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 1bb8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKRRDNRGRI LKTGESQRKD GRYLYKYIDS FGEPQFVYSW KLVATDRVPA DATA SEQUENCE GKRDCISLRE KIAELQKDIH D 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 3 E HA 0.000 4.354 4.350 0.007 0.000 0.000 3 E C 0.000 176.604 176.600 0.006 0.000 0.000 3 E CA 0.000 56.404 56.400 0.006 0.000 0.000 3 E CB 0.000 29.704 29.700 0.006 0.000 0.000 4 K N 3.459 123.863 120.400 0.007 0.000 2.790 4 K HA 0.229 4.552 4.320 0.006 0.000 0.253 4 K C -1.259 175.347 176.600 0.010 0.000 1.082 4 K CA 0.108 56.399 56.287 0.007 0.000 1.067 4 K CB 0.735 33.238 32.500 0.005 0.000 1.284 4 K HN 0.109 8.364 8.250 0.008 0.000 0.529 5 R N 2.386 122.893 120.500 0.013 0.000 2.500 5 R HA 0.147 4.498 4.340 0.017 0.000 0.275 5 R C -1.011 175.300 176.300 0.019 0.000 1.051 5 R CA -0.167 55.944 56.100 0.018 0.000 1.088 5 R CB 1.105 31.418 30.300 0.022 0.000 1.063 5 R HN 0.228 8.505 8.270 0.012 0.000 0.511 6 R N -0.018 120.497 120.500 0.025 0.000 2.888 6 R HA 0.435 4.933 4.340 0.026 -0.142 0.264 6 R C -1.106 175.223 176.300 0.049 0.000 1.045 6 R CA -1.645 54.474 56.100 0.031 0.000 0.962 6 R CB 4.131 34.446 30.300 0.026 0.000 1.210 6 R HN 0.163 8.449 8.270 0.026 0.000 0.479 7 D N -1.114 119.326 120.400 0.067 0.000 2.506 7 D HA -0.005 4.695 4.640 0.100 0.000 0.272 7 D C 0.214 176.561 176.300 0.078 0.000 1.214 7 D CA -1.390 52.672 54.000 0.103 0.000 1.067 7 D CB 1.156 42.069 40.800 0.188 0.000 1.117 7 D HN -0.119 8.287 8.370 0.059 0.000 0.578 8 N N -2.151 116.596 118.700 0.078 0.000 2.585 8 N HA -0.279 4.486 4.740 0.043 0.000 0.188 8 N C 0.252 175.797 175.510 0.058 0.000 1.102 8 N CA 2.019 55.101 53.050 0.054 0.000 0.920 8 N CB 0.064 38.575 38.487 0.040 0.000 0.963 8 N HN 0.203 9.002 8.380 0.090 -0.365 0.447 9 R N -2.930 117.616 120.500 0.076 0.000 2.009 9 R HA 0.231 4.605 4.340 0.057 0.000 0.206 9 R C 0.311 176.641 176.300 0.051 0.000 1.356 9 R CA 0.497 56.638 56.100 0.067 0.000 1.088 9 R CB 0.799 31.153 30.300 0.089 0.000 0.959 9 R HN -0.334 8.276 8.270 0.097 -0.282 0.469 10 G N -3.231 105.599 108.800 0.051 0.000 4.611 10 G HA2 0.030 4.009 3.960 0.031 0.000 0.220 10 G HA3 0.030 4.007 3.960 0.029 0.000 0.220 10 G C -1.341 173.574 174.900 0.025 0.000 0.717 10 G CA -0.059 45.061 45.100 0.033 0.000 0.953 10 G HN 0.345 8.959 8.290 0.064 -0.286 0.728 11 R N 0.658 121.175 120.500 0.028 0.000 2.357 11 R HA 0.130 4.469 4.340 -0.002 0.000 0.296 11 R C -0.708 175.591 176.300 -0.002 0.000 1.052 11 R CA -0.911 55.191 56.100 0.004 0.000 0.988 11 R CB 1.195 31.488 30.300 -0.013 0.000 1.025 11 R HN -0.438 8.093 8.270 0.047 -0.233 0.469 12 I N 4.283 124.846 120.570 -0.012 0.000 2.363 12 I HA -0.055 4.281 4.170 0.001 -0.165 0.292 12 I C -0.126 175.974 176.117 -0.029 0.000 1.075 12 I CA -0.156 61.137 61.300 -0.011 0.000 1.333 12 I CB -0.048 37.946 38.000 -0.011 0.000 1.415 12 I HN 0.285 8.485 8.210 -0.016 0.000 0.502 13 L N 4.376 125.586 121.223 -0.022 0.000 2.375 13 L HA 0.318 4.610 4.340 -0.079 0.000 0.271 13 L C -0.564 176.294 176.870 -0.019 0.000 1.107 13 L CA -0.626 54.189 54.840 -0.041 0.000 0.806 13 L CB 0.765 42.809 42.059 -0.024 0.000 1.146 13 L HN -0.186 8.043 8.230 -0.002 0.000 0.447 14 K N -1.490 118.893 120.400 -0.029 0.000 2.362 14 K HA 0.026 4.345 4.320 -0.001 0.000 0.245 14 K C 0.347 176.973 176.600 0.043 0.000 1.040 14 K CA -1.842 54.443 56.287 -0.003 0.000 0.961 14 K CB 0.404 32.891 32.500 -0.022 0.000 1.252 14 K HN 0.114 8.326 8.250 -0.063 0.000 0.503 15 T N -1.254 113.333 114.554 0.056 0.000 2.937 15 T HA -0.249 4.138 4.350 0.063 0.000 0.316 15 T C 1.082 175.877 174.700 0.159 0.000 1.079 15 T CA 2.299 64.447 62.100 0.079 0.000 1.131 15 T CB 0.252 69.154 68.868 0.057 0.000 1.000 15 T HN -0.066 8.197 8.240 0.039 0.000 0.549 16 G N 7.268 116.143 108.800 0.125 0.000 2.454 16 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.225 16 G HA3 -0.299 3.756 3.960 0.159 0.000 0.225 16 G C -0.807 174.225 174.900 0.220 0.000 1.138 16 G CA 0.142 45.310 45.100 0.112 0.000 0.667 16 G HN 0.248 8.585 8.290 0.079 0.000 0.512 17 E N 1.528 121.920 120.200 0.319 0.000 2.390 17 E HA 0.304 5.058 4.350 0.360 -0.187 0.261 17 E C -0.848 175.837 176.600 0.143 0.000 1.076 17 E CA 0.659 57.212 56.400 0.255 0.000 0.905 17 E CB 0.618 30.386 29.700 0.113 0.000 0.984 17 E HN -0.725 7.711 8.360 0.275 0.089 0.427 18 S N 0.723 116.504 115.700 0.134 0.000 2.533 18 S HA 0.210 4.734 4.470 0.090 0.000 0.271 18 S C -2.473 172.188 174.600 0.102 0.000 1.143 18 S CA -1.143 57.112 58.200 0.092 0.000 0.891 18 S CB 2.489 65.714 63.200 0.042 0.000 1.105 18 S HN 0.317 8.719 8.310 0.154 0.000 0.468 19 Q N 5.531 125.377 119.800 0.076 0.000 2.316 19 Q HA 0.274 4.700 4.340 -0.095 -0.143 0.264 19 Q C -0.673 175.281 176.000 -0.077 0.000 0.987 19 Q CA -0.932 54.858 55.803 -0.022 0.000 0.852 19 Q CB 2.110 30.859 28.738 0.018 0.000 1.287 19 Q HN 0.224 8.536 8.270 0.070 0.000 0.448 20 R N 4.474 124.885 120.500 -0.147 0.000 2.546 20 R HA 0.203 4.506 4.340 -0.063 0.000 0.266 20 R C 1.371 177.615 176.300 -0.093 0.000 1.086 20 R CA -0.666 55.372 56.100 -0.103 0.000 1.160 20 R CB 0.995 31.230 30.300 -0.108 0.000 1.138 20 R HN 0.127 8.254 8.270 -0.239 0.000 0.567 21 K N 0.146 120.515 120.400 -0.051 0.000 2.442 21 K HA -0.191 4.116 4.320 -0.022 0.000 0.198 21 K C 0.031 176.623 176.600 -0.013 0.000 1.044 21 K CA 2.287 58.559 56.287 -0.025 0.000 0.948 21 K CB -0.875 31.620 32.500 -0.008 0.000 0.762 21 K HN 0.531 8.756 8.250 -0.041 0.000 0.472 22 D N -3.012 117.367 120.400 -0.034 0.000 2.333 22 D HA -0.027 4.672 4.640 0.099 0.000 0.208 22 D C 0.669 176.995 176.300 0.044 0.000 0.984 22 D CA 0.256 54.281 54.000 0.042 0.000 0.873 22 D CB -0.240 40.588 40.800 0.046 0.000 0.935 22 D HN -0.426 7.832 8.370 -0.073 0.068 0.521 23 G N -0.627 108.072 108.800 -0.169 0.000 2.259 23 G HA2 -0.323 3.492 3.960 -0.243 0.000 0.217 23 G HA3 -0.323 3.678 3.960 0.067 0.000 0.217 23 G C -1.349 173.096 174.900 -0.759 0.000 1.001 23 G CA -0.140 44.814 45.100 -0.243 0.000 0.627 23 G HN -0.282 7.729 8.290 -0.199 0.160 0.501 24 R N 0.071 119.863 120.500 -1.180 0.000 2.570 24 R HA -0.155 3.288 4.340 -1.496 0.000 0.277 24 R C -0.579 175.266 176.300 -0.760 0.000 1.039 24 R CA 0.232 55.515 56.100 -1.362 0.000 1.065 24 R CB -0.213 29.219 30.300 -1.447 0.000 0.964 24 R HN -0.452 7.102 8.270 -1.071 0.073 0.428 25 Y N 0.208 120.337 120.300 -0.286 0.000 2.289 25 Y HA 0.438 5.038 4.550 -0.125 -0.125 0.332 25 Y C 0.297 176.094 175.900 -0.173 0.000 1.324 25 Y CA 0.076 58.086 58.100 -0.150 0.000 1.478 25 Y CB 1.814 40.225 38.460 -0.081 0.000 1.378 25 Y HN 0.744 8.672 8.280 -0.404 0.109 0.558 26 L N -2.510 118.742 121.223 0.048 0.000 2.543 26 L HA 0.487 4.811 4.340 -0.337 -0.186 0.265 26 L C -2.578 174.322 176.870 0.052 0.000 0.945 26 L CA -0.813 53.934 54.840 -0.155 0.000 0.869 26 L CB 3.657 45.553 42.059 -0.271 0.000 1.294 26 L HN 0.213 8.546 8.230 0.171 0.000 0.405 27 Y N 4.728 124.975 120.300 -0.088 0.000 2.605 27 Y HA 0.388 5.119 4.550 0.001 -0.181 0.343 27 Y C -2.714 173.198 175.900 0.021 0.000 1.036 27 Y CA -2.173 55.918 58.100 -0.014 0.000 1.065 27 Y CB 4.521 42.964 38.460 -0.029 0.000 1.288 27 Y HN 0.054 8.344 8.280 0.017 0.000 0.481 28 K N 3.110 122.881 120.400 -1.049 0.000 2.427 28 K HA 0.678 4.800 4.320 -0.598 -0.161 0.252 28 K C -1.934 174.210 176.600 -0.759 0.000 0.931 28 K CA -1.366 54.430 56.287 -0.819 0.000 0.793 28 K CB 2.631 34.631 32.500 -0.833 0.000 1.211 28 K HN 0.075 7.065 8.250 -2.100 0.000 0.426 29 Y N 0.559 120.538 120.300 -0.535 0.000 2.655 29 Y HA 0.390 4.771 4.550 -0.281 0.000 0.336 29 Y C -2.891 172.883 175.900 -0.210 0.000 1.154 29 Y CA -2.475 55.466 58.100 -0.266 0.000 1.055 29 Y CB 2.412 40.861 38.460 -0.018 0.000 1.295 29 Y HN 0.630 8.696 8.280 -0.357 0.000 0.465 30 I N 1.787 122.136 120.570 -0.369 0.000 2.404 30 I HA 0.402 4.399 4.170 -0.523 -0.141 0.293 30 I C -0.574 175.421 176.117 -0.203 0.000 0.992 30 I CA -1.566 59.509 61.300 -0.376 0.000 1.149 30 I CB 3.041 40.944 38.000 -0.162 0.000 1.315 30 I HN 0.099 8.276 8.210 -0.056 0.000 0.446 31 D N 3.930 124.226 120.400 -0.173 0.000 2.423 31 D HA 0.169 5.024 4.640 0.360 0.000 0.255 31 D C 0.551 177.055 176.300 0.339 0.000 1.174 31 D CA -1.859 52.268 54.000 0.212 0.000 1.008 31 D CB 1.067 42.011 40.800 0.240 0.000 1.101 31 D HN -0.403 7.803 8.370 -0.274 0.000 0.516 32 S N -1.026 114.875 115.700 0.336 0.000 2.641 32 S HA -0.157 4.300 4.470 -0.022 0.000 0.239 32 S C -0.158 174.328 174.600 -0.190 0.000 0.972 32 S CA 1.390 59.574 58.200 -0.027 0.000 0.954 32 S CB -0.266 62.777 63.200 -0.262 0.000 0.767 32 S HN 0.285 8.832 8.310 0.396 0.000 0.539 33 F N -0.851 119.102 119.950 0.006 0.000 2.717 33 F HA 0.158 4.678 4.527 -0.011 0.000 0.295 33 F C 0.766 176.555 175.800 -0.018 0.000 1.117 33 F CA 0.238 58.231 58.000 -0.011 0.000 1.361 33 F CB 0.514 39.504 39.000 -0.015 0.000 1.112 33 F HN -0.409 8.371 8.300 0.586 -0.129 0.594 34 G N -1.747 107.146 108.800 0.155 0.000 2.176 34 G HA2 -0.430 3.560 3.960 0.050 0.000 0.253 34 G HA3 -0.430 3.563 3.960 0.054 0.000 0.253 34 G C -0.706 174.207 174.900 0.023 0.000 0.979 34 G CA 0.029 45.168 45.100 0.065 0.000 0.641 34 G HN -0.089 8.318 8.290 0.184 -0.006 0.530 35 E N 1.535 121.755 120.200 0.032 0.000 2.343 35 E HA 0.365 4.701 4.350 -0.022 0.000 0.269 35 E C -2.239 174.281 176.600 -0.134 0.000 1.047 35 E CA -3.098 53.281 56.400 -0.034 0.000 0.874 35 E CB -0.093 29.590 29.700 -0.028 0.000 1.033 35 E HN -0.621 7.857 8.360 0.111 -0.052 0.409 36 P HA 0.023 4.225 4.420 -0.364 0.000 0.276 36 P C -1.285 175.805 177.300 -0.350 0.000 1.230 36 P CA -0.409 62.519 63.100 -0.286 0.000 0.776 36 P CB 0.575 32.164 31.700 -0.186 0.000 0.888 37 Q N 2.952 122.390 119.800 -0.603 0.000 2.331 37 Q HA 0.325 4.578 4.340 -0.145 0.000 0.272 37 Q C -1.792 173.914 176.000 -0.490 0.000 1.062 37 Q CA -0.940 54.606 55.803 -0.428 0.000 0.806 37 Q CB 4.153 32.570 28.738 -0.534 0.000 1.312 37 Q HN 0.258 8.078 8.270 -0.750 0.000 0.431 38 F N 2.344 122.306 119.950 0.021 0.000 2.492 38 F HA 0.751 5.419 4.527 -0.016 -0.150 0.327 38 F C 0.274 176.155 175.800 0.136 0.000 1.079 38 F CA -1.250 56.769 58.000 0.031 0.000 0.967 38 F CB 2.904 41.897 39.000 -0.011 0.000 1.169 38 F HN 0.199 8.700 8.300 0.336 0.000 0.472 39 V N -1.175 118.871 119.914 0.219 0.000 2.960 39 V HA 0.462 4.796 4.120 0.357 0.000 0.315 39 V C -2.254 173.830 176.094 -0.017 0.000 1.087 39 V CA -3.297 59.137 62.300 0.224 0.000 0.982 39 V CB 2.115 34.056 31.823 0.197 0.000 1.039 39 V HN 0.757 9.033 8.190 0.142 0.000 0.437 40 Y N 0.262 120.631 120.300 0.116 0.000 2.570 40 Y HA 0.596 5.331 4.550 0.050 -0.155 0.345 40 Y C -0.334 175.593 175.900 0.045 0.000 1.014 40 Y CA -1.502 56.627 58.100 0.049 0.000 1.063 40 Y CB 4.063 42.523 38.460 -0.001 0.000 1.272 40 Y HN 0.108 8.630 8.280 0.402 0.000 0.477 41 S N -2.445 113.334 115.700 0.131 0.000 2.579 41 S HA 0.266 4.855 4.470 0.197 0.000 0.290 41 S C -1.426 173.250 174.600 0.127 0.000 1.123 41 S CA -0.997 57.297 58.200 0.158 0.000 0.894 41 S CB 1.480 64.784 63.200 0.172 0.000 1.095 41 S HN -0.183 8.156 8.310 0.049 0.000 0.450 42 W N 5.170 126.583 121.300 0.188 0.000 3.345 42 W HA 0.086 4.776 4.660 0.051 0.000 0.282 42 W C -0.606 176.080 176.519 0.278 0.000 1.302 42 W CA 0.179 57.612 57.345 0.146 0.000 1.724 42 W CB 0.367 29.872 29.460 0.074 0.000 1.104 42 W HN 0.685 9.131 8.180 0.444 0.000 0.694 43 K N -2.183 118.503 120.400 0.477 0.000 2.443 43 K HA 0.252 4.793 4.320 0.368 0.000 0.252 43 K C -1.755 174.897 176.600 0.087 0.000 0.933 43 K CA -1.213 55.261 56.287 0.312 0.000 0.792 43 K CB 2.926 35.536 32.500 0.184 0.000 1.185 43 K HN -0.737 7.654 8.250 0.396 0.097 0.425 44 L N 3.652 124.760 121.223 -0.191 0.000 2.168 44 L HA 0.059 4.065 4.340 -0.556 0.000 0.203 44 L C -1.870 174.866 176.870 -0.224 0.000 1.078 44 L CA 1.336 55.886 54.840 -0.485 0.000 0.780 44 L CB 0.994 42.608 42.059 -0.740 0.000 0.939 44 L HN 0.690 9.100 8.230 -0.060 -0.216 0.451 45 V N -3.553 116.285 119.914 -0.127 0.000 3.166 45 V HA 0.240 4.302 4.120 -0.096 0.000 0.317 45 V C 0.686 176.762 176.094 -0.031 0.000 1.136 45 V CA -2.239 60.013 62.300 -0.080 0.000 1.035 45 V CB 1.473 33.255 31.823 -0.068 0.000 1.110 45 V HN 0.148 8.971 8.190 -0.098 -0.692 0.450 46 A N -0.051 122.754 122.820 -0.025 0.000 2.119 46 A HA 0.127 4.451 4.320 0.006 0.000 0.216 46 A C 0.973 178.561 177.584 0.007 0.000 1.152 46 A CA 2.490 54.524 52.037 -0.004 0.000 0.708 46 A CB -0.332 18.662 19.000 -0.010 0.000 0.805 46 A HN 0.378 8.506 8.150 -0.036 0.000 0.460 47 T N -5.769 108.786 114.554 0.002 0.000 3.129 47 T HA 0.016 4.373 4.350 0.011 0.000 0.251 47 T C -0.388 174.327 174.700 0.025 0.000 1.117 47 T CA 0.122 62.228 62.100 0.010 0.000 1.034 47 T CB -0.617 68.253 68.868 0.003 0.000 0.968 47 T HN -0.278 7.915 8.240 -0.009 0.042 0.526 48 D N 3.515 123.936 120.400 0.036 0.000 2.393 48 D HA -0.022 4.656 4.640 0.064 0.000 0.246 48 D C -1.603 174.743 176.300 0.075 0.000 1.275 48 D CA 1.161 55.203 54.000 0.069 0.000 0.979 48 D CB 0.814 41.677 40.800 0.106 0.000 1.101 48 D HN -0.772 7.451 8.370 0.026 0.163 0.505 49 R N -1.577 118.978 120.500 0.092 0.000 2.621 49 R HA 0.320 4.697 4.340 0.061 0.000 0.284 49 R C -1.351 174.998 176.300 0.081 0.000 0.998 49 R CA -1.132 55.009 56.100 0.069 0.000 0.895 49 R CB 2.513 32.837 30.300 0.040 0.000 1.195 49 R HN 0.184 8.522 8.270 0.113 0.000 0.450 50 V N 1.203 121.147 119.914 0.050 0.000 2.649 50 V HA 0.306 4.472 4.120 0.077 0.000 0.292 50 V C -1.570 174.453 176.094 -0.119 0.000 1.055 50 V CA -3.928 58.365 62.300 -0.011 0.000 1.023 50 V CB -0.985 30.805 31.823 -0.055 0.000 0.992 50 V HN 0.046 8.259 8.190 0.039 0.000 0.480 51 P HA -0.085 4.255 4.420 -0.134 0.000 0.264 51 P C -1.151 176.028 177.300 -0.201 0.000 1.173 51 P CA 0.356 63.317 63.100 -0.232 0.000 0.761 51 P CB 0.500 31.961 31.700 -0.399 0.000 0.794 52 A N 3.049 125.791 122.820 -0.131 0.000 2.584 52 A HA -0.266 4.002 4.320 -0.087 0.000 0.239 52 A C 1.147 178.656 177.584 -0.126 0.000 1.043 52 A CA 1.797 53.772 52.037 -0.102 0.000 0.756 52 A CB -0.285 18.673 19.000 -0.071 0.000 0.963 52 A HN 0.236 8.323 8.150 -0.106 0.000 0.511 53 G N 2.483 111.217 108.800 -0.109 0.000 2.234 53 G HA2 -0.318 3.595 3.960 -0.078 0.000 0.235 53 G HA3 -0.318 3.578 3.960 -0.108 0.000 0.235 53 G C -0.352 174.467 174.900 -0.135 0.000 0.997 53 G CA -0.149 44.887 45.100 -0.106 0.000 0.623 53 G HN 0.215 8.451 8.290 -0.090 0.000 0.514 54 K N 2.489 122.773 120.400 -0.194 0.000 2.172 54 K HA 0.215 4.412 4.320 -0.204 0.000 0.276 54 K C -0.261 176.260 176.600 -0.132 0.000 1.013 54 K CA -1.163 54.982 56.287 -0.236 0.000 0.913 54 K CB 0.386 32.598 32.500 -0.481 0.000 1.055 54 K HN 0.013 8.054 8.250 -0.206 0.086 0.461 55 R N 2.121 122.576 120.500 -0.075 0.000 2.637 55 R HA -0.054 4.270 4.340 -0.028 0.000 0.269 55 R C -0.407 175.896 176.300 0.004 0.000 1.089 55 R CA -0.623 55.463 56.100 -0.024 0.000 1.177 55 R CB 0.615 30.915 30.300 -0.001 0.000 1.091 55 R HN 0.334 8.561 8.270 -0.072 0.000 0.540 56 D N -0.763 119.649 120.400 0.019 0.000 2.390 56 D HA -0.186 4.482 4.640 0.046 0.000 0.236 56 D C -0.733 175.615 176.300 0.079 0.000 1.189 56 D CA 0.917 54.944 54.000 0.045 0.000 0.887 56 D CB 0.207 41.028 40.800 0.035 0.000 1.198 56 D HN 0.156 8.533 8.370 0.011 0.000 0.444 57 C N -1.361 118.002 119.300 0.105 0.000 3.173 57 C HA 0.228 4.757 4.460 0.116 0.000 0.310 57 C C -1.936 173.117 174.990 0.105 0.000 1.306 57 C CA -1.825 57.272 59.018 0.132 0.000 1.426 57 C CB 2.738 30.610 27.740 0.220 0.000 1.800 57 C HN -0.153 8.136 8.230 0.098 0.000 0.470 58 I N 3.856 124.480 120.570 0.090 0.000 2.396 58 I HA 0.064 4.261 4.170 0.045 0.000 0.289 58 I C -0.258 175.892 176.117 0.054 0.000 1.056 58 I CA 0.434 61.768 61.300 0.057 0.000 1.365 58 I CB 0.524 38.547 38.000 0.039 0.000 1.407 58 I HN 0.365 8.634 8.210 0.099 0.000 0.509 59 S N 6.604 122.322 115.700 0.031 0.000 2.566 59 S HA -0.081 4.600 4.470 0.040 -0.187 0.280 59 S C 1.524 176.102 174.600 -0.036 0.000 1.343 59 S CA 1.321 59.525 58.200 0.006 0.000 1.036 59 S CB 0.525 63.711 63.200 -0.024 0.000 0.866 59 S HN 0.478 8.804 8.310 0.025 0.000 0.526 60 L N 3.488 124.668 121.223 -0.071 0.000 1.989 60 L HA -0.405 3.887 4.340 -0.080 0.000 0.211 60 L C 2.005 178.763 176.870 -0.186 0.000 1.071 60 L CA 4.193 58.957 54.840 -0.127 0.000 0.749 60 L CB -0.786 41.164 42.059 -0.181 0.000 0.890 60 L HN -0.203 7.982 8.230 -0.075 0.000 0.431 61 R N -2.624 117.760 120.500 -0.194 0.000 2.119 61 R HA -0.486 3.715 4.340 -0.233 0.000 0.246 61 R C 2.696 178.915 176.300 -0.135 0.000 1.146 61 R CA 3.385 59.375 56.100 -0.183 0.000 0.962 61 R CB -0.838 29.373 30.300 -0.149 0.000 0.863 61 R HN -0.684 7.472 8.270 -0.190 0.000 0.442 62 E N -1.034 119.108 120.200 -0.098 0.000 2.107 62 E HA -0.208 4.102 4.350 -0.067 0.000 0.191 62 E C 2.328 178.882 176.600 -0.076 0.000 0.982 62 E CA 2.881 59.240 56.400 -0.070 0.000 0.809 62 E CB -0.484 29.191 29.700 -0.041 0.000 0.756 62 E HN -0.041 8.263 8.360 -0.091 0.002 0.459 63 K N 0.546 120.896 120.400 -0.083 0.000 2.025 63 K HA -0.240 4.039 4.320 -0.069 0.000 0.207 63 K C 2.413 178.917 176.600 -0.160 0.000 1.049 63 K CA 3.306 59.537 56.287 -0.093 0.000 0.933 63 K CB 0.079 32.541 32.500 -0.064 0.000 0.714 63 K HN 0.241 8.247 8.250 -0.080 0.196 0.438 64 I N -0.825 119.630 120.570 -0.192 0.000 2.127 64 I HA -0.561 3.426 4.170 -0.305 0.000 0.241 64 I C 1.561 177.579 176.117 -0.165 0.000 1.075 64 I CA 3.953 65.116 61.300 -0.228 0.000 1.334 64 I CB -0.316 37.518 38.000 -0.276 0.000 1.040 64 I HN 0.566 8.543 8.210 -0.186 0.122 0.405 65 A N -0.885 121.859 122.820 -0.128 0.000 1.883 65 A HA -0.413 3.864 4.320 -0.072 0.000 0.217 65 A C 2.223 179.770 177.584 -0.062 0.000 1.186 65 A CA 3.365 55.353 52.037 -0.082 0.000 0.624 65 A CB -0.940 18.018 19.000 -0.069 0.000 0.822 65 A HN -0.334 7.733 8.150 -0.138 0.000 0.444 66 E N -1.251 118.910 120.200 -0.065 0.000 2.106 66 E HA -0.321 4.017 4.350 -0.021 0.000 0.192 66 E C 2.826 179.403 176.600 -0.039 0.000 0.984 66 E CA 2.741 59.118 56.400 -0.039 0.000 0.806 66 E CB 0.012 29.692 29.700 -0.033 0.000 0.750 66 E HN -0.508 7.806 8.360 -0.077 0.000 0.458 67 L N -1.335 119.827 121.223 -0.101 0.000 2.044 67 L HA -0.368 3.959 4.340 -0.021 0.000 0.205 67 L C 2.251 179.115 176.870 -0.010 0.000 1.075 67 L CA 3.721 58.496 54.840 -0.109 0.000 0.747 67 L CB -0.104 41.707 42.059 -0.414 0.000 0.903 67 L HN 0.487 8.522 8.230 -0.145 0.108 0.435 68 Q N -2.035 117.738 119.800 -0.045 0.000 2.123 68 Q HA -0.279 4.162 4.340 0.168 0.000 0.199 68 Q C 2.054 178.111 176.000 0.096 0.000 0.966 68 Q CA 2.884 58.726 55.803 0.066 0.000 0.845 68 Q CB 0.166 28.910 28.738 0.010 0.000 0.907 68 Q HN 0.165 8.356 8.270 -0.130 0.000 0.439 69 K N -4.673 115.754 120.400 0.044 0.000 2.288 69 K HA -0.242 4.116 4.320 0.064 0.000 0.201 69 K C 0.371 177.009 176.600 0.064 0.000 1.048 69 K CA 2.456 58.773 56.287 0.050 0.000 0.956 69 K CB 0.109 32.620 32.500 0.018 0.000 0.746 69 K HN -0.415 7.839 8.250 0.006 0.000 0.461 70 D N -2.260 118.180 120.400 0.067 0.000 2.414 70 D HA -0.038 4.634 4.640 0.052 0.000 0.237 70 D C 1.928 178.287 176.300 0.098 0.000 0.975 70 D CA 1.577 55.618 54.000 0.067 0.000 0.917 70 D CB 1.212 42.044 40.800 0.054 0.000 1.061 70 D HN -0.716 7.560 8.370 0.058 0.129 0.480 71 I N -1.236 119.421 120.570 0.147 0.000 3.680 71 I HA -0.175 4.085 4.170 0.150 0.000 0.306 71 I C -0.724 175.518 176.117 0.208 0.000 1.260 71 I CA 0.986 62.403 61.300 0.194 0.000 1.201 71 I CB -0.328 37.849 38.000 0.295 0.000 1.009 71 I HN -0.088 8.097 8.210 0.141 0.110 0.467 72 H N -2.482 116.631 119.070 0.071 0.000 3.233 72 H HA 0.090 4.666 4.556 0.034 0.000 0.232 72 H C -0.764 174.580 175.328 0.027 0.000 1.322 72 H CA -1.118 54.959 56.048 0.049 0.000 1.043 72 H CB 0.150 29.955 29.762 0.072 0.000 2.572 72 H HN -0.694 7.584 8.280 0.182 0.111 0.597 73 D N 0.000 120.431 120.400 0.052 0.000 0.000 73 D HA 0.000 4.653 4.640 0.021 0.000 0.000 73 D CA 0.000 54.021 54.000 0.036 0.000 0.000 73 D CB 0.000 40.802 40.800 0.003 0.000 0.000 73 D HN 0.000 8.391 8.370 0.035 0.000 0.000