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 1adz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYKDDDDKLK PDFcFLEEDP GIcRGYITRY FYNNQTKQcE RFKYGGcLGN DATA SEQUENCE MNNFETLEEc KNIcEDGPNG F 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 D HA 0.000 4.709 4.640 0.115 0.000 0.000 1 D C 0.000 176.433 176.300 0.221 0.000 0.000 1 D CA 0.000 54.073 54.000 0.121 0.000 0.000 1 D CB 0.000 40.851 40.800 0.085 0.000 0.000 2 Y N -0.379 119.937 120.300 0.028 0.000 2.925 2 Y HA -0.315 4.254 4.550 0.032 0.000 0.464 2 Y C -1.379 174.546 175.900 0.041 0.000 1.216 2 Y CA -0.115 58.005 58.100 0.032 0.000 2.434 2 Y CB 0.151 38.627 38.460 0.028 0.000 1.252 2 Y HN 0.010 8.438 8.280 0.246 0.000 0.636 3 K N 0.160 120.512 120.400 -0.079 0.000 2.349 3 K HA 0.266 4.587 4.320 0.001 0.000 0.243 3 K C -1.426 175.197 176.600 0.039 0.000 1.058 3 K CA -1.332 54.918 56.287 -0.062 0.000 0.871 3 K CB 1.975 34.373 32.500 -0.171 0.000 1.337 3 K HN 0.173 8.280 8.250 -0.239 0.000 0.469 4 D N 1.625 122.050 120.400 0.042 0.000 2.540 4 D HA -0.044 4.646 4.640 0.083 0.000 0.237 4 D C -0.924 175.414 176.300 0.065 0.000 1.181 4 D CA 0.090 54.132 54.000 0.070 0.000 1.119 4 D CB -0.820 40.034 40.800 0.090 0.000 1.119 4 D HN 0.410 8.796 8.370 0.027 0.000 0.498 5 D N 3.198 123.656 120.400 0.096 0.000 2.349 5 D HA -0.220 4.464 4.640 0.075 0.000 0.239 5 D C 1.059 177.400 176.300 0.067 0.000 1.315 5 D CA 1.393 55.454 54.000 0.102 0.000 0.937 5 D CB 1.066 41.974 40.800 0.179 0.000 1.133 5 D HN -0.271 8.150 8.370 0.136 0.031 0.489 6 D N -3.932 116.500 120.400 0.054 0.000 3.507 6 D HA -0.392 4.265 4.640 0.028 0.000 0.208 6 D C 0.405 176.717 176.300 0.019 0.000 1.223 6 D CA 2.576 56.596 54.000 0.032 0.000 2.248 6 D CB -1.299 39.519 40.800 0.029 0.000 1.247 6 D HN 0.379 8.787 8.370 0.063 0.000 0.475 7 D N 4.158 124.572 120.400 0.023 0.000 2.745 7 D HA -0.023 4.621 4.640 0.006 0.000 0.229 7 D C -0.919 175.387 176.300 0.009 0.000 1.088 7 D CA -0.539 53.472 54.000 0.018 0.000 1.054 7 D CB -1.053 39.773 40.800 0.042 0.000 1.132 7 D HN -0.305 8.009 8.370 0.035 0.076 0.464 8 K N -0.933 119.462 120.400 -0.008 0.000 3.213 8 K HA -0.460 3.843 4.320 -0.029 0.000 0.266 8 K C -1.005 175.569 176.600 -0.045 0.000 0.911 8 K CA 1.097 57.364 56.287 -0.034 0.000 0.684 8 K CB -2.296 30.171 32.500 -0.055 0.000 1.402 8 K HN -0.026 8.150 8.250 -0.003 0.072 0.465 9 L N -9.139 112.075 121.223 -0.016 0.000 3.677 9 L HA -0.446 4.028 4.340 -0.005 -0.137 0.593 9 L C -1.347 175.513 176.870 -0.017 0.000 1.057 9 L CA 0.568 55.397 54.840 -0.018 0.000 0.993 9 L CB -2.302 39.737 42.059 -0.034 0.000 1.143 9 L HN -0.252 7.978 8.230 0.004 0.002 0.745 10 K N 0.711 121.110 120.400 -0.002 0.000 2.156 10 K HA 0.376 4.686 4.320 -0.016 0.000 0.254 10 K C -2.269 174.244 176.600 -0.144 0.000 0.950 10 K CA -3.399 52.865 56.287 -0.039 0.000 0.849 10 K CB 2.694 35.200 32.500 0.011 0.000 1.100 10 K HN -0.593 7.671 8.250 0.023 0.000 0.434 11 P HA 0.068 4.298 4.420 -0.316 0.000 0.274 11 P C -0.638 176.062 177.300 -1.000 0.000 1.291 11 P CA -0.368 62.320 63.100 -0.687 0.000 0.815 11 P CB 0.108 31.083 31.700 -1.208 0.000 0.897 12 D N 4.848 124.971 120.400 -0.461 0.000 2.218 12 D HA -0.368 4.148 4.640 -0.206 0.000 0.204 12 D C 1.766 177.884 176.300 -0.302 0.000 0.976 12 D CA 3.078 56.933 54.000 -0.242 0.000 0.853 12 D CB 0.044 40.894 40.800 0.083 0.000 0.939 12 D HN 0.329 8.577 8.370 -0.203 0.000 0.481 13 F N -2.828 117.030 119.950 -0.154 0.000 2.250 13 F HA -0.199 4.299 4.527 -0.048 0.000 0.301 13 F C 1.052 176.778 175.800 -0.123 0.000 1.077 13 F CA 1.594 59.529 58.000 -0.108 0.000 1.348 13 F CB -1.090 37.840 39.000 -0.117 0.000 1.040 13 F HN -0.276 7.891 8.300 -0.185 0.021 0.509 14 c N -0.481 117.588 118.600 -0.886 0.000 2.440 14 c HA -0.345 4.417 4.570 0.052 -0.160 0.278 14 c C 0.210 174.202 174.090 -0.162 0.000 1.295 14 c CA 4.346 60.360 56.329 -0.525 0.000 1.738 14 c CB -0.584 41.331 42.510 -0.993 0.000 1.987 14 c HN -0.321 6.781 8.230 -1.615 0.160 0.492 15 F N -6.174 113.769 119.950 -0.013 0.000 2.802 15 F HA -0.055 4.595 4.527 0.204 0.000 0.300 15 F C 0.287 176.161 175.800 0.124 0.000 1.168 15 F CA -0.052 58.004 58.000 0.093 0.000 1.433 15 F CB -0.591 38.421 39.000 0.020 0.000 1.115 15 F HN -0.772 6.884 8.300 -0.889 0.110 0.582 16 L N -0.436 120.923 121.223 0.227 0.000 2.410 16 L HA -0.021 4.424 4.340 0.176 0.000 0.273 16 L C -0.003 176.978 176.870 0.184 0.000 1.152 16 L CA -0.726 54.225 54.840 0.184 0.000 0.855 16 L CB 1.631 43.779 42.059 0.149 0.000 1.129 16 L HN -0.695 7.466 8.230 0.134 0.149 0.463 17 E N 2.769 123.045 120.200 0.128 0.000 2.485 17 E HA -0.254 4.209 4.350 0.188 0.000 0.266 17 E C -0.463 176.070 176.600 -0.112 0.000 1.090 17 E CA 0.204 56.647 56.400 0.072 0.000 0.987 17 E CB 0.165 29.878 29.700 0.021 0.000 0.974 17 E HN -0.076 8.352 8.360 0.113 0.000 0.455 18 E N 0.345 120.242 120.200 -0.505 0.000 2.392 18 E HA -0.232 3.467 4.350 -1.085 0.000 0.264 18 E C -0.984 175.284 176.600 -0.553 0.000 1.024 18 E CA 0.082 55.778 56.400 -1.174 0.000 0.903 18 E CB 0.885 29.017 29.700 -2.613 0.000 0.963 18 E HN -0.002 8.088 8.360 -0.450 0.000 0.432 19 D N 4.354 124.542 120.400 -0.354 0.000 2.479 19 D HA 0.459 5.099 4.640 -0.001 0.000 0.246 19 D C -1.599 174.867 176.300 0.278 0.000 1.336 19 D CA -2.972 51.024 54.000 -0.007 0.000 0.967 19 D CB 3.300 44.093 40.800 -0.011 0.000 1.275 19 D HN -0.082 7.973 8.370 -0.524 0.000 0.577 20 P HA 0.073 4.919 4.420 0.711 0.000 0.216 20 P C -0.439 177.097 177.300 0.394 0.000 1.156 20 P CA 0.358 63.756 63.100 0.497 0.000 0.855 20 P CB 1.080 32.989 31.700 0.347 0.000 0.786 21 G N -4.176 104.755 108.800 0.218 0.000 2.265 21 G HA2 -0.150 3.953 3.960 0.118 0.000 0.246 21 G HA3 -0.150 3.888 3.960 0.140 0.006 0.246 21 G C -1.231 173.714 174.900 0.076 0.000 1.299 21 G CA -0.608 44.574 45.100 0.137 0.000 1.117 21 G HN -0.861 7.540 8.290 0.185 0.000 0.485 22 I N -0.569 120.018 120.570 0.030 0.000 2.900 22 I HA 0.254 4.436 4.170 0.019 0.000 0.251 22 I C 0.786 176.882 176.117 -0.035 0.000 1.102 22 I CA 0.877 62.179 61.300 0.004 0.000 1.457 22 I CB 1.460 39.458 38.000 -0.004 0.000 1.285 22 I HN -0.216 8.006 8.210 0.021 0.000 0.459 23 c N 1.537 120.095 118.600 -0.070 0.000 2.638 23 c HA -0.162 4.336 4.570 -0.120 0.000 0.400 23 c C 0.669 174.644 174.090 -0.191 0.000 1.421 23 c CA 0.301 56.553 56.329 -0.127 0.000 1.492 23 c CB 0.250 42.678 42.510 -0.136 0.000 2.372 23 c HN 0.008 8.203 8.230 -0.058 0.000 0.618 24 R N 7.403 127.746 120.500 -0.261 0.000 4.559 24 R HA -0.199 3.918 4.340 -0.371 0.000 0.177 24 R C -0.346 175.468 176.300 -0.810 0.000 1.875 24 R CA 0.386 56.154 56.100 -0.554 0.000 1.509 24 R CB -2.776 27.175 30.300 -0.582 0.000 1.395 24 R HN 0.576 8.719 8.270 -0.211 0.000 0.830 25 G N 0.116 108.629 108.800 -0.478 0.000 2.396 25 G HA2 -0.138 3.619 3.960 -0.338 0.000 0.214 25 G HA3 -0.138 3.738 3.960 -0.285 -0.087 0.214 25 G C -0.650 174.113 174.900 -0.228 0.000 1.166 25 G CA 0.048 44.936 45.100 -0.353 0.000 0.793 25 G HN 0.238 8.256 8.290 -0.337 0.071 0.533 26 Y N -3.358 116.834 120.300 -0.179 0.000 2.576 26 Y HA -0.287 4.279 4.550 -0.142 -0.102 0.031 26 Y C -0.674 175.152 175.900 -0.125 0.000 1.769 26 Y CA -0.149 57.868 58.100 -0.138 0.000 1.368 26 Y CB -2.154 36.250 38.460 -0.093 0.000 2.017 26 Y HN -0.144 8.068 8.280 0.015 0.077 0.265 27 I N 0.149 120.756 120.570 0.061 0.000 3.809 27 I HA 0.102 4.297 4.170 0.043 0.000 0.325 27 I C -1.219 174.918 176.117 0.034 0.000 1.447 27 I CA -0.815 60.516 61.300 0.052 0.000 1.027 27 I CB 0.174 38.218 38.000 0.073 0.000 1.567 27 I HN 0.132 8.450 8.210 0.041 -0.083 0.616 28 T N -0.180 114.339 114.554 -0.059 0.000 2.964 28 T HA -0.383 3.820 4.350 -0.245 0.000 0.458 28 T C -0.542 174.065 174.700 -0.156 0.000 0.776 28 T CA 1.528 63.538 62.100 -0.149 0.000 2.376 28 T CB -1.277 67.548 68.868 -0.071 0.000 1.655 28 T HN -0.084 8.116 8.240 -0.068 0.000 0.574 29 R N -1.168 119.141 120.500 -0.318 0.000 2.719 29 R HA 0.212 4.683 4.340 0.202 -0.009 0.233 29 R C -0.937 175.310 176.300 -0.088 0.000 1.257 29 R CA -2.683 53.332 56.100 -0.141 0.000 1.109 29 R CB 2.308 32.391 30.300 -0.362 0.000 1.447 29 R HN -0.085 7.873 8.270 -0.520 0.000 0.537 30 Y N -4.559 116.002 120.300 0.435 0.000 2.576 30 Y HA 0.473 5.618 4.550 0.729 -0.157 0.346 30 Y C -1.253 175.233 175.900 0.977 0.000 1.018 30 Y CA -1.406 57.088 58.100 0.657 0.000 1.050 30 Y CB 4.271 42.938 38.460 0.346 0.000 1.280 30 Y HN 0.776 9.363 8.280 0.746 0.140 0.474 31 F N -4.099 116.210 119.950 0.599 0.000 2.665 31 F HA 0.493 5.550 4.527 0.703 -0.109 0.308 31 F C -2.782 173.182 175.800 0.273 0.000 1.112 31 F CA -2.144 56.084 58.000 0.379 0.000 0.972 31 F CB 3.046 41.870 39.000 -0.293 0.000 1.295 31 F HN 0.689 9.372 8.300 0.639 0.000 0.440 32 Y N 4.246 124.552 120.300 0.009 0.000 2.613 32 Y HA 0.050 4.511 4.550 -0.265 -0.070 0.354 32 Y C -1.476 174.235 175.900 -0.314 0.000 1.063 32 Y CA -0.053 57.937 58.100 -0.182 0.000 1.384 32 Y CB -0.188 38.252 38.460 -0.034 0.000 1.199 32 Y HN -0.012 8.931 8.280 0.586 -0.312 0.517 33 N N 7.195 125.394 118.700 -0.835 0.000 2.444 33 N HA 0.034 4.682 4.740 -0.152 0.000 0.271 33 N C 0.376 175.729 175.510 -0.262 0.000 1.069 33 N CA -1.464 51.270 53.050 -0.526 0.000 0.965 33 N CB 2.204 40.297 38.487 -0.656 0.000 1.092 33 N HN 0.166 7.931 8.380 -1.025 0.000 0.476 34 N N 6.237 124.946 118.700 0.015 0.000 2.381 34 N HA -0.294 4.488 4.740 0.071 0.000 0.182 34 N C 1.999 177.493 175.510 -0.026 0.000 1.025 34 N CA 3.052 56.130 53.050 0.048 0.000 0.888 34 N CB -0.311 38.240 38.487 0.107 0.000 0.965 34 N HN 0.665 9.118 8.380 0.122 0.000 0.438 35 Q N 0.359 120.143 119.800 -0.026 0.000 2.152 35 Q HA -0.254 4.082 4.340 -0.006 0.000 0.206 35 Q C 0.584 176.547 176.000 -0.062 0.000 0.985 35 Q CA 2.589 58.378 55.803 -0.024 0.000 0.863 35 Q CB 0.329 29.070 28.738 0.006 0.000 0.904 35 Q HN -0.489 7.969 8.270 -0.002 -0.188 0.422 36 T N -7.154 107.323 114.554 -0.128 0.000 3.288 36 T HA 0.128 4.421 4.350 -0.095 0.000 0.293 36 T C -0.599 173.975 174.700 -0.211 0.000 1.008 36 T CA -1.837 60.177 62.100 -0.144 0.000 0.929 36 T CB 0.472 69.253 68.868 -0.145 0.000 1.152 36 T HN -0.605 7.416 8.240 -0.180 0.111 0.517 37 K N -0.856 119.414 120.400 -0.217 0.000 3.415 37 K HA -0.494 3.717 4.320 -0.183 0.000 0.271 37 K C -1.090 175.194 176.600 -0.526 0.000 0.876 37 K CA 1.641 57.790 56.287 -0.230 0.000 0.670 37 K CB -2.257 30.232 32.500 -0.018 0.000 1.510 37 K HN -0.047 7.883 8.250 -0.152 0.229 0.455 38 Q N -4.781 114.420 119.800 -0.998 0.000 2.841 38 Q HA 0.150 3.931 4.340 -0.932 0.000 0.309 38 Q C -2.122 173.356 176.000 -0.870 0.000 0.868 38 Q CA -1.192 54.089 55.803 -0.871 0.000 0.760 38 Q CB 5.280 33.809 28.738 -0.348 0.000 1.454 38 Q HN -0.104 7.593 8.270 -0.970 -0.009 0.449 39 c N 1.168 119.517 118.600 -0.418 0.000 2.394 39 c HA 0.158 4.631 4.570 -0.335 -0.104 0.362 39 c C -0.015 173.976 174.090 -0.165 0.000 1.268 39 c CA 0.718 56.907 56.329 -0.234 0.000 1.828 39 c CB 0.264 42.750 42.510 -0.040 0.000 2.442 39 c HN 0.501 8.575 8.230 -0.261 0.000 0.549 40 E N 4.906 124.924 120.200 -0.302 0.000 2.207 40 E HA 0.269 4.599 4.350 -0.033 0.000 0.270 40 E C -1.475 175.230 176.600 0.175 0.000 0.927 40 E CA -2.434 53.894 56.400 -0.120 0.000 0.799 40 E CB 2.307 31.866 29.700 -0.235 0.000 1.172 40 E HN 1.087 8.956 8.360 -0.643 0.105 0.404 41 R N 2.731 123.280 120.500 0.082 0.000 2.288 41 R HA 0.008 4.229 4.340 -0.446 -0.148 0.330 41 R C -0.277 176.105 176.300 0.136 0.000 1.069 41 R CA 0.385 56.390 56.100 -0.159 0.000 0.941 41 R CB 0.202 30.292 30.300 -0.350 0.000 0.998 41 R HN 0.373 8.673 8.270 0.050 0.000 0.452 42 F N 3.707 123.662 119.950 0.007 0.000 2.577 42 F HA 0.374 4.871 4.527 -0.050 0.000 0.318 42 F C -2.028 173.715 175.800 -0.095 0.000 1.065 42 F CA -2.965 55.016 58.000 -0.031 0.000 0.929 42 F CB 2.437 41.346 39.000 -0.152 0.000 1.237 42 F HN 0.409 8.802 8.300 0.326 0.103 0.468 43 K N 1.895 122.059 120.400 -0.395 0.000 2.276 43 K HA -0.159 3.905 4.320 -0.427 0.000 0.259 43 K C -1.485 174.794 176.600 -0.534 0.000 1.001 43 K CA 0.650 56.647 56.287 -0.484 0.000 0.927 43 K CB 0.819 32.910 32.500 -0.681 0.000 0.969 43 K HN 0.394 8.540 8.250 -0.172 0.000 0.490 44 Y N 0.165 120.243 120.300 -0.371 0.000 2.373 44 Y HA 0.115 4.512 4.550 -0.256 0.000 0.336 44 Y C -0.623 175.304 175.900 0.045 0.000 0.979 44 Y CA -1.986 55.963 58.100 -0.250 0.000 1.080 44 Y CB 2.941 41.206 38.460 -0.325 0.000 1.190 44 Y HN 0.002 8.337 8.280 -0.031 -0.074 0.446 45 G N 4.899 113.718 108.800 0.033 0.000 2.496 45 G HA2 -0.244 3.771 3.960 -0.109 0.000 0.214 45 G HA3 -0.244 3.678 3.960 -0.027 0.022 0.214 45 G C -0.797 173.748 174.900 -0.593 0.000 1.234 45 G CA 0.111 45.113 45.100 -0.164 0.000 0.807 45 G HN 0.524 8.886 8.290 0.377 0.154 0.543 46 G N 0.009 108.398 108.800 -0.686 0.000 1.781 46 G HA2 -0.168 3.112 3.960 -1.133 0.000 0.082 46 G HA3 -0.168 3.471 3.960 -0.535 0.000 0.082 46 G C -0.659 174.193 174.900 -0.080 0.000 0.919 46 G CA -0.233 44.485 45.100 -0.638 0.000 1.202 46 G HN -0.187 7.986 8.290 -0.196 0.000 0.393 47 c N 1.680 120.231 118.600 -0.081 0.000 2.316 47 c HA -0.506 4.055 4.570 -0.014 0.000 0.240 47 c C 0.877 174.991 174.090 0.039 0.000 1.086 47 c CA 2.319 58.638 56.329 -0.017 0.000 1.764 47 c CB -0.543 41.947 42.510 -0.033 0.000 1.402 47 c HN -0.156 7.992 8.230 -0.137 0.000 0.349 48 L N 1.545 122.792 121.223 0.040 0.000 2.386 48 L HA -0.137 4.229 4.340 0.043 0.000 0.164 48 L C 0.363 177.306 176.870 0.122 0.000 1.119 48 L CA 1.575 56.451 54.840 0.060 0.000 2.312 48 L CB 0.622 42.707 42.059 0.043 0.000 2.344 48 L HN -0.113 8.127 8.230 0.017 0.000 0.715 49 G N -3.202 105.672 108.800 0.122 0.000 2.416 49 G HA2 -0.232 4.076 3.960 0.180 0.000 0.203 49 G HA3 -0.232 3.876 3.960 0.246 0.000 0.203 49 G C -1.762 173.174 174.900 0.059 0.000 1.227 49 G CA -0.575 44.620 45.100 0.159 0.000 1.041 49 G HN -0.076 8.267 8.290 0.087 0.000 0.546 50 N N -1.241 117.465 118.700 0.009 0.000 3.587 50 N HA 0.129 4.844 4.740 -0.041 0.000 0.339 50 N C -0.597 174.830 175.510 -0.138 0.000 1.636 50 N CA -0.395 52.625 53.050 -0.050 0.000 0.788 50 N CB 0.408 38.871 38.487 -0.040 0.000 2.205 50 N HN -0.211 8.175 8.380 0.008 0.000 0.600 51 M N -1.118 118.375 119.600 -0.179 0.000 2.257 51 M HA -0.004 4.218 4.480 -0.430 0.000 0.260 51 M C 0.366 176.432 176.300 -0.389 0.000 1.102 51 M CA 1.824 56.898 55.300 -0.376 0.000 1.169 51 M CB -0.479 31.829 32.600 -0.488 0.000 1.323 51 M HN 0.009 8.235 8.290 -0.107 0.000 0.447 52 N N 1.541 120.175 118.700 -0.110 0.000 2.598 52 N HA -0.273 4.449 4.740 -0.029 0.000 0.300 52 N C -1.981 173.474 175.510 -0.093 0.000 1.224 52 N CA 0.694 53.744 53.050 -0.000 0.000 1.125 52 N CB -1.188 37.416 38.487 0.196 0.000 1.468 52 N HN 0.150 8.530 8.380 -0.000 0.000 0.504 53 N N 1.392 119.948 118.700 -0.239 0.000 2.700 53 N HA 0.121 5.332 4.740 0.649 -0.081 0.242 53 N C -1.688 173.765 175.510 -0.096 0.000 1.541 53 N CA -0.572 52.515 53.050 0.061 0.000 0.764 53 N CB 0.798 39.175 38.487 -0.185 0.000 1.319 53 N HN -0.132 7.837 8.380 -0.645 0.024 0.518 54 F N 0.750 120.859 119.950 0.265 0.000 2.426 54 F HA -0.078 4.497 4.527 0.080 0.000 0.309 54 F C 0.881 176.813 175.800 0.219 0.000 1.246 54 F CA -0.213 57.898 58.000 0.184 0.000 1.229 54 F CB 0.796 39.921 39.000 0.207 0.000 1.255 54 F HN 0.407 9.060 8.300 0.589 0.000 0.558 55 E N -2.331 118.084 120.200 0.358 0.000 2.290 55 E HA -0.049 4.507 4.350 0.343 0.000 0.199 55 E C -0.673 176.081 176.600 0.257 0.000 0.912 55 E CA 1.341 57.922 56.400 0.301 0.000 0.924 55 E CB 0.794 30.599 29.700 0.174 0.000 0.901 55 E HN 0.265 8.826 8.360 0.334 0.000 0.487 56 T N -4.557 109.987 114.554 -0.016 0.000 2.887 56 T HA 0.238 4.150 4.350 -0.730 0.000 0.288 56 T C 0.072 174.356 174.700 -0.693 0.000 1.021 56 T CA -2.211 59.619 62.100 -0.450 0.000 1.000 56 T CB 2.509 71.260 68.868 -0.195 0.000 1.034 56 T HN -0.695 7.603 8.240 0.097 0.000 0.467 57 L N 3.970 124.498 121.223 -1.157 0.000 1.989 57 L HA -0.355 3.694 4.340 -0.485 0.000 0.211 57 L C 1.791 178.467 176.870 -0.324 0.000 1.071 57 L CA 3.997 58.458 54.840 -0.633 0.000 0.749 57 L CB -0.100 41.722 42.059 -0.394 0.000 0.890 57 L HN 0.474 7.857 8.230 -1.412 0.000 0.431 58 E N -1.709 118.336 120.200 -0.257 0.000 2.130 58 E HA -0.517 3.753 4.350 -0.132 0.000 0.196 58 E C 1.822 178.323 176.600 -0.165 0.000 0.998 58 E CA 3.681 59.985 56.400 -0.160 0.000 0.806 58 E CB -0.596 29.039 29.700 -0.110 0.000 0.738 58 E HN 0.516 8.706 8.360 -0.283 0.000 0.459 59 E N 0.156 120.249 120.200 -0.180 0.000 2.047 59 E HA -0.221 4.088 4.350 -0.068 0.000 0.191 59 E C 2.076 178.430 176.600 -0.411 0.000 0.987 59 E CA 2.960 59.286 56.400 -0.124 0.000 0.799 59 E CB -0.575 29.145 29.700 0.033 0.000 0.752 59 E HN 0.243 8.361 8.360 -0.205 0.120 0.449 60 c N -1.073 117.079 118.600 -0.746 0.000 2.432 60 c HA -0.301 1.628 4.570 -4.401 0.000 0.280 60 c C 2.018 175.617 174.090 -0.818 0.000 1.353 60 c CA 2.812 58.085 56.329 -1.759 0.000 1.766 60 c CB -0.445 41.527 42.510 -0.897 0.000 1.924 60 c HN 0.165 8.065 8.230 -0.424 0.076 0.509 61 K N 0.933 121.109 120.400 -0.374 0.000 2.021 61 K HA -0.237 4.092 4.320 -0.076 -0.055 0.205 61 K C 1.992 178.531 176.600 -0.102 0.000 1.047 61 K CA 3.470 59.666 56.287 -0.152 0.000 0.943 61 K CB -0.385 32.062 32.500 -0.089 0.000 0.725 61 K HN 0.304 8.122 8.250 -0.339 0.228 0.439 62 N N -0.433 118.214 118.700 -0.087 0.000 2.094 62 N HA -0.303 4.471 4.740 0.056 0.000 0.191 62 N C 2.331 177.934 175.510 0.154 0.000 1.023 62 N CA 3.685 56.755 53.050 0.033 0.000 0.857 62 N CB 0.091 38.598 38.487 0.034 0.000 1.013 62 N HN 0.357 8.533 8.380 -0.131 0.125 0.426 63 I N -1.303 119.266 120.570 -0.003 0.000 2.235 63 I HA -0.214 3.924 4.170 -0.054 0.000 0.241 63 I C 0.724 176.881 176.117 0.066 0.000 1.085 63 I CA 2.208 63.528 61.300 0.033 0.000 1.378 63 I CB -0.424 37.705 38.000 0.215 0.000 1.076 63 I HN -0.196 7.904 8.210 -0.176 0.003 0.415 64 c N -2.575 115.929 118.600 -0.160 0.000 3.937 64 c HA -0.212 4.102 4.570 -0.427 0.000 0.293 64 c C 2.350 176.305 174.090 -0.226 0.000 1.297 64 c CA 1.775 57.910 56.329 -0.322 0.000 1.770 64 c CB 0.608 42.900 42.510 -0.363 0.000 2.159 64 c HN -0.050 7.849 8.230 -0.343 0.125 0.490 65 E N -0.316 119.840 120.200 -0.073 0.000 2.279 65 E HA -0.358 4.045 4.350 0.088 0.000 0.205 65 E C -0.783 175.812 176.600 -0.009 0.000 1.028 65 E CA 2.574 58.994 56.400 0.034 0.000 0.830 65 E CB -0.045 29.699 29.700 0.074 0.000 0.736 65 E HN -0.024 8.338 8.360 0.003 0.000 0.478 66 D N -3.495 116.914 120.400 0.015 0.000 2.980 66 D HA -0.310 4.667 4.640 0.126 -0.261 0.218 66 D C 0.262 176.541 176.300 -0.035 0.000 1.225 66 D CA 0.342 54.355 54.000 0.023 0.000 0.804 66 D CB -1.893 38.867 40.800 -0.067 0.000 0.906 66 D HN 0.265 8.531 8.370 0.025 0.119 0.396 67 G N -1.716 107.078 108.800 -0.010 0.000 2.505 67 G HA2 -0.214 3.735 3.960 -0.020 0.000 0.214 67 G HA3 -0.214 3.740 3.960 -0.011 0.000 0.214 67 G C -0.578 174.297 174.900 -0.042 0.000 1.237 67 G CA 0.662 45.750 45.100 -0.020 0.000 0.802 67 G HN 0.567 8.866 8.290 0.014 0.000 0.549 68 P HA 0.146 4.538 4.420 -0.047 0.000 0.231 68 P C -1.087 176.146 177.300 -0.112 0.000 1.756 68 P CA -0.727 62.342 63.100 -0.052 0.000 0.990 68 P CB -2.056 29.631 31.700 -0.021 0.000 1.973 69 N N -0.703 117.914 118.700 -0.138 0.000 2.487 69 N HA -0.518 4.108 4.740 -0.190 0.000 0.158 69 N C 0.182 175.442 175.510 -0.416 0.000 0.280 69 N CA 2.700 55.624 53.050 -0.210 0.000 1.652 69 N CB -2.632 35.759 38.487 -0.159 0.000 1.266 69 N HN 0.394 8.654 8.380 -0.102 0.059 0.411 70 G N -0.390 108.159 108.800 -0.419 0.000 2.572 70 G HA2 -0.073 3.204 3.960 -1.139 0.000 0.144 70 G HA3 -0.073 3.669 3.960 -0.363 0.000 0.144 70 G C -2.040 172.374 174.900 -0.810 0.000 1.747 70 G CA 0.404 45.070 45.100 -0.724 0.000 1.007 70 G HN 0.166 8.313 8.290 -0.250 -0.007 0.452 71 F N 0.000 119.947 119.950 -0.005 0.000 0.000 71 F HA 0.000 4.630 4.527 -0.006 -0.106 0.000 71 F CA 0.000 58.000 58.000 0.000 0.000 0.000 71 F CB 0.000 39.001 39.000 0.001 0.000 0.000 71 F HN 0.000 8.398 8.300 0.164 0.000 0.000