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 1nea_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ PPTTKTcPGE TNcYKKVWRD HRGTIIERGc GcPTVKPGIK DATA SEQUENCE LNccTTDKcN N 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 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 1 L C 0.000 176.852 176.870 -0.030 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 2 E N -1.509 118.659 120.200 -0.053 0.000 2.266 2 E HA 0.607 5.038 4.350 -0.061 -0.118 0.268 2 E C -1.517 174.999 176.600 -0.140 0.000 0.879 2 E CA -1.213 55.138 56.400 -0.080 0.000 0.762 2 E CB 3.678 33.328 29.700 -0.083 0.000 1.199 2 E HN 0.112 8.438 8.360 -0.056 0.000 0.422 3 c N -0.705 117.794 118.600 -0.169 0.000 3.291 3 c HA 0.357 4.712 4.570 -0.357 0.000 0.316 3 c C -0.802 173.116 174.090 -0.285 0.000 1.391 3 c CA -1.086 55.093 56.329 -0.250 0.000 1.394 3 c CB 4.011 46.453 42.510 -0.114 0.000 1.744 3 c HN 0.144 8.300 8.230 -0.124 0.000 0.461 4 H N 2.457 121.514 119.070 -0.020 0.000 2.482 4 H HA 0.202 4.845 4.556 -0.017 -0.097 0.344 4 H C -0.119 175.188 175.328 -0.036 0.000 1.151 4 H CA 0.182 56.216 56.048 -0.023 0.000 1.300 4 H CB 1.273 31.021 29.762 -0.023 0.000 1.494 4 H HN 0.430 8.555 8.280 -0.260 0.000 0.542 5 N N -0.152 118.600 118.700 0.085 0.000 2.466 5 N HA -0.006 4.729 4.740 -0.008 0.000 0.272 5 N C -0.421 175.098 175.510 0.014 0.000 1.455 5 N CA -0.920 52.141 53.050 0.018 0.000 0.875 5 N CB 1.063 39.551 38.487 0.003 0.000 1.372 5 N HN -0.010 8.433 8.380 0.104 0.000 0.492 6 Q N -1.775 118.037 119.800 0.021 0.000 2.354 6 Q HA 0.059 4.402 4.340 0.005 0.000 0.244 6 Q C -1.292 174.703 176.000 -0.008 0.000 0.969 6 Q CA -0.126 55.678 55.803 0.003 0.000 0.885 6 Q CB 0.672 29.404 28.738 -0.009 0.000 1.241 6 Q HN -0.239 8.057 8.270 0.043 0.000 0.461 7 Q N 1.198 120.994 119.800 -0.007 0.000 2.235 7 Q HA 0.207 4.539 4.340 -0.014 0.000 0.256 7 Q C 1.104 177.091 176.000 -0.022 0.000 0.951 7 Q CA -1.273 54.524 55.803 -0.010 0.000 0.890 7 Q CB 2.655 31.396 28.738 0.004 0.000 1.279 7 Q HN 0.107 8.375 8.270 -0.004 0.000 0.444 8 S N 3.976 119.655 115.700 -0.034 0.000 2.834 8 S HA -0.459 3.981 4.470 -0.052 0.000 0.372 8 S C 0.320 174.898 174.600 -0.037 0.000 1.453 8 S CA 2.750 60.923 58.200 -0.045 0.000 1.081 8 S CB -0.188 62.978 63.200 -0.056 0.000 1.263 8 S HN 0.819 9.106 8.310 -0.038 0.000 0.453 9 S N -1.323 114.360 115.700 -0.029 0.000 2.847 9 S HA 0.121 4.573 4.470 -0.030 0.000 0.254 9 S C -0.320 174.268 174.600 -0.021 0.000 1.039 9 S CA -0.610 57.574 58.200 -0.027 0.000 1.113 9 S CB 1.150 64.335 63.200 -0.025 0.000 1.092 9 S HN -0.396 7.886 8.310 -0.025 0.013 0.620 10 Q N 4.100 123.889 119.800 -0.018 0.000 2.417 10 Q HA 0.195 4.529 4.340 -0.012 0.000 0.241 10 Q C -1.614 174.376 176.000 -0.016 0.000 1.008 10 Q CA -1.047 54.749 55.803 -0.013 0.000 0.901 10 Q CB -0.330 28.404 28.738 -0.007 0.000 1.259 10 Q HN -0.307 7.952 8.270 -0.018 0.000 0.489 11 P HA 0.085 4.491 4.420 -0.023 0.000 0.272 11 P C -2.035 175.255 177.300 -0.016 0.000 1.240 11 P CA -1.324 61.766 63.100 -0.017 0.000 0.791 11 P CB -0.423 31.270 31.700 -0.012 0.000 0.978 12 P HA 0.028 4.434 4.420 -0.023 0.000 0.267 12 P C -1.216 176.089 177.300 0.009 0.000 1.209 12 P CA 0.471 63.559 63.100 -0.019 0.000 0.763 12 P CB 0.029 31.702 31.700 -0.046 0.000 0.816 13 T N 0.388 114.960 114.554 0.030 0.000 2.883 13 T HA 0.255 4.627 4.350 0.037 0.000 0.296 13 T C -1.661 173.085 174.700 0.077 0.000 1.117 13 T CA -1.538 60.586 62.100 0.041 0.000 1.006 13 T CB 2.993 71.876 68.868 0.025 0.000 1.191 13 T HN -0.355 7.905 8.240 0.033 0.000 0.508 14 T N -0.087 114.504 114.554 0.061 0.000 2.841 14 T HA 0.224 4.665 4.350 0.058 -0.057 0.296 14 T C -1.881 172.825 174.700 0.011 0.000 1.166 14 T CA -1.165 60.964 62.100 0.048 0.000 1.007 14 T CB 2.182 71.089 68.868 0.066 0.000 1.253 14 T HN 0.117 8.382 8.240 0.042 0.000 0.511 15 K N 0.254 120.646 120.400 -0.012 0.000 2.509 15 K HA 0.497 4.816 4.320 -0.003 0.000 0.266 15 K C -1.766 174.821 176.600 -0.022 0.000 0.987 15 K CA -1.323 54.959 56.287 -0.010 0.000 0.868 15 K CB 4.495 36.993 32.500 -0.003 0.000 1.421 15 K HN 0.258 8.486 8.250 -0.036 0.000 0.444 16 T N -1.735 112.812 114.554 -0.012 0.000 2.841 16 T HA 0.508 4.950 4.350 -0.025 -0.107 0.283 16 T C -0.422 174.274 174.700 -0.005 0.000 1.000 16 T CA -1.334 60.758 62.100 -0.014 0.000 0.977 16 T CB 1.028 69.889 68.868 -0.011 0.000 0.979 16 T HN 0.024 8.261 8.240 -0.006 0.000 0.446 17 c N 4.114 122.712 118.600 -0.005 0.000 3.414 17 c HA 0.431 5.005 4.570 0.005 0.000 0.208 17 c C -2.073 172.018 174.090 0.003 0.000 1.422 17 c CA -2.973 53.358 56.329 0.004 0.000 1.437 17 c CB -0.759 41.758 42.510 0.013 0.000 1.850 17 c HN 0.610 8.834 8.230 -0.010 0.000 0.481 18 P HA -0.097 4.323 4.420 -0.001 0.000 0.263 18 P C -0.670 176.631 177.300 0.002 0.000 1.276 18 P CA 0.979 64.079 63.100 0.000 0.000 0.986 18 P CB -1.094 30.605 31.700 -0.001 0.000 1.105 19 G N 4.827 113.628 108.800 0.003 0.000 3.847 19 G HA2 -0.105 3.856 3.960 0.002 0.000 0.189 19 G HA3 -0.105 3.857 3.960 0.004 0.000 0.189 19 G C -0.671 174.231 174.900 0.004 0.000 0.907 19 G CA 0.241 45.343 45.100 0.003 0.000 0.893 19 G HN -0.007 8.285 8.290 0.003 0.000 0.379 20 E N 0.175 120.379 120.200 0.007 0.000 2.250 20 E HA 0.366 4.720 4.350 0.008 0.000 0.265 20 E C -0.719 175.886 176.600 0.009 0.000 1.033 20 E CA -1.316 55.090 56.400 0.010 0.000 0.888 20 E CB 1.427 31.137 29.700 0.018 0.000 1.151 20 E HN -0.494 7.871 8.360 0.008 0.000 0.412 21 T N -3.096 111.465 114.554 0.010 0.000 3.043 21 T HA 0.016 4.369 4.350 0.005 0.000 0.272 21 T C -1.110 173.598 174.700 0.014 0.000 0.990 21 T CA -0.164 61.941 62.100 0.009 0.000 0.897 21 T CB 0.602 69.474 68.868 0.006 0.000 1.111 21 T HN 0.138 8.385 8.240 0.012 0.000 0.529 22 N N -0.322 118.392 118.700 0.023 0.000 2.405 22 N HA 0.393 5.223 4.740 0.027 -0.074 0.285 22 N C -1.640 173.904 175.510 0.056 0.000 1.262 22 N CA -0.612 52.459 53.050 0.035 0.000 0.773 22 N CB 3.755 42.266 38.487 0.040 0.000 1.490 22 N HN -0.819 7.577 8.380 0.025 0.000 0.486 23 c N -2.339 116.302 118.600 0.067 0.000 2.848 23 c HA 0.409 5.045 4.570 0.110 0.000 0.317 23 c C -1.885 172.301 174.090 0.159 0.000 1.260 23 c CA -0.339 56.043 56.329 0.088 0.000 1.656 23 c CB 2.731 45.256 42.510 0.025 0.000 2.174 23 c HN 0.154 8.419 8.230 0.058 0.000 0.479 24 Y N -2.033 118.278 120.300 0.018 0.000 2.605 24 Y HA 0.689 5.353 4.550 0.024 -0.100 0.343 24 Y C -2.603 173.320 175.900 0.038 0.000 1.036 24 Y CA -2.433 55.682 58.100 0.026 0.000 1.065 24 Y CB 2.850 41.325 38.460 0.024 0.000 1.288 24 Y HN 0.590 8.823 8.280 0.097 0.105 0.481 25 K N -0.960 119.528 120.400 0.147 0.000 2.371 25 K HA 0.520 4.787 4.320 -0.088 0.000 0.251 25 K C -1.574 175.146 176.600 0.201 0.000 0.934 25 K CA -1.150 55.168 56.287 0.052 0.000 0.798 25 K CB 4.487 37.021 32.500 0.056 0.000 1.204 25 K HN 0.229 8.649 8.250 0.285 0.000 0.427 26 K N 2.318 122.824 120.400 0.177 0.000 2.426 26 K HA 0.553 5.031 4.320 0.263 0.000 0.251 26 K C -2.157 174.594 176.600 0.252 0.000 0.941 26 K CA -1.285 55.169 56.287 0.277 0.000 0.808 26 K CB 4.377 37.106 32.500 0.381 0.000 1.265 26 K HN -0.057 8.248 8.250 0.093 0.000 0.432 27 V N 0.664 120.742 119.914 0.273 0.000 2.932 27 V HA 0.578 4.877 4.120 0.096 -0.122 0.307 27 V C -2.128 174.162 176.094 0.327 0.000 1.147 27 V CA -0.894 61.517 62.300 0.185 0.000 0.951 27 V CB 3.457 35.325 31.823 0.075 0.000 1.031 27 V HN -0.087 8.265 8.190 0.272 0.000 0.426 28 W N 1.542 122.854 121.300 0.019 0.000 3.137 28 W HA 0.572 5.241 4.660 0.014 0.000 0.324 28 W C -2.687 173.838 176.519 0.009 0.000 1.253 28 W CA -1.186 56.169 57.345 0.016 0.000 1.183 28 W CB 2.741 32.214 29.460 0.022 0.000 1.424 28 W HN 0.320 8.385 8.180 -0.193 0.000 0.566 29 R N 0.426 121.019 120.500 0.156 0.000 2.892 29 R HA 0.362 4.662 4.340 -0.067 0.000 0.265 29 R C -1.258 175.114 176.300 0.120 0.000 1.025 29 R CA -1.051 55.072 56.100 0.038 0.000 0.982 29 R CB 3.317 33.620 30.300 0.007 0.000 1.185 29 R HN 0.631 9.042 8.270 0.235 0.000 0.484 30 D N -2.015 118.424 120.400 0.065 0.000 2.825 30 D HA 0.196 4.901 4.640 0.108 0.000 0.327 30 D C -0.676 175.649 176.300 0.042 0.000 1.277 30 D CA -1.002 53.063 54.000 0.108 0.000 0.950 30 D CB 2.376 43.285 40.800 0.181 0.000 1.438 30 D HN -0.057 8.321 8.370 0.013 0.000 0.526 31 H N -2.452 116.644 119.070 0.043 0.000 2.389 31 H HA -0.080 4.489 4.556 0.022 0.000 0.299 31 H C 1.474 176.812 175.328 0.017 0.000 1.081 31 H CA 2.069 58.133 56.048 0.026 0.000 1.345 31 H CB 0.617 30.393 29.762 0.025 0.000 1.393 31 H HN 0.234 8.705 8.280 0.318 0.000 0.520 32 R N -2.245 118.343 120.500 0.147 0.000 2.210 32 R HA -0.018 4.367 4.340 0.074 0.000 0.203 32 R C -0.029 176.289 176.300 0.030 0.000 1.010 32 R CA 0.211 56.356 56.100 0.076 0.000 1.008 32 R CB 1.022 31.358 30.300 0.061 0.000 0.923 32 R HN -0.044 8.326 8.270 0.166 0.000 0.469 33 G N -3.123 105.684 108.800 0.012 0.000 2.335 33 G HA2 -0.078 3.864 3.960 -0.030 0.000 0.291 33 G HA3 -0.078 3.860 3.960 -0.037 0.000 0.291 33 G C -2.660 172.195 174.900 -0.075 0.000 1.261 33 G CA -0.026 45.054 45.100 -0.032 0.000 0.871 33 G HN -0.613 7.694 8.290 0.027 0.000 0.491 34 T N -0.950 113.523 114.554 -0.135 0.000 2.865 34 T HA 0.606 4.860 4.350 -0.267 -0.064 0.294 34 T C -1.540 172.943 174.700 -0.362 0.000 1.119 34 T CA -1.736 60.221 62.100 -0.240 0.000 1.007 34 T CB 1.906 70.678 68.868 -0.159 0.000 1.225 34 T HN -0.045 8.120 8.240 -0.124 0.000 0.515 35 I N 1.162 121.350 120.570 -0.636 0.000 3.195 35 I HA 0.509 4.447 4.170 -0.386 0.000 0.313 35 I C -1.996 173.726 176.117 -0.658 0.000 1.237 35 I CA -1.168 59.745 61.300 -0.644 0.000 0.963 35 I CB 4.157 41.676 38.000 -0.802 0.000 1.278 35 I HN 0.167 7.890 8.210 -0.812 0.000 0.460 36 I N -1.296 119.037 120.570 -0.395 0.000 2.769 36 I HA 0.530 4.730 4.170 -0.154 -0.123 0.298 36 I C -1.084 174.991 176.117 -0.069 0.000 1.128 36 I CA -1.429 59.761 61.300 -0.184 0.000 1.031 36 I CB 3.404 41.341 38.000 -0.105 0.000 1.235 36 I HN 0.353 8.374 8.210 -0.316 0.000 0.423 37 E N 1.790 122.015 120.200 0.041 0.000 2.413 37 E HA 0.298 4.651 4.350 0.006 0.000 0.277 37 E C -2.087 174.486 176.600 -0.046 0.000 0.958 37 E CA -1.533 54.892 56.400 0.042 0.000 0.779 37 E CB 3.405 33.203 29.700 0.162 0.000 1.278 37 E HN 0.458 8.866 8.360 0.080 0.000 0.456 38 R N -0.129 120.303 120.500 -0.113 0.000 2.832 38 R HA 0.767 4.941 4.340 -0.277 0.000 0.271 38 R C 0.265 176.332 176.300 -0.388 0.000 0.996 38 R CA -1.912 54.050 56.100 -0.229 0.000 0.977 38 R CB 2.685 32.922 30.300 -0.105 0.000 1.168 38 R HN 0.213 8.440 8.270 -0.071 0.000 0.482 39 G N -0.375 108.088 108.800 -0.562 0.000 2.554 39 G HA2 0.224 4.062 3.960 -0.204 0.000 0.306 39 G HA3 0.224 3.788 3.960 -0.660 0.000 0.306 39 G C -2.712 172.104 174.900 -0.139 0.000 1.320 39 G CA 0.095 44.933 45.100 -0.437 0.000 0.800 39 G HN -0.036 7.939 8.290 -0.526 0.000 0.481 40 c N 0.777 119.435 118.600 0.096 0.000 2.376 40 c HA 0.402 5.029 4.570 0.096 0.000 0.335 40 c C 0.672 174.916 174.090 0.256 0.000 1.229 40 c CA -0.689 55.725 56.329 0.140 0.000 1.867 40 c CB -0.017 42.540 42.510 0.077 0.000 2.319 40 c HN 0.265 8.574 8.230 0.131 0.000 0.515 41 G N 3.113 112.022 108.800 0.181 0.000 2.526 41 G HA2 -0.227 3.800 3.960 0.059 0.000 0.250 41 G HA3 -0.227 3.782 3.960 0.081 0.000 0.250 41 G C -3.046 171.907 174.900 0.088 0.000 1.289 41 G CA -0.319 44.846 45.100 0.107 0.000 0.947 41 G HN 0.294 8.664 8.290 0.133 0.000 0.517 42 c N 3.491 122.055 118.600 -0.061 0.000 3.319 42 c HA 0.400 4.899 4.570 -0.118 0.000 0.258 42 c C -2.204 171.768 174.090 -0.197 0.000 1.068 42 c CA -1.979 54.284 56.329 -0.110 0.000 1.193 42 c CB -1.118 41.382 42.510 -0.017 0.000 1.770 42 c HN 0.126 8.306 8.230 -0.084 0.000 0.604 43 P HA 0.147 4.458 4.420 -0.181 0.000 0.275 43 P C -1.087 176.108 177.300 -0.174 0.000 1.270 43 P CA 0.047 62.990 63.100 -0.262 0.000 0.791 43 P CB 0.491 31.985 31.700 -0.344 0.000 1.089 44 T N -1.920 112.558 114.554 -0.126 0.000 2.813 44 T HA -0.103 4.206 4.350 -0.069 0.000 0.297 44 T C -0.840 173.817 174.700 -0.072 0.000 1.036 44 T CA 0.143 62.194 62.100 -0.082 0.000 1.044 44 T CB 0.278 69.107 68.868 -0.065 0.000 0.993 44 T HN -0.294 7.872 8.240 -0.124 0.000 0.535 45 V N -0.376 119.512 119.914 -0.044 0.000 3.096 45 V HA 0.220 4.322 4.120 -0.029 0.000 0.319 45 V C -2.178 173.902 176.094 -0.024 0.000 1.103 45 V CA -2.107 60.177 62.300 -0.027 0.000 1.016 45 V CB 1.796 33.614 31.823 -0.009 0.000 1.090 45 V HN 0.177 8.344 8.190 -0.038 0.000 0.449 46 K N 2.473 122.863 120.400 -0.016 0.000 2.536 46 K HA 0.449 4.759 4.320 -0.016 0.000 0.269 46 K C -2.476 174.122 176.600 -0.003 0.000 0.965 46 K CA -2.963 53.314 56.287 -0.016 0.000 0.860 46 K CB 1.974 34.456 32.500 -0.029 0.000 1.423 46 K HN 0.095 8.341 8.250 -0.007 0.000 0.438 47 P HA -0.024 4.403 4.420 0.011 0.000 0.271 47 P C 0.442 177.751 177.300 0.015 0.000 1.226 47 P CA 0.991 64.095 63.100 0.008 0.000 0.765 47 P CB -0.110 31.593 31.700 0.005 0.000 0.835 48 G N 2.627 111.443 108.800 0.026 0.000 2.259 48 G HA2 -0.305 3.679 3.960 0.040 0.000 0.217 48 G HA3 -0.305 3.676 3.960 0.035 0.000 0.217 48 G C -1.270 173.669 174.900 0.066 0.000 1.001 48 G CA -0.319 44.805 45.100 0.040 0.000 0.627 48 G HN 0.287 8.593 8.290 0.027 0.000 0.501 49 I N 0.200 120.804 120.570 0.057 0.000 2.863 49 I HA 0.191 4.453 4.170 0.152 0.000 0.311 49 I C -1.907 174.262 176.117 0.086 0.000 1.026 49 I CA -0.824 60.532 61.300 0.094 0.000 1.077 49 I CB 2.411 40.437 38.000 0.043 0.000 1.262 49 I HN -0.608 7.557 8.210 0.035 0.066 0.461 50 K N 1.224 121.694 120.400 0.116 0.000 2.375 50 K HA 0.431 4.790 4.320 0.066 0.000 0.249 50 K C -1.963 174.701 176.600 0.108 0.000 0.942 50 K CA -1.921 54.420 56.287 0.090 0.000 0.806 50 K CB 3.661 36.211 32.500 0.082 0.000 1.227 50 K HN 0.010 8.359 8.250 0.165 0.000 0.430 51 L N 1.425 122.701 121.223 0.088 0.000 2.409 51 L HA 0.568 5.119 4.340 0.153 -0.119 0.255 51 L C -1.714 175.211 176.870 0.092 0.000 1.027 51 L CA -0.857 54.050 54.840 0.110 0.000 0.834 51 L CB 4.451 46.556 42.059 0.077 0.000 1.426 51 L HN 0.123 8.393 8.230 0.067 0.000 0.411 52 N N -0.335 118.433 118.700 0.114 0.000 2.598 52 N HA 0.269 5.047 4.740 0.065 0.000 0.263 52 N C -2.851 172.723 175.510 0.107 0.000 1.254 52 N CA -0.300 52.802 53.050 0.086 0.000 0.863 52 N CB 4.365 42.894 38.487 0.071 0.000 1.586 52 N HN 0.071 8.550 8.380 0.165 0.000 0.491 53 c N -0.638 118.010 118.600 0.080 0.000 2.994 53 c HA 0.776 5.524 4.570 0.126 -0.102 0.304 53 c C -0.584 173.542 174.090 0.060 0.000 1.273 53 c CA -0.842 55.541 56.329 0.089 0.000 1.537 53 c CB 2.368 44.920 42.510 0.071 0.000 2.001 53 c HN 0.370 8.635 8.230 0.060 0.000 0.471 54 c N -0.150 118.484 118.600 0.057 0.000 3.080 54 c HA 0.660 5.250 4.570 0.034 0.000 0.307 54 c C -0.114 173.996 174.090 0.032 0.000 1.311 54 c CA -1.318 55.034 56.329 0.039 0.000 1.533 54 c CB 2.727 45.258 42.510 0.035 0.000 1.970 54 c HN 0.805 9.077 8.230 0.070 0.000 0.467 55 T N -3.355 111.213 114.554 0.023 0.000 2.959 55 T HA 0.275 4.636 4.350 0.019 0.000 0.254 55 T C -0.446 174.261 174.700 0.012 0.000 1.003 55 T CA 0.993 63.103 62.100 0.017 0.000 0.950 55 T CB 0.200 69.077 68.868 0.014 0.000 1.090 55 T HN 0.193 8.446 8.240 0.021 0.000 0.503 56 T N 1.828 116.390 114.554 0.013 0.000 2.874 56 T HA 0.183 4.537 4.350 0.007 0.000 0.281 56 T C -0.994 173.709 174.700 0.006 0.000 0.994 56 T CA -1.171 60.934 62.100 0.009 0.000 1.015 56 T CB 0.808 69.683 68.868 0.012 0.000 1.028 56 T HN -0.707 7.542 8.240 0.016 0.000 0.523 57 D N 0.414 120.815 120.400 0.002 0.000 2.354 57 D HA -0.082 4.544 4.640 -0.023 0.000 0.247 57 D C 0.314 176.622 176.300 0.012 0.000 1.138 57 D CA 0.580 54.574 54.000 -0.009 0.000 0.958 57 D CB 0.747 41.537 40.800 -0.018 0.000 1.144 57 D HN 0.014 8.386 8.370 0.003 0.000 0.458 58 K N -1.531 118.876 120.400 0.011 0.000 3.156 58 K HA -0.329 4.091 4.320 0.166 0.000 0.266 58 K C -0.027 176.631 176.600 0.096 0.000 0.966 58 K CA 0.872 57.227 56.287 0.114 0.000 0.719 58 K CB -1.885 30.704 32.500 0.148 0.000 1.333 58 K HN 0.210 8.430 8.250 -0.050 0.000 0.468 59 c N -3.729 114.912 118.600 0.068 0.000 2.524 59 c HA 0.090 4.686 4.570 0.044 0.000 0.284 59 c C 0.702 174.827 174.090 0.059 0.000 1.346 59 c CA -0.281 56.078 56.329 0.051 0.000 1.739 59 c CB 0.293 42.824 42.510 0.035 0.000 2.119 59 c HN 0.335 8.593 8.230 0.048 0.001 0.501 60 N N 2.753 121.500 118.700 0.077 0.000 3.052 60 N HA -0.072 4.693 4.740 0.042 0.000 0.302 60 N C -0.808 174.764 175.510 0.102 0.000 1.332 60 N CA -1.255 51.837 53.050 0.069 0.000 1.129 60 N CB -2.070 36.445 38.487 0.047 0.000 1.436 60 N HN 0.091 8.519 8.380 0.080 0.000 0.536 61 N N 0.000 118.744 118.700 0.073 0.000 1.763 61 N HA 0.000 4.701 4.740 -0.066 0.000 0.220 61 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 61 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 61 N HN 0.000 8.316 8.380 0.060 0.100 0.667