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 2k4p_1_A DATA FIRST_RESID 22 DATA SEQUENCE SGLGEAGMSA WLRAIGLERY EEGLVHNGWD DLEFLSDITE EDLEEAGVQD DATA SEQUENCE PAHKRLLLDT LQLSK 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 22 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 22 S C 0.000 174.597 174.600 -0.004 0.000 1.055 22 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 22 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 23 G N 2.406 111.205 108.800 -0.002 0.000 3.748 23 G HA2 0.045 4.004 3.960 -0.001 0.000 0.292 23 G HA3 0.045 4.002 3.960 -0.004 0.000 0.292 23 G C -1.500 173.401 174.900 0.001 0.000 3.340 23 G CA 0.262 45.361 45.100 -0.002 0.000 0.603 23 G HN -0.312 7.977 8.290 -0.001 0.000 0.290 24 L N 2.643 123.868 121.223 0.003 0.000 2.475 24 L HA 0.313 4.656 4.340 0.005 0.000 0.253 24 L C -0.441 176.434 176.870 0.009 0.000 1.137 24 L CA 0.144 54.987 54.840 0.006 0.000 1.058 24 L CB -1.171 40.891 42.059 0.006 0.000 1.382 24 L HN 0.236 8.468 8.230 0.003 0.000 0.416 25 G N 0.681 109.487 108.800 0.010 0.000 3.824 25 G HA2 -0.090 3.880 3.960 0.017 0.000 0.198 25 G HA3 -0.090 3.878 3.960 0.015 0.000 0.198 25 G C -0.291 174.619 174.900 0.017 0.000 1.400 25 G CA 0.159 45.268 45.100 0.015 0.000 0.912 25 G HN -0.014 8.280 8.290 0.008 0.000 0.638 26 E N -1.445 118.763 120.200 0.014 0.000 2.476 26 E HA -0.269 4.088 4.350 0.012 0.000 0.251 26 E C -0.113 176.502 176.600 0.024 0.000 1.130 26 E CA 1.271 57.680 56.400 0.016 0.000 0.736 26 E CB -1.206 28.502 29.700 0.014 0.000 1.298 26 E HN 0.335 8.702 8.360 0.011 0.000 0.400 27 A N -2.603 120.235 122.820 0.030 0.000 1.649 27 A HA 0.094 4.442 4.320 0.047 0.000 0.176 27 A C 0.348 177.962 177.584 0.051 0.000 1.524 27 A CA 0.208 52.272 52.037 0.045 0.000 1.448 27 A CB 0.662 19.692 19.000 0.050 0.000 1.334 27 A HN -0.247 7.906 8.150 0.025 0.012 0.693 28 G N 0.199 109.025 108.800 0.043 0.000 4.610 28 G HA2 -0.278 3.693 3.960 0.018 0.000 0.323 28 G HA3 -0.278 3.697 3.960 0.025 0.000 0.323 28 G C 0.384 175.312 174.900 0.048 0.000 1.377 28 G CA 1.332 46.451 45.100 0.031 0.000 1.023 28 G HN -0.123 8.191 8.290 0.039 0.000 0.755 29 M N -0.572 119.073 119.600 0.073 0.000 2.404 29 M HA 0.364 4.930 4.480 0.144 0.000 0.271 29 M C 0.611 177.069 176.300 0.264 0.000 1.128 29 M CA 0.128 55.518 55.300 0.151 0.000 0.982 29 M CB 0.901 33.550 32.600 0.082 0.000 1.445 29 M HN -0.279 8.054 8.290 0.071 0.000 0.495 30 S N 4.608 120.410 115.700 0.171 0.000 2.361 30 S HA -0.309 4.246 4.470 0.142 0.000 0.214 30 S C 1.961 176.652 174.600 0.152 0.000 1.034 30 S CA 4.113 62.399 58.200 0.143 0.000 1.025 30 S CB -0.727 62.528 63.200 0.092 0.000 0.996 30 S HN -0.610 7.585 8.310 0.127 0.191 0.422 31 A N 0.047 122.947 122.820 0.133 0.000 2.076 31 A HA -0.136 4.227 4.320 0.072 0.000 0.220 31 A C 1.463 179.133 177.584 0.143 0.000 1.160 31 A CA 2.480 54.583 52.037 0.109 0.000 0.653 31 A CB -0.908 18.147 19.000 0.092 0.000 0.801 31 A HN 0.214 8.436 8.150 0.119 0.000 0.455 32 W N -1.421 119.890 121.300 0.019 0.000 2.355 32 W HA -0.289 4.380 4.660 0.014 0.000 0.309 32 W C 1.599 178.126 176.519 0.014 0.000 1.206 32 W CA 3.253 60.608 57.345 0.017 0.000 1.284 32 W CB -0.233 29.240 29.460 0.023 0.000 1.145 32 W HN -0.374 7.875 8.180 0.348 0.140 0.502 33 L N -1.962 119.312 121.223 0.084 0.000 2.465 33 L HA -0.315 3.779 4.340 -0.410 0.000 0.224 33 L C 1.924 178.721 176.870 -0.121 0.000 1.145 33 L CA 2.384 57.158 54.840 -0.111 0.000 0.834 33 L CB -0.698 41.416 42.059 0.090 0.000 0.944 33 L HN -0.349 8.063 8.230 0.303 0.000 0.451 34 R N -1.196 119.266 120.500 -0.063 0.000 2.193 34 R HA -0.032 4.468 4.340 -0.043 -0.186 0.213 34 R C 1.222 177.467 176.300 -0.091 0.000 1.055 34 R CA 1.291 57.360 56.100 -0.052 0.000 0.995 34 R CB -0.725 29.570 30.300 -0.009 0.000 0.893 34 R HN -0.571 7.499 8.270 -0.011 0.193 0.459 35 A N -1.426 121.302 122.820 -0.153 0.000 2.121 35 A HA -0.105 4.153 4.320 -0.102 0.000 0.218 35 A C 0.590 178.072 177.584 -0.171 0.000 1.154 35 A CA 2.089 54.029 52.037 -0.161 0.000 0.679 35 A CB 0.069 18.942 19.000 -0.212 0.000 0.795 35 A HN -0.423 7.472 8.150 -0.192 0.140 0.458 36 I N -8.811 111.638 120.570 -0.202 0.000 4.327 36 I HA 0.324 4.415 4.170 -0.133 0.000 0.331 36 I C 0.363 176.415 176.117 -0.107 0.000 1.348 36 I CA -0.924 60.277 61.300 -0.165 0.000 1.152 36 I CB 1.113 38.977 38.000 -0.227 0.000 1.151 36 I HN -0.766 7.147 8.210 -0.230 0.159 0.410 37 G N 1.509 110.253 108.800 -0.094 0.000 2.298 37 G HA2 -0.341 3.718 3.960 -0.045 0.000 0.287 37 G HA3 -0.341 3.593 3.960 -0.042 0.000 0.287 37 G C -1.150 173.722 174.900 -0.047 0.000 1.075 37 G CA 0.850 45.917 45.100 -0.055 0.000 0.960 37 G HN -0.288 7.806 8.290 -0.110 0.130 0.502 38 L N -0.992 120.200 121.223 -0.053 0.000 3.431 38 L HA 0.281 4.609 4.340 -0.020 0.000 0.316 38 L C 0.294 177.183 176.870 0.031 0.000 1.305 38 L CA -0.689 54.138 54.840 -0.022 0.000 0.995 38 L CB 0.690 42.717 42.059 -0.053 0.000 1.411 38 L HN 0.070 8.257 8.230 -0.071 0.000 0.610 39 E N 0.852 121.064 120.200 0.019 0.000 2.333 39 E HA -0.304 4.102 4.350 0.093 0.000 0.198 39 E C 1.406 178.032 176.600 0.044 0.000 1.007 39 E CA 2.632 59.064 56.400 0.053 0.000 0.845 39 E CB -0.869 28.855 29.700 0.040 0.000 0.766 39 E HN 0.298 8.655 8.360 -0.005 0.000 0.507 40 R N -0.621 119.877 120.500 -0.004 0.000 2.193 40 R HA -0.207 4.095 4.340 -0.064 0.000 0.229 40 R C 1.334 177.554 176.300 -0.134 0.000 1.110 40 R CA 2.432 58.481 56.100 -0.085 0.000 0.988 40 R CB -0.679 29.528 30.300 -0.155 0.000 0.871 40 R HN 0.056 8.261 8.270 -0.007 0.060 0.458 41 Y N -3.694 116.591 120.300 -0.026 0.000 2.466 41 Y HA 0.022 4.575 4.550 0.005 0.000 0.272 41 Y C 0.449 176.383 175.900 0.056 0.000 1.169 41 Y CA 0.938 59.038 58.100 -0.000 0.000 1.285 41 Y CB 0.166 38.602 38.460 -0.039 0.000 1.078 41 Y HN -0.532 7.689 8.280 0.149 0.148 0.523 42 E N 1.423 121.734 120.200 0.185 0.000 2.026 42 E HA -0.569 3.909 4.350 0.213 0.000 0.206 42 E C 1.699 178.401 176.600 0.170 0.000 1.028 42 E CA 4.264 60.770 56.400 0.177 0.000 0.845 42 E CB -0.259 29.522 29.700 0.135 0.000 0.772 42 E HN -0.054 8.175 8.360 0.138 0.214 0.462 43 E N -1.751 118.525 120.200 0.127 0.000 2.209 43 E HA -0.239 4.194 4.350 0.139 0.000 0.196 43 E C 2.544 179.250 176.600 0.176 0.000 0.993 43 E CA 2.826 59.307 56.400 0.135 0.000 0.819 43 E CB -0.787 28.971 29.700 0.095 0.000 0.745 43 E HN 0.381 8.798 8.360 0.095 0.000 0.477 44 G N -2.871 106.039 108.800 0.183 0.000 2.408 44 G HA2 -0.163 3.902 3.960 0.176 0.000 0.217 44 G HA3 -0.163 4.046 3.960 0.290 -0.075 0.217 44 G C 0.726 175.795 174.900 0.281 0.000 1.150 44 G CA 1.708 46.945 45.100 0.228 0.000 0.776 44 G HN -0.590 7.643 8.290 0.166 0.157 0.542 45 L N -1.715 119.691 121.223 0.305 0.000 2.463 45 L HA 0.003 4.672 4.340 0.549 0.000 0.219 45 L C 1.295 178.386 176.870 0.368 0.000 1.088 45 L CA 1.995 57.094 54.840 0.432 0.000 0.849 45 L CB 0.012 42.285 42.059 0.357 0.000 1.012 45 L HN -0.495 7.779 8.230 0.275 0.120 0.468 46 V N -1.311 118.748 119.914 0.242 0.000 2.548 46 V HA -0.336 3.952 4.120 0.128 -0.091 0.249 46 V C 1.528 177.669 176.094 0.079 0.000 1.055 46 V CA 3.036 65.421 62.300 0.140 0.000 1.065 46 V CB -0.372 31.515 31.823 0.106 0.000 0.681 46 V HN 0.221 8.465 8.190 0.233 0.086 0.462 47 H N -1.402 117.705 119.070 0.063 0.000 2.533 47 H HA -0.004 4.553 4.556 0.001 0.000 0.271 47 H C -0.331 174.999 175.328 0.003 0.000 1.000 47 H CA 0.829 56.891 56.048 0.024 0.000 1.149 47 H CB -0.103 29.679 29.762 0.034 0.000 1.375 47 H HN -0.485 7.935 8.280 0.265 0.019 0.582 48 N N -1.633 117.138 118.700 0.119 0.000 2.382 48 N HA 0.051 4.817 4.740 0.042 0.000 0.200 48 N C -0.178 175.170 175.510 -0.271 0.000 1.122 48 N CA 0.540 53.597 53.050 0.011 0.000 0.870 48 N CB 2.706 41.281 38.487 0.147 0.000 1.176 48 N HN -0.647 7.603 8.380 0.129 0.208 0.474 49 G N -4.290 104.305 108.800 -0.342 0.000 2.245 49 G HA2 -0.201 3.532 3.960 -0.379 0.000 0.116 49 G HA3 -0.201 3.342 3.960 -0.696 0.000 0.116 49 G C -0.923 173.535 174.900 -0.737 0.000 1.054 49 G CA -0.079 44.683 45.100 -0.563 0.000 0.728 49 G HN -0.512 7.690 8.290 -0.147 0.000 0.483 50 W N -1.692 119.585 121.300 -0.039 0.000 2.702 50 W HA 0.278 4.930 4.660 -0.014 0.000 0.369 50 W C -0.899 175.605 176.519 -0.025 0.000 0.987 50 W CA -1.523 55.813 57.345 -0.015 0.000 1.702 50 W CB 1.341 30.814 29.460 0.022 0.000 1.138 50 W HN -0.026 8.147 8.180 -0.011 0.000 0.552 51 D N -0.998 119.470 120.400 0.113 0.000 2.228 51 D HA -0.292 4.405 4.640 0.094 0.000 0.203 51 D C -0.515 175.810 176.300 0.041 0.000 0.988 51 D CA 1.939 55.978 54.000 0.065 0.000 0.864 51 D CB -0.208 40.595 40.800 0.005 0.000 0.928 51 D HN -0.271 8.118 8.370 0.032 0.000 0.469 52 D N -0.234 120.194 120.400 0.047 0.000 2.374 52 D HA 0.107 4.758 4.640 0.018 0.000 0.240 52 D C 0.426 176.757 176.300 0.051 0.000 1.229 52 D CA -0.384 53.645 54.000 0.049 0.000 0.895 52 D CB -0.617 40.227 40.800 0.075 0.000 1.046 52 D HN -0.435 7.919 8.370 0.040 0.039 0.498 53 L N 5.202 126.392 121.223 -0.055 0.000 2.189 53 L HA -0.479 3.670 4.340 -0.318 0.000 0.214 53 L C 1.996 178.784 176.870 -0.137 0.000 1.097 53 L CA 3.559 58.274 54.840 -0.207 0.000 0.764 53 L CB 0.288 42.179 42.059 -0.279 0.000 0.900 53 L HN 0.327 8.527 8.230 -0.050 0.000 0.436 54 E N -1.793 118.389 120.200 -0.030 0.000 2.051 54 E HA -0.331 3.984 4.350 -0.058 0.000 0.192 54 E C 1.381 177.995 176.600 0.023 0.000 0.991 54 E CA 2.871 59.264 56.400 -0.011 0.000 0.799 54 E CB -0.378 29.335 29.700 0.021 0.000 0.748 54 E HN 0.335 8.660 8.360 -0.006 0.032 0.449 55 F N -0.440 119.518 119.950 0.013 0.000 2.187 55 F HA -0.235 4.337 4.527 0.074 0.000 0.295 55 F C 1.712 177.629 175.800 0.196 0.000 1.091 55 F CA 3.474 61.532 58.000 0.098 0.000 1.308 55 F CB 0.882 39.935 39.000 0.089 0.000 1.030 55 F HN -0.602 7.785 8.300 0.285 0.084 0.487 56 L N -0.954 120.488 121.223 0.364 0.000 2.261 56 L HA -0.393 4.119 4.340 0.286 0.000 0.216 56 L C 1.778 178.607 176.870 -0.068 0.000 1.114 56 L CA 2.819 57.752 54.840 0.154 0.000 0.777 56 L CB -0.288 41.739 42.059 -0.053 0.000 0.910 56 L HN 0.375 8.785 8.230 0.300 0.000 0.440 57 S N -2.288 113.366 115.700 -0.077 0.000 2.507 57 S HA -0.183 4.225 4.470 -0.104 0.000 0.235 57 S C 0.626 175.193 174.600 -0.055 0.000 0.988 57 S CA 2.288 60.434 58.200 -0.090 0.000 0.944 57 S CB -0.245 62.899 63.200 -0.094 0.000 0.762 57 S HN -0.265 7.861 8.310 -0.044 0.158 0.526 58 D N -0.006 120.373 120.400 -0.035 0.000 2.433 58 D HA 0.178 4.794 4.640 -0.040 0.000 0.211 58 D C -0.776 175.530 176.300 0.011 0.000 1.114 58 D CA -0.969 53.013 54.000 -0.030 0.000 0.837 58 D CB 1.242 41.985 40.800 -0.095 0.000 0.984 58 D HN -0.135 8.050 8.370 0.011 0.191 0.505 59 I N 0.825 121.364 120.570 -0.052 0.000 2.845 59 I HA -0.332 3.742 4.170 -0.161 0.000 0.296 59 I C 0.033 176.058 176.117 -0.154 0.000 1.216 59 I CA 1.130 62.270 61.300 -0.267 0.000 1.438 59 I CB 0.597 38.144 38.000 -0.755 0.000 1.342 59 I HN -0.494 7.487 8.210 -0.056 0.196 0.577 60 T N 6.755 121.249 114.554 -0.100 0.000 2.867 60 T HA 0.178 4.506 4.350 -0.038 0.000 0.286 60 T C 0.490 175.142 174.700 -0.079 0.000 1.022 60 T CA -1.911 60.161 62.100 -0.047 0.000 0.933 60 T CB 1.559 70.437 68.868 0.017 0.000 1.280 60 T HN -0.393 7.997 8.240 -0.072 -0.193 0.566 61 E N -1.295 118.880 120.200 -0.042 0.000 2.112 61 E HA -0.251 4.059 4.350 -0.066 0.000 0.190 61 E C 2.065 178.643 176.600 -0.036 0.000 0.979 61 E CA 2.949 59.321 56.400 -0.046 0.000 0.814 61 E CB -0.100 29.583 29.700 -0.028 0.000 0.762 61 E HN 0.318 8.665 8.360 -0.022 0.000 0.460 62 E N -2.807 117.388 120.200 -0.008 0.000 2.371 62 E HA -0.220 4.134 4.350 0.006 0.000 0.194 62 E C 1.337 177.958 176.600 0.035 0.000 1.012 62 E CA 2.132 58.540 56.400 0.015 0.000 0.860 62 E CB -0.295 29.424 29.700 0.032 0.000 0.811 62 E HN 0.166 8.526 8.360 -0.000 0.000 0.502 63 D N -0.306 120.110 120.400 0.026 0.000 2.224 63 D HA -0.133 4.629 4.640 0.204 0.000 0.205 63 D C 1.899 178.189 176.300 -0.016 0.000 0.965 63 D CA 2.983 57.034 54.000 0.085 0.000 0.852 63 D CB 0.003 40.839 40.800 0.061 0.000 0.947 63 D HN -0.529 7.696 8.370 -0.004 0.143 0.494 64 L N -3.147 118.001 121.223 -0.124 0.000 2.093 64 L HA -0.303 3.892 4.340 -0.241 0.000 0.208 64 L C 1.693 178.531 176.870 -0.052 0.000 1.085 64 L CA 2.895 57.642 54.840 -0.154 0.000 0.755 64 L CB -0.205 41.754 42.059 -0.167 0.000 0.904 64 L HN -0.829 7.305 8.230 -0.116 0.027 0.435 65 E N -2.119 118.075 120.200 -0.009 0.000 2.268 65 E HA -0.310 4.120 4.350 0.014 -0.071 0.195 65 E C 2.802 179.448 176.600 0.077 0.000 0.995 65 E CA 2.722 59.138 56.400 0.027 0.000 0.836 65 E CB -0.996 28.719 29.700 0.025 0.000 0.763 65 E HN 0.095 8.446 8.360 -0.014 0.000 0.491 66 E N -1.609 118.660 120.200 0.115 0.000 2.208 66 E HA -0.216 4.208 4.350 0.124 0.000 0.193 66 E C 0.066 176.781 176.600 0.192 0.000 0.988 66 E CA 1.839 58.336 56.400 0.162 0.000 0.828 66 E CB -0.263 29.575 29.700 0.229 0.000 0.763 66 E HN -0.511 7.752 8.360 0.107 0.161 0.478 67 A N -5.002 117.944 122.820 0.211 0.000 2.308 67 A HA 0.108 4.787 4.320 0.248 -0.211 0.217 67 A C -0.955 176.764 177.584 0.225 0.000 1.216 67 A CA -0.289 51.893 52.037 0.242 0.000 0.864 67 A CB 0.968 20.144 19.000 0.294 0.000 0.902 67 A HN -0.522 7.587 8.150 0.167 0.141 0.499 68 G N -3.837 105.073 108.800 0.182 0.000 2.184 68 G HA2 -0.269 3.800 3.960 0.182 0.000 0.206 68 G HA3 -0.269 3.885 3.960 0.323 0.000 0.206 68 G C -0.002 175.045 174.900 0.244 0.000 0.995 68 G CA 0.085 45.331 45.100 0.243 0.000 0.651 68 G HN -0.570 7.603 8.290 0.140 0.201 0.511 69 V N 1.922 121.829 119.914 -0.012 0.000 2.008 69 V HA -0.115 3.694 4.120 -0.519 0.000 0.262 69 V C -1.229 174.812 176.094 -0.089 0.000 1.580 69 V CA 0.330 62.456 62.300 -0.290 0.000 1.515 69 V CB -1.784 29.771 31.823 -0.446 0.000 1.474 69 V HN -0.104 8.035 8.190 0.012 0.058 0.504 70 Q N 0.306 120.114 119.800 0.013 0.000 2.242 70 Q HA 0.034 4.369 4.340 -0.009 0.000 0.246 70 Q C -0.713 175.281 176.000 -0.011 0.000 0.883 70 Q CA -0.596 55.213 55.803 0.011 0.000 0.984 70 Q CB 0.356 29.117 28.738 0.039 0.000 1.096 70 Q HN -0.571 7.695 8.270 0.084 0.054 0.452 71 D N 0.711 121.085 120.400 -0.043 0.000 2.269 71 D HA 0.468 5.037 4.640 -0.119 0.000 0.244 71 D C -1.001 175.213 176.300 -0.142 0.000 0.992 71 D CA -3.638 50.273 54.000 -0.149 0.000 0.894 71 D CB 2.596 43.136 40.800 -0.434 0.000 1.248 71 D HN -0.459 7.790 8.370 -0.036 0.099 0.468 72 P HA -0.197 4.181 4.420 -0.070 0.000 0.215 72 P C 0.660 177.903 177.300 -0.094 0.000 1.157 72 P CA 2.203 65.245 63.100 -0.098 0.000 0.859 72 P CB 0.373 32.023 31.700 -0.083 0.000 0.786 73 A N -2.759 119.976 122.820 -0.141 0.000 2.067 73 A HA -0.205 4.093 4.320 -0.037 0.000 0.219 73 A C 1.542 179.151 177.584 0.041 0.000 1.158 73 A CA 2.318 54.315 52.037 -0.067 0.000 0.661 73 A CB -0.884 18.073 19.000 -0.072 0.000 0.801 73 A HN 0.428 8.452 8.150 -0.209 0.000 0.452 74 H N -3.245 115.783 119.070 -0.070 0.000 2.465 74 H HA -0.087 4.409 4.556 -0.100 0.000 0.289 74 H C 2.475 177.711 175.328 -0.153 0.000 1.022 74 H CA 2.054 58.025 56.048 -0.129 0.000 1.340 74 H CB 0.225 29.854 29.762 -0.222 0.000 1.437 74 H HN -0.101 7.932 8.280 -0.191 0.133 0.539 75 K N -0.509 119.883 120.400 -0.012 0.000 2.103 75 K HA -0.192 4.082 4.320 -0.077 0.000 0.204 75 K C 2.177 178.753 176.600 -0.040 0.000 1.052 75 K CA 3.485 59.742 56.287 -0.051 0.000 0.945 75 K CB 0.115 32.583 32.500 -0.054 0.000 0.722 75 K HN 0.094 8.146 8.250 -0.023 0.183 0.443 76 R N -1.402 119.080 120.500 -0.029 0.000 2.193 76 R HA -0.154 4.170 4.340 -0.027 0.000 0.213 76 R C 1.987 178.270 176.300 -0.027 0.000 1.055 76 R CA 1.556 57.640 56.100 -0.027 0.000 0.995 76 R CB -0.760 29.526 30.300 -0.025 0.000 0.893 76 R HN -0.405 7.849 8.270 -0.027 0.000 0.459 77 L N -0.561 120.647 121.223 -0.026 0.000 2.023 77 L HA -0.183 4.127 4.340 -0.050 0.000 0.205 77 L C 2.297 179.122 176.870 -0.076 0.000 1.073 77 L CA 2.659 57.470 54.840 -0.048 0.000 0.745 77 L CB -0.968 41.070 42.059 -0.034 0.000 0.900 77 L HN -0.618 7.459 8.230 -0.012 0.146 0.435 78 L N -0.774 120.413 121.223 -0.060 0.000 1.990 78 L HA -0.459 3.849 4.340 -0.055 0.000 0.213 78 L C 2.151 179.043 176.870 0.037 0.000 1.072 78 L CA 3.676 58.508 54.840 -0.013 0.000 0.755 78 L CB -0.075 41.984 42.059 0.001 0.000 0.889 78 L HN -0.695 7.501 8.230 -0.056 0.000 0.432 79 L N -2.903 118.323 121.223 0.006 0.000 2.043 79 L HA -0.481 3.877 4.340 0.031 0.000 0.212 79 L C 2.064 178.946 176.870 0.021 0.000 1.075 79 L CA 4.223 59.072 54.840 0.015 0.000 0.752 79 L CB -0.634 41.420 42.059 -0.008 0.000 0.891 79 L HN -0.679 7.541 8.230 -0.018 0.000 0.432 80 D N -3.568 116.825 120.400 -0.010 0.000 2.183 80 D HA -0.172 4.464 4.640 -0.007 0.000 0.203 80 D C 2.054 178.333 176.300 -0.034 0.000 0.969 80 D CA 3.440 57.426 54.000 -0.022 0.000 0.842 80 D CB 0.071 40.846 40.800 -0.042 0.000 0.957 80 D HN -0.581 7.680 8.370 -0.024 0.095 0.484 81 T N 2.552 117.054 114.554 -0.086 0.000 3.035 81 T HA -0.223 3.979 4.350 -0.248 0.000 0.268 81 T C 1.804 176.589 174.700 0.141 0.000 1.109 81 T CA 3.963 65.930 62.100 -0.223 0.000 1.119 81 T CB -0.260 68.178 68.868 -0.718 0.000 0.900 81 T HN 0.065 8.150 8.240 -0.086 0.104 0.503 82 L N 0.875 122.273 121.223 0.292 0.000 1.988 82 L HA -0.426 4.295 4.340 0.635 0.000 0.207 82 L C 1.138 178.140 176.870 0.221 0.000 1.071 82 L CA 3.307 58.368 54.840 0.368 0.000 0.744 82 L CB -0.397 41.779 42.059 0.196 0.000 0.893 82 L HN -0.221 7.949 8.230 0.168 0.161 0.433 83 Q N -4.268 115.604 119.800 0.119 0.000 2.224 83 Q HA -0.266 4.118 4.340 0.074 0.000 0.203 83 Q C 2.654 178.699 176.000 0.076 0.000 0.970 83 Q CA 2.150 57.999 55.803 0.077 0.000 0.865 83 Q CB 0.051 28.814 28.738 0.041 0.000 0.922 83 Q HN -0.672 7.656 8.270 0.096 0.000 0.445 84 L N 0.351 121.618 121.223 0.073 0.000 1.961 84 L HA -0.170 4.184 4.340 0.023 0.000 0.210 84 L C 1.094 178.016 176.870 0.088 0.000 1.072 84 L CA 2.534 57.399 54.840 0.041 0.000 0.749 84 L CB 0.586 42.626 42.059 -0.031 0.000 0.889 84 L HN -0.495 7.663 8.230 0.074 0.116 0.432 85 S N -2.965 112.848 115.700 0.189 0.000 2.573 85 S HA -0.033 4.534 4.470 0.161 0.000 0.244 85 S C -1.399 173.354 174.600 0.255 0.000 0.984 85 S CA -0.289 58.069 58.200 0.263 0.000 1.001 85 S CB -0.379 63.087 63.200 0.444 0.000 0.788 85 S HN -0.643 7.810 8.310 0.239 0.000 0.456 86 K N 0.000 120.508 120.400 0.179 0.000 0.000 86 K HA 0.000 4.384 4.320 0.088 -0.011 0.000 86 K CA 0.000 56.351 56.287 0.107 0.000 0.000 86 K CB 0.000 32.538 32.500 0.063 0.000 0.000 86 K HN 0.000 8.142 8.250 0.160 0.204 0.000