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 1hd1_1_A DATA FIRST_RESID 98 DATA SEQUENCE KMFIGGLSWD TTKKDLKDYF SKFGEVVDCT LKLDPITGRS RGFGFVLFKE DATA SEQUENCE SESVDKVMDQ KEHKLNGKVI DPKRA 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 98 K HA 0.000 4.338 4.320 0.030 0.000 0.000 98 K C 0.000 176.639 176.600 0.066 0.000 0.000 98 K CA 0.000 56.326 56.287 0.065 0.000 0.000 98 K CB 0.000 32.548 32.500 0.080 0.000 0.000 99 M N -4.381 115.233 119.600 0.024 0.000 2.843 99 M HA 0.638 5.325 4.480 0.034 -0.187 0.273 99 M C -2.397 173.845 176.300 -0.096 0.000 1.286 99 M CA -0.886 54.406 55.300 -0.012 0.000 0.807 99 M CB 4.555 37.116 32.600 -0.064 0.000 1.684 99 M HN 0.839 9.126 8.290 -0.005 0.000 0.458 100 F N 0.452 120.194 119.950 -0.346 0.000 2.482 100 F HA 0.388 4.198 4.527 -1.195 0.000 0.331 100 F C -2.533 172.980 175.800 -0.478 0.000 1.115 100 F CA -1.599 55.978 58.000 -0.706 0.000 0.955 100 F CB 3.727 42.337 39.000 -0.650 0.000 1.136 100 F HN -0.150 8.107 8.300 -0.003 0.041 0.452 101 I N 6.016 126.329 120.570 -0.429 0.000 2.390 101 I HA 0.356 4.608 4.170 0.034 -0.061 0.283 101 I C -1.437 174.723 176.117 0.071 0.000 1.016 101 I CA -3.285 57.978 61.300 -0.060 0.000 1.151 101 I CB 0.087 38.061 38.000 -0.043 0.000 1.293 101 I HN 0.271 7.850 8.210 -1.052 0.000 0.458 102 G N 3.602 112.548 108.800 0.245 0.000 2.348 102 G HA2 0.424 4.653 3.960 0.449 0.000 0.312 102 G HA3 0.424 4.522 3.960 0.230 0.000 0.312 102 G C -0.811 174.179 174.900 0.150 0.000 1.126 102 G CA -1.558 43.714 45.100 0.287 0.000 0.865 102 G HN 0.122 8.457 8.290 0.199 0.074 0.474 103 G N 2.117 111.012 108.800 0.159 0.000 2.186 103 G HA2 -0.299 3.703 3.960 0.069 0.000 0.130 103 G HA3 -0.299 3.696 3.960 0.057 0.000 0.130 103 G C -1.070 173.860 174.900 0.050 0.000 1.031 103 G CA -0.373 44.775 45.100 0.079 0.000 0.697 103 G HN -0.203 8.236 8.290 0.248 0.000 0.494 104 L N 0.418 121.673 121.223 0.054 0.000 2.395 104 L HA 0.225 4.564 4.340 -0.001 0.000 0.269 104 L C -0.398 176.468 176.870 -0.007 0.000 1.133 104 L CA -1.036 53.809 54.840 0.008 0.000 0.812 104 L CB 0.982 43.037 42.059 -0.007 0.000 1.125 104 L HN -0.501 7.789 8.230 0.100 0.000 0.452 105 S N 0.744 116.449 115.700 0.009 0.000 2.580 105 S HA 0.030 4.539 4.470 0.066 0.000 0.274 105 S C 1.307 175.972 174.600 0.108 0.000 1.329 105 S CA -0.857 57.378 58.200 0.058 0.000 1.036 105 S CB 1.689 64.922 63.200 0.055 0.000 0.919 105 S HN -0.180 8.129 8.310 -0.002 0.000 0.515 106 W N 3.989 125.282 121.300 -0.012 0.000 2.389 106 W HA -0.165 4.563 4.660 -0.027 -0.084 0.267 106 W C -0.697 175.808 176.519 -0.023 0.000 1.219 106 W CA 1.215 58.549 57.345 -0.019 0.000 1.189 106 W CB -0.350 29.103 29.460 -0.012 0.000 1.129 106 W HN 0.584 8.949 8.180 0.307 0.000 0.581 107 D N -3.941 116.595 120.400 0.227 0.000 2.772 107 D HA 0.263 4.981 4.640 0.130 0.000 0.272 107 D C -0.524 175.819 176.300 0.073 0.000 1.314 107 D CA -0.929 53.145 54.000 0.124 0.000 0.835 107 D CB 1.175 42.023 40.800 0.079 0.000 1.080 107 D HN -0.383 8.042 8.370 0.198 0.064 0.482 108 T N 1.105 115.696 114.554 0.062 0.000 2.824 108 T HA 0.181 4.708 4.350 0.024 -0.163 0.277 108 T C -0.486 174.229 174.700 0.026 0.000 0.975 108 T CA -0.403 61.714 62.100 0.029 0.000 0.966 108 T CB 1.344 70.219 68.868 0.011 0.000 1.054 108 T HN -0.140 8.084 8.240 0.077 0.062 0.533 109 T N -3.444 111.125 114.554 0.024 0.000 2.787 109 T HA 0.260 4.620 4.350 0.016 0.000 0.297 109 T C -0.279 174.440 174.700 0.032 0.000 1.221 109 T CA -2.361 59.753 62.100 0.023 0.000 1.006 109 T CB 3.138 72.020 68.868 0.025 0.000 1.328 109 T HN 0.181 8.852 8.240 0.024 -0.417 0.509 110 K N 2.338 122.754 120.400 0.027 0.000 2.439 110 K HA -0.210 4.184 4.320 0.044 -0.048 0.197 110 K C 0.858 177.490 176.600 0.053 0.000 1.041 110 K CA 2.337 58.645 56.287 0.036 0.000 0.970 110 K CB -0.558 31.953 32.500 0.017 0.000 0.773 110 K HN 0.436 8.696 8.250 0.018 0.000 0.479 111 K N -1.342 119.087 120.400 0.049 0.000 2.063 111 K HA -0.170 4.185 4.320 0.059 0.000 0.204 111 K C 1.755 178.400 176.600 0.075 0.000 1.039 111 K CA 3.324 59.644 56.287 0.056 0.000 0.957 111 K CB 0.123 32.648 32.500 0.041 0.000 0.764 111 K HN -0.764 7.445 8.250 0.039 0.064 0.447 112 D N -0.190 120.248 120.400 0.063 0.000 2.178 112 D HA -0.278 4.408 4.640 0.076 0.000 0.201 112 D C 2.332 178.693 176.300 0.101 0.000 0.980 112 D CA 2.734 56.776 54.000 0.070 0.000 0.842 112 D CB -0.626 40.197 40.800 0.037 0.000 0.948 112 D HN -0.409 7.991 8.370 0.049 0.000 0.472 113 L N -0.757 120.530 121.223 0.108 0.000 2.095 113 L HA -0.127 4.274 4.340 0.102 0.000 0.204 113 L C 1.409 178.480 176.870 0.335 0.000 1.080 113 L CA 2.728 57.678 54.840 0.184 0.000 0.759 113 L CB 0.256 42.417 42.059 0.171 0.000 0.914 113 L HN -0.397 7.867 8.230 0.086 0.018 0.439 114 K N -0.240 120.297 120.400 0.228 0.000 2.026 114 K HA -0.407 4.051 4.320 0.229 0.000 0.208 114 K C 1.738 178.484 176.600 0.243 0.000 1.048 114 K CA 3.369 59.785 56.287 0.214 0.000 0.929 114 K CB -0.548 32.018 32.500 0.109 0.000 0.713 114 K HN -0.685 7.551 8.250 0.156 0.107 0.439 115 D N -1.511 118.999 120.400 0.183 0.000 2.097 115 D HA -0.249 4.474 4.640 0.139 0.000 0.197 115 D C 2.368 178.767 176.300 0.164 0.000 0.984 115 D CA 3.496 57.587 54.000 0.151 0.000 0.826 115 D CB 0.234 41.097 40.800 0.104 0.000 0.973 115 D HN 0.116 8.468 8.370 0.153 0.110 0.460 116 Y N 1.816 122.129 120.300 0.021 0.000 2.181 116 Y HA -0.411 4.098 4.550 -0.067 0.000 0.284 116 Y C 1.926 177.840 175.900 0.023 0.000 1.179 116 Y CA 3.263 61.313 58.100 -0.083 0.000 1.179 116 Y CB 0.111 38.422 38.460 -0.248 0.000 0.973 116 Y HN -0.433 7.894 8.280 0.254 0.106 0.519 117 F N -3.903 116.286 119.950 0.400 0.000 2.765 117 F HA 0.068 5.169 4.527 0.956 0.000 0.302 117 F C 1.471 177.634 175.800 0.605 0.000 1.111 117 F CA 0.009 58.364 58.000 0.592 0.000 1.359 117 F CB -0.531 38.633 39.000 0.273 0.000 1.097 117 F HN -0.261 8.174 8.300 0.419 0.116 0.577 118 S N -0.140 115.820 115.700 0.433 0.000 2.555 118 S HA -0.158 4.682 4.470 0.368 -0.149 0.230 118 S C 0.491 175.193 174.600 0.170 0.000 0.978 118 S CA 1.435 59.813 58.200 0.296 0.000 0.934 118 S CB -0.155 63.142 63.200 0.162 0.000 0.766 118 S HN 0.257 8.508 8.310 0.306 0.243 0.533 119 K N -0.170 120.243 120.400 0.021 0.000 2.365 119 K HA -0.154 4.057 4.320 -0.180 0.000 0.197 119 K C 0.752 177.133 176.600 -0.364 0.000 1.042 119 K CA 1.608 57.723 56.287 -0.287 0.000 0.987 119 K CB 0.190 32.329 32.500 -0.601 0.000 0.779 119 K HN -0.710 7.511 8.250 0.065 0.068 0.484 120 F N -2.676 117.307 119.950 0.056 0.000 2.262 120 F HA -0.028 4.453 4.527 -0.077 0.000 0.292 120 F C 0.061 175.805 175.800 -0.094 0.000 1.081 120 F CA 1.127 59.101 58.000 -0.043 0.000 1.355 120 F CB 1.301 40.270 39.000 -0.052 0.000 1.069 120 F HN -0.629 7.818 8.300 0.508 0.157 0.506 121 G N -3.752 105.195 108.800 0.245 0.000 2.435 121 G HA2 0.010 4.026 3.960 0.093 0.000 0.296 121 G HA3 0.010 3.999 3.960 0.049 0.000 0.296 121 G C -2.965 172.118 174.900 0.305 0.000 1.240 121 G CA -0.013 45.180 45.100 0.156 0.000 0.872 121 G HN -1.033 7.550 8.290 0.489 0.000 0.480 122 E N -1.440 118.920 120.200 0.267 0.000 2.283 122 E HA 0.119 4.595 4.350 0.210 0.000 0.267 122 E C -1.323 175.468 176.600 0.318 0.000 1.045 122 E CA -0.380 56.166 56.400 0.244 0.000 0.884 122 E CB 1.783 31.572 29.700 0.149 0.000 1.106 122 E HN -0.001 8.478 8.360 0.198 0.000 0.408 123 V N 2.243 122.266 119.914 0.181 0.000 2.638 123 V HA 0.111 4.386 4.120 0.063 -0.118 0.306 123 V C -0.697 175.418 176.094 0.035 0.000 1.052 123 V CA -0.176 62.162 62.300 0.063 0.000 0.885 123 V CB 2.442 34.243 31.823 -0.036 0.000 0.999 123 V HN 0.197 8.474 8.190 0.146 0.000 0.424 124 V N 7.062 126.986 119.914 0.017 0.000 3.174 124 V HA 0.181 4.316 4.120 0.024 0.000 0.254 124 V C -0.362 175.727 176.094 -0.009 0.000 1.120 124 V CA 0.423 62.732 62.300 0.014 0.000 1.114 124 V CB 0.922 32.758 31.823 0.022 0.000 0.756 124 V HN 0.487 8.683 8.190 0.010 0.000 0.467 125 D N -1.521 118.857 120.400 -0.037 0.000 2.602 125 D HA 0.288 4.912 4.640 -0.027 0.000 0.236 125 D C -2.530 173.727 176.300 -0.072 0.000 1.209 125 D CA -0.819 53.155 54.000 -0.043 0.000 0.831 125 D CB 3.929 44.707 40.800 -0.037 0.000 1.478 125 D HN -0.429 7.905 8.370 -0.060 0.000 0.438 126 C N -0.218 119.055 119.300 -0.044 0.000 3.072 126 C HA 0.280 4.857 4.460 -0.060 -0.153 0.400 126 C C -1.697 173.290 174.990 -0.005 0.000 1.075 126 C CA -0.981 58.016 59.018 -0.035 0.000 1.272 126 C CB 1.657 29.389 27.740 -0.014 0.000 1.670 126 C HN 0.316 8.527 8.230 -0.031 0.000 0.516 127 T N 5.845 120.404 114.554 0.009 0.000 2.912 127 T HA 0.294 4.630 4.350 -0.023 0.000 0.280 127 T C -1.461 173.247 174.700 0.012 0.000 0.989 127 T CA -1.343 60.754 62.100 -0.005 0.000 0.995 127 T CB 1.238 70.079 68.868 -0.045 0.000 1.077 127 T HN 0.074 8.245 8.240 0.033 0.088 0.531 128 L N 0.339 121.546 121.223 -0.025 0.000 2.568 128 L HA 0.307 4.627 4.340 -0.034 0.000 0.262 128 L C -2.005 174.795 176.870 -0.117 0.000 0.980 128 L CA 0.362 55.175 54.840 -0.046 0.000 0.882 128 L CB 2.150 44.198 42.059 -0.019 0.000 1.198 128 L HN 0.113 8.316 8.230 -0.045 0.000 0.425 129 K N 8.452 128.717 120.400 -0.226 0.000 2.187 129 K HA 0.097 4.264 4.320 -0.254 0.000 0.242 129 K C -1.789 174.589 176.600 -0.370 0.000 1.179 129 K CA -0.656 55.413 56.287 -0.364 0.000 1.097 129 K CB -1.298 30.783 32.500 -0.697 0.000 1.634 129 K HN 0.513 8.530 8.250 -0.222 0.099 0.335 130 L N 0.120 121.218 121.223 -0.208 0.000 3.573 130 L HA 0.211 4.330 4.340 -0.367 0.000 0.335 130 L C -1.931 174.958 176.870 0.031 0.000 1.321 130 L CA -0.868 53.857 54.840 -0.191 0.000 1.009 130 L CB 1.976 43.965 42.059 -0.116 0.000 1.417 130 L HN -0.325 7.789 8.230 -0.135 0.035 0.619 131 D N 2.637 123.058 120.400 0.035 0.000 2.536 131 D HA -0.040 4.665 4.640 0.108 0.000 0.260 131 D C -0.830 175.668 176.300 0.330 0.000 1.270 131 D CA 1.048 55.126 54.000 0.130 0.000 0.934 131 D CB 0.417 41.252 40.800 0.057 0.000 1.129 131 D HN -0.597 7.744 8.370 -0.049 0.000 0.533 132 P HA 0.010 4.577 4.420 0.245 0.000 0.240 132 P C -0.950 176.353 177.300 0.005 0.000 1.190 132 P CA 1.053 64.252 63.100 0.165 0.000 0.781 132 P CB 0.299 31.986 31.700 -0.021 0.000 0.931 133 I N -2.852 117.745 120.570 0.045 0.000 3.039 133 I HA -0.008 4.145 4.170 -0.028 0.000 0.270 133 I C -0.257 175.877 176.117 0.029 0.000 1.150 133 I CA 1.389 62.694 61.300 0.007 0.000 1.448 133 I CB -0.240 37.762 38.000 0.003 0.000 1.197 133 I HN 0.041 8.253 8.210 0.078 0.045 0.450 134 T N -0.498 114.086 114.554 0.050 0.000 3.324 134 T HA -0.004 4.362 4.350 0.028 0.000 0.250 134 T C 0.406 175.145 174.700 0.066 0.000 1.059 134 T CA -0.594 61.531 62.100 0.042 0.000 0.951 134 T CB -0.284 68.601 68.868 0.027 0.000 1.030 134 T HN -0.515 7.761 8.240 0.060 0.000 0.576 135 G N 0.480 109.346 108.800 0.110 0.000 2.337 135 G HA2 -0.325 3.788 3.960 0.256 0.000 0.290 135 G HA3 -0.325 3.703 3.960 0.114 0.000 0.290 135 G C -0.083 174.887 174.900 0.117 0.000 1.003 135 G CA 0.955 46.148 45.100 0.155 0.000 0.825 135 G HN -0.060 8.189 8.290 0.109 0.106 0.509 136 R N -1.167 119.386 120.500 0.088 0.000 2.694 136 R HA 0.012 4.351 4.340 -0.003 0.000 0.334 136 R C -1.369 174.898 176.300 -0.056 0.000 1.143 136 R CA -1.194 54.911 56.100 0.007 0.000 1.073 136 R CB 0.259 30.554 30.300 -0.008 0.000 1.366 136 R HN -0.640 7.649 8.270 0.109 0.046 0.577 137 S N -1.313 114.359 115.700 -0.046 0.000 2.405 137 S HA 0.066 4.460 4.470 -0.257 -0.077 0.291 137 S C 0.134 174.497 174.600 -0.395 0.000 1.137 137 S CA -0.652 57.375 58.200 -0.289 0.000 1.061 137 S CB -0.180 62.652 63.200 -0.613 0.000 1.001 137 S HN -0.523 7.757 8.310 0.088 0.083 0.507 138 R N 6.872 127.100 120.500 -0.454 0.000 2.297 138 R HA 0.006 4.207 4.340 -0.231 0.000 0.197 138 R C 0.692 176.771 176.300 -0.367 0.000 0.943 138 R CA -0.125 55.693 56.100 -0.470 0.000 1.038 138 R CB 0.694 30.451 30.300 -0.904 0.000 0.957 138 R HN 0.420 8.243 8.270 -0.486 0.155 0.484 139 G N -2.387 106.172 108.800 -0.402 0.000 2.176 139 G HA2 -0.373 3.437 3.960 -0.250 0.000 0.253 139 G HA3 -0.373 3.595 3.960 0.013 0.000 0.253 139 G C -1.455 173.507 174.900 0.104 0.000 0.979 139 G CA 0.203 45.225 45.100 -0.131 0.000 0.641 139 G HN -0.005 7.925 8.290 -0.501 0.060 0.530 140 F N -4.436 115.483 119.950 -0.051 0.000 2.773 140 F HA 0.443 5.019 4.527 -0.047 -0.078 0.314 140 F C -2.623 173.123 175.800 -0.091 0.000 1.160 140 F CA -1.776 56.197 58.000 -0.045 0.000 0.920 140 F CB 1.257 40.298 39.000 0.068 0.000 1.323 140 F HN -0.635 7.113 8.300 -0.826 0.057 0.457 141 G N -2.912 105.887 108.800 -0.002 0.000 3.022 141 G HA2 0.573 4.613 3.960 0.051 0.000 0.284 141 G HA3 0.573 4.641 3.960 -0.006 -0.112 0.284 141 G C -3.199 171.641 174.900 -0.100 0.000 1.375 141 G CA -1.517 43.587 45.100 0.006 0.000 0.902 141 G HN 0.378 8.679 8.290 0.019 0.000 0.538 142 F N -3.631 116.161 119.950 -0.264 0.000 2.611 142 F HA 0.351 4.642 4.527 -0.394 0.000 0.324 142 F C -1.087 174.570 175.800 -0.237 0.000 1.061 142 F CA -0.869 56.952 58.000 -0.299 0.000 0.954 142 F CB 4.911 43.758 39.000 -0.256 0.000 1.301 142 F HN -0.082 8.200 8.300 0.200 0.138 0.482 143 V N -0.617 119.200 119.914 -0.161 0.000 2.789 143 V HA 0.142 4.102 4.120 -0.266 0.000 0.311 143 V C -2.279 173.621 176.094 -0.325 0.000 1.073 143 V CA -0.618 61.469 62.300 -0.355 0.000 0.921 143 V CB 4.206 35.577 31.823 -0.755 0.000 1.009 143 V HN 0.300 8.384 8.190 -0.176 0.000 0.426 144 L N 6.319 127.337 121.223 -0.341 0.000 2.442 144 L HA 0.362 4.633 4.340 -0.114 0.000 0.261 144 L C -1.696 175.044 176.870 -0.218 0.000 1.000 144 L CA -0.556 54.169 54.840 -0.191 0.000 0.882 144 L CB 2.157 44.171 42.059 -0.075 0.000 1.207 144 L HN 0.505 8.521 8.230 -0.357 0.000 0.443 145 F N 2.512 122.444 119.950 -0.031 0.000 2.426 145 F HA -0.026 4.646 4.527 0.020 -0.134 0.309 145 F C 0.854 176.663 175.800 0.015 0.000 1.246 145 F CA 0.786 58.786 58.000 -0.000 0.000 1.229 145 F CB 0.818 39.812 39.000 -0.010 0.000 1.255 145 F HN 0.085 8.393 8.300 0.013 0.000 0.558 146 K N -0.397 120.165 120.400 0.270 0.000 2.352 146 K HA 0.016 4.402 4.320 0.110 0.000 0.194 146 K C -0.415 176.256 176.600 0.118 0.000 1.038 146 K CA 0.851 57.225 56.287 0.146 0.000 1.023 146 K CB 1.518 34.092 32.500 0.124 0.000 0.840 146 K HN 0.454 8.831 8.250 0.364 0.092 0.519 147 E N -1.672 118.604 120.200 0.126 0.000 2.392 147 E HA 0.148 4.532 4.350 0.057 0.000 0.269 147 E C -0.943 175.682 176.600 0.041 0.000 0.924 147 E CA -1.650 54.789 56.400 0.064 0.000 0.784 147 E CB 3.069 32.794 29.700 0.041 0.000 1.292 147 E HN -0.637 7.831 8.360 0.180 0.000 0.447 148 S N 2.103 117.815 115.700 0.020 0.000 2.357 148 S HA -0.192 4.287 4.470 0.015 0.000 0.221 148 S C 1.700 176.279 174.600 -0.035 0.000 1.031 148 S CA 3.709 61.911 58.200 0.003 0.000 0.982 148 S CB 0.178 63.383 63.200 0.008 0.000 0.853 148 S HN 0.290 8.613 8.310 0.021 0.000 0.458 149 E N 2.391 122.572 120.200 -0.031 0.000 2.130 149 E HA -0.238 4.285 4.350 -0.038 -0.196 0.196 149 E C 2.510 179.052 176.600 -0.096 0.000 0.998 149 E CA 3.206 59.579 56.400 -0.046 0.000 0.806 149 E CB -0.286 29.398 29.700 -0.027 0.000 0.738 149 E HN -0.392 8.200 8.360 -0.015 -0.240 0.459 150 S N -1.419 114.201 115.700 -0.134 0.000 2.368 150 S HA -0.231 4.112 4.470 -0.212 0.000 0.224 150 S C 1.519 175.751 174.600 -0.613 0.000 1.029 150 S CA 3.560 61.582 58.200 -0.297 0.000 0.988 150 S CB -0.209 62.854 63.200 -0.228 0.000 0.838 150 S HN -0.396 8.028 8.310 -0.082 -0.164 0.462 151 V N 3.144 122.777 119.914 -0.468 0.000 2.270 151 V HA -0.398 3.264 4.120 -0.764 0.000 0.245 151 V C 1.755 177.719 176.094 -0.217 0.000 1.043 151 V CA 2.624 64.689 62.300 -0.391 0.000 1.014 151 V CB -0.511 31.294 31.823 -0.031 0.000 0.645 151 V HN -0.920 7.041 8.190 -0.242 0.085 0.447 152 D N -1.468 118.862 120.400 -0.117 0.000 2.158 152 D HA -0.469 4.150 4.640 -0.035 0.000 0.197 152 D C 2.001 178.277 176.300 -0.040 0.000 0.995 152 D CA 3.407 57.374 54.000 -0.056 0.000 0.846 152 D CB -0.347 40.431 40.800 -0.035 0.000 0.941 152 D HN -0.073 8.235 8.370 -0.103 0.000 0.456 153 K N -0.550 119.813 120.400 -0.062 0.000 1.978 153 K HA -0.286 4.058 4.320 0.040 0.000 0.214 153 K C 2.721 179.395 176.600 0.122 0.000 1.049 153 K CA 2.861 59.164 56.287 0.026 0.000 0.939 153 K CB -0.076 32.432 32.500 0.015 0.000 0.721 153 K HN -0.767 7.402 8.250 -0.115 0.012 0.441 154 V N 1.269 121.216 119.914 0.054 0.000 2.688 154 V HA -0.342 3.942 4.120 0.272 0.000 0.256 154 V C 0.734 176.906 176.094 0.131 0.000 1.084 154 V CA 3.014 65.298 62.300 -0.026 0.000 1.103 154 V CB -0.412 31.028 31.823 -0.638 0.000 0.688 154 V HN -0.526 7.577 8.190 -0.144 0.000 0.480 155 M N -3.172 116.458 119.600 0.050 0.000 2.541 155 M HA -0.100 4.406 4.480 0.043 0.000 0.252 155 M C 0.626 176.975 176.300 0.081 0.000 1.125 155 M CA 1.500 56.830 55.300 0.050 0.000 1.091 155 M CB -0.366 32.234 32.600 0.001 0.000 1.420 155 M HN -0.414 7.703 8.290 -0.009 0.168 0.486 156 D N -1.687 118.775 120.400 0.103 0.000 2.178 156 D HA -0.243 4.433 4.640 0.060 0.000 0.201 156 D C 0.331 176.704 176.300 0.122 0.000 0.980 156 D CA 1.997 56.052 54.000 0.092 0.000 0.842 156 D CB 0.130 40.982 40.800 0.087 0.000 0.948 156 D HN -0.114 8.124 8.370 0.107 0.197 0.472 157 Q N -0.874 119.050 119.800 0.206 0.000 2.444 157 Q HA 0.122 4.553 4.340 0.153 0.000 0.251 157 Q C -0.919 175.307 176.000 0.376 0.000 0.939 157 Q CA -0.426 55.514 55.803 0.228 0.000 0.740 157 Q CB 1.510 30.373 28.738 0.207 0.000 1.308 157 Q HN -0.527 7.891 8.270 0.272 0.016 0.461 158 K N 4.567 125.073 120.400 0.177 0.000 2.589 158 K HA 0.004 4.015 4.320 -0.515 0.000 0.204 158 K C 0.217 176.899 176.600 0.137 0.000 1.029 158 K CA 0.548 56.801 56.287 -0.056 0.000 1.177 158 K CB -0.169 32.263 32.500 -0.112 0.000 0.902 158 K HN 0.491 8.807 8.250 0.109 0.000 0.501 159 E N 0.472 120.885 120.200 0.354 0.000 2.261 159 E HA 0.001 4.462 4.350 0.185 0.000 0.308 159 E C -0.700 176.157 176.600 0.427 0.000 1.400 159 E CA -0.654 55.915 56.400 0.281 0.000 1.542 159 E CB -1.468 28.345 29.700 0.190 0.000 1.369 159 E HN 0.190 8.657 8.360 0.376 0.119 0.493 160 H N -0.452 118.733 119.070 0.192 0.000 2.423 160 H HA 0.142 4.914 4.556 0.359 0.000 0.309 160 H C 0.160 175.595 175.328 0.178 0.000 1.584 160 H CA -0.381 55.836 56.048 0.283 0.000 1.504 160 H CB 1.698 31.664 29.762 0.341 0.000 1.740 160 H HN -0.272 8.194 8.280 0.441 0.078 0.744 161 K N 0.081 120.649 120.400 0.281 0.000 2.517 161 K HA 0.090 4.567 4.320 0.041 -0.132 0.256 161 K C -1.648 174.875 176.600 -0.128 0.000 1.588 161 K CA 0.397 56.727 56.287 0.071 0.000 0.828 161 K CB 0.626 33.196 32.500 0.117 0.000 1.398 161 K HN 0.354 8.850 8.250 0.410 0.000 0.448 162 L N -0.887 120.070 121.223 -0.442 0.000 2.352 162 L HA 0.477 4.503 4.340 -0.523 0.000 0.269 162 L C 0.143 176.857 176.870 -0.261 0.000 1.034 162 L CA -0.724 53.733 54.840 -0.638 0.000 0.806 162 L CB 1.934 43.223 42.059 -1.283 0.000 1.244 162 L HN 0.055 8.068 8.230 -0.363 0.000 0.447 163 N N -1.593 117.007 118.700 -0.166 0.000 2.713 163 N HA -0.389 4.326 4.740 -0.042 0.000 0.251 163 N C -0.343 175.146 175.510 -0.036 0.000 1.117 163 N CA 1.145 54.154 53.050 -0.070 0.000 0.770 163 N CB -0.291 38.158 38.487 -0.063 0.000 1.137 163 N HN 0.701 8.982 8.380 -0.166 0.000 0.566 164 G N -5.644 103.133 108.800 -0.038 0.000 2.137 164 G HA2 -0.355 3.605 3.960 0.001 0.000 0.237 164 G HA3 -0.355 3.606 3.960 0.002 0.000 0.237 164 G C -1.087 173.811 174.900 -0.004 0.000 1.002 164 G CA 0.123 45.218 45.100 -0.007 0.000 0.702 164 G HN 0.271 8.459 8.290 -0.061 0.065 0.515 165 K N -1.535 118.852 120.400 -0.023 0.000 2.546 165 K HA 0.289 4.616 4.320 0.012 0.000 0.264 165 K C -2.048 174.546 176.600 -0.010 0.000 0.937 165 K CA -1.507 54.777 56.287 -0.005 0.000 0.833 165 K CB 4.038 36.538 32.500 0.001 0.000 1.378 165 K HN -0.259 7.791 8.250 -0.058 0.166 0.432 166 V N -0.200 119.728 119.914 0.023 0.000 3.816 166 V HA -0.144 4.072 4.120 0.081 -0.047 0.281 166 V C -0.907 175.210 176.094 0.038 0.000 1.027 166 V CA -0.936 61.395 62.300 0.052 0.000 1.032 166 V CB 0.822 32.682 31.823 0.061 0.000 1.226 166 V HN 0.030 8.236 8.190 0.028 0.000 0.448 167 I N -7.640 112.962 120.570 0.053 0.000 3.334 167 I HA 0.631 5.015 4.170 0.045 -0.187 0.316 167 I C -1.886 174.228 176.117 -0.006 0.000 1.251 167 I CA -1.861 59.465 61.300 0.043 0.000 0.929 167 I CB 3.912 41.972 38.000 0.101 0.000 1.317 167 I HN 0.005 8.256 8.210 0.069 0.000 0.479 168 D N 0.547 120.949 120.400 0.004 0.000 2.408 168 D HA 0.521 5.111 4.640 -0.084 0.000 0.261 168 D C -2.039 174.236 176.300 -0.041 0.000 1.190 168 D CA -3.136 50.836 54.000 -0.047 0.000 0.910 168 D CB 2.168 42.937 40.800 -0.052 0.000 1.097 168 D HN -0.108 8.301 8.370 0.054 -0.007 0.522 169 P HA 0.404 4.969 4.420 -0.085 -0.196 0.280 169 P C -0.981 176.266 177.300 -0.088 0.000 1.244 169 P CA -0.723 62.310 63.100 -0.111 0.000 0.784 169 P CB 1.037 32.622 31.700 -0.190 0.000 0.913 170 K N 0.200 120.565 120.400 -0.059 0.000 2.367 170 K HA 0.210 4.489 4.320 -0.068 0.000 0.272 170 K C -0.438 176.149 176.600 -0.021 0.000 1.046 170 K CA -2.123 54.129 56.287 -0.059 0.000 0.895 170 K CB 3.792 36.225 32.500 -0.112 0.000 1.512 170 K HN 0.002 8.299 8.250 -0.047 -0.075 0.433 171 R N -0.257 120.235 120.500 -0.014 0.000 4.031 171 R HA 0.005 4.360 4.340 0.025 0.000 0.269 171 R C -0.535 175.798 176.300 0.055 0.000 1.668 171 R CA -1.040 55.071 56.100 0.018 0.000 1.432 171 R CB -1.523 28.781 30.300 0.007 0.000 1.374 171 R HN 0.298 8.546 8.270 -0.036 0.000 0.681 172 A N 0.000 122.878 122.820 0.096 0.000 2.254 172 A HA 0.000 4.525 4.320 0.342 0.000 0.244 172 A CA 0.000 52.170 52.037 0.222 0.000 0.836 172 A CB 0.000 19.131 19.000 0.218 0.000 0.831 172 A HN 0.000 8.172 8.150 0.073 0.022 0.486