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 2koo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA DATA SEQUENCE EERFDVKIPD DDVKNLKTVG DATKYILDHQ A 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 A HA 0.000 4.362 4.320 0.070 0.000 0.244 1 A C 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 A N 3.776 126.655 122.820 0.098 0.000 2.251 2 A HA 0.129 4.514 4.320 0.108 0.000 0.278 2 A C -1.080 176.515 177.584 0.017 0.000 1.206 2 A CA -0.284 51.811 52.037 0.096 0.000 0.822 2 A CB 0.826 19.941 19.000 0.192 0.000 1.187 2 A HN 0.385 8.999 8.150 0.122 -0.390 0.504 3 T N -6.319 108.243 114.554 0.012 0.000 2.676 3 T HA 0.170 4.508 4.350 -0.020 0.000 0.269 3 T C 0.639 175.325 174.700 -0.024 0.000 0.952 3 T CA -0.910 61.185 62.100 -0.008 0.000 1.040 3 T CB 2.076 70.950 68.868 0.010 0.000 1.352 3 T HN -0.384 7.879 8.240 0.039 0.000 0.554 4 Q N 2.791 122.582 119.800 -0.016 0.000 2.002 4 Q HA -0.406 3.915 4.340 -0.032 0.000 0.204 4 Q C 1.694 177.694 176.000 0.000 0.000 0.988 4 Q CA 5.060 60.853 55.803 -0.016 0.000 0.843 4 Q CB -0.347 28.386 28.738 -0.008 0.000 0.908 4 Q HN 0.594 8.859 8.270 -0.009 0.000 0.420 5 E N -2.233 117.976 120.200 0.015 0.000 2.208 5 E HA -0.252 4.116 4.350 0.030 0.000 0.193 5 E C 2.328 178.965 176.600 0.061 0.000 0.988 5 E CA 2.779 59.198 56.400 0.032 0.000 0.828 5 E CB -0.500 29.217 29.700 0.027 0.000 0.763 5 E HN 0.417 8.785 8.360 0.013 0.000 0.478 6 E N 0.517 120.758 120.200 0.068 0.000 2.072 6 E HA -0.244 4.182 4.350 0.127 0.000 0.190 6 E C 2.659 179.388 176.600 0.216 0.000 0.982 6 E CA 2.674 59.152 56.400 0.131 0.000 0.803 6 E CB -0.028 29.752 29.700 0.134 0.000 0.755 6 E HN -0.689 7.585 8.360 0.044 0.112 0.453 7 I N 0.399 121.003 120.570 0.056 0.000 2.179 7 I HA -0.497 3.543 4.170 -0.217 0.000 0.242 7 I C 1.787 177.992 176.117 0.147 0.000 1.088 7 I CA 4.213 65.444 61.300 -0.115 0.000 1.357 7 I CB -0.256 37.503 38.000 -0.401 0.000 1.051 7 I HN 0.343 8.542 8.210 -0.019 0.000 0.409 8 V N 1.117 121.089 119.914 0.096 0.000 2.231 8 V HA -0.519 3.698 4.120 0.162 0.000 0.248 8 V C 2.261 178.456 176.094 0.168 0.000 1.054 8 V CA 4.328 66.704 62.300 0.127 0.000 1.015 8 V CB -1.091 30.768 31.823 0.060 0.000 0.638 8 V HN 0.029 8.245 8.190 0.044 0.000 0.444 9 A N -1.469 121.436 122.820 0.140 0.000 1.972 9 A HA -0.317 4.067 4.320 0.107 0.000 0.219 9 A C 2.072 179.748 177.584 0.154 0.000 1.169 9 A CA 3.088 55.201 52.037 0.126 0.000 0.635 9 A CB -0.738 18.319 19.000 0.095 0.000 0.810 9 A HN 0.627 8.734 8.150 0.120 0.115 0.446 10 G N -1.200 107.742 108.800 0.237 0.000 2.394 10 G HA2 -0.251 3.765 3.960 0.094 0.000 0.214 10 G HA3 -0.251 3.917 3.960 0.347 0.000 0.214 10 G C 1.382 176.401 174.900 0.198 0.000 1.176 10 G CA 1.657 46.888 45.100 0.218 0.000 0.786 10 G HN -0.418 7.926 8.290 0.295 0.123 0.533 11 L N 2.025 123.433 121.223 0.308 0.000 2.017 11 L HA -0.413 4.025 4.340 0.163 0.000 0.208 11 L C 2.191 179.181 176.870 0.200 0.000 1.073 11 L CA 2.940 57.922 54.840 0.237 0.000 0.745 11 L CB -0.399 41.850 42.059 0.317 0.000 0.894 11 L HN 0.223 8.688 8.230 0.391 0.000 0.432 12 A N -0.548 122.418 122.820 0.243 0.000 1.883 12 A HA -0.410 4.085 4.320 0.292 0.000 0.217 12 A C 1.730 179.390 177.584 0.127 0.000 1.186 12 A CA 3.531 55.693 52.037 0.207 0.000 0.624 12 A CB -0.692 18.398 19.000 0.151 0.000 0.822 12 A HN 0.662 8.852 8.150 0.251 0.111 0.444 13 E N -2.330 117.926 120.200 0.093 0.000 2.118 13 E HA -0.394 3.988 4.350 0.052 0.000 0.195 13 E C 2.390 179.012 176.600 0.038 0.000 0.992 13 E CA 2.966 59.398 56.400 0.054 0.000 0.804 13 E CB -0.493 29.229 29.700 0.036 0.000 0.741 13 E HN 0.193 8.507 8.360 0.104 0.109 0.458 14 I N -0.349 120.241 120.570 0.033 0.000 2.202 14 I HA -0.353 3.974 4.170 -0.004 -0.159 0.242 14 I C 2.250 178.376 176.117 0.014 0.000 1.091 14 I CA 3.127 64.430 61.300 0.007 0.000 1.368 14 I CB -0.097 37.895 38.000 -0.014 0.000 1.058 14 I HN -0.951 7.276 8.210 0.049 0.012 0.410 15 V N 0.750 120.687 119.914 0.039 0.000 2.282 15 V HA -0.728 3.404 4.120 0.020 0.000 0.249 15 V C 1.865 177.996 176.094 0.063 0.000 1.057 15 V CA 5.172 67.509 62.300 0.062 0.000 1.032 15 V CB -0.632 31.300 31.823 0.181 0.000 0.645 15 V HN 0.348 8.572 8.190 0.057 0.000 0.447 16 N N -0.614 118.125 118.700 0.065 0.000 2.094 16 N HA -0.383 4.483 4.740 0.051 -0.095 0.191 16 N C 2.695 178.223 175.510 0.030 0.000 1.023 16 N CA 3.553 56.632 53.050 0.047 0.000 0.857 16 N CB -0.105 38.407 38.487 0.041 0.000 1.013 16 N HN 0.446 8.686 8.380 0.077 0.186 0.426 17 E N -0.434 119.779 120.200 0.022 0.000 2.046 17 E HA -0.236 4.120 4.350 0.010 0.000 0.190 17 E C 1.735 178.339 176.600 0.008 0.000 0.982 17 E CA 2.529 58.935 56.400 0.011 0.000 0.800 17 E CB 0.270 29.972 29.700 0.003 0.000 0.756 17 E HN -0.526 7.740 8.360 0.024 0.108 0.449 18 I N -2.745 117.829 120.570 0.006 0.000 2.499 18 I HA -0.076 4.094 4.170 -0.001 0.000 0.243 18 I C 1.343 177.465 176.117 0.008 0.000 1.085 18 I CA 1.478 62.778 61.300 0.000 0.000 1.422 18 I CB 0.439 38.432 38.000 -0.011 0.000 1.165 18 I HN -0.073 8.141 8.210 0.007 0.000 0.440 19 A N -1.532 121.298 122.820 0.016 0.000 1.930 19 A HA -0.067 4.265 4.320 0.019 0.000 0.215 19 A C 1.020 178.626 177.584 0.035 0.000 1.176 19 A CA 0.885 52.939 52.037 0.028 0.000 0.632 19 A CB 1.111 20.138 19.000 0.046 0.000 0.819 19 A HN -0.245 7.915 8.150 0.016 0.000 0.445 20 G N -4.263 104.561 108.800 0.040 0.000 2.163 20 G HA2 -0.296 3.869 3.960 0.032 0.000 0.213 20 G HA3 -0.296 3.682 3.960 0.030 0.000 0.213 20 G C -0.861 174.067 174.900 0.047 0.000 0.991 20 G CA -0.142 44.980 45.100 0.037 0.000 0.653 20 G HN 0.322 8.523 8.290 0.043 0.114 0.518 21 I N 2.240 122.852 120.570 0.071 0.000 2.396 21 I HA 0.145 4.345 4.170 0.051 0.000 0.289 21 I C -1.828 174.328 176.117 0.066 0.000 1.056 21 I CA -4.267 57.077 61.300 0.073 0.000 1.365 21 I CB -0.724 37.342 38.000 0.110 0.000 1.407 21 I HN -0.653 7.609 8.210 0.088 0.000 0.509 22 P HA 0.080 4.690 4.420 0.038 -0.167 0.272 22 P C 0.863 178.184 177.300 0.036 0.000 1.240 22 P CA -0.879 62.242 63.100 0.035 0.000 0.791 22 P CB 0.841 32.554 31.700 0.021 0.000 0.978 23 V N -3.140 116.796 119.914 0.036 0.000 2.759 23 V HA -0.341 3.811 4.120 0.053 0.000 0.256 23 V C 0.891 176.996 176.094 0.019 0.000 1.080 23 V CA 3.540 65.863 62.300 0.038 0.000 1.101 23 V CB -0.338 31.509 31.823 0.041 0.000 0.698 23 V HN 0.008 8.307 8.190 0.033 -0.089 0.477 24 E N -1.712 118.495 120.200 0.011 0.000 2.158 24 E HA -0.309 4.041 4.350 0.000 0.000 0.191 24 E C 1.214 177.807 176.600 -0.013 0.000 0.982 24 E CA 1.989 58.389 56.400 0.000 0.000 0.823 24 E CB -1.285 28.416 29.700 0.002 0.000 0.766 24 E HN 0.144 8.484 8.360 0.015 0.029 0.468 25 D N 1.159 121.551 120.400 -0.013 0.000 2.162 25 D HA -0.068 4.553 4.640 -0.032 0.000 0.205 25 D C 0.537 176.795 176.300 -0.070 0.000 0.964 25 D CA 2.000 55.981 54.000 -0.031 0.000 0.847 25 D CB 0.771 41.561 40.800 -0.017 0.000 0.988 25 D HN -0.593 7.631 8.370 -0.001 0.146 0.480 26 V N 1.881 121.754 119.914 -0.069 0.000 2.416 26 V HA -0.274 3.673 4.120 -0.289 0.000 0.260 26 V C -0.983 175.036 176.094 -0.125 0.000 1.018 26 V CA 1.738 63.948 62.300 -0.150 0.000 1.120 26 V CB -1.278 30.518 31.823 -0.043 0.000 1.081 26 V HN -0.320 7.857 8.190 -0.023 0.000 0.474 27 K N 5.491 125.795 120.400 -0.160 0.000 2.352 27 K HA 0.321 4.593 4.320 -0.080 0.000 0.240 27 K C 0.430 176.944 176.600 -0.144 0.000 1.017 27 K CA -2.972 53.249 56.287 -0.111 0.000 0.851 27 K CB 3.073 35.529 32.500 -0.072 0.000 1.261 27 K HN -0.522 7.609 8.250 -0.199 0.000 0.451 28 L N -3.189 117.980 121.223 -0.089 0.000 2.362 28 L HA -0.106 4.229 4.340 -0.092 -0.051 0.219 28 L C 0.377 177.199 176.870 -0.081 0.000 1.134 28 L CA 2.503 57.297 54.840 -0.077 0.000 0.807 28 L CB -0.284 41.755 42.059 -0.035 0.000 0.927 28 L HN 0.282 8.475 8.230 -0.062 0.000 0.447 29 D N -2.256 118.095 120.400 -0.082 0.000 2.340 29 D HA -0.014 4.597 4.640 -0.048 0.000 0.220 29 D C -0.607 175.641 176.300 -0.088 0.000 1.039 29 D CA 1.630 55.590 54.000 -0.066 0.000 0.866 29 D CB -0.220 40.550 40.800 -0.051 0.000 0.913 29 D HN 0.064 8.318 8.370 -0.084 0.065 0.523 30 K N 0.128 120.439 120.400 -0.147 0.000 2.293 30 K HA 0.308 4.554 4.320 -0.123 0.000 0.267 30 K C -1.177 175.292 176.600 -0.219 0.000 1.010 30 K CA -1.918 54.257 56.287 -0.186 0.000 0.875 30 K CB 0.760 33.109 32.500 -0.250 0.000 1.106 30 K HN -0.432 7.606 8.250 -0.177 0.106 0.450 31 S N 5.364 120.997 115.700 -0.112 0.000 2.429 31 S HA 0.121 4.713 4.470 -0.009 -0.128 0.292 31 S C 1.302 175.892 174.600 -0.016 0.000 1.183 31 S CA -1.046 57.132 58.200 -0.038 0.000 1.088 31 S CB -0.175 63.025 63.200 0.000 0.000 1.018 31 S HN 0.559 8.820 8.310 -0.083 0.000 0.511 32 F N 8.246 128.195 119.950 -0.001 0.000 2.063 32 F HA -0.375 4.154 4.527 0.004 0.000 0.298 32 F C 1.228 177.028 175.800 -0.001 0.000 1.105 32 F CA 4.052 62.053 58.000 0.001 0.000 1.215 32 F CB -0.125 38.876 39.000 0.002 0.000 0.972 32 F HN 0.005 8.361 8.300 0.092 0.000 0.483 33 T N -4.533 110.139 114.554 0.197 0.000 3.273 33 T HA 0.052 4.649 4.350 0.106 -0.184 0.254 33 T C -0.390 174.346 174.700 0.061 0.000 1.002 33 T CA 0.036 62.199 62.100 0.106 0.000 0.913 33 T CB -1.244 67.669 68.868 0.075 0.000 1.056 33 T HN 0.083 8.449 8.240 0.210 0.000 0.576 34 D N 0.609 121.038 120.400 0.049 0.000 2.119 34 D HA 0.085 4.738 4.640 0.022 0.000 0.311 34 D C 0.204 176.508 176.300 0.007 0.000 1.155 34 D CA 1.328 55.342 54.000 0.023 0.000 1.036 34 D CB 1.785 42.595 40.800 0.018 0.000 1.855 34 D HN -0.106 8.113 8.370 0.057 0.185 0.523 35 D N -0.482 119.914 120.400 -0.007 0.000 2.202 35 D HA -0.050 4.578 4.640 -0.020 0.000 0.214 35 D C 1.169 177.456 176.300 -0.023 0.000 0.967 35 D CA 2.082 56.066 54.000 -0.026 0.000 0.871 35 D CB 1.413 42.177 40.800 -0.059 0.000 1.020 35 D HN 0.119 8.363 8.370 -0.007 0.122 0.474 36 L N -2.165 119.042 121.223 -0.026 0.000 1.925 36 L HA -0.068 4.426 4.340 -0.024 -0.169 0.214 36 L C 1.506 178.390 176.870 0.023 0.000 1.091 36 L CA 1.878 56.712 54.840 -0.009 0.000 0.768 36 L CB 0.853 42.909 42.059 -0.005 0.000 0.887 36 L HN -0.370 7.839 8.230 -0.034 0.000 0.433 37 D N -5.856 114.574 120.400 0.051 0.000 3.538 37 D HA -0.132 4.530 4.640 0.035 0.000 0.543 37 D C -0.740 175.597 176.300 0.061 0.000 0.411 37 D CA 0.106 54.134 54.000 0.046 0.000 0.983 37 D CB 2.241 43.062 40.800 0.035 0.000 1.426 37 D HN -0.061 8.354 8.370 0.075 0.000 0.238 38 V N 2.709 122.682 119.914 0.099 0.000 2.886 38 V HA -0.411 3.755 4.120 0.076 0.000 0.294 38 V C 0.250 176.379 176.094 0.059 0.000 1.219 38 V CA 1.950 64.308 62.300 0.098 0.000 1.334 38 V CB -0.169 31.759 31.823 0.175 0.000 0.828 38 V HN -0.359 7.904 8.190 0.122 0.000 0.480 39 D N 5.166 125.585 120.400 0.032 0.000 2.378 39 D HA -0.244 4.408 4.640 0.021 0.000 0.227 39 D C -0.108 176.197 176.300 0.007 0.000 1.012 39 D CA 1.050 55.061 54.000 0.018 0.000 0.905 39 D CB -0.066 40.740 40.800 0.010 0.000 0.895 39 D HN 0.487 8.874 8.370 0.028 0.000 0.532 40 S N -6.163 109.538 115.700 0.002 0.000 2.524 40 S HA -0.459 3.991 4.470 -0.032 0.000 0.254 40 S C 0.492 175.073 174.600 -0.032 0.000 1.258 40 S CA 2.436 60.625 58.200 -0.018 0.000 1.448 40 S CB -2.115 61.080 63.200 -0.008 0.000 1.806 40 S HN 0.076 8.282 8.310 0.010 0.110 0.630 41 L N 0.743 121.952 121.223 -0.023 0.000 2.249 41 L HA -0.006 4.318 4.340 -0.027 0.000 0.207 41 L C 1.391 178.242 176.870 -0.032 0.000 1.090 41 L CA 2.422 57.247 54.840 -0.025 0.000 0.802 41 L CB 0.181 42.231 42.059 -0.015 0.000 0.947 41 L HN -0.141 8.236 8.230 -0.015 -0.155 0.453 42 S N 0.680 116.360 115.700 -0.033 0.000 2.423 42 S HA -0.337 4.113 4.470 -0.033 0.000 0.231 42 S C 1.812 176.369 174.600 -0.071 0.000 1.014 42 S CA 3.314 61.489 58.200 -0.041 0.000 0.965 42 S CB -0.267 62.916 63.200 -0.029 0.000 0.785 42 S HN 0.378 9.089 8.310 -0.025 -0.416 0.495 43 M N 2.327 121.872 119.600 -0.093 0.000 2.213 43 M HA -0.241 4.119 4.480 -0.200 0.000 0.263 43 M C 1.028 177.265 176.300 -0.105 0.000 1.062 43 M CA 2.517 57.731 55.300 -0.142 0.000 1.105 43 M CB -0.579 31.930 32.600 -0.151 0.000 1.385 43 M HN 0.047 8.207 8.290 -0.074 0.086 0.417 44 V N -1.191 118.680 119.914 -0.071 0.000 2.332 44 V HA -0.510 3.576 4.120 -0.057 0.000 0.248 44 V C 1.943 178.008 176.094 -0.050 0.000 1.055 44 V CA 4.933 67.201 62.300 -0.054 0.000 1.038 44 V CB -0.581 31.218 31.823 -0.040 0.000 0.651 44 V HN -0.634 7.391 8.190 -0.063 0.127 0.450 45 E N -1.699 118.472 120.200 -0.049 0.000 2.299 45 E HA -0.102 4.226 4.350 -0.036 0.000 0.193 45 E C 2.751 179.321 176.600 -0.051 0.000 0.998 45 E CA 2.109 58.483 56.400 -0.042 0.000 0.851 45 E CB -0.505 29.174 29.700 -0.035 0.000 0.795 45 E HN -0.587 7.651 8.360 -0.051 0.092 0.492 46 V N 0.893 120.765 119.914 -0.071 0.000 2.515 46 V HA -0.395 3.687 4.120 -0.064 0.000 0.250 46 V C 1.712 177.771 176.094 -0.059 0.000 1.058 46 V CA 3.252 65.503 62.300 -0.082 0.000 1.064 46 V CB -0.923 30.807 31.823 -0.155 0.000 0.675 46 V HN 0.060 8.064 8.190 -0.080 0.138 0.461 47 V N 1.690 121.568 119.914 -0.059 0.000 2.223 47 V HA -0.560 3.552 4.120 -0.014 0.000 0.244 47 V C 2.175 178.261 176.094 -0.013 0.000 1.045 47 V CA 5.164 67.446 62.300 -0.031 0.000 1.000 47 V CB -0.196 31.602 31.823 -0.042 0.000 0.635 47 V HN 0.184 8.126 8.190 -0.073 0.204 0.445 48 V N -1.554 118.346 119.914 -0.023 0.000 2.720 48 V HA -0.318 3.997 4.120 -0.010 -0.201 0.256 48 V C 1.886 177.960 176.094 -0.032 0.000 1.082 48 V CA 3.720 66.008 62.300 -0.020 0.000 1.101 48 V CB -0.781 31.029 31.823 -0.022 0.000 0.693 48 V HN -0.624 7.548 8.190 -0.030 0.000 0.479 49 A N -0.786 122.008 122.820 -0.044 0.000 1.898 49 A HA -0.154 4.122 4.320 -0.072 0.000 0.214 49 A C 1.619 179.134 177.584 -0.115 0.000 1.183 49 A CA 2.889 54.882 52.037 -0.072 0.000 0.622 49 A CB -0.847 18.113 19.000 -0.067 0.000 0.824 49 A HN -0.518 7.482 8.150 -0.040 0.126 0.444 50 A N -1.193 121.589 122.820 -0.064 0.000 1.929 50 A HA -0.261 3.862 4.320 -0.328 0.000 0.216 50 A C 2.162 179.772 177.584 0.044 0.000 1.176 50 A CA 2.992 55.011 52.037 -0.030 0.000 0.628 50 A CB -0.630 18.515 19.000 0.242 0.000 0.816 50 A HN 0.440 8.386 8.150 -0.026 0.189 0.444 51 E N -1.882 118.357 120.200 0.065 0.000 2.110 51 E HA -0.402 4.041 4.350 0.154 0.000 0.193 51 E C 2.619 179.236 176.600 0.029 0.000 0.988 51 E CA 3.072 59.521 56.400 0.082 0.000 0.804 51 E CB -0.201 29.530 29.700 0.052 0.000 0.745 51 E HN 0.594 8.865 8.360 0.039 0.112 0.458 52 E N -1.568 118.612 120.200 -0.033 0.000 2.158 52 E HA -0.134 4.204 4.350 -0.021 0.000 0.191 52 E C 1.566 178.109 176.600 -0.095 0.000 0.982 52 E CA 2.153 58.523 56.400 -0.050 0.000 0.823 52 E CB -0.082 29.584 29.700 -0.057 0.000 0.766 52 E HN -0.601 7.609 8.360 -0.046 0.122 0.468 53 R N -3.091 117.281 120.500 -0.214 0.000 2.140 53 R HA -0.010 4.210 4.340 -0.200 0.000 0.213 53 R C 1.905 178.035 176.300 -0.283 0.000 1.059 53 R CA 1.745 57.645 56.100 -0.334 0.000 1.000 53 R CB 0.402 30.357 30.300 -0.575 0.000 0.910 53 R HN -0.438 7.592 8.270 -0.244 0.094 0.455 54 F N -2.496 117.467 119.950 0.022 0.000 2.656 54 F HA 0.140 4.683 4.527 0.026 0.000 0.291 54 F C -0.516 175.300 175.800 0.027 0.000 1.122 54 F CA -0.155 57.862 58.000 0.028 0.000 1.427 54 F CB 0.736 39.759 39.000 0.040 0.000 1.125 54 F HN -0.056 8.034 8.300 -0.171 0.107 0.583 55 D N -2.371 118.126 120.400 0.162 0.000 3.077 55 D HA -0.380 4.411 4.640 0.076 -0.106 0.217 55 D C 0.038 176.409 176.300 0.118 0.000 1.162 55 D CA 1.748 55.811 54.000 0.105 0.000 0.943 55 D CB -0.880 39.965 40.800 0.075 0.000 1.122 55 D HN -0.258 8.085 8.370 0.111 0.094 0.413 56 V N -4.025 115.988 119.914 0.166 0.000 2.535 56 V HA -0.241 3.944 4.120 0.108 0.000 0.246 56 V C -0.686 175.479 176.094 0.119 0.000 1.045 56 V CA 1.513 63.895 62.300 0.136 0.000 1.058 56 V CB 0.592 32.502 31.823 0.144 0.000 0.689 56 V HN -0.247 7.995 8.190 0.238 0.091 0.461 57 K N -2.405 118.076 120.400 0.135 0.000 6.451 57 K HA -0.273 4.191 4.320 0.092 -0.088 0.695 57 K C -1.636 175.040 176.600 0.126 0.000 1.739 57 K CA 0.663 57.013 56.287 0.105 0.000 1.661 57 K CB -1.013 31.532 32.500 0.075 0.000 1.886 57 K HN -0.074 8.274 8.250 0.163 0.000 0.334 58 I N 3.538 124.173 120.570 0.108 0.000 2.464 58 I HA 0.272 4.482 4.170 0.066 0.000 0.277 58 I C -2.113 173.994 176.117 -0.016 0.000 1.040 58 I CA -4.173 57.157 61.300 0.050 0.000 1.153 58 I CB 1.104 39.099 38.000 -0.008 0.000 1.274 58 I HN -0.030 8.272 8.210 0.097 -0.034 0.469 59 P HA 0.064 4.470 4.420 -0.022 0.000 0.269 59 P C 0.767 178.027 177.300 -0.066 0.000 1.215 59 P CA -0.522 62.557 63.100 -0.035 0.000 0.780 59 P CB 0.683 32.367 31.700 -0.027 0.000 0.898 60 D N -0.221 120.145 120.400 -0.057 0.000 2.271 60 D HA -0.486 4.105 4.640 -0.083 0.000 0.207 60 D C 1.065 177.322 176.300 -0.072 0.000 0.983 60 D CA 3.462 57.421 54.000 -0.068 0.000 0.878 60 D CB -0.388 40.379 40.800 -0.055 0.000 0.920 60 D HN 0.424 8.768 8.370 -0.044 0.000 0.479 61 D N -1.583 118.779 120.400 -0.063 0.000 2.117 61 D HA -0.241 4.369 4.640 -0.051 0.000 0.197 61 D C 1.774 178.022 176.300 -0.087 0.000 0.987 61 D CA 2.939 56.903 54.000 -0.060 0.000 0.829 61 D CB 0.233 41.007 40.800 -0.043 0.000 0.961 61 D HN -0.073 8.208 8.370 -0.054 0.056 0.460 62 D N -1.160 119.166 120.400 -0.124 0.000 2.305 62 D HA -0.026 4.518 4.640 -0.160 0.000 0.206 62 D C 2.662 178.800 176.300 -0.269 0.000 0.974 62 D CA 2.030 55.907 54.000 -0.204 0.000 0.871 62 D CB 0.155 40.797 40.800 -0.262 0.000 0.947 62 D HN -0.237 7.918 8.370 -0.112 0.148 0.516 63 V N 0.074 119.861 119.914 -0.210 0.000 2.688 63 V HA -0.479 3.510 4.120 -0.217 0.000 0.256 63 V C 1.230 177.252 176.094 -0.120 0.000 1.084 63 V CA 4.163 66.359 62.300 -0.173 0.000 1.103 63 V CB -0.233 31.513 31.823 -0.128 0.000 0.688 63 V HN 0.290 8.283 8.190 -0.172 0.094 0.480 64 K N -0.618 119.721 120.400 -0.101 0.000 2.283 64 K HA -0.244 4.046 4.320 -0.050 0.000 0.202 64 K C 1.576 178.140 176.600 -0.061 0.000 1.048 64 K CA 2.687 58.936 56.287 -0.064 0.000 0.948 64 K CB -0.634 31.836 32.500 -0.050 0.000 0.742 64 K HN -0.608 7.409 8.250 -0.110 0.167 0.458 65 N N -1.287 117.356 118.700 -0.094 0.000 2.398 65 N HA -0.010 4.700 4.740 -0.048 0.000 0.188 65 N C -0.501 174.963 175.510 -0.077 0.000 1.122 65 N CA 0.881 53.882 53.050 -0.081 0.000 0.866 65 N CB 0.655 39.078 38.487 -0.107 0.000 0.970 65 N HN -0.291 7.834 8.380 -0.134 0.175 0.462 66 L N -2.402 118.769 121.223 -0.086 0.000 3.154 66 L HA 0.396 4.891 4.340 -0.025 -0.170 0.266 66 L C 0.104 176.986 176.870 0.020 0.000 1.300 66 L CA -1.510 53.301 54.840 -0.047 0.000 1.028 66 L CB -0.931 41.068 42.059 -0.099 0.000 1.412 66 L HN -0.369 7.579 8.230 -0.096 0.225 0.564 67 K N -1.387 119.025 120.400 0.019 0.000 2.641 67 K HA -0.232 4.126 4.320 0.064 0.000 0.195 67 K C -0.777 175.874 176.600 0.084 0.000 1.041 67 K CA 0.647 56.965 56.287 0.051 0.000 0.937 67 K CB -2.205 30.310 32.500 0.025 0.000 0.779 67 K HN 0.013 8.172 8.250 -0.005 0.088 0.492 68 T N -6.917 107.696 114.554 0.097 0.000 2.883 68 T HA 0.382 4.869 4.350 0.059 -0.101 0.301 68 T C 0.086 174.858 174.700 0.119 0.000 1.158 68 T CA -2.342 59.800 62.100 0.069 0.000 1.007 68 T CB 3.990 72.861 68.868 0.006 0.000 1.186 68 T HN -0.430 7.724 8.240 0.091 0.141 0.499 69 V N 2.285 122.179 119.914 -0.033 0.000 2.287 69 V HA -0.408 3.987 4.120 0.458 0.000 0.248 69 V C 2.270 178.405 176.094 0.068 0.000 1.053 69 V CA 4.542 66.859 62.300 0.028 0.000 1.027 69 V CB -0.972 30.675 31.823 -0.294 0.000 0.646 69 V HN 0.827 8.779 8.190 -0.219 0.107 0.447 70 G N -2.285 106.518 108.800 0.005 0.000 2.443 70 G HA2 -0.298 3.670 3.960 0.012 0.000 0.219 70 G HA3 -0.298 3.726 3.960 -0.003 -0.065 0.219 70 G C 0.591 175.513 174.900 0.037 0.000 1.131 70 G CA 2.052 47.160 45.100 0.013 0.000 0.775 70 G HN 0.223 8.406 8.290 -0.035 0.086 0.547 71 D N 2.052 122.481 120.400 0.048 0.000 2.103 71 D HA -0.144 4.528 4.640 0.054 0.000 0.199 71 D C 1.562 177.908 176.300 0.077 0.000 0.978 71 D CA 2.866 56.900 54.000 0.055 0.000 0.829 71 D CB -0.090 40.734 40.800 0.040 0.000 0.981 71 D HN -0.866 7.383 8.370 0.048 0.150 0.464 72 A N -0.014 122.856 122.820 0.084 0.000 1.865 72 A HA -0.306 4.037 4.320 0.039 0.000 0.217 72 A C 1.932 179.570 177.584 0.089 0.000 1.191 72 A CA 3.541 55.628 52.037 0.083 0.000 0.623 72 A CB -0.619 18.456 19.000 0.126 0.000 0.826 72 A HN 0.120 8.332 8.150 0.102 0.000 0.444 73 T N 0.560 115.149 114.554 0.058 0.000 2.737 73 T HA -0.531 3.774 4.350 -0.075 0.000 0.269 73 T C 1.852 176.560 174.700 0.013 0.000 1.040 73 T CA 5.148 67.246 62.100 -0.004 0.000 1.142 73 T CB -0.419 68.448 68.868 -0.002 0.000 0.861 73 T HN 0.415 8.589 8.240 0.082 0.115 0.456 74 K N 1.555 121.989 120.400 0.057 0.000 2.026 74 K HA -0.311 4.030 4.320 0.035 0.000 0.208 74 K C 1.942 178.612 176.600 0.116 0.000 1.048 74 K CA 2.830 59.158 56.287 0.069 0.000 0.929 74 K CB -0.474 32.072 32.500 0.077 0.000 0.713 74 K HN -0.392 7.681 8.250 0.065 0.217 0.439 75 Y N 0.698 121.010 120.300 0.020 0.000 2.163 75 Y HA -0.301 4.337 4.550 0.147 0.000 0.288 75 Y C 2.427 178.360 175.900 0.055 0.000 1.136 75 Y CA 3.799 61.929 58.100 0.051 0.000 1.147 75 Y CB 0.373 38.810 38.460 -0.038 0.000 0.987 75 Y HN -0.437 7.995 8.280 0.254 0.000 0.509 76 I N -1.864 118.793 120.570 0.144 0.000 2.286 76 I HA -0.613 3.573 4.170 0.025 0.000 0.248 76 I C 1.281 177.343 176.117 -0.092 0.000 1.115 76 I CA 4.085 65.377 61.300 -0.013 0.000 1.392 76 I CB 0.095 37.993 38.000 -0.171 0.000 1.065 76 I HN 0.379 8.594 8.210 0.198 0.114 0.418 77 L N -1.658 119.518 121.223 -0.079 0.000 2.072 77 L HA -0.351 3.925 4.340 -0.106 0.000 0.205 77 L C 2.513 179.351 176.870 -0.053 0.000 1.079 77 L CA 2.747 57.541 54.840 -0.077 0.000 0.752 77 L CB 0.056 42.079 42.059 -0.060 0.000 0.906 77 L HN 0.127 8.208 8.230 -0.046 0.122 0.436 78 D N -0.508 119.867 120.400 -0.041 0.000 2.178 78 D HA -0.230 4.353 4.640 -0.095 0.000 0.201 78 D C 1.368 177.555 176.300 -0.188 0.000 0.980 78 D CA 2.652 56.595 54.000 -0.096 0.000 0.842 78 D CB 0.229 40.982 40.800 -0.078 0.000 0.948 78 D HN -0.261 8.102 8.370 -0.012 0.000 0.472 79 H N -2.891 116.049 119.070 -0.216 0.000 2.549 79 H HA 0.278 4.726 4.556 -0.181 0.000 0.279 79 H C -0.652 174.608 175.328 -0.113 0.000 1.018 79 H CA -0.231 55.688 56.048 -0.216 0.000 1.175 79 H CB 0.476 30.001 29.762 -0.394 0.000 1.485 79 H HN -0.555 7.704 8.280 0.017 0.032 0.543 80 Q N -0.658 119.143 119.800 0.003 0.000 2.414 80 Q HA -0.333 4.036 4.340 0.049 0.000 0.288 80 Q C -0.715 175.302 176.000 0.029 0.000 1.086 80 Q CA 1.643 57.459 55.803 0.021 0.000 0.943 80 Q CB 0.268 29.008 28.738 0.002 0.000 1.282 80 Q HN -0.894 7.165 8.270 -0.027 0.194 0.438 81 A N 0.000 122.854 122.820 0.056 0.000 0.000 81 A HA 0.000 4.335 4.320 0.026 0.000 0.000 81 A CA 0.000 52.064 52.037 0.045 0.000 0.000 81 A CB 0.000 19.029 19.000 0.048 0.000 0.000 81 A HN 0.000 8.202 8.150 0.087 0.000 0.000