HA 0.303 4.736 4.470 -0.061 0.000 0.306 18 S C 0.712 175.285 174.600 -0.045 0.000 1.114 18 S CA -1.521 56.642 58.200 -0.061 0.000 0.973 18 S CB 1.180 64.351 63.200 -0.048 0.000 1.250 18 S HN -0.404 7.852 8.310 -0.090 0.000 0.549 19 K N 0.840 121.225 120.400 -0.026 0.000 2.063 19 K HA -0.279 4.038 4.320 -0.005 0.000 0.208 19 K C 1.287 177.892 176.600 0.008 0.000 1.048 19 K CA 2.822 59.105 56.287 -0.006 0.000 0.928 19 K CB -0.598 31.901 32.500 -0.001 0.000 0.713 19 K HN 0.407 8.641 8.250 -0.027 0.000 0.442 20 L N -3.655 117.567 121.223 -0.002 0.000 2.187 20 L HA -0.249 4.101 4.340 0.017 0.000 0.213 20 L C 0.122 177.004 176.870 0.019 0.000 1.100 20 L CA 2.262 57.105 54.840 0.004 0.000 0.765 20 L CB -0.351 41.697 42.059 -0.017 0.000 0.904 20 L HN -0.118 8.094 8.230 -0.014 0.009 0.437 21 E N -3.116 117.088 120.200 0.008 0.000 2.156 21 E HA 0.123 4.700 4.350 0.094 -0.170 0.279 21 E C -1.272 175.373 176.600 0.075 0.000 0.965 21 E CA -1.241 55.185 56.400 0.044 0.000 0.789 21 E CB 1.166 30.845 29.700 -0.035 0.000 1.098 21 E HN -0.541 7.640 8.360 -0.017 0.169 0.397 22 L N 3.674 125.041 121.223 0.239 0.000 2.439 22 L HA 0.093 4.645 4.340 0.160 -0.116 0.261 22 L C -1.556 175.380 176.870 0.109 0.000 1.153 22 L CA -0.689 54.309 54.840 0.263 0.000 0.808 22 L CB 2.034 44.404 42.059 0.517 0.000 1.126 22 L HN 0.554 8.929 8.230 0.346 0.062 0.460 23 N N 1.521 120.224 118.700 0.005 0.000 2.577 23 N HA 0.179 4.702 4.740 -0.482 -0.073 0.275 23 N C -1.440 174.031 175.510 -0.065 0.000 1.091 23 N CA -1.039 51.879 53.050 -0.221 0.000 0.843 23 N CB 1.934 40.269 38.487 -0.253 0.000 1.295 23 N HN 0.060 8.488 8.380 0.080 0.000 0.530 24 F N -1.085 118.916 119.950 0.086 0.000 2.629 24 F HA 0.419 5.046 4.527 0.020 -0.088 0.386 24 F C -1.265 174.575 175.800 0.065 0.000 1.135 24 F CA -2.355 55.671 58.000 0.044 0.000 1.116 24 F CB 2.005 40.994 39.000 -0.018 0.000 1.426 24 F HN -0.106 7.690 8.300 -0.840 0.000 0.501 25 K N -3.854 116.829 120.400 0.472 0.000 2.444 25 K HA 0.213 4.703 4.320 0.285 0.000 0.252 25 K C -1.373 175.416 176.600 0.315 0.000 0.993 25 K CA -2.110 54.367 56.287 0.315 0.000 0.847 25 K CB 3.601 36.194 32.500 0.155 0.000 1.340 25 K HN -0.042 8.633 8.250 0.443 -0.159 0.446 26 A N 0.826 123.784 122.820 0.230 0.000 2.526 26 A HA -0.343 4.260 4.320 0.135 -0.202 0.287 26 A C 0.568 178.174 177.584 0.037 0.000 1.232 26 A CA 1.560 53.671 52.037 0.123 0.000 0.900 26 A CB -1.724 17.326 19.000 0.084 0.000 1.077 26 A HN 0.241 8.890 8.150 0.217 -0.369 0.535 27 G N 4.192 112.985 108.800 -0.011 0.000 2.141 27 G HA2 -0.301 3.618 3.960 -0.069 0.000 0.164 27 G HA3 -0.301 3.645 3.960 -0.024 0.000 0.164 27 G C -0.324 174.560 174.900 -0.027 0.000 1.009 27 G CA -0.009 45.069 45.100 -0.037 0.000 0.677 27 G HN -0.066 8.207 8.290 -0.029 0.000 0.508 28 D N 1.188 121.570 120.400 -0.031 0.000 2.162 28 D HA 0.002 4.647 4.640 0.009 0.000 0.205 28 D C 0.040 176.302 176.300 -0.063 0.000 0.964 28 D CA 1.403 55.393 54.000 -0.017 0.000 0.847 28 D CB 0.900 41.730 40.800 0.049 0.000 0.988 28 D HN -0.183 8.163 8.370 -0.040 0.000 0.480 29 V N -3.258 116.564 119.914 -0.153 0.000 3.480 29 V HA -0.426 3.818 4.120 -0.189 -0.238 0.494 29 V C -1.033 175.025 176.094 -0.061 0.000 0.682 29 V CA 0.727 62.953 62.300 -0.123 0.000 2.039 29 V CB -1.338 30.460 31.823 -0.041 0.000 2.474 29 V HN 0.042 8.088 8.190 -0.240 0.000 0.505 30 I N 0.869 121.387 120.570 -0.087 0.000 2.947 30 I HA 0.157 4.383 4.170 0.093 0.000 0.314 30 I C -0.013 176.236 176.117 0.220 0.000 1.028 30 I CA -1.795 59.539 61.300 0.057 0.000 1.077 30 I CB 1.599 39.599 38.000 -0.000 0.000 1.274 30 I HN -0.053 8.049 8.210 -0.180 0.000 0.485 31 F N 1.647 121.604 119.950 0.011 0.000 2.754 31 F HA 0.011 4.599 4.527 -0.054 -0.093 0.297 31 F C -0.548 175.234 175.800 -0.029 0.000 1.122 31 F CA -0.807 57.184 58.000 -0.016 0.000 1.400 31 F CB 1.853 40.855 39.000 0.004 0.000 1.117 31 F HN -0.396 8.125 8.300 0.368 0.000 0.587 32 L N -5.638 115.729 121.223 0.240 0.000 2.728 32 L HA -0.270 4.531 4.340 0.436 -0.200 0.527 32 L C -0.738 176.343 176.870 0.353 0.000 1.002 32 L CA -0.043 54.952 54.840 0.258 0.000 1.273 32 L CB -1.955 40.023 42.059 -0.134 0.000 1.435 32 L HN -0.550 7.825 8.230 0.318 0.045 0.711 33 L N 3.303 124.801 121.223 0.459 0.000 2.253 33 L HA 0.060 4.617 4.340 0.362 0.000 0.205 33 L C 0.358 177.476 176.870 0.413 0.000 1.078 33 L CA 1.667 56.739 54.840 0.387 0.000 0.805 33 L CB 1.192 43.395 42.059 0.239 0.000 0.963 33 L HN 0.529 8.945 8.230 0.425 0.069 0.459 34 S N -5.367 110.491 115.700 0.263 0.000 2.663 34 S HA 0.091 3.842 4.470 -1.198 0.000 0.264 34 S C -2.485 171.870 174.600 -0.409 0.000 1.112 34 S CA -0.168 57.794 58.200 -0.397 0.000 0.823 34 S CB 1.822 64.902 63.200 -0.200 0.000 1.111 34 S HN -0.750 7.780 8.310 0.367 0.000 0.476 35 R N 0.845 121.028 120.500 -0.527 0.000 2.604 35 R HA 0.172 4.402 4.340 -0.184 0.000 0.287 35 R C -0.792 175.416 176.300 -0.153 0.000 0.970 35 R CA -0.913 55.018 56.100 -0.282 0.000 0.946 35 R CB 1.304 31.431 30.300 -0.289 0.000 1.127 35 R HN 0.258 8.156 8.270 -0.620 0.000 0.473 36 I N 5.093 125.621 120.570 -0.070 0.000 2.499 36 I HA -0.066 4.098 4.170 -0.009 0.000 0.243 36 I C 0.699 176.805 176.117 -0.019 0.000 1.085 36 I CA -0.013 61.289 61.300 0.003 0.000 1.422 36 I CB 0.347 38.428 38.000 0.135 0.000 1.165 36 I HN 0.260 8.433 8.210 -0.060 0.000 0.440 37 N N -2.461 116.204 118.700 -0.060 0.000 2.994 37 N HA 0.100 4.783 4.740 -0.095 0.000 0.287 37 N C -0.257 175.164 175.510 -0.149 0.000 0.846 37 N CA 1.028 54.003 53.050 -0.124 0.000 1.256 37 N CB 2.222 40.585 38.487 -0.207 0.000 1.330 37 N HN -0.502 7.847 8.380 -0.051 0.000 1.205 38 K N -4.123 116.154 120.400 -0.206 0.000 2.644 38 K HA 0.184 4.443 4.320 -0.101 0.000 0.156 38 K C -1.253 175.244 176.600 -0.172 0.000 1.957 38 K CA 0.688 56.878 56.287 -0.162 0.000 1.331 38 K CB 0.516 32.920 32.500 -0.160 0.000 2.145 38 K HN -0.156 7.920 8.250 -0.289 0.000 0.574 39 D N -1.060 119.129 120.400 -0.352 0.000 2.366 39 D HA 0.140 4.716 4.640 -0.107 0.000 0.205 39 D C -1.404 174.835 176.300 -0.101 0.000 1.022 39 D CA 0.422 54.239 54.000 -0.305 0.000 0.868 39 D CB 0.523 41.018 40.800 -0.509 0.000 0.953 39 D HN 0.032 8.078 8.370 -0.539 0.000 0.514 40 W N -2.485 118.788 121.300 -0.045 0.000 2.736 40 W HA 0.487 5.222 4.660 -0.114 -0.143 0.335 40 W C -1.140 175.268 176.519 -0.185 0.000 1.059 40 W CA -2.482 54.799 57.345 -0.107 0.000 1.226 40 W CB 1.898 31.308 29.460 -0.083 0.000 1.416 40 W HN -0.577 7.402 8.180 -0.270 0.039 0.505 41 L N -1.702 119.424 121.223 -0.162 0.000 2.301 41 L HA 0.370 4.621 4.340 -0.149 0.000 0.249 41 L C -2.243 174.297 176.870 -0.550 0.000 1.069 41 L CA -1.569 53.072 54.840 -0.332 0.000 0.865 41 L CB 3.264 45.132 42.059 -0.318 0.000 1.467 41 L HN 0.945 8.896 8.230 -0.278 0.112 0.419 42 E N -1.124 118.895 120.200 -0.301 0.000 2.288 42 E HA 0.746 5.168 4.350 -0.135 -0.153 0.268 42 E C -0.751 175.966 176.600 0.196 0.000 0.885 42 E CA -2.150 54.199 56.400 -0.086 0.000 0.767 42 E CB 4.180 33.896 29.700 0.027 0.000 1.220 42 E HN 0.537 8.816 8.360 -0.136 0.000 0.427 43 G N 1.200 110.249 108.800 0.415 0.000 2.489 43 G HA2 0.014 4.298 3.960 0.389 0.000 0.291 43 G HA3 0.014 4.395 3.960 0.702 0.000 0.291 43 G C -2.964 172.170 174.900 0.390 0.000 1.487 43 G CA 0.654 46.057 45.100 0.504 0.000 0.795 43 G HN 0.061 8.575 8.290 0.374 0.000 0.513 44 T N 1.718 116.438 114.554 0.276 0.000 2.791 44 T HA 0.753 5.415 4.350 0.193 -0.196 0.288 44 T C -1.438 173.338 174.700 0.127 0.000 0.999 44 T CA -1.470 60.739 62.100 0.181 0.000 0.952 44 T CB 1.269 70.208 68.868 0.118 0.000 0.938 44 T HN -0.064 8.345 8.240 0.281 0.000 0.444 45 V N 7.792 127.777 119.914 0.118 0.000 2.888 45 V HA 0.418 4.558 4.120 0.032 0.000 0.309 45 V C -0.775 175.357 176.094 0.064 0.000 1.114 45 V CA -2.774 59.571 62.300 0.074 0.000 0.940 45 V CB 3.293 35.165 31.823 0.082 0.000 1.021 45 V HN 0.892 9.169 8.190 0.145 0.000 0.426 46 R N 7.372 127.891 120.500 0.030 0.000 3.525 46 R HA -0.330 4.016 4.340 0.009 0.000 0.276 46 R C 0.029 176.340 176.300 0.019 0.000 1.116 46 R CA 0.725 56.840 56.100 0.024 0.000 0.745 46 R CB -1.893 28.433 30.300 0.043 0.000 1.185 46 R HN 0.864 9.140 8.270 0.009 0.000 0.454 47 G N -5.573 103.232 108.800 0.009 0.000 2.168 47 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 47 G HA3 -0.361 3.601 3.960 0.003 0.000 0.257 47 G C -1.424 173.491 174.900 0.025 0.000 0.997 47 G CA -0.062 45.043 45.100 0.008 0.000 0.708 47 G HN 0.411 8.687 8.290 -0.002 0.013 0.520 48 A N -0.126 122.721 122.820 0.045 0.000 2.355 48 A HA 0.485 4.832 4.320 0.045 0.000 0.317 48 A C -2.159 175.484 177.584 0.098 0.000 1.094 48 A CA -0.936 51.137 52.037 0.060 0.000 0.764 48 A CB 2.371 21.405 19.000 0.056 0.000 1.230 48 A HN -0.348 7.645 8.150 0.051 0.187 0.448 49 T N 1.272 115.884 114.554 0.097 0.000 2.940 49 T HA 0.731 5.343 4.350 0.171 -0.159 0.288 49 T C -0.037 174.749 174.700 0.144 0.000 1.045 49 T CA -2.071 60.108 62.100 0.132 0.000 1.018 49 T CB 2.808 71.737 68.868 0.102 0.000 1.151 49 T HN 0.117 8.399 8.240 0.071 0.000 0.529 50 G N -0.594 108.314 108.800 0.180 0.000 2.340 50 G HA2 -0.009 4.112 3.960 0.110 0.000 0.282 50 G HA3 -0.009 4.078 3.960 0.161 -0.030 0.282 50 G C -3.111 171.920 174.900 0.218 0.000 1.312 50 G CA -0.026 45.174 45.100 0.166 0.000 0.942 50 G HN -0.486 7.923 8.290 0.198 0.000 0.495 51 I N -3.849 116.823 120.570 0.171 0.000 2.707 51 I HA 1.110 5.422 4.170 -0.014 -0.150 0.309 51 I C -1.534 174.735 176.117 0.253 0.000 1.001 51 I CA -2.458 58.895 61.300 0.088 0.000 1.129 51 I CB 3.051 41.046 38.000 -0.009 0.000 1.308 51 I HN 0.263 8.460 8.210 0.135 0.094 0.466 52 F N -2.974 117.063 119.950 0.145 0.000 2.654 52 F HA 0.635 5.036 4.527 -0.210 0.000 0.308 52 F C -3.142 172.633 175.800 -0.043 0.000 1.108 52 F CA -2.842 55.131 58.000 -0.045 0.000 0.957 52 F CB 1.237 40.340 39.000 0.172 0.000 1.309 52 F HN 1.026 8.916 8.300 -0.502 0.109 0.446 53 P HA 0.254 5.137 4.420 0.433 -0.202 0.271 53 P C 0.243 177.804 177.300 0.436 0.000 1.226 53 P CA -0.468 62.772 63.100 0.233 0.000 0.765 53 P CB 0.367 32.101 31.700 0.056 0.000 0.835 54 L N 4.334 125.764 121.223 0.345 0.000 2.353 54 L HA -0.234 4.359 4.340 0.421 0.000 0.220 54 L C 1.264 178.317 176.870 0.305 0.000 1.133 54 L CA 2.283 57.314 54.840 0.318 0.000 0.798 54 L CB 0.076 42.241 42.059 0.177 0.000 0.922 54 L HN 0.759 9.031 8.230 0.281 0.127 0.445 55 S N -1.766 114.142 115.700 0.347 0.000 2.561 55 S HA -0.127 4.431 4.470 0.147 0.000 0.225 55 S C 0.164 174.878 174.600 0.190 0.000 0.977 55 S CA 2.120 60.464 58.200 0.240 0.000 0.926 55 S CB -0.318 63.008 63.200 0.209 0.000 0.769 55 S HN -0.069 8.425 8.310 0.395 0.053 0.533 56 F N 0.174 120.260 119.950 0.226 0.000 2.735 56 F HA 0.188 4.968 4.527 0.422 0.000 0.304 56 F C -1.939 174.033 175.800 0.287 0.000 1.119 56 F CA -1.423 56.777 58.000 0.334 0.000 1.280 56 F CB 0.912 40.091 39.000 0.298 0.000 0.994 56 F HN -0.411 8.089 8.300 0.659 0.195 0.520 57 V N -6.445 113.638 119.914 0.282 0.000 3.048 57 V HA 0.423 4.700 4.120 -0.048 -0.186 0.303 57 V C -1.863 174.263 176.094 0.054 0.000 1.214 57 V CA -3.005 59.331 62.300 0.059 0.000 0.984 57 V CB 3.383 35.192 31.823 -0.024 0.000 1.054 57 V HN -0.726 7.564 8.190 0.289 0.073 0.430 58 K N 4.199 124.584 120.400 -0.024 0.000 2.257 58 K HA 0.237 4.563 4.320 0.011 0.000 0.270 58 K C -0.595 175.994 176.600 -0.017 0.000 1.098 58 K CA -2.484 53.793 56.287 -0.017 0.000 0.943 58 K CB -0.409 32.061 32.500 -0.050 0.000 1.316 58 K HN 0.563 8.640 8.250 -0.085 0.122 0.447 59 I N 6.993 127.572 120.570 0.016 0.000 2.849 59 I HA -0.187 3.987 4.170 0.007 0.000 0.288 59 I C 0.013 176.114 176.117 -0.026 0.000 1.156 59 I CA -0.325 60.980 61.300 0.008 0.000 1.394 59 I CB -2.481 35.541 38.000 0.037 0.000 1.462 59 I HN 0.485 8.718 8.210 0.038 0.000 0.587 60 L N 5.139 126.330 121.223 -0.054 0.000 2.492 60 L HA 0.016 4.326 4.340 -0.051 0.000 0.223 60 L C -0.507 176.315 176.870 -0.079 0.000 1.132 60 L CA 0.911 55.712 54.840 -0.065 0.000 0.850 60 L CB 0.264 42.277 42.059 -0.076 0.000 0.966 60 L HN -0.057 8.135 8.230 -0.062 0.000 0.454 61 K N -2.765 117.576 120.400 -0.097 0.000 2.575 61 K HA 0.050 4.319 4.320 -0.084 0.000 0.255 61 K C -2.364 174.157 176.600 -0.132 0.000 0.953 61 K CA -0.468 55.748 56.287 -0.117 0.000 0.840 61 K CB 3.144 35.545 32.500 -0.166 0.000 1.303 61 K HN -0.861 7.280 8.250 -0.093 0.054 0.438 62 D N 3.507 123.862 120.400 -0.075 0.000 2.358 62 D HA 0.039 4.685 4.640 0.010 0.000 0.244 62 D C -0.244 176.022 176.300 -0.056 0.000 1.163 62 D CA -0.541 53.449 54.000 -0.017 0.000 0.945 62 D CB 1.210 42.036 40.800 0.043 0.000 1.152 62 D HN -0.139 8.198 8.370 -0.055 0.000 0.451 63 F N -1.059 118.881 119.950 -0.016 0.000 2.490 63 F HA -0.015 4.499 4.527 -0.021 0.000 0.336 63 F C -0.671 175.119 175.800 -0.017 0.000 1.178 63 F CA -0.670 57.321 58.000 -0.015 0.000 1.301 63 F CB 0.227 39.224 39.000 -0.005 0.000 1.175 63 F HN -0.141 8.390 8.300 0.386 0.000 0.593 64 P HA -0.056 4.394 4.420 0.051 0.000 0.264 64 P C -1.588 175.769 177.300 0.094 0.000 1.537 64 P CA 0.048 63.205 63.100 0.095 0.000 1.189 64 P CB -1.190 30.556 31.700 0.077 0.000 1.687 65 E N 4.121 124.366 120.200 0.075 0.000 1.993 65 E HA 0.091 4.471 4.350 0.049 0.000 0.271 65 E C -0.444 176.174 176.600 0.030 0.000 1.008 65 E CA -0.648 55.782 56.400 0.051 0.000 0.814 65 E CB 0.121 29.849 29.700 0.047 0.000 1.098 65 E HN -0.164 8.239 8.360 0.071 0.000 0.407 66 E N 0.000 120.215 120.200 0.025 0.000 2.725 66 E HA 0.000 4.360 4.350 0.016 0.000 0.291 66 E CA 0.000 56.410 56.400 0.017 0.000 0.976 66 E CB 0.000 29.710 29.700 0.016 0.000 0.812 66 E HN 0.000 8.377 8.360 0.029 0.000 0.440