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 1e9t_4_A DATA FIRST_RESID 1 DATA SEQUENCE EEYVGLSANQ cAVPAKDRVD cGYPHVTPKE cNNRGccFDS RIPGVPWcFK DATA SEQUENCE PLQEAECTF 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 4.384 4.350 0.057 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.432 56.400 0.054 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 E N -1.018 119.238 120.200 0.094 0.000 1.790 2 E HA -0.025 4.373 4.350 0.080 0.000 0.239 2 E C -1.428 175.285 176.600 0.188 0.000 1.072 2 E CA 0.014 56.473 56.400 0.098 0.000 1.530 2 E CB 0.348 30.084 29.700 0.060 0.000 4.031 2 E HN 0.056 8.494 8.360 0.130 0.000 0.911 3 Y N 0.448 120.752 120.300 0.006 0.000 2.734 3 Y HA -0.338 4.217 4.550 0.009 0.000 0.086 3 Y C -1.622 174.282 175.900 0.005 0.000 1.850 3 Y CA 0.736 58.840 58.100 0.007 0.000 1.222 3 Y CB 0.164 38.628 38.460 0.007 0.000 1.866 3 Y HN -0.199 8.169 8.280 0.147 0.000 0.293 4 V N 6.499 126.349 119.914 -0.106 0.000 4.911 4 V HA 0.045 4.154 4.120 -0.018 0.000 0.659 4 V C -1.518 174.509 176.094 -0.112 0.000 1.968 4 V CA -0.066 62.201 62.300 -0.055 0.000 3.229 4 V CB 1.107 32.940 31.823 0.017 0.000 0.706 4 V HN -0.033 8.042 8.190 -0.192 0.000 0.593 5 G N 1.285 109.955 108.800 -0.217 0.000 2.327 5 G HA2 -0.104 3.917 3.960 -0.196 0.000 0.278 5 G HA3 -0.104 3.782 3.960 -0.124 0.000 0.278 5 G C -0.432 174.412 174.900 -0.093 0.000 1.145 5 G CA 0.999 46.004 45.100 -0.158 0.000 1.097 5 G HN 0.162 8.218 8.290 -0.390 0.000 0.430 6 L N 0.147 121.334 121.223 -0.061 0.000 2.609 6 L HA 0.226 4.543 4.340 -0.039 0.000 0.230 6 L C 0.492 177.342 176.870 -0.033 0.000 1.064 6 L CA 0.949 55.765 54.840 -0.039 0.000 0.873 6 L CB 0.440 42.482 42.059 -0.027 0.000 1.139 6 L HN 0.255 8.450 8.230 -0.057 0.000 0.490 7 S N 1.471 117.151 115.700 -0.034 0.000 2.694 7 S HA 0.113 4.569 4.470 -0.022 0.000 0.286 7 S C 0.041 174.629 174.600 -0.020 0.000 1.080 7 S CA -1.192 56.994 58.200 -0.025 0.000 0.953 7 S CB 1.735 64.921 63.200 -0.022 0.000 1.313 7 S HN -0.615 7.671 8.310 -0.039 0.000 0.555 8 A N -1.870 120.944 122.820 -0.009 0.000 2.532 8 A HA 0.151 4.480 4.320 0.015 0.000 0.273 8 A C -0.362 177.228 177.584 0.010 0.000 1.342 8 A CA -0.459 51.584 52.037 0.010 0.000 0.929 8 A CB -0.787 18.226 19.000 0.021 0.000 1.051 8 A HN 0.174 8.317 8.150 -0.012 0.000 0.521 9 N N -0.781 117.913 118.700 -0.011 0.000 2.018 9 N HA -0.323 4.404 4.740 -0.022 0.000 0.196 9 N C 2.233 177.740 175.510 -0.004 0.000 1.043 9 N CA 3.516 56.555 53.050 -0.018 0.000 0.856 9 N CB 0.328 38.796 38.487 -0.032 0.000 1.042 9 N HN -0.457 7.818 8.380 -0.021 0.092 0.423 10 Q N -2.541 117.259 119.800 -0.001 0.000 2.226 10 Q HA -0.200 4.147 4.340 0.013 0.000 0.204 10 Q C -0.718 175.341 176.000 0.100 0.000 0.975 10 Q CA 2.577 58.394 55.803 0.024 0.000 0.866 10 Q CB -0.218 28.519 28.738 -0.001 0.000 0.915 10 Q HN 0.477 8.735 8.270 -0.020 0.000 0.440 11 c N -3.480 115.197 118.600 0.129 0.000 2.429 11 c HA 0.438 5.317 4.570 0.516 0.000 0.310 11 c C -0.890 173.309 174.090 0.182 0.000 1.446 11 c CA -2.354 54.165 56.329 0.316 0.000 1.747 11 c CB -2.550 40.128 42.510 0.279 0.000 2.865 11 c HN -0.111 8.034 8.230 0.076 0.130 0.554 12 A N 0.758 123.602 122.820 0.041 0.000 3.154 12 A HA 0.239 4.549 4.320 -0.016 0.000 0.310 12 A C -1.479 176.037 177.584 -0.113 0.000 1.093 12 A CA -0.204 51.814 52.037 -0.031 0.000 1.006 12 A CB 0.370 19.352 19.000 -0.029 0.000 1.084 12 A HN -0.526 7.579 8.150 0.028 0.062 0.549 13 V N -0.721 119.050 119.914 -0.237 0.000 2.743 13 V HA 0.123 4.116 4.120 -0.212 0.000 0.301 13 V C -0.928 175.001 176.094 -0.276 0.000 1.057 13 V CA -3.910 58.199 62.300 -0.318 0.000 1.006 13 V CB 0.535 32.030 31.823 -0.546 0.000 1.024 13 V HN -0.680 7.274 8.190 -0.304 0.053 0.473 14 P HA -0.020 4.323 4.420 -0.128 0.000 0.245 14 P C -1.113 176.096 177.300 -0.152 0.000 1.212 14 P CA 0.377 63.390 63.100 -0.145 0.000 0.774 14 P CB 0.157 31.794 31.700 -0.105 0.000 0.999 15 A N -5.194 117.487 122.820 -0.232 0.000 3.882 15 A HA -0.362 3.782 4.320 -0.293 0.000 0.242 15 A C 0.080 177.588 177.584 -0.126 0.000 0.824 15 A CA 1.902 53.822 52.037 -0.194 0.000 1.520 15 A CB -1.373 17.566 19.000 -0.101 0.000 0.993 15 A HN -0.109 7.757 8.150 -0.329 0.086 0.728 16 K N -3.451 116.886 120.400 -0.105 0.000 2.458 16 K HA -0.037 4.253 4.320 -0.050 0.000 0.194 16 K C -0.750 175.805 176.600 -0.075 0.000 1.024 16 K CA 0.839 57.085 56.287 -0.069 0.000 1.108 16 K CB -0.478 31.992 32.500 -0.051 0.000 0.846 16 K HN -0.054 8.015 8.250 -0.112 0.114 0.518 17 D N -1.375 118.957 120.400 -0.115 0.000 2.620 17 D HA 0.147 4.747 4.640 -0.067 0.000 0.260 17 D C -1.468 174.758 176.300 -0.123 0.000 1.367 17 D CA -0.712 53.226 54.000 -0.103 0.000 0.805 17 D CB 0.562 41.296 40.800 -0.111 0.000 1.096 17 D HN -0.251 7.930 8.370 -0.164 0.090 0.488 18 R N 0.202 120.622 120.500 -0.135 0.000 2.438 18 R HA 0.023 4.256 4.340 -0.178 0.000 0.287 18 R C 0.126 176.438 176.300 0.021 0.000 1.077 18 R CA -0.314 55.728 56.100 -0.096 0.000 1.034 18 R CB 0.132 30.400 30.300 -0.052 0.000 0.993 18 R HN -0.770 7.427 8.270 -0.122 0.000 0.459 19 V N -0.263 119.700 119.914 0.082 0.000 3.647 19 V HA 0.047 4.196 4.120 0.049 0.000 0.279 19 V C -0.376 175.780 176.094 0.104 0.000 1.314 19 V CA -1.407 60.941 62.300 0.080 0.000 1.125 19 V CB 0.060 31.929 31.823 0.077 0.000 0.907 19 V HN 0.048 8.316 8.190 0.129 0.000 0.434 20 D N -1.325 119.174 120.400 0.164 0.000 4.543 20 D HA -0.372 4.558 4.640 0.224 -0.156 0.236 20 D C -0.592 175.778 176.300 0.117 0.000 1.047 20 D CA 1.122 55.217 54.000 0.159 0.000 1.254 20 D CB -0.730 40.131 40.800 0.101 0.000 0.762 20 D HN -0.557 7.893 8.370 0.220 0.053 0.381 21 c N 3.702 122.394 118.600 0.153 0.000 2.448 21 c HA -0.192 4.414 4.570 0.061 0.000 0.280 21 c C 0.408 174.442 174.090 -0.094 0.000 1.398 21 c CA 0.411 56.793 56.329 0.088 0.000 1.774 21 c CB -0.479 42.192 42.510 0.268 0.000 1.888 21 c HN 0.304 8.545 8.230 0.214 0.118 0.519 22 G N -0.534 108.266 108.800 -0.000 0.000 2.684 22 G HA2 -0.342 3.558 3.960 -0.100 0.000 0.229 22 G HA3 -0.342 3.634 3.960 0.025 0.000 0.229 22 G C -1.725 173.047 174.900 -0.213 0.000 0.927 22 G CA 0.528 45.589 45.100 -0.064 0.000 1.147 22 G HN -0.454 7.874 8.290 0.108 0.027 0.402 23 Y N 4.341 124.687 120.300 0.078 0.000 2.524 23 Y HA 0.099 4.698 4.550 0.081 0.000 0.347 23 Y C -1.683 174.277 175.900 0.100 0.000 1.005 23 Y CA -2.643 55.516 58.100 0.098 0.000 1.025 23 Y CB 2.731 41.271 38.460 0.132 0.000 1.275 23 Y HN -0.427 7.987 8.280 0.222 0.000 0.460 24 P HA -0.011 4.484 4.420 0.125 0.000 0.206 24 P C -0.754 176.693 177.300 0.246 0.000 1.212 24 P CA 0.901 64.108 63.100 0.178 0.000 0.919 24 P CB 0.564 32.306 31.700 0.069 0.000 0.755 25 H N -1.300 117.831 119.070 0.103 0.000 2.982 25 H HA 0.182 4.775 4.556 0.063 0.000 0.261 25 H C -1.171 174.194 175.328 0.061 0.000 1.603 25 H CA -1.659 54.427 56.048 0.064 0.000 1.398 25 H CB -1.208 28.571 29.762 0.028 0.000 1.693 25 H HN 0.052 8.530 8.280 0.329 0.000 0.535 26 V N 0.219 120.262 119.914 0.215 0.000 2.509 26 V HA 0.280 4.417 4.120 0.028 0.000 0.284 26 V C -0.976 175.233 176.094 0.192 0.000 1.047 26 V CA -0.426 62.008 62.300 0.223 0.000 0.952 26 V CB 0.834 32.914 31.823 0.429 0.000 0.988 26 V HN -0.451 7.888 8.190 0.249 0.000 0.469 27 T N 1.947 116.272 114.554 -0.382 0.000 2.762 27 T HA 0.371 4.049 4.350 -1.121 0.000 0.301 27 T C -2.271 170.944 174.700 -2.476 0.000 1.299 27 T CA -3.339 58.034 62.100 -1.212 0.000 1.005 27 T CB 1.413 69.954 68.868 -0.546 0.000 1.377 27 T HN -0.226 7.891 8.240 -0.392 -0.111 0.504 28 P HA 0.115 3.970 4.420 -0.940 0.000 0.254 28 P C -1.403 175.593 177.300 -0.507 0.000 1.631 28 P CA 0.292 62.764 63.100 -1.047 0.000 0.861 28 P CB -0.974 30.509 31.700 -0.360 0.000 1.663 29 K N -4.071 116.008 120.400 -0.535 0.000 2.432 29 K HA -0.000 4.343 4.320 -0.237 -0.166 0.143 29 K C 0.200 176.611 176.600 -0.316 0.000 2.184 29 K CA 1.223 57.320 56.287 -0.316 0.000 1.300 29 K CB 0.981 33.333 32.500 -0.246 0.000 2.435 29 K HN -0.114 7.571 8.250 -0.726 0.130 0.512 30 E N -0.920 119.034 120.200 -0.410 0.000 2.112 30 E HA -0.145 4.004 4.350 -0.336 0.000 0.190 30 E C 1.326 177.668 176.600 -0.429 0.000 0.979 30 E CA 2.914 59.058 56.400 -0.427 0.000 0.814 30 E CB 0.795 30.145 29.700 -0.584 0.000 0.762 30 E HN 0.409 8.474 8.360 -0.491 0.000 0.460 31 c N -1.097 117.255 118.600 -0.413 0.000 2.450 31 c HA -0.139 4.097 4.570 -0.556 0.000 0.279 31 c C 1.175 175.084 174.090 -0.301 0.000 1.335 31 c CA 2.238 58.359 56.329 -0.346 0.000 1.749 31 c CB -1.256 41.284 42.510 0.049 0.000 1.963 31 c HN -0.282 7.594 8.230 -0.492 0.058 0.501 32 N N -0.733 117.834 118.700 -0.222 0.000 2.336 32 N HA -0.077 4.719 4.740 -0.119 -0.127 0.189 32 N C -0.126 175.300 175.510 -0.139 0.000 1.113 32 N CA 1.414 54.377 53.050 -0.145 0.000 0.858 32 N CB -0.429 37.994 38.487 -0.106 0.000 0.970 32 N HN -0.197 7.919 8.380 -0.268 0.103 0.471 33 N N 0.455 119.044 118.700 -0.185 0.000 2.499 33 N HA -0.076 4.607 4.740 -0.095 0.000 0.182 33 N C 1.182 176.626 175.510 -0.110 0.000 1.034 33 N CA 1.558 54.528 53.050 -0.134 0.000 0.882 33 N CB 0.814 39.213 38.487 -0.148 0.000 1.125 33 N HN -0.728 7.358 8.380 -0.253 0.143 0.436 34 R N -0.201 120.186 120.500 -0.187 0.000 2.127 34 R HA -0.155 4.170 4.340 -0.025 0.000 0.238 34 R C 0.142 176.440 176.300 -0.003 0.000 1.134 34 R CA 0.702 56.730 56.100 -0.119 0.000 0.975 34 R CB 0.494 30.585 30.300 -0.348 0.000 0.865 34 R HN 0.009 8.003 8.270 -0.295 0.100 0.447 35 G N -3.335 105.441 108.800 -0.039 0.000 2.328 35 G HA2 -0.231 3.798 3.960 0.114 0.000 0.244 35 G HA3 -0.231 3.753 3.960 0.040 0.000 0.244 35 G C -1.570 173.400 174.900 0.116 0.000 1.317 35 G CA -0.432 44.706 45.100 0.064 0.000 1.261 35 G HN -0.281 7.911 8.290 -0.135 0.018 0.648 36 c N -0.858 117.768 118.600 0.043 0.000 3.270 36 c HA -0.048 4.584 4.570 0.103 0.000 0.310 36 c C -2.234 171.850 174.090 -0.010 0.000 1.453 36 c CA 0.001 56.376 56.329 0.077 0.000 1.115 36 c CB 1.039 43.680 42.510 0.219 0.000 1.647 36 c HN -0.582 7.642 8.230 -0.011 0.000 0.400 37 c N -0.012 118.555 118.600 -0.054 0.000 2.614 37 c HA 0.403 4.914 4.570 -0.097 0.000 0.320 37 c C -1.970 171.883 174.090 -0.394 0.000 1.200 37 c CA 0.412 56.632 56.329 -0.181 0.000 1.700 37 c CB 2.438 44.879 42.510 -0.115 0.000 2.275 37 c HN 0.282 8.498 8.230 -0.023 0.000 0.492 38 F N 2.392 122.040 119.950 -0.504 0.000 2.613 38 F HA 0.201 4.507 4.527 -0.492 -0.075 0.342 38 F C -2.106 173.372 175.800 -0.537 0.000 1.066 38 F CA -0.441 57.270 58.000 -0.481 0.000 1.002 38 F CB 3.697 42.535 39.000 -0.270 0.000 1.319 38 F HN 0.282 8.517 8.300 -0.109 0.000 0.495 39 D N -0.000 119.355 120.400 -1.741 0.000 2.751 39 D HA 0.048 4.223 4.640 -0.774 0.000 0.236 39 D C -2.225 172.927 176.300 -1.912 0.000 1.196 39 D CA -0.128 53.154 54.000 -1.197 0.000 0.741 39 D CB 1.794 42.404 40.800 -0.316 0.000 1.474 39 D HN -0.324 6.137 8.370 -3.183 0.000 0.452 40 S N 0.847 115.610 115.700 -1.561 0.000 2.960 40 S HA 0.100 1.804 4.470 -4.611 0.000 0.256 40 S C 0.450 174.468 174.600 -0.969 0.000 1.017 40 S CA 0.074 56.904 58.200 -2.283 0.000 1.144 40 S CB 1.445 63.609 63.200 -1.726 0.000 1.109 40 S HN 0.121 7.886 8.310 -0.907 0.000 0.638 41 R N 1.183 121.336 120.500 -0.578 0.000 2.083 41 R HA -0.137 4.088 4.340 -0.192 0.000 0.237 41 R C -0.669 175.583 176.300 -0.080 0.000 1.137 41 R CA 2.367 58.328 56.100 -0.231 0.000 0.951 41 R CB 0.436 30.648 30.300 -0.147 0.000 0.851 41 R HN 0.008 8.293 8.270 -0.589 -0.369 0.434 42 I N -8.394 112.169 120.570 -0.012 0.000 2.656 42 I HA 0.398 4.695 4.170 0.210 0.000 0.292 42 I C -2.963 173.450 176.117 0.494 0.000 1.144 42 I CA -4.264 57.151 61.300 0.193 0.000 1.038 42 I CB 1.055 39.114 38.000 0.098 0.000 1.244 42 I HN -0.688 7.616 8.210 -0.115 -0.163 0.420 43 P HA 0.130 4.702 4.420 0.253 0.000 0.219 43 P C 1.128 178.511 177.300 0.137 0.000 1.154 43 P CA 1.157 64.426 63.100 0.282 0.000 0.826 43 P CB 0.671 32.393 31.700 0.037 0.000 0.795 44 G N -0.256 108.616 108.800 0.120 0.000 2.606 44 G HA2 -0.218 3.781 3.960 0.065 0.000 0.221 44 G HA3 -0.218 3.767 3.960 0.042 0.000 0.221 44 G C -0.108 174.843 174.900 0.085 0.000 1.152 44 G CA 1.258 46.402 45.100 0.073 0.000 0.765 44 G HN 0.156 8.523 8.290 0.130 0.000 0.595 45 V N -1.778 118.216 119.914 0.134 0.000 3.295 45 V HA 0.305 4.481 4.120 0.094 0.000 0.308 45 V C -2.090 174.134 176.094 0.217 0.000 1.068 45 V CA -3.707 58.676 62.300 0.139 0.000 1.062 45 V CB 0.192 32.079 31.823 0.106 0.000 1.162 45 V HN -0.877 7.414 8.190 0.164 -0.002 0.456 46 P HA 0.111 4.652 4.420 0.200 0.000 0.268 46 P C -0.578 176.950 177.300 0.379 0.000 1.541 46 P CA -0.444 62.809 63.100 0.255 0.000 1.093 46 P CB -1.209 30.621 31.700 0.218 0.000 1.551 47 W N 3.206 124.516 121.300 0.018 0.000 2.262 47 W HA -0.416 4.184 4.660 -0.166 -0.039 0.331 47 W C 0.486 176.801 176.519 -0.341 0.000 1.315 47 W CA 2.200 59.435 57.345 -0.183 0.000 1.302 47 W CB -0.714 28.593 29.460 -0.256 0.000 1.128 47 W HN -0.584 7.866 8.180 0.450 0.000 0.482 48 c N -2.146 116.505 118.600 0.084 0.000 2.281 48 c HA 0.316 4.837 4.570 -0.351 -0.162 0.336 48 c C -0.608 173.512 174.090 0.051 0.000 1.217 48 c CA -0.882 55.424 56.329 -0.038 0.000 1.730 48 c CB -2.038 40.616 42.510 0.240 0.000 2.338 48 c HN -0.362 8.022 8.230 0.235 -0.013 0.521 49 F N 7.035 127.057 119.950 0.121 0.000 2.620 49 F HA 0.382 5.068 4.527 0.107 -0.096 0.320 49 F C -2.100 173.755 175.800 0.091 0.000 1.069 49 F CA -3.342 54.714 58.000 0.093 0.000 0.953 49 F CB 2.054 41.080 39.000 0.044 0.000 1.322 49 F HN 0.139 7.743 8.300 -1.159 0.000 0.479 50 K N -0.692 119.926 120.400 0.364 0.000 2.230 50 K HA 0.055 4.497 4.320 0.203 0.000 0.253 50 K C -1.342 175.440 176.600 0.303 0.000 1.008 50 K CA -1.263 55.174 56.287 0.250 0.000 0.910 50 K CB -0.430 32.166 32.500 0.160 0.000 0.994 50 K HN 0.002 8.441 8.250 0.314 0.000 0.495 51 P HA 0.003 4.734 4.420 0.204 -0.188 0.281 51 P C -0.603 176.755 177.300 0.096 0.000 1.286 51 P CA -0.724 62.467 63.100 0.150 0.000 0.772 51 P CB 0.337 32.090 31.700 0.089 0.000 0.862 52 L N 5.167 126.433 121.223 0.073 0.000 2.742 52 L HA -0.232 4.102 4.340 -0.010 0.000 0.297 52 L C -0.060 176.817 176.870 0.012 0.000 1.238 52 L CA 0.600 55.445 54.840 0.008 0.000 0.895 52 L CB 0.859 42.899 42.059 -0.031 0.000 1.166 52 L HN 0.642 8.865 8.230 0.102 0.068 0.494 53 Q N 5.273 125.076 119.800 0.004 0.000 2.684 53 Q HA -0.215 4.137 4.340 0.020 0.000 0.233 53 Q C -0.774 175.227 176.000 0.000 0.000 1.352 53 Q CA -0.308 55.500 55.803 0.008 0.000 0.872 53 Q CB -2.064 26.677 28.738 0.006 0.000 1.674 53 Q HN 0.337 8.604 8.270 -0.005 0.000 0.558 54 E N 2.879 123.081 120.200 0.002 0.000 2.729 54 E HA -0.308 4.033 4.350 -0.014 0.000 0.246 54 E C -1.272 175.328 176.600 -0.000 0.000 0.984 54 E CA 0.358 56.756 56.400 -0.004 0.000 0.951 54 E CB -0.097 29.602 29.700 -0.003 0.000 0.914 54 E HN 0.158 8.497 8.360 0.009 0.026 0.509 55 A N 3.089 125.905 122.820 -0.008 0.000 2.602 55 A HA 0.598 4.920 4.320 0.003 0.000 0.290 55 A C -1.600 175.979 177.584 -0.009 0.000 1.114 55 A CA -0.556 51.479 52.037 -0.004 0.000 0.683 55 A CB 2.034 21.033 19.000 -0.002 0.000 1.281 55 A HN 0.314 8.454 8.150 -0.017 0.000 0.416 56 E N -0.100 120.099 120.200 -0.002 0.000 2.334 56 E HA 0.440 4.785 4.350 -0.009 0.000 0.280 56 E C -1.266 175.339 176.600 0.009 0.000 0.899 56 E CA -0.120 56.279 56.400 -0.001 0.000 0.813 56 E CB 2.071 31.771 29.700 0.001 0.000 1.318 56 E HN 0.290 8.652 8.360 0.004 0.000 0.399 57 C N 6.132 125.441 119.300 0.014 0.000 2.503 57 C HA 0.311 4.784 4.460 0.021 0.000 0.344 57 C C -1.125 173.889 174.990 0.039 0.000 1.610 57 C CA 0.398 59.430 59.018 0.024 0.000 2.351 57 C CB 0.681 28.435 27.740 0.024 0.000 2.044 57 C HN 0.552 8.788 8.230 0.010 0.000 0.680 58 T N -0.261 114.327 114.554 0.058 0.000 3.579 58 T HA 0.085 4.489 4.350 0.090 0.000 0.360 58 T C -0.638 174.175 174.700 0.187 0.000 1.285 58 T CA -0.002 62.159 62.100 0.101 0.000 1.127 58 T CB 0.730 69.651 68.868 0.088 0.000 1.244 58 T HN -0.720 7.550 8.240 0.050 0.000 0.476 59 F N 0.000 119.948 119.950 -0.004 0.000 0.000 59 F HA 0.000 4.524 4.527 -0.005 0.000 0.000 59 F CA 0.000 57.997 58.000 -0.005 0.000 0.000 59 F CB 0.000 38.997 39.000 -0.005 0.000 0.000 59 F HN 0.000 8.421 8.300 0.201 0.000 0.000