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 2kzg_1_A DATA FIRST_RESID 11 DATA SEQUENCE WNTKEEAKQA FKELLKEKRV PSNASWEQAM KMIINDPRYS ALAKLSEKKQ DATA SEQUENCE AFNAYK 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 11 W HA 0.000 4.678 4.660 0.030 0.000 0.303 11 W C 0.000 176.529 176.519 0.016 0.000 1.175 11 W CA 0.000 57.360 57.345 0.025 0.000 1.226 11 W CB 0.000 29.484 29.460 0.041 0.000 1.126 12 N N 1.294 120.137 118.700 0.237 0.000 2.207 12 N HA -0.058 4.740 4.740 0.097 0.000 0.182 12 N C -0.065 175.521 175.510 0.127 0.000 1.020 12 N CA 1.999 55.130 53.050 0.135 0.000 0.858 12 N CB 0.488 39.035 38.487 0.100 0.000 0.991 12 N HN 0.274 9.174 8.380 0.276 -0.354 0.427 13 T N -5.151 109.492 114.554 0.148 0.000 2.916 13 T HA 0.287 4.684 4.350 0.078 0.000 0.292 13 T C -0.110 174.646 174.700 0.093 0.000 1.064 13 T CA -1.934 60.225 62.100 0.098 0.000 1.011 13 T CB 2.756 71.666 68.868 0.069 0.000 1.152 13 T HN -0.672 7.684 8.240 0.194 0.000 0.510 14 K N -0.167 120.263 120.400 0.049 0.000 2.209 14 K HA -0.401 3.926 4.320 0.011 0.000 0.204 14 K C 1.665 178.280 176.600 0.025 0.000 1.048 14 K CA 3.596 59.896 56.287 0.023 0.000 0.940 14 K CB -0.414 32.088 32.500 0.004 0.000 0.729 14 K HN 0.448 8.721 8.250 0.039 0.000 0.451 15 E N -2.453 117.765 120.200 0.030 0.000 2.153 15 E HA -0.272 4.099 4.350 0.035 0.000 0.194 15 E C 2.248 178.853 176.600 0.008 0.000 0.988 15 E CA 2.976 59.393 56.400 0.028 0.000 0.811 15 E CB -0.800 28.918 29.700 0.028 0.000 0.746 15 E HN 0.611 8.960 8.360 0.035 0.031 0.466 16 E N -0.292 119.908 120.200 0.000 0.000 2.107 16 E HA -0.207 4.124 4.350 -0.033 0.000 0.191 16 E C 2.049 178.357 176.600 -0.485 0.000 0.982 16 E CA 2.461 58.823 56.400 -0.063 0.000 0.809 16 E CB -0.291 29.530 29.700 0.203 0.000 0.756 16 E HN -0.502 7.756 8.360 0.045 0.129 0.459 17 A N -0.354 122.165 122.820 -0.501 0.000 1.930 17 A HA -0.235 3.190 4.320 -1.491 0.000 0.217 17 A C 1.963 179.512 177.584 -0.059 0.000 1.175 17 A CA 3.074 54.731 52.037 -0.633 0.000 0.627 17 A CB -0.731 18.099 19.000 -0.284 0.000 0.815 17 A HN -0.522 7.426 8.150 -0.213 0.075 0.443 18 K N -1.425 119.037 120.400 0.103 0.000 2.057 18 K HA -0.400 4.186 4.320 0.443 0.000 0.207 18 K C 2.146 178.849 176.600 0.172 0.000 1.049 18 K CA 3.361 59.822 56.287 0.290 0.000 0.931 18 K CB -0.237 32.430 32.500 0.278 0.000 0.714 18 K HN -0.045 8.151 8.250 0.043 0.080 0.440 19 Q N -0.161 119.651 119.800 0.020 0.000 2.030 19 Q HA -0.350 4.025 4.340 0.057 0.000 0.204 19 Q C 1.964 177.925 176.000 -0.065 0.000 0.986 19 Q CA 2.948 58.747 55.803 -0.007 0.000 0.843 19 Q CB -0.596 28.124 28.738 -0.031 0.000 0.904 19 Q HN -0.315 7.863 8.270 -0.029 0.075 0.420 20 A N -0.913 121.779 122.820 -0.213 0.000 1.933 20 A HA -0.226 4.209 4.320 -0.088 -0.168 0.218 20 A C 1.822 179.328 177.584 -0.131 0.000 1.175 20 A CA 2.538 54.464 52.037 -0.186 0.000 0.628 20 A CB -0.776 17.993 19.000 -0.386 0.000 0.814 20 A HN -0.447 7.471 8.150 -0.386 0.000 0.444 21 F N 0.330 120.090 119.950 -0.317 0.000 2.069 21 F HA -0.539 3.696 4.527 -0.486 0.000 0.298 21 F C 1.544 177.072 175.800 -0.453 0.000 1.113 21 F CA 4.225 61.910 58.000 -0.526 0.000 1.214 21 F CB 0.099 38.514 39.000 -0.975 0.000 0.978 21 F HN 0.028 8.229 8.300 -0.027 0.082 0.474 22 K N -1.218 119.070 120.400 -0.187 0.000 2.057 22 K HA -0.445 3.700 4.320 -0.292 0.000 0.207 22 K C 2.286 178.775 176.600 -0.184 0.000 1.049 22 K CA 3.554 59.740 56.287 -0.169 0.000 0.931 22 K CB -0.223 32.315 32.500 0.064 0.000 0.714 22 K HN -0.190 8.067 8.250 0.011 0.000 0.440 23 E N -0.653 119.469 120.200 -0.129 0.000 2.077 23 E HA -0.338 3.969 4.350 -0.071 0.000 0.193 23 E C 2.551 179.068 176.600 -0.139 0.000 0.989 23 E CA 3.160 59.502 56.400 -0.096 0.000 0.800 23 E CB -0.035 29.638 29.700 -0.045 0.000 0.746 23 E HN -0.405 7.895 8.360 -0.100 0.000 0.452 24 L N -1.219 119.881 121.223 -0.206 0.000 2.156 24 L HA -0.288 3.968 4.340 -0.141 0.000 0.208 24 L C 2.177 178.870 176.870 -0.295 0.000 1.095 24 L CA 2.828 57.535 54.840 -0.222 0.000 0.770 24 L CB -0.302 41.615 42.059 -0.238 0.000 0.914 24 L HN 0.199 8.290 8.230 -0.231 0.000 0.439 25 L N -0.822 120.146 121.223 -0.425 0.000 2.083 25 L HA -0.377 3.721 4.340 -0.404 0.000 0.209 25 L C 1.859 178.598 176.870 -0.219 0.000 1.083 25 L CA 3.713 58.318 54.840 -0.392 0.000 0.752 25 L CB -0.922 40.852 42.059 -0.475 0.000 0.899 25 L HN 0.147 7.984 8.230 -0.516 0.083 0.433 26 K N -1.347 118.952 120.400 -0.167 0.000 2.062 26 K HA -0.316 3.950 4.320 -0.090 0.000 0.205 26 K C 2.948 179.493 176.600 -0.090 0.000 1.051 26 K CA 3.669 59.894 56.287 -0.103 0.000 0.941 26 K CB -0.334 32.123 32.500 -0.072 0.000 0.719 26 K HN -0.222 7.814 8.250 -0.184 0.104 0.440 27 E N -0.121 120.021 120.200 -0.096 0.000 2.153 27 E HA -0.206 4.110 4.350 -0.056 0.000 0.194 27 E C 1.526 178.078 176.600 -0.081 0.000 0.988 27 E CA 2.327 58.682 56.400 -0.075 0.000 0.811 27 E CB -0.356 29.305 29.700 -0.066 0.000 0.746 27 E HN -0.352 7.867 8.360 -0.115 0.072 0.466 28 K N -3.813 116.520 120.400 -0.112 0.000 2.387 28 K HA 0.132 4.400 4.320 -0.087 0.000 0.198 28 K C -0.936 175.603 176.600 -0.101 0.000 1.022 28 K CA -1.988 54.233 56.287 -0.110 0.000 1.128 28 K CB -0.367 32.047 32.500 -0.144 0.000 0.853 28 K HN -0.311 7.744 8.250 -0.142 0.110 0.523 29 R N -2.654 117.790 120.500 -0.093 0.000 3.158 29 R HA -0.414 3.883 4.340 -0.073 0.000 0.244 29 R C -0.460 175.790 176.300 -0.082 0.000 0.900 29 R CA 0.589 56.643 56.100 -0.076 0.000 0.618 29 R CB -3.018 27.249 30.300 -0.055 0.000 1.061 29 R HN -0.452 7.547 8.270 -0.093 0.215 0.471 30 V N 0.936 120.783 119.914 -0.111 0.000 2.485 30 V HA -0.087 3.972 4.120 -0.102 0.000 0.287 30 V C -0.921 175.131 176.094 -0.070 0.000 1.022 30 V CA -1.186 61.047 62.300 -0.111 0.000 1.067 30 V CB 0.321 32.041 31.823 -0.171 0.000 0.967 30 V HN -0.135 7.974 8.190 -0.135 0.000 0.479 31 P HA 0.088 4.493 4.420 -0.025 0.000 0.266 31 P C -0.266 177.027 177.300 -0.012 0.000 1.195 31 P CA -0.078 63.006 63.100 -0.027 0.000 0.768 31 P CB 0.811 32.498 31.700 -0.021 0.000 0.838 32 S N 1.480 117.180 115.700 0.000 0.000 2.447 32 S HA -0.271 4.215 4.470 0.026 0.000 0.233 32 S C 0.354 174.971 174.600 0.029 0.000 1.006 32 S CA 2.297 60.508 58.200 0.019 0.000 0.957 32 S CB 0.273 63.484 63.200 0.019 0.000 0.773 32 S HN 0.290 8.598 8.310 -0.003 0.000 0.507 33 N N -0.308 118.404 118.700 0.020 0.000 2.280 33 N HA 0.048 4.808 4.740 0.034 0.000 0.192 33 N C -1.074 174.453 175.510 0.029 0.000 1.109 33 N CA -0.126 52.940 53.050 0.026 0.000 0.855 33 N CB -0.365 38.133 38.487 0.017 0.000 0.974 33 N HN -0.289 8.055 8.380 0.010 0.042 0.482 34 A N -0.079 122.756 122.820 0.024 0.000 2.388 34 A HA 0.096 4.548 4.320 0.019 -0.121 0.257 34 A C -0.060 177.559 177.584 0.058 0.000 1.095 34 A CA -0.265 51.785 52.037 0.022 0.000 0.791 34 A CB 0.756 19.750 19.000 -0.010 0.000 1.029 34 A HN -0.647 7.309 8.150 0.017 0.204 0.489 35 S N 2.510 118.251 115.700 0.068 0.000 2.603 35 S HA -0.017 4.543 4.470 0.150 0.000 0.268 35 S C 0.814 175.519 174.600 0.175 0.000 1.317 35 S CA 0.067 58.344 58.200 0.129 0.000 1.012 35 S CB 1.492 64.763 63.200 0.119 0.000 0.926 35 S HN 0.209 8.921 8.310 0.045 -0.376 0.539 36 W N 4.546 125.892 121.300 0.077 0.000 2.335 36 W HA -0.423 4.328 4.660 0.153 0.000 0.311 36 W C 1.305 177.892 176.519 0.112 0.000 1.213 36 W CA 4.650 62.065 57.345 0.117 0.000 1.274 36 W CB 0.132 29.661 29.460 0.116 0.000 1.148 36 W HN 0.620 9.036 8.180 0.394 0.000 0.498 37 E N -2.045 118.307 120.200 0.254 0.000 2.110 37 E HA -0.383 3.880 4.350 -0.145 0.000 0.193 37 E C 2.018 178.568 176.600 -0.084 0.000 0.988 37 E CA 3.625 60.055 56.400 0.050 0.000 0.804 37 E CB -0.781 29.034 29.700 0.192 0.000 0.745 37 E HN 0.298 8.911 8.360 0.421 0.000 0.458 38 Q N -0.819 118.963 119.800 -0.031 0.000 2.124 38 Q HA -0.256 4.046 4.340 -0.063 0.000 0.202 38 Q C 2.228 178.149 176.000 -0.131 0.000 0.977 38 Q CA 2.833 58.598 55.803 -0.063 0.000 0.850 38 Q CB -0.370 28.354 28.738 -0.024 0.000 0.901 38 Q HN 0.111 8.323 8.270 0.039 0.082 0.429 39 A N 0.305 123.025 122.820 -0.168 0.000 1.902 39 A HA -0.244 3.936 4.320 -0.232 0.000 0.217 39 A C 2.016 179.395 177.584 -0.341 0.000 1.181 39 A CA 3.066 54.947 52.037 -0.260 0.000 0.623 39 A CB -0.513 18.331 19.000 -0.260 0.000 0.818 39 A HN 0.289 8.291 8.150 -0.117 0.078 0.443 40 M N -2.245 117.120 119.600 -0.392 0.000 2.159 40 M HA -0.372 3.938 4.480 -0.284 0.000 0.263 40 M C 2.422 178.579 176.300 -0.239 0.000 1.063 40 M CA 2.419 57.514 55.300 -0.342 0.000 1.110 40 M CB -1.051 31.265 32.600 -0.474 0.000 1.374 40 M HN -0.115 7.825 8.290 -0.454 0.078 0.411 41 K N -0.898 119.377 120.400 -0.209 0.000 2.057 41 K HA -0.323 3.881 4.320 -0.194 0.000 0.207 41 K C 2.676 179.168 176.600 -0.180 0.000 1.049 41 K CA 3.456 59.637 56.287 -0.177 0.000 0.931 41 K CB -0.256 32.170 32.500 -0.124 0.000 0.714 41 K HN -0.183 7.863 8.250 -0.205 0.081 0.440 42 M N -1.000 118.494 119.600 -0.176 0.000 2.213 42 M HA -0.360 4.040 4.480 -0.135 0.000 0.263 42 M C 2.547 178.744 176.300 -0.172 0.000 1.062 42 M CA 3.692 58.894 55.300 -0.163 0.000 1.105 42 M CB 0.084 32.584 32.600 -0.166 0.000 1.385 42 M HN -0.390 7.716 8.290 -0.183 0.074 0.417 43 I N -0.145 120.303 120.570 -0.204 0.000 2.252 43 I HA -0.515 3.574 4.170 -0.136 0.000 0.245 43 I C 2.578 178.634 176.117 -0.102 0.000 1.102 43 I CA 3.833 65.046 61.300 -0.145 0.000 1.385 43 I CB -0.223 37.696 38.000 -0.136 0.000 1.064 43 I HN -0.126 7.849 8.210 -0.240 0.091 0.414 44 I N -0.664 119.739 120.570 -0.279 0.000 2.264 44 I HA -0.476 3.054 4.170 -1.067 0.000 0.248 44 I C 1.219 177.169 176.117 -0.277 0.000 1.111 44 I CA 3.551 64.501 61.300 -0.584 0.000 1.382 44 I CB -0.342 37.270 38.000 -0.645 0.000 1.060 44 I HN 0.066 8.042 8.210 -0.269 0.073 0.418 45 N N -3.414 115.181 118.700 -0.176 0.000 2.289 45 N HA -0.140 4.541 4.740 -0.098 0.000 0.184 45 N C 0.107 175.584 175.510 -0.055 0.000 1.016 45 N CA 1.345 54.333 53.050 -0.104 0.000 0.872 45 N CB -0.079 38.352 38.487 -0.093 0.000 0.973 45 N HN -0.615 7.563 8.380 -0.185 0.091 0.433 46 D N 0.427 120.804 120.400 -0.039 0.000 2.351 46 D HA 0.273 4.907 4.640 -0.010 0.000 0.251 46 D C -0.029 176.307 176.300 0.061 0.000 1.137 46 D CA -2.175 51.827 54.000 0.003 0.000 0.879 46 D CB 1.753 42.551 40.800 -0.005 0.000 1.181 46 D HN -0.486 7.677 8.370 -0.065 0.168 0.448 47 P HA -0.088 4.378 4.420 0.076 0.000 0.225 47 P C 0.476 177.829 177.300 0.088 0.000 1.148 47 P CA 1.420 64.559 63.100 0.065 0.000 0.779 47 P CB 0.345 32.066 31.700 0.036 0.000 0.780 48 R N -3.405 117.148 120.500 0.088 0.000 2.310 48 R HA -0.003 4.382 4.340 0.075 0.000 0.202 48 R C 2.081 178.464 176.300 0.139 0.000 0.933 48 R CA 0.314 56.470 56.100 0.094 0.000 1.054 48 R CB -0.806 29.540 30.300 0.077 0.000 0.985 48 R HN 0.059 8.667 8.270 0.070 -0.295 0.489 49 Y N 2.902 123.227 120.300 0.041 0.000 2.193 49 Y HA -0.473 4.117 4.550 0.068 0.000 0.285 49 Y C 0.486 176.443 175.900 0.096 0.000 1.166 49 Y CA 2.863 60.999 58.100 0.060 0.000 1.181 49 Y CB -0.113 38.366 38.460 0.031 0.000 0.976 49 Y HN 0.239 8.465 8.280 0.245 0.201 0.520 50 S N -0.778 114.869 115.700 -0.088 0.000 2.419 50 S HA -0.468 3.815 4.470 -0.311 0.000 0.235 50 S C 1.839 176.361 174.600 -0.129 0.000 1.019 50 S CA 3.211 61.304 58.200 -0.178 0.000 0.982 50 S CB -0.792 62.381 63.200 -0.044 0.000 0.789 50 S HN -0.212 8.133 8.310 0.087 0.018 0.490 51 A N 1.485 124.299 122.820 -0.010 0.000 1.972 51 A HA -0.205 4.087 4.320 -0.046 0.000 0.219 51 A C 2.058 179.820 177.584 0.297 0.000 1.169 51 A CA 2.735 54.831 52.037 0.098 0.000 0.635 51 A CB -0.604 18.547 19.000 0.252 0.000 0.810 51 A HN -0.077 7.935 8.150 0.026 0.153 0.446 52 L N -3.036 118.323 121.223 0.227 0.000 2.253 52 L HA -0.140 4.612 4.340 0.686 0.000 0.205 52 L C 2.495 179.394 176.870 0.049 0.000 1.078 52 L CA 1.824 56.854 54.840 0.317 0.000 0.805 52 L CB -0.007 42.249 42.059 0.328 0.000 0.963 52 L HN -0.057 8.076 8.230 0.054 0.129 0.459 53 A N 0.018 122.657 122.820 -0.303 0.000 1.978 53 A HA -0.345 3.845 4.320 -0.216 0.000 0.220 53 A C 0.592 178.110 177.584 -0.110 0.000 1.170 53 A CA 2.810 54.656 52.037 -0.318 0.000 0.636 53 A CB -0.633 18.017 19.000 -0.582 0.000 0.810 53 A HN 0.030 7.803 8.150 -0.520 0.066 0.448 54 K N -3.368 116.980 120.400 -0.088 0.000 2.113 54 K HA -0.270 4.009 4.320 -0.068 0.000 0.208 54 K C 0.515 177.104 176.600 -0.019 0.000 1.047 54 K CA 1.719 57.966 56.287 -0.067 0.000 0.928 54 K CB 0.251 32.676 32.500 -0.125 0.000 0.716 54 K HN -0.540 7.631 8.250 -0.108 0.014 0.446 55 L N -0.367 120.889 121.223 0.055 0.000 2.315 55 L HA 0.120 4.500 4.340 0.066 0.000 0.283 55 L C 0.125 177.016 176.870 0.034 0.000 1.089 55 L CA -0.776 54.119 54.840 0.092 0.000 0.833 55 L CB 0.695 42.903 42.059 0.248 0.000 1.170 55 L HN -0.516 7.636 8.230 0.099 0.137 0.442 56 S N 7.694 123.405 115.700 0.018 0.000 2.442 56 S HA -0.232 4.244 4.470 0.010 0.000 0.236 56 S C 0.542 175.139 174.600 -0.005 0.000 1.007 56 S CA 2.210 60.415 58.200 0.007 0.000 0.965 56 S CB 0.214 63.417 63.200 0.006 0.000 0.773 56 S HN 0.609 8.931 8.310 0.020 0.000 0.504 57 E N 0.036 120.226 120.200 -0.017 0.000 2.511 57 E HA 0.124 4.444 4.350 -0.050 0.000 0.214 57 E C -0.126 176.385 176.600 -0.149 0.000 1.062 57 E CA -1.050 55.316 56.400 -0.057 0.000 1.213 57 E CB -0.686 28.988 29.700 -0.043 0.000 1.214 57 E HN 0.031 8.356 8.360 0.004 0.037 0.441 58 K N 1.039 121.349 120.400 -0.150 0.000 1.987 58 K HA -0.438 3.650 4.320 -0.387 0.000 0.216 58 K C 1.858 177.997 176.600 -0.768 0.000 1.051 58 K CA 4.196 60.277 56.287 -0.344 0.000 0.942 58 K CB -0.034 32.410 32.500 -0.093 0.000 0.722 58 K HN -0.406 7.721 8.250 -0.063 0.085 0.444 59 K N -2.839 117.387 120.400 -0.292 0.000 2.148 59 K HA -0.240 4.127 4.320 0.078 0.000 0.204 59 K C 2.229 178.748 176.600 -0.135 0.000 1.050 59 K CA 3.039 59.293 56.287 -0.055 0.000 0.942 59 K CB -0.412 32.234 32.500 0.243 0.000 0.724 59 K HN 0.305 8.494 8.250 -0.101 0.000 0.446 60 Q N -2.124 117.580 119.800 -0.160 0.000 2.291 60 Q HA -0.236 4.049 4.340 -0.090 0.000 0.205 60 Q C 1.544 177.459 176.000 -0.143 0.000 0.970 60 Q CA 2.295 58.027 55.803 -0.119 0.000 0.876 60 Q CB -0.729 27.960 28.738 -0.082 0.000 0.935 60 Q HN 0.084 8.175 8.270 -0.150 0.090 0.455 61 A N -1.862 120.791 122.820 -0.279 0.000 2.208 61 A HA -0.022 4.248 4.320 -0.083 0.000 0.209 61 A C -0.028 177.580 177.584 0.039 0.000 1.161 61 A CA 1.171 53.094 52.037 -0.189 0.000 0.782 61 A CB -0.212 18.633 19.000 -0.258 0.000 0.816 61 A HN -0.366 7.351 8.150 -0.450 0.163 0.477 62 F N -3.850 116.121 119.950 0.036 0.000 2.730 62 F HA 0.234 4.839 4.527 0.129 0.000 0.295 62 F C -0.247 175.532 175.800 -0.035 0.000 1.143 62 F CA -3.333 54.709 58.000 0.070 0.000 1.367 62 F CB -1.730 37.358 39.000 0.147 0.000 0.970 62 F HN -0.443 7.562 8.300 -0.162 0.197 0.514 63 N N 1.147 119.870 118.700 0.038 0.000 2.364 63 N HA -0.242 4.406 4.740 -0.153 0.000 0.183 63 N C 0.873 176.298 175.510 -0.142 0.000 1.022 63 N CA 2.830 55.824 53.050 -0.093 0.000 0.883 63 N CB -0.414 38.019 38.487 -0.091 0.000 0.965 63 N HN -0.223 8.089 8.380 0.037 0.090 0.438 64 A N -2.967 119.736 122.820 -0.194 0.000 2.167 64 A HA -0.073 4.092 4.320 -0.258 0.000 0.214 64 A C 0.255 177.553 177.584 -0.476 0.000 1.151 64 A CA 1.609 53.420 52.037 -0.376 0.000 0.735 64 A CB -0.168 18.517 19.000 -0.524 0.000 0.802 64 A HN 0.009 8.050 8.150 -0.125 0.034 0.467 65 Y N -3.767 116.486 120.300 -0.078 0.000 2.581 65 Y HA 0.141 4.714 4.550 0.040 0.000 0.271 65 Y C 0.047 175.883 175.900 -0.107 0.000 1.100 65 Y CA 0.551 58.645 58.100 -0.010 0.000 1.281 65 Y CB 1.359 39.797 38.460 -0.038 0.000 1.237 65 Y HN -0.499 7.549 8.280 -0.060 0.195 0.514 66 K N 0.000 120.208 120.400 -0.321 0.000 0.000 66 K HA 0.000 3.848 4.320 -0.786 0.000 0.000 66 K CA 0.000 55.846 56.287 -0.735 0.000 0.000 66 K CB 0.000 31.728 32.500 -1.287 0.000 0.000 66 K HN 0.000 8.120 8.250 -0.216 0.000 0.000