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 1rrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDHSLNSLNN FDFLARSFAR MHAEGRPVDI LAVTGNMDEE HRTWFCARYA DATA SEQUENCE WYCQQMMQAR ELELEH 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 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 D N -1.475 118.945 120.400 0.034 0.000 2.738 2 D HA 0.258 4.939 4.640 0.068 0.000 0.237 2 D C 0.128 176.431 176.300 0.005 0.000 1.123 2 D CA -0.908 53.100 54.000 0.013 0.000 0.856 2 D CB 1.889 42.654 40.800 -0.057 0.000 1.552 2 D HN -0.143 8.374 8.370 0.029 -0.130 0.480 3 H N 3.105 122.194 119.070 0.032 0.000 2.495 3 H HA -0.101 4.486 4.556 0.052 0.000 0.287 3 H C 0.328 175.677 175.328 0.034 0.000 1.033 3 H CA 2.187 58.257 56.048 0.038 0.000 1.307 3 H CB 0.336 30.113 29.762 0.025 0.000 1.401 3 H HN 0.519 8.917 8.280 0.196 0.000 0.555 4 S N -1.864 113.388 115.700 -0.748 0.000 2.492 4 S HA -0.056 4.282 4.470 -0.219 0.000 0.218 4 S C 0.492 174.980 174.600 -0.186 0.000 1.016 4 S CA 1.081 59.033 58.200 -0.414 0.000 0.916 4 S CB 0.493 63.363 63.200 -0.550 0.000 0.791 4 S HN -0.470 7.413 8.310 -1.068 -0.215 0.513 5 L N -0.739 120.390 121.223 -0.158 0.000 2.349 5 L HA 0.107 4.413 4.340 -0.056 0.000 0.200 5 L C 1.432 178.294 176.870 -0.012 0.000 1.064 5 L CA 1.528 56.328 54.840 -0.066 0.000 0.821 5 L CB 0.200 42.221 42.059 -0.063 0.000 1.027 5 L HN -0.576 7.686 8.230 -0.211 -0.158 0.476 6 N N -1.103 117.599 118.700 0.003 0.000 2.333 6 N HA -0.123 4.648 4.740 0.051 0.000 0.183 6 N C 1.555 177.117 175.510 0.087 0.000 1.030 6 N CA 2.705 55.784 53.050 0.048 0.000 0.867 6 N CB 0.971 39.487 38.487 0.048 0.000 1.027 6 N HN -0.410 7.858 8.380 -0.020 0.100 0.435 7 S N 1.149 116.904 115.700 0.092 0.000 2.368 7 S HA -0.251 4.301 4.470 0.137 0.000 0.224 7 S C 1.843 176.563 174.600 0.200 0.000 1.029 7 S CA 3.218 61.505 58.200 0.145 0.000 0.988 7 S CB 0.017 63.315 63.200 0.162 0.000 0.838 7 S HN 0.087 8.438 8.310 0.068 0.000 0.462 8 L N 0.576 121.878 121.223 0.132 0.000 2.027 8 L HA -0.323 4.109 4.340 0.153 0.000 0.206 8 L C 0.905 177.863 176.870 0.147 0.000 1.074 8 L CA 3.423 58.334 54.840 0.119 0.000 0.745 8 L CB -0.114 41.953 42.059 0.013 0.000 0.898 8 L HN -0.572 7.699 8.230 0.068 0.000 0.433 9 N N -2.480 116.289 118.700 0.115 0.000 2.104 9 N HA -0.436 4.372 4.740 0.113 0.000 0.190 9 N C 1.784 177.442 175.510 0.245 0.000 1.024 9 N CA 3.629 56.760 53.050 0.136 0.000 0.853 9 N CB -0.202 38.337 38.487 0.087 0.000 1.008 9 N HN -0.375 8.054 8.380 0.080 0.000 0.424 10 N N -0.374 118.481 118.700 0.258 0.000 2.142 10 N HA -0.271 4.863 4.740 0.657 0.000 0.186 10 N C 2.035 177.632 175.510 0.145 0.000 1.023 10 N CA 3.179 56.416 53.050 0.312 0.000 0.852 10 N CB 0.150 38.763 38.487 0.210 0.000 0.998 10 N HN -0.526 7.974 8.380 0.201 0.000 0.424 11 F N 0.189 120.165 119.950 0.045 0.000 2.154 11 F HA -0.427 4.109 4.527 0.015 0.000 0.301 11 F C 1.806 177.587 175.800 -0.032 0.000 1.087 11 F CA 3.758 61.751 58.000 -0.012 0.000 1.274 11 F CB -0.055 38.913 39.000 -0.054 0.000 1.009 11 F HN 0.076 8.565 8.300 0.315 0.000 0.485 12 D N -0.723 119.833 120.400 0.259 0.000 2.085 12 D HA -0.298 4.424 4.640 0.137 0.000 0.199 12 D C 2.221 178.594 176.300 0.121 0.000 0.981 12 D CA 4.086 58.181 54.000 0.158 0.000 0.834 12 D CB 0.239 41.116 40.800 0.130 0.000 0.992 12 D HN -0.517 7.998 8.370 0.262 0.012 0.457 13 F N 0.900 120.871 119.950 0.035 0.000 2.171 13 F HA -0.237 4.286 4.527 -0.007 0.000 0.300 13 F C 1.593 177.367 175.800 -0.044 0.000 1.090 13 F CA 2.600 60.592 58.000 -0.014 0.000 1.293 13 F CB 0.179 39.153 39.000 -0.043 0.000 1.013 13 F HN -0.712 7.791 8.300 0.339 0.000 0.486 14 L N -1.357 119.158 121.223 -1.180 0.000 2.240 14 L HA -0.169 3.264 4.340 -1.511 0.000 0.211 14 L C 1.681 178.385 176.870 -0.276 0.000 1.106 14 L CA 0.320 54.453 54.840 -1.178 0.000 0.793 14 L CB -1.671 39.695 42.059 -1.155 0.000 0.927 14 L HN 0.447 8.096 8.230 -0.790 0.107 0.446 15 A N 0.198 123.024 122.820 0.010 0.000 1.873 15 A HA -0.427 4.020 4.320 0.211 0.000 0.218 15 A C 1.992 179.631 177.584 0.091 0.000 1.193 15 A CA 3.576 55.692 52.037 0.132 0.000 0.629 15 A CB -0.999 18.052 19.000 0.084 0.000 0.826 15 A HN -0.136 7.779 8.150 -0.041 0.211 0.447 16 R N -3.893 116.619 120.500 0.021 0.000 2.115 16 R HA -0.249 4.121 4.340 0.051 0.000 0.230 16 R C 2.477 178.791 176.300 0.023 0.000 1.111 16 R CA 2.768 58.888 56.100 0.032 0.000 0.976 16 R CB -0.660 29.658 30.300 0.030 0.000 0.870 16 R HN -0.459 7.809 8.270 -0.005 0.000 0.445 17 S N 0.694 116.350 115.700 -0.074 0.000 2.470 17 S HA -0.140 4.318 4.470 -0.019 0.000 0.225 17 S C 1.495 176.070 174.600 -0.041 0.000 1.006 17 S CA 2.337 60.477 58.200 -0.101 0.000 0.934 17 S CB 0.126 63.165 63.200 -0.269 0.000 0.778 17 S HN -0.760 7.339 8.310 -0.167 0.110 0.517 18 F N 2.379 122.341 119.950 0.020 0.000 2.095 18 F HA -0.433 4.252 4.527 0.263 0.000 0.298 18 F C 1.703 177.577 175.800 0.123 0.000 1.104 18 F CA 4.039 62.148 58.000 0.181 0.000 1.232 18 F CB -0.209 38.945 39.000 0.257 0.000 0.987 18 F HN 0.657 8.765 8.300 0.062 0.229 0.475 19 A N -3.231 119.791 122.820 0.336 0.000 1.929 19 A HA -0.279 4.021 4.320 -0.032 0.000 0.216 19 A C 1.599 179.217 177.584 0.057 0.000 1.176 19 A CA 2.584 54.693 52.037 0.120 0.000 0.628 19 A CB -0.526 18.559 19.000 0.142 0.000 0.816 19 A HN -0.613 7.748 8.150 0.352 0.000 0.444 20 R N -1.464 119.086 120.500 0.082 0.000 2.075 20 R HA -0.259 4.114 4.340 0.054 0.000 0.232 20 R C 2.418 178.778 176.300 0.100 0.000 1.126 20 R CA 3.072 59.213 56.100 0.069 0.000 0.963 20 R CB 0.072 30.406 30.300 0.057 0.000 0.858 20 R HN -0.746 7.506 8.270 0.097 0.076 0.435 21 M N -3.296 116.392 119.600 0.146 0.000 2.460 21 M HA -0.224 4.376 4.480 0.200 0.000 0.263 21 M C 1.907 178.416 176.300 0.347 0.000 1.071 21 M CA 3.164 58.618 55.300 0.257 0.000 1.096 21 M CB -0.364 32.433 32.600 0.330 0.000 1.408 21 M HN 0.495 8.745 8.290 0.132 0.119 0.463 22 H N 0.537 119.565 119.070 -0.071 0.000 2.357 22 H HA -0.301 3.551 4.556 -1.174 0.000 0.301 22 H C 1.083 176.314 175.328 -0.162 0.000 1.082 22 H CA 3.817 59.506 56.048 -0.598 0.000 1.342 22 H CB 0.376 29.593 29.762 -0.909 0.000 1.389 22 H HN -0.489 7.671 8.280 0.074 0.165 0.511 23 A N -2.722 120.143 122.820 0.075 0.000 1.975 23 A HA -0.040 4.323 4.320 0.072 0.000 0.215 23 A C 1.273 178.909 177.584 0.087 0.000 1.170 23 A CA 1.794 53.875 52.037 0.074 0.000 0.656 23 A CB -0.139 18.894 19.000 0.056 0.000 0.821 23 A HN -0.458 7.741 8.150 0.081 0.000 0.449 24 E N -2.132 118.133 120.200 0.109 0.000 2.216 24 E HA -0.081 4.314 4.350 0.076 0.000 0.192 24 E C 0.585 177.257 176.600 0.121 0.000 0.988 24 E CA 0.078 56.539 56.400 0.101 0.000 0.834 24 E CB 0.507 30.267 29.700 0.101 0.000 0.772 24 E HN -0.443 7.989 8.360 0.119 0.000 0.479 25 G N -0.711 108.207 108.800 0.197 0.000 2.248 25 G HA2 -0.442 3.690 3.960 0.287 0.000 0.252 25 G HA3 -0.442 3.582 3.960 0.108 0.000 0.252 25 G C -1.095 173.876 174.900 0.117 0.000 1.085 25 G CA 0.106 45.315 45.100 0.182 0.000 0.845 25 G HN -0.053 8.273 8.290 0.258 0.119 0.494 26 R N -0.418 120.188 120.500 0.177 0.000 2.720 26 R HA 0.379 4.747 4.340 0.046 0.000 0.272 26 R C -2.721 173.623 176.300 0.073 0.000 0.991 26 R CA -3.227 52.934 56.100 0.101 0.000 1.010 26 R CB 1.223 31.597 30.300 0.122 0.000 1.141 26 R HN -0.591 7.851 8.270 0.288 0.000 0.494 27 P HA 0.003 4.571 4.420 -0.126 -0.224 0.271 27 P C -1.477 175.908 177.300 0.141 0.000 1.226 27 P CA -0.383 62.720 63.100 0.004 0.000 0.765 27 P CB 0.501 32.195 31.700 -0.010 0.000 0.835 28 V N 1.389 121.440 119.914 0.228 0.000 2.577 28 V HA 0.144 4.309 4.120 0.074 0.000 0.303 28 V C -1.471 174.773 176.094 0.250 0.000 1.042 28 V CA -2.265 60.145 62.300 0.183 0.000 0.872 28 V CB 3.198 35.218 31.823 0.329 0.000 0.998 28 V HN -0.140 8.212 8.190 0.269 0.000 0.423 29 D N 6.942 127.453 120.400 0.185 0.000 2.441 29 D HA -0.105 4.708 4.640 0.057 -0.138 0.243 29 D C 0.765 177.188 176.300 0.205 0.000 1.257 29 D CA 0.982 55.072 54.000 0.151 0.000 1.027 29 D CB -0.793 40.144 40.800 0.227 0.000 1.084 29 D HN 0.352 8.822 8.370 0.166 0.000 0.514 30 I N 3.774 124.318 120.570 -0.043 0.000 2.394 30 I HA -0.322 3.696 4.170 -0.253 0.000 0.251 30 I C 1.537 177.423 176.117 -0.386 0.000 1.136 30 I CA 2.363 63.484 61.300 -0.299 0.000 1.425 30 I CB -0.499 37.048 38.000 -0.756 0.000 1.079 30 I HN -0.015 7.966 8.210 -0.383 0.000 0.425 31 L N 1.215 122.298 121.223 -0.234 0.000 2.043 31 L HA -0.307 3.997 4.340 -0.059 0.000 0.212 31 L C 2.417 179.218 176.870 -0.115 0.000 1.075 31 L CA 3.378 58.156 54.840 -0.103 0.000 0.752 31 L CB -1.469 40.578 42.059 -0.019 0.000 0.891 31 L HN -0.216 7.848 8.230 -0.246 0.018 0.432 32 A N -1.348 121.423 122.820 -0.082 0.000 1.948 32 A HA -0.306 4.004 4.320 -0.017 0.000 0.220 32 A C 1.810 179.222 177.584 -0.286 0.000 1.177 32 A CA 2.931 54.919 52.037 -0.081 0.000 0.636 32 A CB -0.775 18.229 19.000 0.006 0.000 0.815 32 A HN -0.274 8.045 8.150 -0.031 -0.188 0.449 33 V N -3.432 116.136 119.914 -0.578 0.000 2.719 33 V HA -0.231 2.723 4.120 -1.944 0.000 0.252 33 V C 1.574 177.209 176.094 -0.765 0.000 1.065 33 V CA 2.604 64.202 62.300 -1.171 0.000 1.086 33 V CB -0.161 30.797 31.823 -1.442 0.000 0.700 33 V HN -0.206 7.606 8.190 -0.435 0.118 0.467 34 T N -1.676 112.553 114.554 -0.542 0.000 3.067 34 T HA -0.043 3.898 4.350 -0.681 0.000 0.261 34 T C 1.580 176.232 174.700 -0.080 0.000 1.110 34 T CA 2.108 64.021 62.100 -0.312 0.000 1.113 34 T CB -0.527 68.388 68.868 0.078 0.000 0.917 34 T HN -0.314 7.518 8.240 -0.425 0.153 0.499 35 G N 2.548 111.319 108.800 -0.048 0.000 2.446 35 G HA2 -0.320 3.664 3.960 0.040 0.000 0.217 35 G HA3 -0.320 3.669 3.960 0.050 0.000 0.217 35 G C 1.142 176.070 174.900 0.045 0.000 1.168 35 G CA 1.296 46.415 45.100 0.031 0.000 0.771 35 G HN -0.120 8.072 8.290 -0.100 0.038 0.551 36 N N -1.236 117.510 118.700 0.077 0.000 2.250 36 N HA -0.120 4.635 4.740 0.025 0.000 0.181 36 N C -0.048 175.468 175.510 0.009 0.000 1.017 36 N CA 0.372 53.449 53.050 0.046 0.000 0.866 36 N CB 0.399 38.919 38.487 0.055 0.000 0.985 36 N HN -0.348 8.109 8.380 0.128 0.000 0.429 37 M N -1.620 117.975 119.600 -0.007 0.000 4.043 37 M HA -0.401 4.140 4.480 0.101 0.000 0.157 37 M C -2.465 173.870 176.300 0.058 0.000 1.531 37 M CA 0.727 56.061 55.300 0.057 0.000 1.096 37 M CB -0.251 32.404 32.600 0.092 0.000 1.346 37 M HN -0.734 7.454 8.290 -0.053 0.070 0.195 38 D N 2.775 123.241 120.400 0.111 0.000 2.350 38 D HA 0.235 4.882 4.640 0.012 0.000 0.238 38 D C 0.168 176.541 176.300 0.121 0.000 0.989 38 D CA -1.287 52.753 54.000 0.067 0.000 0.921 38 D CB 3.392 44.194 40.800 0.004 0.000 1.297 38 D HN -0.029 8.460 8.370 0.199 0.000 0.490 39 E N 1.000 121.238 120.200 0.063 0.000 2.077 39 E HA -0.329 4.066 4.350 0.075 0.000 0.193 39 E C 1.639 178.289 176.600 0.083 0.000 0.989 39 E CA 3.859 60.299 56.400 0.066 0.000 0.800 39 E CB 0.134 29.854 29.700 0.033 0.000 0.746 39 E HN 0.503 8.878 8.360 0.026 0.000 0.452 40 E N -2.774 117.468 120.200 0.071 0.000 2.274 40 E HA -0.209 4.192 4.350 0.084 0.000 0.194 40 E C 2.042 178.735 176.600 0.155 0.000 0.996 40 E CA 2.544 58.995 56.400 0.085 0.000 0.840 40 E CB -0.261 29.459 29.700 0.032 0.000 0.772 40 E HN -0.540 8.102 8.360 0.042 -0.257 0.491 41 H N -0.641 118.459 119.070 0.050 0.000 2.457 41 H HA -0.184 4.395 4.556 0.038 0.000 0.294 41 H C 1.657 177.145 175.328 0.266 0.000 1.064 41 H CA 2.970 59.076 56.048 0.097 0.000 1.330 41 H CB 0.056 29.827 29.762 0.016 0.000 1.395 41 H HN -0.186 8.071 8.280 0.202 0.144 0.541 42 R N -1.740 118.799 120.500 0.066 0.000 2.088 42 R HA -0.335 4.014 4.340 0.014 0.000 0.232 42 R C 2.115 178.466 176.300 0.084 0.000 1.136 42 R CA 3.727 59.856 56.100 0.048 0.000 0.926 42 R CB -0.527 29.826 30.300 0.089 0.000 0.837 42 R HN -0.616 7.713 8.270 0.145 0.029 0.429 43 T N -0.185 114.434 114.554 0.109 0.000 2.867 43 T HA -0.298 4.105 4.350 0.089 0.000 0.268 43 T C 1.240 176.022 174.700 0.137 0.000 1.057 43 T CA 3.785 65.949 62.100 0.107 0.000 1.136 43 T CB -0.091 68.832 68.868 0.091 0.000 0.874 43 T HN -0.216 8.088 8.240 0.107 0.000 0.466 44 W N 1.822 123.106 121.300 -0.027 0.000 2.354 44 W HA -0.346 4.291 4.660 -0.039 0.000 0.315 44 W C 1.061 177.595 176.519 0.025 0.000 1.206 44 W CA 3.017 60.340 57.345 -0.038 0.000 1.290 44 W CB -0.081 29.344 29.460 -0.058 0.000 1.152 44 W HN -0.358 7.909 8.180 0.296 0.091 0.489 45 F N 0.490 120.356 119.950 -0.139 0.000 2.365 45 F HA -0.258 4.027 4.527 -0.404 0.000 0.300 45 F C 2.201 177.960 175.800 -0.069 0.000 1.090 45 F CA 1.127 58.924 58.000 -0.338 0.000 1.408 45 F CB -1.021 37.602 39.000 -0.627 0.000 1.060 45 F HN 0.384 8.685 8.300 0.187 0.112 0.534 46 C N 0.146 119.585 119.300 0.232 0.000 2.413 46 C HA -0.545 4.102 4.460 0.313 0.000 0.278 46 C C 1.615 176.718 174.990 0.188 0.000 1.224 46 C CA 5.351 64.502 59.018 0.223 0.000 1.732 46 C CB -0.788 27.020 27.740 0.115 0.000 2.050 46 C HN -0.471 7.714 8.230 0.170 0.147 0.463 47 A N -2.623 120.252 122.820 0.092 0.000 2.067 47 A HA -0.161 4.238 4.320 0.131 0.000 0.217 47 A C 1.812 179.542 177.584 0.243 0.000 1.156 47 A CA 2.605 54.703 52.037 0.101 0.000 0.683 47 A CB -0.452 18.526 19.000 -0.038 0.000 0.808 47 A HN -0.534 7.633 8.150 0.028 0.000 0.455 48 R N -2.815 117.801 120.500 0.193 0.000 2.276 48 R HA -0.092 4.783 4.340 0.891 0.000 0.196 48 R C 1.911 178.675 176.300 0.773 0.000 0.961 48 R CA 1.304 57.742 56.100 0.563 0.000 1.024 48 R CB -0.326 29.951 30.300 -0.038 0.000 0.940 48 R HN -0.207 7.955 8.270 0.035 0.129 0.480 49 Y N 1.152 121.733 120.300 0.468 0.000 2.130 49 Y HA -0.353 4.319 4.550 0.203 0.000 0.287 49 Y C 1.394 177.396 175.900 0.171 0.000 1.124 49 Y CA 3.481 61.661 58.100 0.133 0.000 1.118 49 Y CB -0.243 38.055 38.460 -0.269 0.000 0.994 49 Y HN 0.311 8.643 8.280 0.478 0.235 0.497 50 A N -1.205 121.816 122.820 0.335 0.000 1.902 50 A HA -0.336 4.063 4.320 0.131 0.000 0.217 50 A C 1.387 179.087 177.584 0.192 0.000 1.181 50 A CA 3.022 55.176 52.037 0.195 0.000 0.623 50 A CB -1.057 18.035 19.000 0.153 0.000 0.818 50 A HN -0.460 7.895 8.150 0.340 0.000 0.443 51 W N -0.247 121.091 121.300 0.063 0.000 2.332 51 W HA -0.457 4.135 4.660 -0.114 0.000 0.321 51 W C 0.869 177.399 176.519 0.018 0.000 1.219 51 W CA 4.583 61.888 57.345 -0.067 0.000 1.277 51 W CB -0.492 28.801 29.460 -0.279 0.000 1.161 51 W HN -0.628 7.827 8.180 0.458 0.000 0.476 52 Y N 0.739 120.637 120.300 -0.669 0.000 2.207 52 Y HA -0.541 3.151 4.550 -1.430 0.000 0.287 52 Y C 2.218 177.905 175.900 -0.355 0.000 1.156 52 Y CA 3.782 61.362 58.100 -0.865 0.000 1.182 52 Y CB -0.311 37.877 38.460 -0.453 0.000 0.979 52 Y HN -0.211 8.067 8.280 0.184 0.112 0.521 53 C N -0.938 118.301 119.300 -0.103 0.000 2.429 53 C HA -0.495 3.898 4.460 -0.112 0.000 0.277 53 C C 1.760 176.630 174.990 -0.199 0.000 1.262 53 C CA 4.200 63.155 59.018 -0.105 0.000 1.733 53 C CB 0.025 27.789 27.740 0.040 0.000 2.010 53 C HN -0.011 8.177 8.230 0.099 0.101 0.483 54 Q N -0.254 119.444 119.800 -0.170 0.000 2.212 54 Q HA -0.264 4.006 4.340 -0.117 0.000 0.199 54 Q C 2.091 177.969 176.000 -0.204 0.000 0.950 54 Q CA 2.391 58.108 55.803 -0.142 0.000 0.863 54 Q CB -0.502 28.197 28.738 -0.067 0.000 0.944 54 Q HN 0.094 8.286 8.270 -0.130 0.000 0.465 55 Q N -0.983 118.626 119.800 -0.318 0.000 2.137 55 Q HA -0.140 4.093 4.340 -0.179 0.000 0.198 55 Q C 2.229 178.010 176.000 -0.365 0.000 0.960 55 Q CA 2.345 57.965 55.803 -0.305 0.000 0.847 55 Q CB -0.313 28.200 28.738 -0.374 0.000 0.915 55 Q HN 0.185 8.215 8.270 -0.402 0.000 0.448 56 M N 0.249 119.497 119.600 -0.587 0.000 2.156 56 M HA -0.231 3.988 4.480 -0.435 0.000 0.264 56 M C 1.451 177.549 176.300 -0.338 0.000 1.067 56 M CA 2.585 57.540 55.300 -0.575 0.000 1.131 56 M CB 0.292 32.198 32.600 -1.156 0.000 1.368 56 M HN -0.028 7.700 8.290 -0.754 0.109 0.416 57 M N -2.686 116.737 119.600 -0.296 0.000 2.279 57 M HA -0.262 4.129 4.480 -0.148 0.000 0.264 57 M C 1.575 177.798 176.300 -0.129 0.000 1.062 57 M CA 2.888 58.085 55.300 -0.171 0.000 1.099 57 M CB -0.882 31.635 32.600 -0.138 0.000 1.394 57 M HN -0.637 7.442 8.290 -0.352 0.000 0.426 58 Q N -2.246 117.471 119.800 -0.138 0.000 2.392 58 Q HA 0.007 4.302 4.340 -0.074 0.000 0.203 58 Q C 0.331 176.278 176.000 -0.088 0.000 0.917 58 Q CA 0.220 55.967 55.803 -0.094 0.000 0.939 58 Q CB 0.962 29.649 28.738 -0.084 0.000 1.063 58 Q HN -0.139 7.904 8.270 -0.178 0.120 0.516 59 A N -0.873 121.876 122.820 -0.117 0.000 2.063 59 A HA -0.030 4.252 4.320 -0.064 0.000 0.211 59 A C -0.251 177.288 177.584 -0.074 0.000 1.177 59 A CA 0.554 52.536 52.037 -0.091 0.000 0.759 59 A CB 1.117 20.045 19.000 -0.120 0.000 0.857 59 A HN -0.403 7.449 8.150 -0.161 0.202 0.468 60 R N 0.070 120.518 120.500 -0.088 0.000 2.474 60 R HA -0.294 4.013 4.340 -0.056 0.000 0.339 60 R C -0.590 175.683 176.300 -0.045 0.000 1.033 60 R CA 1.262 57.324 56.100 -0.063 0.000 0.997 60 R CB -1.017 29.242 30.300 -0.069 0.000 0.963 60 R HN -0.357 7.844 8.270 -0.115 0.000 0.438 61 E N 7.126 127.306 120.200 -0.034 0.000 3.091 61 E HA 0.010 4.345 4.350 -0.024 0.000 0.264 61 E C -0.652 175.937 176.600 -0.019 0.000 1.170 61 E CA 0.816 57.201 56.400 -0.025 0.000 1.898 61 E CB 1.247 30.932 29.700 -0.024 0.000 2.460 61 E HN 0.202 8.542 8.360 -0.033 0.000 1.009 62 L N -0.353 120.860 121.223 -0.017 0.000 2.515 62 L HA 0.155 4.489 4.340 -0.011 0.000 0.202 62 L C 0.124 176.986 176.870 -0.013 0.000 1.056 62 L CA 0.821 55.654 54.840 -0.012 0.000 0.847 62 L CB 1.458 43.513 42.059 -0.008 0.000 1.131 62 L HN 0.207 8.426 8.230 -0.018 0.000 0.484 63 E N -1.470 118.721 120.200 -0.015 0.000 2.263 63 E HA 0.229 4.567 4.350 -0.020 0.000 0.264 63 E C -0.316 176.268 176.600 -0.027 0.000 0.923 63 E CA -0.751 55.638 56.400 -0.018 0.000 0.802 63 E CB 2.184 31.880 29.700 -0.007 0.000 1.228 63 E HN -0.277 8.074 8.360 -0.014 0.000 0.417 64 L N 2.378 123.577 121.223 -0.039 0.000 2.062 64 L HA -0.010 4.310 4.340 -0.033 0.000 0.202 64 L C 0.865 177.712 176.870 -0.039 0.000 1.079 64 L CA 2.853 57.668 54.840 -0.041 0.000 0.755 64 L CB 0.668 42.699 42.059 -0.048 0.000 0.913 64 L HN 0.541 8.743 8.230 -0.046 0.000 0.445 65 E N -4.558 115.591 120.200 -0.085 0.000 3.441 65 E HA 0.087 4.463 4.350 0.044 0.000 0.195 65 E C -0.875 175.735 176.600 0.018 0.000 1.172 65 E CA 0.132 56.507 56.400 -0.042 0.000 1.457 65 E CB 3.296 32.914 29.700 -0.137 0.000 1.388 65 E HN 0.173 8.450 8.360 -0.138 0.000 0.551 66 H N 0.000 119.099 119.070 0.048 0.000 2.539 66 H HA 0.000 4.636 4.556 0.046 -0.052 0.296 66 H CA 0.000 56.082 56.048 0.057 0.000 1.023 66 H CB 0.000 29.822 29.762 0.100 0.000 1.292 66 H HN 0.000 7.891 8.280 -0.648 0.000 0.496