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 1ntx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcYNHQSTT RATTKScXXE ENScYKKYWR DHRGTIIERG cGcPKVKPGV DATA SEQUENCE GIHccQSDKc NY 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 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 1 R C 0.000 176.270 176.300 -0.049 0.000 0.893 1 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 1 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 2 I N 3.854 124.381 120.570 -0.073 0.000 2.404 2 I HA 0.549 4.787 4.170 -0.113 -0.136 0.293 2 I C -1.563 174.454 176.117 -0.167 0.000 0.992 2 I CA -2.678 58.550 61.300 -0.121 0.000 1.149 2 I CB 1.360 39.280 38.000 -0.134 0.000 1.315 2 I HN 0.848 9.483 8.210 -0.064 -0.464 0.446 3 c N 5.451 123.926 118.600 -0.210 0.000 3.086 3 c HA 0.376 4.797 4.570 -0.249 0.000 0.311 3 c C -1.150 172.764 174.090 -0.293 0.000 1.260 3 c CA -0.565 55.631 56.329 -0.222 0.000 1.426 3 c CB 4.778 47.222 42.510 -0.109 0.000 1.826 3 c HN 1.115 9.231 8.230 -0.191 0.000 0.474 4 Y N 1.418 121.640 120.300 -0.130 0.000 2.346 4 Y HA 0.053 4.710 4.550 -0.069 -0.149 0.330 4 Y C -0.039 175.791 175.900 -0.116 0.000 1.178 4 Y CA 0.749 58.780 58.100 -0.114 0.000 1.331 4 Y CB 1.035 39.393 38.460 -0.169 0.000 1.253 4 Y HN 0.571 9.178 8.280 -0.052 -0.359 0.529 5 N N -0.685 118.091 118.700 0.127 0.000 2.646 5 N HA 0.131 4.850 4.740 -0.035 0.000 0.296 5 N C -1.705 173.879 175.510 0.124 0.000 1.886 5 N CA -0.719 52.358 53.050 0.046 0.000 0.855 5 N CB 0.590 39.092 38.487 0.025 0.000 1.336 5 N HN 0.548 8.966 8.380 0.254 0.115 0.496 6 H N -3.393 115.729 119.070 0.086 0.000 2.492 6 H HA 0.452 5.046 4.556 0.064 0.000 0.345 6 H C -0.631 174.737 175.328 0.066 0.000 1.136 6 H CA -2.031 54.062 56.048 0.074 0.000 1.202 6 H CB 1.774 31.586 29.762 0.083 0.000 1.524 6 H HN -0.485 7.687 8.280 -0.180 0.000 0.506 7 Q N 2.103 121.939 119.800 0.060 0.000 2.226 7 Q HA 0.106 4.480 4.340 -0.046 -0.061 0.171 7 Q C 0.513 176.535 176.000 0.035 0.000 1.077 7 Q CA -1.040 54.769 55.803 0.009 0.000 1.135 7 Q CB 0.748 29.512 28.738 0.042 0.000 1.413 7 Q HN -0.084 8.268 8.270 0.137 0.000 0.589 8 S N 0.650 116.340 115.700 -0.017 0.000 2.560 8 S HA -0.215 4.260 4.470 0.008 0.000 0.276 8 S C 0.810 175.432 174.600 0.038 0.000 1.350 8 S CA 1.691 59.885 58.200 -0.010 0.000 1.024 8 S CB 0.108 63.256 63.200 -0.088 0.000 0.864 8 S HN 0.203 8.470 8.310 -0.071 0.000 0.536 9 T N 1.776 116.352 114.554 0.037 0.000 3.669 9 T HA -0.319 4.043 4.350 0.019 0.000 0.371 9 T C -1.579 173.144 174.700 0.040 0.000 0.763 9 T CA 1.487 63.601 62.100 0.024 0.000 1.877 9 T CB -0.485 68.383 68.868 -0.001 0.000 1.799 9 T HN 0.503 8.758 8.240 0.025 0.000 0.720 10 T N -2.177 112.423 114.554 0.076 0.000 2.903 10 T HA 0.200 4.578 4.350 0.045 0.000 0.299 10 T C -1.557 173.170 174.700 0.045 0.000 1.093 10 T CA -2.061 60.083 62.100 0.073 0.000 1.002 10 T CB 1.981 70.912 68.868 0.105 0.000 1.127 10 T HN -0.604 7.687 8.240 0.123 0.023 0.488 11 R N 1.395 121.904 120.500 0.015 0.000 2.566 11 R HA -0.228 4.083 4.340 -0.048 0.000 0.273 11 R C -0.358 175.883 176.300 -0.098 0.000 0.981 11 R CA 0.061 56.143 56.100 -0.030 0.000 1.091 11 R CB 0.728 31.025 30.300 -0.004 0.000 0.924 11 R HN 0.145 8.432 8.270 0.028 0.000 0.411 12 A N 5.412 128.095 122.820 -0.227 0.000 2.496 12 A HA -0.155 3.468 4.320 -1.162 0.000 0.278 12 A C -0.804 176.739 177.584 -0.068 0.000 1.137 12 A CA 0.629 52.415 52.037 -0.418 0.000 0.805 12 A CB 0.154 19.009 19.000 -0.242 0.000 1.077 12 A HN 0.318 8.372 8.150 -0.160 0.000 0.513 13 T N 0.531 115.141 114.554 0.093 0.000 2.888 13 T HA 0.269 4.654 4.350 0.058 0.000 0.284 13 T C -1.219 173.578 174.700 0.162 0.000 1.017 13 T CA -1.922 60.253 62.100 0.126 0.000 1.022 13 T CB 2.450 71.393 68.868 0.125 0.000 1.013 13 T HN -0.427 7.929 8.240 0.193 0.000 0.465 14 T N -0.450 114.100 114.554 -0.007 0.000 2.887 14 T HA 0.532 4.951 4.350 -0.136 -0.150 0.288 14 T C -1.117 173.532 174.700 -0.084 0.000 1.021 14 T CA -2.007 60.011 62.100 -0.138 0.000 1.000 14 T CB 2.744 71.416 68.868 -0.326 0.000 1.034 14 T HN 0.041 8.271 8.240 -0.016 0.000 0.467 15 K N 0.781 121.127 120.400 -0.090 0.000 2.313 15 K HA 0.420 4.709 4.320 -0.051 0.000 0.235 15 K C -1.605 174.945 176.600 -0.082 0.000 1.035 15 K CA -2.161 54.089 56.287 -0.063 0.000 0.868 15 K CB 3.273 35.754 32.500 -0.032 0.000 1.232 15 K HN 0.828 9.002 8.250 -0.127 0.000 0.459 16 S N -0.503 115.163 115.700 -0.057 0.000 2.608 16 S HA 0.710 5.283 4.470 -0.066 -0.143 0.291 16 S C -0.647 173.934 174.600 -0.032 0.000 1.146 16 S CA -1.026 57.143 58.200 -0.051 0.000 1.043 16 S CB 0.830 64.005 63.200 -0.042 0.000 1.037 16 S HN 0.047 8.333 8.310 -0.041 0.000 0.520 21 E N 2.583 122.791 120.200 0.013 0.000 2.492 21 E HA -0.167 4.194 4.350 0.017 0.000 0.266 21 E C -0.564 176.046 176.600 0.017 0.000 1.047 21 E CA 0.422 56.834 56.400 0.019 0.000 0.968 21 E CB 0.653 30.373 29.700 0.034 0.000 0.960 21 E HN 0.111 8.480 8.360 0.016 0.000 0.452 22 N N -0.093 118.618 118.700 0.019 0.000 2.416 22 N HA -0.073 4.675 4.740 0.014 0.000 0.177 22 N C -0.062 175.464 175.510 0.027 0.000 1.036 22 N CA 1.371 54.433 53.050 0.019 0.000 0.901 22 N CB 1.107 39.604 38.487 0.017 0.000 0.976 22 N HN 0.333 8.725 8.380 0.020 0.000 0.444 23 S N -0.749 114.973 115.700 0.038 0.000 2.681 23 S HA 0.416 5.030 4.470 0.051 -0.112 0.299 23 S C -1.216 173.426 174.600 0.068 0.000 1.113 23 S CA 0.239 58.471 58.200 0.054 0.000 1.013 23 S CB 2.276 65.510 63.200 0.056 0.000 1.076 23 S HN -0.789 7.666 8.310 0.038 -0.123 0.534 24 c N -1.558 117.092 118.600 0.083 0.000 3.241 24 c HA 0.674 5.533 4.570 0.105 -0.226 0.312 24 c C -2.060 172.095 174.090 0.108 0.000 1.350 24 c CA -0.391 55.981 56.329 0.071 0.000 1.415 24 c CB 4.011 46.523 42.510 0.002 0.000 1.770 24 c HN 0.627 8.910 8.230 0.088 0.000 0.466 25 Y N -2.748 117.595 120.300 0.072 0.000 2.615 25 Y HA 0.740 5.470 4.550 0.112 -0.112 0.341 25 Y C -2.826 173.150 175.900 0.126 0.000 1.089 25 Y CA -2.387 55.768 58.100 0.091 0.000 1.049 25 Y CB 3.209 41.698 38.460 0.048 0.000 1.296 25 Y HN 1.187 9.140 8.280 -0.369 0.106 0.470 26 K N 2.240 122.760 120.400 0.200 0.000 2.394 26 K HA 0.510 5.020 4.320 0.075 -0.145 0.260 26 K C -1.085 175.839 176.600 0.541 0.000 0.967 26 K CA -1.869 54.581 56.287 0.271 0.000 0.855 26 K CB 2.986 35.658 32.500 0.287 0.000 1.101 26 K HN 0.835 9.320 8.250 0.392 0.000 0.433 27 K N 6.934 127.675 120.400 0.567 0.000 2.144 27 K HA 0.408 4.959 4.320 0.132 -0.152 0.270 27 K C -1.040 175.842 176.600 0.470 0.000 1.005 27 K CA -0.422 56.098 56.287 0.389 0.000 0.932 27 K CB 1.978 34.734 32.500 0.428 0.000 1.021 27 K HN 0.839 9.286 8.250 0.520 0.115 0.462 28 Y N -2.308 118.253 120.300 0.435 0.000 2.519 28 Y HA 0.844 5.721 4.550 0.223 -0.193 0.336 28 Y C -2.687 173.518 175.900 0.510 0.000 1.089 28 Y CA -2.356 55.952 58.100 0.346 0.000 1.025 28 Y CB 2.496 41.051 38.460 0.158 0.000 1.318 28 Y HN 0.628 8.571 8.280 -0.363 0.120 0.452 29 W N -1.863 119.534 121.300 0.162 0.000 2.988 29 W HA 0.495 5.232 4.660 0.130 0.000 0.355 29 W C -2.703 173.884 176.519 0.113 0.000 1.233 29 W CA -0.966 56.444 57.345 0.107 0.000 1.176 29 W CB 3.259 32.738 29.460 0.033 0.000 1.477 29 W HN 0.867 9.063 8.180 0.027 0.000 0.582 30 R N 1.507 122.132 120.500 0.207 0.000 2.680 30 R HA 0.176 4.484 4.340 -0.054 0.000 0.269 30 R C -2.205 174.184 176.300 0.148 0.000 1.026 30 R CA -0.728 55.416 56.100 0.073 0.000 0.889 30 R CB 2.830 33.171 30.300 0.068 0.000 1.241 30 R HN 0.098 8.582 8.270 0.357 0.000 0.463 31 D N 3.100 123.570 120.400 0.117 0.000 2.757 31 D HA 0.149 4.873 4.640 0.141 0.000 0.142 31 D C -0.464 175.934 176.300 0.163 0.000 1.491 31 D CA 0.586 54.673 54.000 0.145 0.000 1.531 31 D CB 1.462 42.358 40.800 0.159 0.000 1.709 31 D HN 0.314 8.729 8.370 0.074 0.000 0.246 32 H N 1.529 120.614 119.070 0.025 0.000 2.689 32 H HA 0.128 4.695 4.556 0.018 0.000 0.240 32 H C 1.377 176.705 175.328 0.000 0.000 1.561 32 H CA -0.214 55.842 56.048 0.013 0.000 1.600 32 H CB 1.446 31.214 29.762 0.010 0.000 1.620 32 H HN 0.052 8.452 8.280 0.201 0.000 0.865 33 R N 0.534 120.917 120.500 -0.195 0.000 3.907 33 R HA -0.076 4.187 4.340 -0.128 0.000 0.241 33 R C -0.831 175.420 176.300 -0.082 0.000 1.784 33 R CA -0.039 55.950 56.100 -0.186 0.000 1.509 33 R CB -2.357 27.756 30.300 -0.313 0.000 1.275 33 R HN 0.189 8.121 8.270 -0.563 0.000 0.642 34 G N -1.398 107.384 108.800 -0.031 0.000 2.579 34 G HA2 -0.010 3.922 3.960 -0.047 0.000 0.292 34 G HA3 -0.010 3.927 3.960 -0.039 0.000 0.292 34 G C -2.773 172.094 174.900 -0.056 0.000 1.484 34 G CA 0.222 45.298 45.100 -0.040 0.000 0.813 34 G HN -0.547 7.625 8.290 0.002 0.119 0.515 35 T N 1.311 115.813 114.554 -0.086 0.000 2.837 35 T HA 0.344 4.697 4.350 -0.137 -0.086 0.285 35 T C -0.590 173.956 174.700 -0.257 0.000 0.984 35 T CA -1.341 60.676 62.100 -0.137 0.000 1.049 35 T CB 1.375 70.198 68.868 -0.075 0.000 0.947 35 T HN 0.044 8.238 8.240 -0.077 0.000 0.472 36 I N 9.783 130.035 120.570 -0.530 0.000 2.291 36 I HA 0.076 3.951 4.170 -0.492 0.000 0.290 36 I C -1.596 174.022 176.117 -0.831 0.000 1.050 36 I CA -0.426 60.383 61.300 -0.819 0.000 1.245 36 I CB 0.012 37.218 38.000 -1.324 0.000 1.405 36 I HN 0.862 8.599 8.210 -0.604 0.111 0.478 37 I N 8.135 128.483 120.570 -0.369 0.000 2.392 37 I HA 0.644 4.986 4.170 0.023 -0.158 0.295 37 I C -1.050 175.033 176.117 -0.056 0.000 0.985 37 I CA -2.762 58.474 61.300 -0.106 0.000 1.221 37 I CB 0.376 38.358 38.000 -0.030 0.000 1.366 37 I HN 0.889 8.929 8.210 -0.283 0.000 0.467 38 E N 5.217 125.505 120.200 0.147 0.000 2.408 38 E HA 0.408 4.798 4.350 0.067 0.000 0.275 38 E C -2.183 174.514 176.600 0.160 0.000 0.935 38 E CA -2.526 53.985 56.400 0.185 0.000 0.775 38 E CB 4.525 34.449 29.700 0.374 0.000 1.277 38 E HN 0.768 9.183 8.360 0.269 0.106 0.455 39 R N -0.927 119.569 120.500 -0.007 0.000 2.799 39 R HA 0.781 4.901 4.340 -0.581 -0.128 0.270 39 R C -0.975 175.033 176.300 -0.486 0.000 1.010 39 R CA -1.715 54.172 56.100 -0.355 0.000 0.916 39 R CB 4.422 34.556 30.300 -0.276 0.000 1.228 39 R HN 0.216 8.495 8.270 0.015 0.000 0.469 40 G N -1.060 107.110 108.800 -1.049 0.000 2.428 40 G HA2 0.223 4.062 3.960 -0.201 0.000 0.304 40 G HA3 0.223 4.142 3.960 -0.069 0.000 0.304 40 G C -3.071 171.633 174.900 -0.327 0.000 1.303 40 G CA 0.275 45.122 45.100 -0.422 0.000 0.825 40 G HN 0.146 7.498 8.290 -1.562 0.000 0.484 41 c N -0.533 118.082 118.600 0.025 0.000 2.351 41 c HA 0.438 5.027 4.570 0.032 0.000 0.359 41 c C 0.949 175.163 174.090 0.207 0.000 1.193 41 c CA -2.658 53.719 56.329 0.079 0.000 2.270 41 c CB 0.612 43.145 42.510 0.038 0.000 2.369 41 c HN 0.360 8.639 8.230 0.080 0.000 0.553 42 G N 2.465 111.357 108.800 0.154 0.000 2.725 42 G HA2 -0.311 3.851 3.960 0.084 0.000 0.220 42 G HA3 -0.311 3.715 3.960 0.111 0.000 0.220 42 G C -2.584 172.426 174.900 0.183 0.000 1.357 42 G CA 0.078 45.258 45.100 0.134 0.000 0.866 42 G HN 0.737 9.001 8.290 0.104 0.088 0.548 43 c N 0.763 119.408 118.600 0.074 0.000 3.482 43 c HA 0.454 5.056 4.570 0.053 0.000 0.208 43 c C -1.683 172.364 174.090 -0.073 0.000 1.306 43 c CA -2.706 53.635 56.329 0.020 0.000 1.254 43 c CB -1.743 40.779 42.510 0.021 0.000 1.832 43 c HN 0.289 8.542 8.230 0.037 0.000 0.554 44 P HA 0.300 4.654 4.420 -0.109 0.000 0.276 44 P C -1.959 175.231 177.300 -0.184 0.000 1.252 44 P CA -0.441 62.560 63.100 -0.166 0.000 0.802 44 P CB 0.966 32.544 31.700 -0.204 0.000 1.035 45 K N 0.342 120.657 120.400 -0.142 0.000 2.172 45 K HA 0.156 4.392 4.320 -0.140 0.000 0.276 45 K C -0.576 175.931 176.600 -0.155 0.000 1.013 45 K CA -0.656 55.550 56.287 -0.134 0.000 0.913 45 K CB 0.600 33.043 32.500 -0.095 0.000 1.055 45 K HN 0.123 8.302 8.250 -0.119 0.000 0.461 46 V N 0.605 120.420 119.914 -0.165 0.000 3.177 46 V HA 0.446 4.456 4.120 -0.184 0.000 0.319 46 V C -0.598 175.408 176.094 -0.147 0.000 1.125 46 V CA -2.031 60.160 62.300 -0.181 0.000 1.029 46 V CB 2.368 34.055 31.823 -0.226 0.000 1.119 46 V HN 0.037 8.138 8.190 -0.148 0.000 0.452 47 K N 0.522 120.828 120.400 -0.156 0.000 2.123 47 K HA 0.408 4.666 4.320 -0.103 0.000 0.248 47 K C -1.612 174.915 176.600 -0.122 0.000 0.969 47 K CA -3.401 52.811 56.287 -0.126 0.000 0.882 47 K CB -0.853 31.572 32.500 -0.125 0.000 1.080 47 K HN 0.088 8.225 8.250 -0.190 0.000 0.441 48 P HA -0.152 4.228 4.420 -0.066 0.000 0.269 48 P C 1.170 178.428 177.300 -0.070 0.000 1.215 48 P CA 0.359 63.419 63.100 -0.067 0.000 0.780 48 P CB 0.391 32.065 31.700 -0.044 0.000 0.898 49 G N 1.386 110.160 108.800 -0.043 0.000 2.454 49 G HA2 -0.334 3.637 3.960 0.017 0.000 0.225 49 G HA3 -0.334 3.614 3.960 -0.021 0.000 0.225 49 G C -0.759 174.128 174.900 -0.022 0.000 1.138 49 G CA 0.447 45.538 45.100 -0.016 0.000 0.667 49 G HN 0.399 8.670 8.290 -0.031 0.000 0.512 50 V N 5.193 125.039 119.914 -0.114 0.000 2.397 50 V HA -0.173 3.917 4.120 -0.049 0.000 0.262 50 V C 0.285 176.257 176.094 -0.203 0.000 1.047 50 V CA 0.682 62.879 62.300 -0.171 0.000 1.003 50 V CB -0.506 31.091 31.823 -0.375 0.000 1.037 50 V HN -0.732 7.269 8.190 -0.139 0.106 0.480 51 G N 7.703 116.329 108.800 -0.289 0.000 2.599 51 G HA2 0.286 4.050 3.960 -0.326 0.000 0.264 51 G HA3 0.286 3.683 3.960 -0.938 0.000 0.264 51 G C -2.535 171.772 174.900 -0.989 0.000 1.200 51 G CA -1.141 43.560 45.100 -0.664 0.000 0.896 51 G HN 0.372 8.573 8.290 -0.149 0.000 0.536 52 I N -0.715 119.411 120.570 -0.739 0.000 3.004 52 I HA 0.685 4.908 4.170 -0.210 -0.179 0.305 52 I C -2.342 173.927 176.117 0.253 0.000 1.312 52 I CA -1.022 60.147 61.300 -0.218 0.000 0.992 52 I CB 3.836 41.760 38.000 -0.125 0.000 1.282 52 I HN -0.401 7.539 8.210 -0.451 0.000 0.449 53 H N 5.080 124.349 119.070 0.330 0.000 2.954 53 H HA 0.475 5.152 4.556 0.201 0.000 0.361 53 H C -2.622 172.853 175.328 0.245 0.000 1.122 53 H CA 0.253 56.463 56.048 0.271 0.000 1.217 53 H CB 4.121 34.054 29.762 0.286 0.000 1.776 53 H HN 0.763 9.297 8.280 0.424 0.000 0.533 54 c N 2.560 120.972 118.600 -0.315 0.000 2.562 54 c HA 1.055 5.845 4.570 0.167 -0.120 0.332 54 c C -1.919 172.156 174.090 -0.024 0.000 1.201 54 c CA -4.024 52.294 56.329 -0.019 0.000 1.803 54 c CB 2.309 44.841 42.510 0.036 0.000 2.328 54 c HN 0.282 8.058 8.230 -0.757 0.000 0.500 55 c N -1.103 117.566 118.600 0.115 0.000 3.170 55 c HA 0.291 4.948 4.570 0.146 0.000 0.319 55 c C -1.492 172.658 174.090 0.100 0.000 1.260 55 c CA -0.975 55.444 56.329 0.150 0.000 1.374 55 c CB 2.808 45.452 42.510 0.223 0.000 1.739 55 c HN 1.032 9.335 8.230 0.123 0.000 0.479 56 Q N 1.780 121.632 119.800 0.086 0.000 2.263 56 Q HA 0.341 4.713 4.340 0.053 0.000 0.337 56 Q C -1.027 175.003 176.000 0.051 0.000 0.906 56 Q CA -0.893 54.946 55.803 0.060 0.000 1.124 56 Q CB -0.818 27.951 28.738 0.051 0.000 1.255 56 Q HN 0.502 8.832 8.270 0.100 0.000 0.435 57 S N -1.570 114.162 115.700 0.054 0.000 2.537 57 S HA 0.197 4.686 4.470 0.031 0.000 0.271 57 S C -1.630 172.991 174.600 0.035 0.000 1.148 57 S CA -1.065 57.160 58.200 0.042 0.000 0.868 57 S CB 2.662 65.892 63.200 0.049 0.000 1.115 57 S HN -0.635 7.651 8.310 0.065 0.063 0.461 58 D N 3.423 123.831 120.400 0.013 0.000 2.488 58 D HA -0.165 4.563 4.640 -0.030 -0.106 0.238 58 D C 0.297 176.589 176.300 -0.012 0.000 1.138 58 D CA 1.910 55.900 54.000 -0.018 0.000 0.873 58 D CB -0.045 40.735 40.800 -0.033 0.000 1.183 58 D HN 0.173 8.549 8.370 0.011 0.000 0.458 59 K N -2.717 117.643 120.400 -0.066 0.000 3.130 59 K HA -0.496 3.709 4.320 -0.191 0.000 0.282 59 K C -0.044 176.674 176.600 0.197 0.000 1.145 59 K CA 1.470 57.726 56.287 -0.051 0.000 0.831 59 K CB -2.692 29.720 32.500 -0.147 0.000 1.226 59 K HN 0.514 8.597 8.250 -0.113 0.099 0.478 60 c N -4.249 114.438 118.600 0.147 0.000 2.440 60 c HA -0.137 4.541 4.570 0.181 0.000 0.278 60 c C 1.385 175.605 174.090 0.216 0.000 1.295 60 c CA 0.728 57.160 56.329 0.172 0.000 1.738 60 c CB -0.083 42.503 42.510 0.127 0.000 1.987 60 c HN -0.207 8.018 8.230 0.086 0.056 0.492 61 N N 1.012 119.834 118.700 0.202 0.000 3.243 61 N HA -0.193 4.639 4.740 0.154 0.000 0.310 61 N C -1.372 174.258 175.510 0.201 0.000 1.313 61 N CA -0.687 52.458 53.050 0.158 0.000 1.204 61 N CB -2.411 36.100 38.487 0.039 0.000 1.483 61 N HN -0.004 8.472 8.380 0.160 0.000 0.553 62 Y N 0.000 120.327 120.300 0.045 0.000 0.000 62 Y HA 0.000 4.324 4.550 -0.377 0.000 0.000 62 Y CA 0.000 57.966 58.100 -0.223 0.000 0.000 62 Y CB 0.000 38.255 38.460 -0.342 0.000 0.000 62 Y HN 0.000 8.377 8.280 0.296 0.081 0.000