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 2jte_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG DATA SEQUENCE KEGVFPDNFA VQIS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.882 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 A N 1.308 124.100 122.820 -0.046 0.000 2.286 2 A HA 0.338 4.616 4.320 -0.069 0.000 0.286 2 A C -0.951 176.586 177.584 -0.078 0.000 1.097 2 A CA -0.397 51.594 52.037 -0.077 0.000 0.821 2 A CB 1.241 20.166 19.000 -0.124 0.000 1.076 2 A HN 0.236 8.842 8.150 -0.043 -0.482 0.490 3 M N 2.075 121.622 119.600 -0.089 0.000 2.031 3 M HA 0.143 4.580 4.480 -0.072 0.000 0.273 3 M C -0.215 176.026 176.300 -0.099 0.000 0.904 3 M CA 0.175 55.428 55.300 -0.078 0.000 0.963 3 M CB 2.040 34.607 32.600 -0.055 0.000 1.707 3 M HN 0.322 8.551 8.290 -0.101 0.000 0.427 4 G N 2.972 111.705 108.800 -0.111 0.000 2.428 4 G HA2 -0.069 3.941 3.960 -0.165 0.000 0.290 4 G HA3 -0.069 3.813 3.960 -0.130 0.000 0.290 4 G C -0.805 174.030 174.900 -0.109 0.000 0.996 4 G CA 0.215 45.236 45.100 -0.131 0.000 1.406 4 G HN 0.462 8.691 8.290 -0.102 0.000 0.445 5 A N 3.300 126.055 122.820 -0.108 0.000 2.507 5 A HA 0.184 4.465 4.320 -0.065 0.000 0.270 5 A C -0.863 176.666 177.584 -0.092 0.000 1.318 5 A CA -0.431 51.559 52.037 -0.079 0.000 0.924 5 A CB 0.475 19.442 19.000 -0.054 0.000 1.061 5 A HN -0.363 7.714 8.150 -0.121 0.000 0.516 6 K N -3.988 116.314 120.400 -0.163 0.000 4.522 6 K HA -0.291 3.813 4.320 -0.359 0.000 0.478 6 K C -1.735 174.614 176.600 -0.418 0.000 1.162 6 K CA 0.334 56.450 56.287 -0.285 0.000 1.206 6 K CB -2.459 29.961 32.500 -0.133 0.000 1.680 6 K HN 0.034 8.072 8.250 -0.168 0.111 0.407 7 E N -1.111 118.813 120.200 -0.460 0.000 2.248 7 E HA 0.430 4.767 4.350 -0.184 -0.098 0.272 7 E C -0.883 175.400 176.600 -0.528 0.000 1.008 7 E CA -1.141 55.050 56.400 -0.348 0.000 0.856 7 E CB 2.849 32.407 29.700 -0.237 0.000 1.120 7 E HN 0.029 8.148 8.360 -0.402 0.000 0.397 8 Y N -1.599 118.732 120.300 0.051 0.000 2.524 8 Y HA 0.794 5.568 4.550 0.113 -0.157 0.347 8 Y C -1.015 174.946 175.900 0.102 0.000 1.005 8 Y CA -1.438 56.716 58.100 0.090 0.000 1.025 8 Y CB 4.526 43.042 38.460 0.093 0.000 1.275 8 Y HN 0.873 9.107 8.280 0.106 0.110 0.460 9 C N -1.828 117.633 119.300 0.268 0.000 2.994 9 C HA 0.753 5.497 4.460 0.215 -0.155 0.304 9 C C -1.915 173.130 174.990 0.093 0.000 1.273 9 C CA -3.066 56.084 59.018 0.219 0.000 1.537 9 C CB 4.370 32.330 27.740 0.366 0.000 2.001 9 C HN 0.905 9.296 8.230 0.267 0.000 0.471 10 R N 0.588 121.115 120.500 0.045 0.000 2.562 10 R HA 1.068 5.652 4.340 -0.071 -0.286 0.298 10 R C -0.444 175.803 176.300 -0.089 0.000 0.961 10 R CA -2.127 53.950 56.100 -0.038 0.000 0.881 10 R CB 4.079 34.366 30.300 -0.022 0.000 1.159 10 R HN 1.106 9.424 8.270 0.080 0.000 0.450 11 T N 3.967 118.418 114.554 -0.171 0.000 2.851 11 T HA 0.149 4.513 4.350 -0.187 -0.126 0.298 11 T C 0.352 175.011 174.700 -0.069 0.000 0.977 11 T CA 0.395 62.389 62.100 -0.176 0.000 1.126 11 T CB 0.763 69.459 68.868 -0.287 0.000 0.916 11 T HN 0.080 8.209 8.240 -0.185 0.000 0.529 12 L N 4.194 125.392 121.223 -0.041 0.000 2.513 12 L HA 0.073 4.262 4.340 -0.252 0.000 0.222 12 L C -0.132 176.449 176.870 -0.482 0.000 1.096 12 L CA 0.848 55.528 54.840 -0.267 0.000 0.857 12 L CB 0.954 42.816 42.059 -0.330 0.000 1.026 12 L HN 0.970 9.122 8.230 0.059 0.114 0.469 13 F N -3.811 116.257 119.950 0.196 0.000 2.613 13 F HA 0.376 5.015 4.527 0.186 0.000 0.310 13 F C -2.126 173.933 175.800 0.431 0.000 1.085 13 F CA -3.054 55.114 58.000 0.280 0.000 0.945 13 F CB 2.362 41.545 39.000 0.305 0.000 1.298 13 F HN -0.616 7.850 8.300 0.343 0.040 0.455 14 P HA -0.031 4.756 4.420 0.452 -0.097 0.276 14 P C -2.338 175.093 177.300 0.218 0.000 1.244 14 P CA -0.628 62.684 63.100 0.354 0.000 0.801 14 P CB 1.196 33.008 31.700 0.188 0.000 1.006 15 Y N -0.125 119.906 120.300 -0.448 0.000 2.442 15 Y HA 0.193 4.485 4.550 -0.430 0.000 0.330 15 Y C -2.326 173.165 175.900 -0.681 0.000 1.100 15 Y CA -0.572 57.065 58.100 -0.772 0.000 1.034 15 Y CB 3.788 41.334 38.460 -1.523 0.000 1.285 15 Y HN 0.675 8.740 8.280 -0.358 0.000 0.440 16 T N 8.832 122.764 114.554 -1.036 0.000 2.744 16 T HA 0.141 4.162 4.350 -0.549 0.000 0.291 16 T C -1.017 173.087 174.700 -0.993 0.000 0.957 16 T CA -0.451 61.186 62.100 -0.771 0.000 1.002 16 T CB 0.126 68.721 68.868 -0.454 0.000 0.919 16 T HN 0.252 7.878 8.240 -1.023 0.000 0.468 17 G N 4.344 112.807 108.800 -0.561 0.000 2.364 17 G HA2 0.035 4.006 3.960 -0.301 0.000 0.267 17 G HA3 0.035 4.087 3.960 -0.124 -0.166 0.267 17 G C -0.671 174.116 174.900 -0.189 0.000 1.233 17 G CA -0.387 44.538 45.100 -0.292 0.000 0.885 17 G HN 0.029 8.072 8.290 -0.412 0.000 0.490 18 T N 1.524 116.006 114.554 -0.119 0.000 3.010 18 T HA -0.060 4.234 4.350 -0.093 0.000 0.252 18 T C 0.269 174.958 174.700 -0.019 0.000 1.047 18 T CA 0.793 62.853 62.100 -0.068 0.000 1.140 18 T CB 0.788 69.635 68.868 -0.037 0.000 0.885 18 T HN 0.442 9.132 8.240 -0.074 -0.495 0.464 19 N N 0.732 119.442 118.700 0.016 0.000 2.434 19 N HA 0.005 4.749 4.740 0.008 0.000 0.266 19 N C -0.320 175.205 175.510 0.024 0.000 1.223 19 N CA -0.250 52.813 53.050 0.022 0.000 0.972 19 N CB 1.169 39.675 38.487 0.032 0.000 1.207 19 N HN -0.657 8.048 8.380 0.044 -0.299 0.525 20 E N 0.155 120.367 120.200 0.021 0.000 2.170 20 E HA -0.141 4.223 4.350 0.023 0.000 0.191 20 E C 0.086 176.716 176.600 0.050 0.000 0.981 20 E CA 2.478 58.895 56.400 0.027 0.000 0.830 20 E CB 0.294 30.005 29.700 0.018 0.000 0.775 20 E HN 0.505 8.873 8.360 0.014 0.000 0.470 21 D N -2.686 117.743 120.400 0.048 0.000 2.363 21 D HA -0.088 4.595 4.640 0.073 0.000 0.226 21 D C -0.912 175.461 176.300 0.123 0.000 1.020 21 D CA 1.253 55.292 54.000 0.065 0.000 0.892 21 D CB -0.242 40.571 40.800 0.022 0.000 0.900 21 D HN 0.011 8.399 8.370 0.030 0.000 0.531 22 E N -0.516 119.769 120.200 0.142 0.000 2.158 22 E HA 0.543 5.316 4.350 0.332 -0.224 0.271 22 E C -0.688 176.042 176.600 0.217 0.000 0.911 22 E CA -1.768 54.779 56.400 0.244 0.000 0.767 22 E CB 2.631 32.475 29.700 0.239 0.000 1.120 22 E HN -0.946 7.245 8.360 0.100 0.229 0.405 23 L N 7.910 129.322 121.223 0.316 0.000 2.290 23 L HA 0.196 4.644 4.340 0.180 0.000 0.284 23 L C -0.986 175.927 176.870 0.073 0.000 1.078 23 L CA -0.407 54.584 54.840 0.252 0.000 0.815 23 L CB 1.284 43.585 42.059 0.405 0.000 1.162 23 L HN -0.100 8.403 8.230 0.455 0.000 0.435 24 T N 7.771 122.308 114.554 -0.029 0.000 2.728 24 T HA 0.217 4.541 4.350 -0.420 -0.226 0.296 24 T C -0.692 173.956 174.700 -0.086 0.000 0.940 24 T CA 0.253 62.231 62.100 -0.202 0.000 1.013 24 T CB -0.145 68.637 68.868 -0.144 0.000 0.912 24 T HN 0.120 8.375 8.240 0.025 0.000 0.484 25 F N 3.575 123.498 119.950 -0.045 0.000 2.613 25 F HA 0.514 5.008 4.527 -0.055 0.000 0.314 25 F C -2.355 173.428 175.800 -0.027 0.000 1.075 25 F CA -2.768 55.198 58.000 -0.057 0.000 0.945 25 F CB 1.757 40.685 39.000 -0.121 0.000 1.310 25 F HN 0.790 8.609 8.300 -0.801 0.000 0.467 26 R N -0.619 120.035 120.500 0.257 0.000 2.719 26 R HA 0.181 4.611 4.340 0.150 0.000 0.233 26 R C -0.933 175.491 176.300 0.207 0.000 1.257 26 R CA -1.432 54.774 56.100 0.175 0.000 1.109 26 R CB 2.344 32.696 30.300 0.086 0.000 1.447 26 R HN 0.295 8.699 8.270 0.223 0.000 0.537 27 E N 0.121 120.399 120.200 0.130 0.000 2.249 27 E HA -0.183 4.221 4.350 0.091 0.000 0.280 27 E C 0.823 177.431 176.600 0.014 0.000 1.016 27 E CA 0.327 56.771 56.400 0.074 0.000 0.830 27 E CB 0.430 30.157 29.700 0.045 0.000 1.081 27 E HN -0.035 8.388 8.360 0.105 0.000 0.395 28 G N 6.807 115.594 108.800 -0.022 0.000 2.134 28 G HA2 -0.419 3.515 3.960 -0.044 0.000 0.209 28 G HA3 -0.419 3.527 3.960 -0.024 0.000 0.209 28 G C -0.950 173.926 174.900 -0.040 0.000 0.993 28 G CA -0.145 44.934 45.100 -0.034 0.000 0.669 28 G HN 0.294 8.562 8.290 -0.036 0.000 0.519 29 E N 0.595 120.760 120.200 -0.058 0.000 2.174 29 E HA 0.322 4.639 4.350 -0.056 0.000 0.282 29 E C -0.991 175.544 176.600 -0.108 0.000 0.992 29 E CA -1.998 54.355 56.400 -0.078 0.000 0.803 29 E CB 0.971 30.624 29.700 -0.079 0.000 1.090 29 E HN -0.127 8.161 8.360 -0.065 0.033 0.396 30 I N 5.130 125.649 120.570 -0.085 0.000 2.337 30 I HA 0.359 4.730 4.170 -0.036 -0.223 0.291 30 I C 0.140 176.189 176.117 -0.113 0.000 1.046 30 I CA -1.735 59.528 61.300 -0.061 0.000 1.324 30 I CB -0.784 37.191 38.000 -0.040 0.000 1.409 30 I HN 0.464 8.630 8.210 -0.074 0.000 0.494 31 I N 7.817 128.343 120.570 -0.073 0.000 2.460 31 I HA 0.127 4.136 4.170 -0.268 0.000 0.298 31 I C -1.091 175.078 176.117 0.087 0.000 0.989 31 I CA -1.490 59.740 61.300 -0.115 0.000 1.173 31 I CB 2.758 40.669 38.000 -0.147 0.000 1.338 31 I HN 1.045 9.134 8.210 -0.012 0.113 0.456 32 H N 4.708 123.885 119.070 0.180 0.000 2.846 32 H HA 0.204 4.861 4.556 0.169 0.000 0.278 32 H C -0.635 174.711 175.328 0.029 0.000 1.117 32 H CA -1.572 54.554 56.048 0.129 0.000 1.406 32 H CB -0.117 29.724 29.762 0.131 0.000 1.445 32 H HN 0.679 8.843 8.280 -0.194 0.000 0.469 33 L N 5.515 126.757 121.223 0.031 0.000 2.418 33 L HA -0.159 4.256 4.340 0.126 0.000 0.274 33 L C -1.509 175.316 176.870 -0.075 0.000 1.135 33 L CA 0.632 55.467 54.840 -0.008 0.000 0.870 33 L CB 0.355 42.337 42.059 -0.128 0.000 1.154 33 L HN 0.163 8.336 8.230 -0.095 0.000 0.462 34 I N 7.257 127.816 120.570 -0.019 0.000 2.685 34 I HA 0.076 4.216 4.170 -0.050 0.000 0.251 34 I C 0.108 176.170 176.117 -0.091 0.000 1.102 34 I CA -0.302 60.978 61.300 -0.034 0.000 1.442 34 I CB 0.502 38.522 38.000 0.034 0.000 1.194 34 I HN 0.725 8.858 8.210 0.044 0.104 0.448 35 S N -2.412 113.220 115.700 -0.113 0.000 2.566 35 S HA 0.288 4.649 4.470 -0.182 0.000 0.273 35 S C -0.593 173.843 174.600 -0.272 0.000 1.157 35 S CA -1.006 57.099 58.200 -0.158 0.000 0.938 35 S CB 2.890 66.046 63.200 -0.073 0.000 1.087 35 S HN -0.196 8.068 8.310 -0.078 0.000 0.474 36 K N 3.149 123.309 120.400 -0.399 0.000 2.284 36 K HA -0.049 3.700 4.320 -0.951 0.000 0.198 36 K C -0.148 176.377 176.600 -0.124 0.000 1.048 36 K CA 1.746 57.678 56.287 -0.591 0.000 0.987 36 K CB 0.467 32.515 32.500 -0.754 0.000 0.800 36 K HN 0.531 8.584 8.250 -0.328 0.000 0.486 37 E N -0.349 119.802 120.200 -0.082 0.000 2.014 37 E HA 0.040 4.421 4.350 0.051 0.000 0.275 37 E C -0.135 176.474 176.600 0.014 0.000 0.997 37 E CA -0.296 56.105 56.400 0.001 0.000 0.804 37 E CB -0.022 29.670 29.700 -0.013 0.000 1.090 37 E HN -0.195 8.087 8.360 -0.130 0.000 0.401 38 T N 0.611 115.202 114.554 0.062 0.000 3.105 38 T HA 0.074 4.438 4.350 0.024 0.000 0.253 38 T C 0.575 175.291 174.700 0.026 0.000 1.047 38 T CA -1.078 61.051 62.100 0.049 0.000 0.944 38 T CB 0.346 69.270 68.868 0.093 0.000 1.016 38 T HN 0.310 8.616 8.240 0.110 0.000 0.544 39 G N -0.046 108.775 108.800 0.035 0.000 2.254 39 G HA2 -0.333 3.638 3.960 0.019 0.000 0.225 39 G HA3 -0.333 3.629 3.960 0.003 0.000 0.225 39 G C -0.927 173.999 174.900 0.043 0.000 1.003 39 G CA -0.314 44.800 45.100 0.022 0.000 0.622 39 G HN 0.106 8.330 8.290 0.044 0.092 0.507 40 E N 1.576 121.825 120.200 0.081 0.000 2.227 40 E HA 0.255 4.666 4.350 0.102 0.000 0.268 40 E C -1.462 175.255 176.600 0.194 0.000 0.907 40 E CA -1.823 54.658 56.400 0.136 0.000 0.786 40 E CB 2.389 32.184 29.700 0.158 0.000 1.191 40 E HN -0.657 7.652 8.360 0.090 0.106 0.411 41 A N 4.893 127.815 122.820 0.169 0.000 2.316 41 A HA 0.171 4.587 4.320 0.160 0.000 0.311 41 A C -0.512 177.151 177.584 0.132 0.000 1.339 41 A CA 0.027 52.151 52.037 0.144 0.000 0.960 41 A CB -0.318 18.738 19.000 0.093 0.000 1.152 41 A HN 0.464 8.703 8.150 0.148 0.000 0.547 42 G N 2.698 111.557 108.800 0.098 0.000 2.624 42 G HA2 -0.107 3.917 3.960 -0.191 0.000 0.190 42 G HA3 -0.107 3.767 3.960 -0.142 0.000 0.190 42 G C -1.421 173.323 174.900 -0.260 0.000 1.008 42 G CA -0.253 44.776 45.100 -0.118 0.000 0.731 42 G HN -0.098 8.293 8.290 0.168 0.000 0.478 43 W N 1.178 122.462 121.300 -0.027 0.000 2.429 43 W HA 0.617 5.364 4.660 -0.158 -0.181 0.314 43 W C -0.699 175.855 176.519 0.058 0.000 1.062 43 W CA -1.009 56.302 57.345 -0.057 0.000 1.211 43 W CB 1.098 30.548 29.460 -0.017 0.000 1.305 43 W HN -0.856 7.547 8.180 0.372 0.000 0.476 44 W N 3.897 125.005 121.300 -0.320 0.000 2.578 44 W HA 0.540 5.170 4.660 -0.206 -0.093 0.346 44 W C -1.444 174.824 176.519 -0.420 0.000 1.075 44 W CA -3.071 54.004 57.345 -0.449 0.000 1.233 44 W CB 3.070 32.098 29.460 -0.719 0.000 1.358 44 W HN 1.244 9.134 8.180 -0.315 0.101 0.574 45 K N 1.895 122.321 120.400 0.044 0.000 2.235 45 K HA 0.930 5.608 4.320 0.226 -0.223 0.266 45 K C -0.888 175.859 176.600 0.245 0.000 0.980 45 K CA -1.558 54.819 56.287 0.149 0.000 0.849 45 K CB 3.209 35.770 32.500 0.103 0.000 1.098 45 K HN 1.043 9.184 8.250 0.001 0.110 0.445 46 G N 3.640 112.710 108.800 0.451 0.000 2.672 46 G HA2 0.539 4.866 3.960 0.282 0.000 0.292 46 G HA3 0.539 4.873 3.960 0.623 0.000 0.292 46 G C -3.284 171.791 174.900 0.292 0.000 1.375 46 G CA -0.691 44.665 45.100 0.426 0.000 0.890 46 G HN 0.651 9.248 8.290 0.513 0.000 0.476 47 E N 1.014 121.341 120.200 0.212 0.000 2.165 47 E HA 0.951 5.574 4.350 0.167 -0.172 0.266 47 E C -2.416 174.224 176.600 0.067 0.000 0.889 47 E CA -2.294 54.210 56.400 0.173 0.000 0.756 47 E CB 3.767 33.595 29.700 0.213 0.000 1.131 47 E HN 0.661 9.032 8.360 0.216 0.119 0.411 48 L N 6.707 127.956 121.223 0.044 0.000 2.464 48 L HA 0.434 4.678 4.340 -0.160 0.000 0.266 48 L C -1.371 175.512 176.870 0.023 0.000 0.965 48 L CA -0.320 54.496 54.840 -0.040 0.000 0.833 48 L CB 3.843 45.872 42.059 -0.050 0.000 1.296 48 L HN 0.852 9.038 8.230 0.093 0.099 0.405 49 N N 4.580 123.289 118.700 0.014 0.000 2.800 49 N HA -0.415 4.345 4.740 0.034 0.000 0.250 49 N C 0.728 176.272 175.510 0.057 0.000 1.078 49 N CA 1.228 54.300 53.050 0.036 0.000 0.804 49 N CB -0.159 38.347 38.487 0.032 0.000 1.135 49 N HN 1.059 9.428 8.380 -0.019 0.000 0.565 50 G N -4.621 104.227 108.800 0.080 0.000 2.176 50 G HA2 -0.486 3.532 3.960 0.096 0.000 0.232 50 G HA3 -0.486 3.514 3.960 0.066 0.000 0.232 50 G C -1.172 173.776 174.900 0.079 0.000 0.986 50 G CA 0.084 45.233 45.100 0.081 0.000 0.643 50 G HN 0.379 8.961 8.290 0.093 -0.236 0.522 51 K N 2.345 122.796 120.400 0.085 0.000 2.323 51 K HA 0.295 4.665 4.320 0.083 0.000 0.259 51 K C -1.748 174.925 176.600 0.120 0.000 0.947 51 K CA -1.671 54.671 56.287 0.092 0.000 0.819 51 K CB 1.562 34.114 32.500 0.086 0.000 1.109 51 K HN -0.129 7.984 8.250 0.083 0.187 0.429 52 E N 4.080 124.353 120.200 0.121 0.000 2.114 52 E HA 0.799 5.516 4.350 0.178 -0.261 0.266 52 E C -0.866 175.827 176.600 0.156 0.000 0.896 52 E CA -1.605 54.882 56.400 0.146 0.000 0.750 52 E CB 1.476 31.249 29.700 0.122 0.000 1.121 52 E HN 0.447 8.868 8.360 0.101 0.000 0.413 53 G N 1.979 110.911 108.800 0.221 0.000 2.870 53 G HA2 0.761 4.821 3.960 0.167 0.000 0.299 53 G HA3 0.761 4.919 3.960 0.232 -0.059 0.299 53 G C -2.616 172.484 174.900 0.334 0.000 1.324 53 G CA -0.502 44.737 45.100 0.232 0.000 0.808 53 G HN 0.466 8.920 8.290 0.272 0.000 0.535 54 V N -5.314 114.809 119.914 0.347 0.000 2.769 54 V HA 1.210 5.770 4.120 0.354 -0.227 0.312 54 V C -1.740 174.753 176.094 0.665 0.000 1.058 54 V CA -3.572 58.976 62.300 0.414 0.000 0.952 54 V CB 2.987 34.977 31.823 0.278 0.000 1.019 54 V HN 0.790 9.039 8.190 0.287 0.113 0.445 55 F N -1.820 118.434 119.950 0.507 0.000 2.654 55 F HA 0.621 5.308 4.527 0.267 0.000 0.308 55 F C -3.519 172.248 175.800 -0.055 0.000 1.108 55 F CA -2.991 55.171 58.000 0.269 0.000 0.957 55 F CB 0.944 40.164 39.000 0.367 0.000 1.309 55 F HN 0.852 9.211 8.300 0.099 0.000 0.446 56 P HA 0.355 4.482 4.420 -0.907 -0.251 0.271 56 P C 0.686 177.853 177.300 -0.220 0.000 1.220 56 P CA -0.701 62.033 63.100 -0.609 0.000 0.768 56 P CB 0.352 31.718 31.700 -0.556 0.000 0.848 57 D N 4.116 124.174 120.400 -0.569 0.000 2.378 57 D HA -0.373 3.864 4.640 -0.670 0.000 0.222 57 D C 1.230 177.280 176.300 -0.418 0.000 0.980 57 D CA 2.984 56.499 54.000 -0.808 0.000 0.907 57 D CB -0.719 39.044 40.800 -1.729 0.000 0.899 57 D HN 0.679 8.650 8.370 -0.666 0.000 0.527 58 N N -0.924 117.612 118.700 -0.272 0.000 2.453 58 N HA -0.156 4.434 4.740 -0.250 0.000 0.183 58 N C 0.610 176.004 175.510 -0.193 0.000 1.041 58 N CA 2.123 55.011 53.050 -0.269 0.000 0.900 58 N CB -0.493 37.763 38.487 -0.386 0.000 0.961 58 N HN 0.172 8.301 8.380 -0.284 0.080 0.443 59 F N -2.807 117.138 119.950 -0.009 0.000 2.765 59 F HA -0.025 4.696 4.527 0.323 0.000 0.302 59 F C -1.905 173.963 175.800 0.114 0.000 1.111 59 F CA 0.297 58.410 58.000 0.189 0.000 1.359 59 F CB 0.082 39.276 39.000 0.324 0.000 1.097 59 F HN -0.573 7.866 8.300 0.327 0.057 0.577 60 A N -2.884 120.021 122.820 0.141 0.000 2.527 60 A HA 0.680 5.116 4.320 0.018 -0.105 0.293 60 A C -2.655 174.933 177.584 0.006 0.000 1.117 60 A CA -1.644 50.418 52.037 0.042 0.000 0.723 60 A CB 3.648 22.688 19.000 0.066 0.000 1.313 60 A HN -0.595 7.422 8.150 0.061 0.169 0.411 61 V N -0.857 119.079 119.914 0.036 0.000 2.735 61 V HA 0.453 4.601 4.120 0.046 0.000 0.310 61 V C -1.778 174.399 176.094 0.139 0.000 1.061 61 V CA -2.373 59.962 62.300 0.059 0.000 0.913 61 V CB 4.338 36.176 31.823 0.025 0.000 1.005 61 V HN 0.760 8.968 8.190 0.030 0.000 0.428 62 Q N 6.805 126.723 119.800 0.196 0.000 2.259 62 Q HA -0.002 4.505 4.340 0.278 0.000 0.249 62 Q C -0.925 175.165 176.000 0.150 0.000 0.914 62 Q CA 0.253 56.199 55.803 0.239 0.000 0.904 62 Q CB 1.478 30.396 28.738 0.301 0.000 1.213 62 Q HN 0.338 8.713 8.270 0.175 0.000 0.428 63 I N 5.513 126.175 120.570 0.153 0.000 3.039 63 I HA 0.200 4.423 4.170 0.088 0.000 0.270 63 I C 0.022 176.214 176.117 0.125 0.000 1.150 63 I CA 0.428 61.800 61.300 0.120 0.000 1.448 63 I CB 1.224 39.297 38.000 0.121 0.000 1.197 63 I HN 0.899 9.111 8.210 0.189 0.112 0.450 64 S N 0.000 115.799 115.700 0.165 0.000 2.498 64 S HA 0.000 4.536 4.470 0.109 0.000 0.327 64 S CA 0.000 58.290 58.200 0.150 0.000 1.107 64 S CB 0.000 63.363 63.200 0.271 0.000 0.593 64 S HN 0.000 8.427 8.310 0.194 0.000 0.517