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 1l3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAGEEcDcGS PGNPccDAAT cKLRQGAQcA EGLccDQcRF MKEGTIcRRA DATA SEQUENCE RGDDLDDYcN GISAGcPRNP FHA 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 E HA 0.000 4.342 4.350 -0.014 0.000 0.000 1 E C 0.000 176.594 176.600 -0.010 0.000 0.000 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.000 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 2 A N 4.829 127.639 122.820 -0.016 0.000 2.121 2 A HA 0.350 4.666 4.320 -0.006 0.000 0.215 2 A C -0.620 176.952 177.584 -0.020 0.000 1.861 2 A CA 0.563 52.591 52.037 -0.015 0.000 0.850 2 A CB 1.558 20.545 19.000 -0.023 0.000 1.346 2 A HN 0.553 8.748 8.150 -0.021 -0.058 0.597 3 G N -2.218 106.557 108.800 -0.041 0.000 2.865 3 G HA2 0.033 3.966 3.960 -0.044 0.000 0.204 3 G HA3 0.033 3.933 3.960 -0.100 0.000 0.204 3 G C -0.297 174.566 174.900 -0.062 0.000 1.140 3 G CA 0.182 45.245 45.100 -0.063 0.000 0.842 3 G HN -0.360 7.903 8.290 -0.045 0.000 0.631 4 E N -0.236 119.925 120.200 -0.065 0.000 2.243 4 E HA 0.177 4.497 4.350 -0.051 0.000 0.260 4 E C -1.475 175.103 176.600 -0.038 0.000 0.985 4 E CA -1.609 54.758 56.400 -0.055 0.000 0.858 4 E CB 2.582 32.243 29.700 -0.065 0.000 1.210 4 E HN -0.424 7.895 8.360 -0.068 0.000 0.411 5 E N -0.083 120.098 120.200 -0.032 0.000 2.328 5 E HA -0.206 4.131 4.350 -0.021 0.000 0.265 5 E C -0.906 175.679 176.600 -0.025 0.000 1.057 5 E CA 0.465 56.850 56.400 -0.025 0.000 0.916 5 E CB -0.403 29.284 29.700 -0.021 0.000 0.993 5 E HN 0.260 8.600 8.360 -0.033 0.000 0.446 6 c N 3.973 122.560 118.600 -0.021 0.000 3.198 6 c HA 0.080 4.639 4.570 -0.019 0.000 0.402 6 c C -1.283 172.797 174.090 -0.016 0.000 0.985 6 c CA -0.064 56.253 56.329 -0.020 0.000 1.323 6 c CB 0.933 43.429 42.510 -0.024 0.000 1.713 6 c HN 0.434 8.652 8.230 -0.019 0.000 0.539 7 D N 6.597 126.989 120.400 -0.013 0.000 2.183 7 D HA -0.131 4.503 4.640 -0.011 0.000 0.203 7 D C 0.362 176.656 176.300 -0.010 0.000 0.969 7 D CA 2.524 56.518 54.000 -0.011 0.000 0.842 7 D CB 0.236 41.030 40.800 -0.009 0.000 0.957 7 D HN 0.466 8.828 8.370 -0.013 0.000 0.484 8 c N -0.824 117.770 118.600 -0.010 0.000 2.551 8 c HA 0.048 4.615 4.570 -0.005 0.000 0.284 8 c C 0.431 174.518 174.090 -0.005 0.000 1.329 8 c CA -0.381 55.944 56.329 -0.007 0.000 1.683 8 c CB -1.872 40.634 42.510 -0.007 0.000 1.730 8 c HN 0.209 8.432 8.230 -0.011 0.000 0.591 9 G N 1.336 110.131 108.800 -0.008 0.000 2.741 9 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.301 9 G HA3 -0.018 4.057 3.960 -0.013 -0.123 0.301 9 G C -1.814 173.084 174.900 -0.004 0.000 0.834 9 G CA 0.075 45.171 45.100 -0.007 0.000 1.683 9 G HN -0.086 8.089 8.290 -0.011 0.108 0.506 10 S N 3.365 119.067 115.700 0.004 0.000 2.547 10 S HA 0.356 4.823 4.470 -0.005 0.000 0.281 10 S C -2.045 172.562 174.600 0.011 0.000 1.118 10 S CA -2.909 55.292 58.200 0.002 0.000 0.947 10 S CB 2.734 65.934 63.200 -0.001 0.000 1.053 10 S HN -0.303 8.013 8.310 0.011 0.000 0.482 11 P HA -0.175 4.252 4.420 0.012 0.000 0.257 11 P C -0.366 176.938 177.300 0.006 0.000 1.359 11 P CA 1.289 64.391 63.100 0.003 0.000 1.239 11 P CB -1.477 30.216 31.700 -0.012 0.000 1.549 12 G N 3.768 112.581 108.800 0.021 0.000 2.367 12 G HA2 -0.250 3.724 3.960 0.024 0.000 0.181 12 G HA3 -0.250 3.716 3.960 0.010 0.000 0.181 12 G C -1.233 173.683 174.900 0.026 0.000 1.000 12 G CA 0.020 45.132 45.100 0.020 0.000 0.693 12 G HN 0.243 8.557 8.290 0.039 0.000 0.480 13 N N 1.091 119.807 118.700 0.026 0.000 2.914 13 N HA 0.548 5.350 4.740 0.020 -0.050 0.304 13 N C -2.088 173.438 175.510 0.027 0.000 1.727 13 N CA -2.842 50.220 53.050 0.021 0.000 0.986 13 N CB -0.536 37.957 38.487 0.010 0.000 1.297 13 N HN 0.414 8.607 8.380 0.026 0.203 0.490 14 P HA -0.302 4.163 4.420 0.075 0.000 0.214 14 P C -0.393 176.913 177.300 0.010 0.000 0.970 14 P CA 0.288 63.415 63.100 0.045 0.000 1.047 14 P CB -1.939 29.787 31.700 0.043 0.000 1.015 15 c N 2.735 121.338 118.600 0.006 0.000 2.983 15 c HA -0.501 4.192 4.570 -0.007 -0.127 0.209 15 c C -0.520 173.562 174.090 -0.014 0.000 1.508 15 c CA 0.809 57.132 56.329 -0.010 0.000 2.001 15 c CB -2.912 39.584 42.510 -0.023 0.000 1.368 15 c HN 0.546 8.788 8.230 0.019 0.000 0.429 16 c N 0.797 119.393 118.600 -0.007 0.000 0.181 16 c HA -0.232 4.334 4.570 -0.006 0.000 0.018 16 c C -2.462 171.625 174.090 -0.005 0.000 0.172 16 c CA -0.146 56.178 56.329 -0.008 0.000 0.499 16 c CB 0.387 42.889 42.510 -0.013 0.000 3.211 16 c HN -0.198 8.018 8.230 -0.001 0.013 1.117 17 D N -0.516 119.882 120.400 -0.003 0.000 1.638 17 D HA -0.135 4.503 4.640 -0.003 0.000 0.722 17 D C 0.556 176.855 176.300 -0.001 0.000 0.662 17 D CA 0.775 54.775 54.000 -0.001 0.000 1.220 17 D CB 1.202 42.005 40.800 0.004 0.000 1.303 17 D HN 0.257 8.624 8.370 -0.004 0.000 0.452 18 A N 0.824 123.643 122.820 -0.001 0.000 2.711 18 A HA -0.283 4.037 4.320 -0.001 0.000 0.304 18 A C -1.084 176.500 177.584 -0.001 0.000 1.495 18 A CA 1.710 53.746 52.037 -0.002 0.000 0.971 18 A CB -1.664 17.334 19.000 -0.003 0.000 0.935 18 A HN 0.515 8.664 8.150 -0.001 0.000 0.526 19 A N -5.617 117.204 122.820 0.001 0.000 1.889 19 A HA 0.148 4.468 4.320 0.001 0.000 0.204 19 A C -1.490 176.096 177.584 0.003 0.000 1.739 19 A CA 0.684 52.722 52.037 0.001 0.000 1.589 19 A CB 1.213 20.214 19.000 0.001 0.000 1.485 19 A HN 0.008 8.239 8.150 0.002 -0.080 0.472 20 T N -3.112 111.445 114.554 0.005 0.000 2.907 20 T HA 0.123 4.478 4.350 0.009 0.000 0.344 20 T C -1.133 173.573 174.700 0.010 0.000 1.675 20 T CA -0.584 61.521 62.100 0.008 0.000 1.076 20 T CB 1.667 70.539 68.868 0.008 0.000 1.483 20 T HN -0.635 7.607 8.240 0.003 0.000 0.487 21 c N 3.980 122.590 118.600 0.017 0.000 2.346 21 c HA -0.235 4.348 4.570 0.022 0.000 0.417 21 c C 0.230 174.330 174.090 0.016 0.000 1.434 21 c CA 1.322 57.665 56.329 0.024 0.000 1.404 21 c CB -3.150 39.386 42.510 0.042 0.000 2.522 21 c HN 0.664 8.906 8.230 0.019 0.000 0.625 22 K N 1.491 121.895 120.400 0.005 0.000 3.308 22 K HA 0.001 4.678 4.320 -0.002 -0.359 0.160 22 K C -1.990 174.605 176.600 -0.009 0.000 1.001 22 K CA -0.248 56.038 56.287 -0.001 0.000 1.001 22 K CB -0.278 32.223 32.500 0.001 0.000 0.660 22 K HN -0.145 8.107 8.250 0.004 0.000 0.399 23 L N -3.425 117.790 121.223 -0.014 0.000 2.455 23 L HA 0.202 4.533 4.340 -0.015 0.000 0.272 23 L C 0.088 176.943 176.870 -0.026 0.000 1.174 23 L CA -0.121 54.707 54.840 -0.020 0.000 0.869 23 L CB 0.651 42.696 42.059 -0.023 0.000 1.130 23 L HN -0.843 7.439 8.230 -0.013 -0.059 0.474 24 R N 1.260 121.747 120.500 -0.022 0.000 2.285 24 R HA -0.248 4.078 4.340 -0.023 0.000 0.213 24 R C 0.728 177.010 176.300 -0.030 0.000 1.068 24 R CA 1.946 58.032 56.100 -0.024 0.000 1.004 24 R CB -0.405 29.884 30.300 -0.018 0.000 0.873 24 R HN 0.330 8.589 8.270 -0.018 0.000 0.467 25 Q N -0.729 119.050 119.800 -0.034 0.000 1.868 25 Q HA -0.039 4.279 4.340 -0.037 0.000 0.233 25 Q C 0.146 176.111 176.000 -0.058 0.000 0.967 25 Q CA 0.479 56.258 55.803 -0.041 0.000 0.863 25 Q CB 1.090 29.805 28.738 -0.039 0.000 0.907 25 Q HN -0.294 7.886 8.270 -0.032 0.070 0.442 26 G N -2.235 106.522 108.800 -0.072 0.000 2.409 26 G HA2 -0.046 3.842 3.960 -0.119 0.000 0.231 26 G HA3 -0.046 3.846 3.960 -0.113 0.000 0.231 26 G C -0.755 174.065 174.900 -0.133 0.000 3.185 26 G CA -0.532 44.502 45.100 -0.110 0.000 0.941 26 G HN 0.162 8.415 8.290 -0.062 0.000 0.556 27 A N 2.586 125.332 122.820 -0.123 0.000 2.190 27 A HA -0.154 4.117 4.320 -0.081 0.000 0.226 27 A C -0.621 176.854 177.584 -0.181 0.000 1.402 27 A CA 0.017 51.990 52.037 -0.106 0.000 1.288 27 A CB -1.260 17.712 19.000 -0.047 0.000 0.833 27 A HN 0.435 8.524 8.150 -0.102 0.000 0.564 28 Q N -0.794 118.831 119.800 -0.292 0.000 2.442 28 Q HA -0.173 3.834 4.340 -0.911 -0.214 0.244 28 Q C -0.292 175.620 176.000 -0.146 0.000 1.302 28 Q CA 0.330 55.868 55.803 -0.441 0.000 0.889 28 Q CB -2.148 26.359 28.738 -0.385 0.000 1.578 28 Q HN -0.314 7.687 8.270 -0.247 0.120 0.526 29 c N -0.867 117.753 118.600 0.032 0.000 4.234 29 c HA -0.354 4.306 4.570 0.151 0.000 0.308 29 c C 0.064 174.151 174.090 -0.005 0.000 1.286 29 c CA 0.011 56.395 56.329 0.090 0.000 2.102 29 c CB -2.847 39.718 42.510 0.091 0.000 1.311 29 c HN 0.219 8.492 8.230 0.090 0.011 0.689 30 A N -0.258 122.555 122.820 -0.011 0.000 2.896 30 A HA -0.037 4.257 4.320 -0.044 0.000 0.232 30 A C -0.166 177.395 177.584 -0.038 0.000 1.809 30 A CA -0.869 51.149 52.037 -0.033 0.000 0.855 30 A CB 1.215 20.196 19.000 -0.032 0.000 1.773 30 A HN -0.713 7.444 8.150 0.012 0.000 0.644 31 E N 0.357 120.535 120.200 -0.037 0.000 2.208 31 E HA -0.344 4.078 4.350 -0.052 -0.103 0.202 31 E C -0.575 176.000 176.600 -0.041 0.000 1.014 31 E CA 2.578 58.953 56.400 -0.041 0.000 0.819 31 E CB 0.229 29.912 29.700 -0.029 0.000 0.735 31 E HN 0.452 8.793 8.360 -0.033 0.000 0.469 32 G N -6.014 102.772 108.800 -0.024 0.000 2.696 32 G HA2 0.146 4.087 3.960 -0.032 0.000 0.295 32 G HA3 0.146 4.225 3.960 -0.012 -0.126 0.295 32 G C -1.971 172.940 174.900 0.018 0.000 1.398 32 G CA -1.645 43.446 45.100 -0.015 0.000 0.920 32 G HN -0.749 7.495 8.290 -0.016 0.037 0.492 33 L N -0.087 121.150 121.223 0.024 0.000 2.527 33 L HA -0.189 4.227 4.340 0.126 0.000 0.308 33 L C -0.047 176.913 176.870 0.149 0.000 1.294 33 L CA 1.940 56.829 54.840 0.082 0.000 0.838 33 L CB 0.654 42.721 42.059 0.014 0.000 1.077 33 L HN 0.055 8.284 8.230 -0.003 0.000 0.552 34 c N -1.707 117.110 118.600 0.363 0.000 2.719 34 c HA 0.240 4.925 4.570 0.192 0.000 0.327 34 c C -0.740 173.608 174.090 0.431 0.000 1.238 34 c CA -1.948 54.614 56.329 0.387 0.000 1.727 34 c CB 1.736 44.415 42.510 0.282 0.000 2.256 34 c HN 0.338 8.889 8.230 0.535 0.000 0.489 35 c N 0.725 119.501 118.600 0.294 0.000 3.882 35 c HA 0.350 5.049 4.570 0.214 0.000 0.340 35 c C -0.925 173.289 174.090 0.207 0.000 1.563 35 c CA -1.388 55.070 56.329 0.216 0.000 1.870 35 c CB 0.781 43.343 42.510 0.088 0.000 2.795 35 c HN 0.484 8.835 8.230 0.202 0.000 0.692 36 D N 0.947 121.447 120.400 0.167 0.000 2.387 36 D HA 0.004 4.689 4.640 0.075 0.000 0.251 36 D C 1.506 177.843 176.300 0.062 0.000 1.141 36 D CA -0.533 53.516 54.000 0.080 0.000 0.987 36 D CB 2.224 43.037 40.800 0.022 0.000 1.116 36 D HN -0.688 7.778 8.370 0.160 0.000 0.491 37 Q N 0.438 120.253 119.800 0.024 0.000 2.344 37 Q HA -0.402 3.965 4.340 0.046 0.000 0.212 37 Q C 0.729 176.671 176.000 -0.097 0.000 0.991 37 Q CA 2.132 57.934 55.803 -0.000 0.000 0.897 37 Q CB -1.329 27.404 28.738 -0.008 0.000 0.915 37 Q HN 0.568 8.851 8.270 0.022 0.000 0.438 38 c N -4.601 113.905 118.600 -0.156 0.000 2.345 38 c HA -0.378 4.078 4.570 -0.191 0.000 0.259 38 c C 0.433 174.272 174.090 -0.419 0.000 1.081 38 c CA 0.987 57.147 56.329 -0.280 0.000 1.854 38 c CB -0.585 41.724 42.510 -0.334 0.000 2.127 38 c HN -0.049 8.067 8.230 -0.095 0.057 0.432 39 R N -4.304 115.766 120.500 -0.717 0.000 4.272 39 R HA -0.262 3.929 4.340 -0.249 0.000 0.222 39 R C -2.994 172.501 176.300 -1.342 0.000 0.252 39 R CA 0.306 56.030 56.100 -0.626 0.000 0.810 39 R CB 0.177 30.328 30.300 -0.249 0.000 1.209 39 R HN -0.703 7.069 8.270 -0.814 0.009 0.445 40 F N -5.218 114.725 119.950 -0.011 0.000 2.650 40 F HA 0.209 4.723 4.527 -0.021 0.000 0.310 40 F C -0.671 175.121 175.800 -0.013 0.000 1.112 40 F CA -0.737 57.254 58.000 -0.015 0.000 0.986 40 F CB 2.183 41.175 39.000 -0.014 0.000 1.285 40 F HN -0.053 8.264 8.300 0.027 0.000 0.440 41 M N 2.096 121.774 119.600 0.129 0.000 3.231 41 M HA -0.219 4.285 4.480 0.040 0.000 0.286 41 M C 0.967 177.316 176.300 0.082 0.000 1.056 41 M CA 2.476 57.818 55.300 0.071 0.000 1.066 41 M CB 0.571 33.196 32.600 0.043 0.000 1.191 41 M HN 0.298 8.663 8.290 0.125 0.000 0.569 42 K N -8.076 112.370 120.400 0.077 0.000 3.349 42 K HA -0.076 4.357 4.320 0.068 -0.073 0.210 42 K C -1.247 175.387 176.600 0.057 0.000 0.966 42 K CA 0.476 56.803 56.287 0.066 0.000 0.974 42 K CB -0.114 32.422 32.500 0.060 0.000 1.705 42 K HN 0.150 8.442 8.250 0.070 0.000 0.723 43 E N 1.007 121.237 120.200 0.050 0.000 2.199 43 E HA 0.246 4.637 4.350 0.068 0.000 0.269 43 E C -0.675 175.955 176.600 0.049 0.000 0.899 43 E CA -2.418 54.016 56.400 0.056 0.000 0.772 43 E CB 2.771 32.503 29.700 0.053 0.000 1.155 43 E HN -0.296 8.091 8.360 0.046 0.000 0.408 44 G N 7.425 116.266 108.800 0.069 0.000 2.759 44 G HA2 -0.328 3.708 3.960 -0.050 0.000 0.325 44 G HA3 -0.328 3.761 3.960 0.215 0.000 0.325 44 G C -0.475 174.486 174.900 0.101 0.000 0.312 44 G CA 1.567 46.732 45.100 0.108 0.000 1.249 44 G HN 0.698 9.165 8.290 0.089 -0.123 0.331 45 T N 4.812 119.322 114.554 -0.073 0.000 3.246 45 T HA 0.022 4.301 4.350 -0.120 0.000 0.231 45 T C -0.558 173.923 174.700 -0.366 0.000 0.986 45 T CA -0.343 61.666 62.100 -0.152 0.000 1.340 45 T CB 1.851 70.677 68.868 -0.071 0.000 1.063 45 T HN -0.408 7.751 8.240 -0.079 0.034 0.427 46 I N -1.027 119.373 120.570 -0.283 0.000 2.672 46 I HA 0.112 4.152 4.170 -0.500 -0.170 0.274 46 I C -1.821 174.202 176.117 -0.158 0.000 1.349 46 I CA -0.282 60.832 61.300 -0.310 0.000 1.149 46 I CB 2.289 40.145 38.000 -0.241 0.000 1.435 46 I HN -0.338 7.791 8.210 -0.170 -0.021 0.444 47 c N 6.638 125.148 118.600 -0.150 0.000 2.697 47 c HA 0.275 4.815 4.570 -0.049 0.000 0.267 47 c C -0.004 174.063 174.090 -0.038 0.000 1.278 47 c CA -2.256 54.033 56.329 -0.066 0.000 1.708 47 c CB -0.165 42.321 42.510 -0.040 0.000 1.860 47 c HN 0.142 8.142 8.230 -0.210 0.104 0.589 48 R N 2.003 122.469 120.500 -0.057 0.000 4.508 48 R HA -0.396 3.880 4.340 -0.034 0.044 0.117 48 R C 0.750 177.029 176.300 -0.033 0.000 0.253 48 R CA 0.940 57.015 56.100 -0.043 0.000 0.827 48 R CB -1.827 28.442 30.300 -0.052 0.000 1.086 48 R HN -0.605 7.527 8.270 -0.101 0.078 0.271 49 R N 0.390 120.870 120.500 -0.033 0.000 2.235 49 R HA -0.199 4.128 4.340 -0.022 0.000 0.213 49 R C -0.370 175.902 176.300 -0.047 0.000 1.059 49 R CA 1.935 58.015 56.100 -0.033 0.000 0.997 49 R CB 0.154 30.439 30.300 -0.026 0.000 0.884 49 R HN -0.322 7.812 8.270 -0.028 0.120 0.462 50 A N -5.265 117.516 122.820 -0.065 0.000 2.457 50 A HA 0.097 4.393 4.320 -0.040 0.000 0.305 50 A C -2.542 175.006 177.584 -0.060 0.000 1.110 50 A CA -0.405 51.596 52.037 -0.059 0.000 0.616 50 A CB 1.431 20.392 19.000 -0.065 0.000 1.371 50 A HN -0.912 7.146 8.150 -0.076 0.046 0.525 51 R N -1.671 118.802 120.500 -0.044 0.000 4.512 51 R HA 0.189 4.535 4.340 -0.034 -0.026 0.113 51 R C 0.778 177.065 176.300 -0.022 0.000 1.445 51 R CA -0.396 55.685 56.100 -0.031 0.000 1.001 51 R CB 1.770 32.059 30.300 -0.020 0.000 1.175 51 R HN 0.159 8.406 8.270 -0.039 0.000 0.408 52 G N -0.070 108.722 108.800 -0.014 0.000 2.690 52 G HA2 -0.410 3.547 3.960 -0.004 0.000 0.362 52 G HA3 -0.410 3.545 3.960 -0.008 0.000 0.362 52 G C -0.013 174.888 174.900 0.001 0.000 1.132 52 G CA 2.317 47.414 45.100 -0.006 0.000 0.922 52 G HN 0.142 8.424 8.290 -0.014 0.000 0.595 53 D N 2.738 123.141 120.400 0.005 0.000 2.423 53 D HA 0.232 4.883 4.640 0.019 0.000 0.208 53 D C -0.339 175.981 176.300 0.034 0.000 1.068 53 D CA 0.483 54.494 54.000 0.019 0.000 0.860 53 D CB 1.030 41.843 40.800 0.022 0.000 0.992 53 D HN 0.246 8.616 8.370 0.001 0.000 0.504 54 D N -3.597 116.813 120.400 0.017 0.000 3.650 54 D HA 0.128 4.814 4.640 0.077 0.000 0.341 54 D C -2.124 174.099 176.300 -0.128 0.000 1.479 54 D CA -0.370 53.645 54.000 0.027 0.000 0.963 54 D CB 2.134 43.005 40.800 0.119 0.000 1.449 54 D HN -0.234 8.133 8.370 -0.006 0.000 0.601 55 L N -2.048 118.903 121.223 -0.454 0.000 1.935 55 L HA -0.318 3.417 4.340 -1.008 0.000 0.474 55 L C -2.139 174.485 176.870 -0.410 0.000 1.002 55 L CA 0.565 55.041 54.840 -0.607 0.000 1.232 55 L CB -1.300 40.614 42.059 -0.242 0.000 1.316 55 L HN 0.321 8.215 8.230 -0.559 0.000 0.686 56 D N -0.273 119.893 120.400 -0.391 0.000 3.145 56 D HA 0.160 4.768 4.640 -0.054 0.000 0.345 56 D C -1.691 174.667 176.300 0.097 0.000 1.391 56 D CA -0.793 53.181 54.000 -0.044 0.000 0.930 56 D CB 3.630 44.497 40.800 0.112 0.000 1.451 56 D HN -0.132 7.879 8.370 -0.598 0.000 0.555 57 D N -4.186 116.315 120.400 0.169 0.000 3.178 57 D HA 0.045 4.983 4.640 0.496 0.000 0.301 57 D C -2.175 174.147 176.300 0.037 0.000 1.117 57 D CA 0.141 54.294 54.000 0.256 0.000 0.715 57 D CB 2.031 42.956 40.800 0.209 0.000 1.333 57 D HN 0.025 8.465 8.370 0.117 0.000 0.473 58 Y N -0.934 119.000 120.300 -0.610 0.000 2.509 58 Y HA 0.221 4.537 4.550 -0.423 -0.020 0.341 58 Y C -0.689 174.857 175.900 -0.590 0.000 1.038 58 Y CA 0.625 58.245 58.100 -0.800 0.000 1.089 58 Y CB 3.256 40.883 38.460 -1.387 0.000 1.241 58 Y HN 0.204 8.221 8.280 -0.439 0.000 0.468 59 c N 2.563 121.030 118.600 -0.222 0.000 2.482 59 c HA 0.000 4.523 4.570 -0.079 0.000 0.378 59 c C -1.438 172.627 174.090 -0.041 0.000 1.284 59 c CA 0.421 56.693 56.329 -0.095 0.000 1.826 59 c CB -0.331 42.160 42.510 -0.031 0.000 2.473 59 c HN 0.356 8.504 8.230 -0.236 -0.059 0.562 60 N N 5.135 123.838 118.700 0.006 0.000 2.455 60 N HA 0.052 4.975 4.740 0.058 -0.148 0.285 60 N C -0.121 175.418 175.510 0.049 0.000 1.080 60 N CA -0.053 53.033 53.050 0.061 0.000 0.932 60 N CB 4.378 42.951 38.487 0.143 0.000 1.610 60 N HN 0.245 8.624 8.380 -0.002 0.000 0.493 61 G N 1.071 109.897 108.800 0.044 0.000 2.402 61 G HA2 -0.398 3.580 3.960 0.029 0.000 0.300 61 G HA3 -0.398 3.578 3.960 0.026 0.000 0.300 61 G C -0.071 174.816 174.900 -0.022 0.000 0.987 61 G CA 1.496 46.610 45.100 0.023 0.000 0.881 61 G HN 0.012 8.334 8.290 0.053 0.000 0.512 62 I N -4.514 116.034 120.570 -0.038 0.000 2.320 62 I HA 0.032 4.090 4.170 -0.187 0.000 0.283 62 I C -0.250 175.612 176.117 -0.425 0.000 1.086 62 I CA -3.934 57.261 61.300 -0.175 0.000 1.539 62 I CB -2.668 35.260 38.000 -0.122 0.000 1.504 62 I HN -0.470 7.711 8.210 0.010 0.034 0.661 63 S N 4.137 119.643 115.700 -0.322 0.000 4.053 63 S HA -0.132 4.334 4.470 -0.006 0.000 0.184 63 S C 0.092 174.142 174.600 -0.917 0.000 1.324 63 S CA 0.300 58.296 58.200 -0.341 0.000 0.956 63 S CB -1.162 62.016 63.200 -0.036 0.000 1.503 63 S HN -0.249 7.899 8.310 -0.183 0.053 0.440 64 A N -1.521 119.799 122.820 -2.501 0.000 3.157 64 A HA -0.322 2.920 4.320 -2.088 -0.175 0.237 64 A C -1.161 176.048 177.584 -0.625 0.000 1.330 64 A CA 1.072 52.129 52.037 -1.633 0.000 0.992 64 A CB -1.251 17.477 19.000 -0.453 0.000 1.131 64 A HN 0.729 6.753 8.150 -3.408 0.081 0.781 65 G N -3.662 104.812 108.800 -0.543 0.000 3.340 65 G HA2 0.279 4.123 3.960 -0.193 0.000 0.176 65 G HA3 0.279 4.118 3.960 -0.202 0.000 0.176 65 G C -2.609 172.188 174.900 -0.172 0.000 1.103 65 G CA -1.255 43.693 45.100 -0.253 0.000 0.779 65 G HN -0.147 7.550 8.290 -0.714 0.165 0.673 66 c N -0.986 117.559 118.600 -0.091 0.000 3.181 66 c HA 0.398 4.950 4.570 -0.029 0.000 0.362 66 c C -1.973 172.137 174.090 0.032 0.000 1.125 66 c CA -2.139 54.178 56.329 -0.019 0.000 1.265 66 c CB 1.157 43.674 42.510 0.011 0.000 1.632 66 c HN 0.147 8.327 8.230 -0.083 0.000 0.525 67 P HA 0.131 4.604 4.420 0.089 0.000 0.293 67 P C -1.243 176.129 177.300 0.121 0.000 1.285 67 P CA 0.226 63.410 63.100 0.139 0.000 0.775 67 P CB 0.892 32.764 31.700 0.287 0.000 1.351 68 R N -2.704 117.855 120.500 0.099 0.000 2.566 68 R HA 0.052 4.420 4.340 0.047 0.000 0.388 68 R C -0.911 175.378 176.300 -0.019 0.000 0.989 68 R CA -0.584 55.540 56.100 0.040 0.000 1.164 68 R CB 0.503 30.813 30.300 0.017 0.000 1.459 68 R HN 0.126 8.462 8.270 0.110 0.000 0.553 69 N N 0.181 118.845 118.700 -0.060 0.000 2.492 69 N HA 0.351 4.952 4.740 -0.232 0.000 0.289 69 N C -2.361 172.795 175.510 -0.589 0.000 1.133 69 N CA -2.135 50.718 53.050 -0.328 0.000 0.961 69 N CB 0.908 39.134 38.487 -0.435 0.000 1.186 69 N HN -0.423 8.004 8.380 0.079 0.000 0.493 70 P HA 0.097 4.390 4.420 -0.212 0.000 0.276 70 P C -1.666 175.227 177.300 -0.678 0.000 1.243 70 P CA 0.262 63.109 63.100 -0.421 0.000 0.768 70 P CB 0.473 32.023 31.700 -0.251 0.000 0.856 71 F N 1.245 121.210 119.950 0.024 0.000 2.102 71 F HA 0.143 4.603 4.527 -0.113 0.000 0.254 71 F C -0.194 175.658 175.800 0.086 0.000 0.975 71 F CA 0.589 58.597 58.000 0.013 0.000 1.176 71 F CB 0.957 40.035 39.000 0.131 0.000 1.358 71 F HN 0.157 8.501 8.300 0.073 0.000 0.728 72 H N 2.302 121.537 119.070 0.274 0.000 2.929 72 H HA -0.101 4.571 4.556 0.194 0.000 0.317 72 H C -0.998 174.387 175.328 0.095 0.000 1.031 72 H CA 0.565 56.718 56.048 0.175 0.000 1.466 72 H CB 0.537 30.386 29.762 0.146 0.000 1.482 72 H HN -0.434 8.305 8.280 0.500 -0.159 0.561 73 A N 0.000 122.537 122.820 -0.472 0.000 2.254 73 A HA 0.000 4.151 4.320 -0.282 0.000 0.244 73 A CA 0.000 51.800 52.037 -0.395 0.000 0.836 73 A CB 0.000 18.898 19.000 -0.170 0.000 0.831 73 A HN 0.000 7.969 8.150 -0.301 0.000 0.486