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 1e52_1_A DATA FIRST_RESID 8 DATA SEQUENCE LEPDNVPMDM SPKALQQKIH ELEGLMMQHA QNLEFEEAAQ IRDQLHQLRE DATA SEQUENCE LFIAAS 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 8 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 8 L C 0.000 176.868 176.870 -0.004 0.000 1.165 8 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 8 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 9 E N -0.807 119.390 120.200 -0.005 0.000 2.252 9 E HA -0.210 4.137 4.350 -0.006 0.000 0.218 9 E C -1.775 174.822 176.600 -0.006 0.000 1.253 9 E CA 0.339 56.736 56.400 -0.005 0.000 0.705 9 E CB -0.941 28.756 29.700 -0.005 0.000 1.172 9 E HN 0.189 8.547 8.360 -0.005 0.000 0.369 10 P HA -0.040 4.377 4.420 -0.006 0.000 0.215 10 P C 0.703 177.998 177.300 -0.008 0.000 1.157 10 P CA 1.155 64.251 63.100 -0.007 0.000 0.856 10 P CB 0.461 32.157 31.700 -0.007 0.000 0.786 11 D N -3.780 116.614 120.400 -0.010 0.000 2.311 11 D HA -0.218 4.414 4.640 -0.013 0.000 0.212 11 D C 0.548 176.841 176.300 -0.012 0.000 0.972 11 D CA 2.613 56.606 54.000 -0.012 0.000 0.887 11 D CB -0.555 40.237 40.800 -0.013 0.000 0.915 11 D HN 0.276 8.641 8.370 -0.009 0.000 0.497 12 N N -4.326 114.369 118.700 -0.009 0.000 2.214 12 N HA 0.003 4.737 4.740 -0.009 0.000 0.214 12 N C 0.276 175.782 175.510 -0.007 0.000 1.132 12 N CA -0.222 52.823 53.050 -0.008 0.000 0.856 12 N CB 0.411 38.893 38.487 -0.007 0.000 1.020 12 N HN -0.433 7.785 8.380 -0.008 0.157 0.509 13 V N 1.933 121.843 119.914 -0.007 0.000 2.426 13 V HA -0.031 4.087 4.120 -0.005 0.000 0.242 13 V C -0.316 175.775 176.094 -0.005 0.000 1.036 13 V CA 2.579 64.876 62.300 -0.005 0.000 1.044 13 V CB -1.569 30.251 31.823 -0.005 0.000 0.688 13 V HN 0.155 8.151 8.190 -0.008 0.189 0.462 14 P HA -0.023 4.394 4.420 -0.005 0.000 0.204 14 P C -0.653 176.643 177.300 -0.007 0.000 1.214 14 P CA 0.969 64.065 63.100 -0.006 0.000 0.902 14 P CB 0.311 32.007 31.700 -0.007 0.000 0.733 15 M N -3.679 115.916 119.600 -0.009 0.000 3.612 15 M HA 0.021 4.496 4.480 -0.008 0.000 0.329 15 M C -2.395 173.896 176.300 -0.015 0.000 1.364 15 M CA -0.136 55.159 55.300 -0.010 0.000 0.902 15 M CB 1.527 34.123 32.600 -0.007 0.000 1.951 15 M HN -0.598 7.685 8.290 -0.011 0.000 0.524 16 D N -1.102 119.288 120.400 -0.017 0.000 3.120 16 D HA 0.258 4.877 4.640 -0.034 0.000 0.331 16 D C 0.434 176.717 176.300 -0.029 0.000 1.595 16 D CA 0.450 54.433 54.000 -0.028 0.000 0.771 16 D CB 0.231 41.015 40.800 -0.028 0.000 1.274 16 D HN 0.071 8.434 8.370 -0.012 0.000 0.503 17 M N -3.262 116.327 119.600 -0.017 0.000 2.149 17 M HA -0.104 4.382 4.480 0.009 0.000 0.261 17 M C -0.411 175.878 176.300 -0.019 0.000 1.064 17 M CA 1.686 56.985 55.300 -0.002 0.000 1.102 17 M CB 0.304 32.910 32.600 0.009 0.000 1.369 17 M HN -0.255 8.027 8.290 -0.014 0.000 0.408 18 S N -3.527 112.138 115.700 -0.059 0.000 2.588 18 S HA 0.320 4.797 4.470 -0.256 -0.160 0.269 18 S C -1.795 172.710 174.600 -0.157 0.000 1.157 18 S CA -1.736 56.372 58.200 -0.154 0.000 0.824 18 S CB 1.863 65.018 63.200 -0.076 0.000 1.126 18 S HN -0.634 7.640 8.310 -0.047 0.008 0.464 19 P HA 0.029 4.374 4.420 -0.125 0.000 0.234 19 P C 0.342 177.585 177.300 -0.095 0.000 1.167 19 P CA 0.563 63.568 63.100 -0.158 0.000 0.763 19 P CB 0.661 32.242 31.700 -0.199 0.000 0.835 20 K N -3.056 117.297 120.400 -0.079 0.000 11.046 20 K HA -0.591 3.721 4.320 -0.012 0.000 0.528 20 K C 0.855 177.447 176.600 -0.014 0.000 0.384 20 K CA 2.791 59.061 56.287 -0.029 0.000 1.939 20 K CB -2.072 30.414 32.500 -0.024 0.000 0.775 20 K HN -0.271 7.841 8.250 -0.103 0.076 1.232 21 A N -1.475 121.332 122.820 -0.021 0.000 1.849 21 A HA -0.294 4.028 4.320 0.005 0.000 0.217 21 A C 1.443 179.028 177.584 0.003 0.000 1.202 21 A CA 3.229 55.262 52.037 -0.006 0.000 0.629 21 A CB -0.803 18.188 19.000 -0.015 0.000 0.834 21 A HN 0.276 8.366 8.150 -0.031 0.041 0.447 22 L N -2.213 118.998 121.223 -0.019 0.000 1.955 22 L HA -0.338 4.014 4.340 0.019 0.000 0.213 22 L C 1.238 178.139 176.870 0.052 0.000 1.072 22 L CA 3.070 57.910 54.840 0.001 0.000 0.755 22 L CB -1.138 40.887 42.059 -0.057 0.000 0.888 22 L HN -0.372 7.831 8.230 -0.045 0.000 0.432 23 Q N -2.209 117.613 119.800 0.036 0.000 2.217 23 Q HA -0.460 4.051 4.340 0.285 0.000 0.209 23 Q C 2.462 178.542 176.000 0.133 0.000 0.988 23 Q CA 3.844 59.737 55.803 0.151 0.000 0.878 23 Q CB -0.618 28.188 28.738 0.113 0.000 0.909 23 Q HN 0.209 8.445 8.270 -0.056 0.000 0.424 24 Q N -0.619 119.233 119.800 0.087 0.000 2.123 24 Q HA -0.226 4.188 4.340 0.124 0.000 0.199 24 Q C 2.383 178.445 176.000 0.103 0.000 0.966 24 Q CA 2.637 58.498 55.803 0.097 0.000 0.845 24 Q CB -0.388 28.384 28.738 0.058 0.000 0.907 24 Q HN 0.554 8.632 8.270 0.053 0.224 0.439 25 K N 0.389 120.837 120.400 0.081 0.000 2.031 25 K HA -0.224 4.128 4.320 0.053 0.000 0.205 25 K C 2.449 179.103 176.600 0.090 0.000 1.049 25 K CA 2.827 59.155 56.287 0.068 0.000 0.939 25 K CB -0.387 32.144 32.500 0.051 0.000 0.717 25 K HN -0.199 7.992 8.250 0.069 0.100 0.438 26 I N 0.156 120.799 120.570 0.122 0.000 2.091 26 I HA -0.643 3.593 4.170 0.112 0.000 0.239 26 I C 1.251 177.464 176.117 0.161 0.000 1.061 26 I CA 4.976 66.359 61.300 0.138 0.000 1.317 26 I CB -0.215 37.891 38.000 0.177 0.000 1.031 26 I HN 0.228 8.513 8.210 0.126 0.000 0.401 27 H N -1.321 117.783 119.070 0.056 0.000 2.489 27 H HA -0.374 4.201 4.556 0.032 0.000 0.293 27 H C 2.337 177.682 175.328 0.029 0.000 1.066 27 H CA 2.990 59.061 56.048 0.039 0.000 1.305 27 H CB 0.303 30.090 29.762 0.042 0.000 1.386 27 H HN -0.580 7.866 8.280 0.277 0.000 0.551 28 E N -0.877 119.347 120.200 0.040 0.000 2.086 28 E HA -0.205 4.093 4.350 -0.087 0.000 0.190 28 E C 2.326 178.905 176.600 -0.035 0.000 0.975 28 E CA 2.617 58.999 56.400 -0.030 0.000 0.813 28 E CB 0.172 29.878 29.700 0.011 0.000 0.768 28 E HN -0.732 7.525 8.360 0.107 0.167 0.457 29 L N -0.290 120.934 121.223 0.001 0.000 2.072 29 L HA -0.322 4.007 4.340 -0.019 0.000 0.205 29 L C 1.956 178.823 176.870 -0.004 0.000 1.079 29 L CA 3.345 58.184 54.840 -0.002 0.000 0.752 29 L CB 0.010 42.084 42.059 0.025 0.000 0.906 29 L HN 0.324 8.572 8.230 0.030 0.000 0.436 30 E N -0.792 119.416 120.200 0.013 0.000 2.077 30 E HA -0.362 4.010 4.350 0.037 0.000 0.193 30 E C 2.393 178.979 176.600 -0.024 0.000 0.989 30 E CA 3.237 59.648 56.400 0.018 0.000 0.800 30 E CB -0.131 29.600 29.700 0.052 0.000 0.746 30 E HN -0.042 8.337 8.360 0.032 0.000 0.452 31 G N -2.349 106.397 108.800 -0.089 0.000 2.471 31 G HA2 -0.196 3.655 3.960 -0.183 0.000 0.219 31 G HA3 -0.196 3.711 3.960 -0.089 0.000 0.219 31 G C 1.282 176.144 174.900 -0.064 0.000 1.125 31 G CA 1.634 46.666 45.100 -0.112 0.000 0.775 31 G HN -0.502 7.717 8.290 -0.118 0.000 0.548 32 L N 1.692 122.880 121.223 -0.058 0.000 2.109 32 L HA -0.170 4.130 4.340 -0.066 0.000 0.207 32 L C 1.143 177.990 176.870 -0.038 0.000 1.086 32 L CA 2.170 56.972 54.840 -0.064 0.000 0.760 32 L CB 0.092 42.100 42.059 -0.084 0.000 0.910 32 L HN -0.871 7.162 8.230 -0.058 0.161 0.437 33 M N -1.082 118.513 119.600 -0.009 0.000 2.073 33 M HA -0.686 3.823 4.480 0.049 0.000 0.258 33 M C 2.107 178.450 176.300 0.072 0.000 1.070 33 M CA 4.541 59.864 55.300 0.039 0.000 1.103 33 M CB -0.105 32.520 32.600 0.041 0.000 1.321 33 M HN -0.748 7.534 8.290 -0.013 0.000 0.405 34 M N -2.773 116.856 119.600 0.047 0.000 2.089 34 M HA -0.472 4.046 4.480 0.063 0.000 0.257 34 M C 2.052 178.398 176.300 0.076 0.000 1.071 34 M CA 3.812 59.145 55.300 0.055 0.000 1.096 34 M CB -1.030 31.586 32.600 0.027 0.000 1.330 34 M HN -0.613 7.692 8.290 0.025 0.000 0.403 35 Q N -1.154 118.687 119.800 0.068 0.000 1.927 35 Q HA -0.396 3.988 4.340 0.074 0.000 0.210 35 Q C 2.208 178.316 176.000 0.180 0.000 1.001 35 Q CA 3.563 59.426 55.803 0.099 0.000 0.862 35 Q CB -0.647 28.138 28.738 0.077 0.000 0.934 35 Q HN -0.329 7.961 8.270 0.038 0.003 0.420 36 H N -0.482 118.600 119.070 0.020 0.000 2.289 36 H HA -0.356 4.190 4.556 -0.017 0.000 0.296 36 H C 2.532 177.896 175.328 0.061 0.000 1.091 36 H CA 2.469 58.525 56.048 0.013 0.000 1.274 36 H CB 0.201 29.970 29.762 0.012 0.000 1.364 36 H HN -0.675 7.762 8.280 0.262 0.000 0.490 37 A N -1.875 121.107 122.820 0.270 0.000 1.997 37 A HA -0.351 4.274 4.320 0.509 0.000 0.221 37 A C 2.750 180.456 177.584 0.204 0.000 1.172 37 A CA 2.921 55.136 52.037 0.297 0.000 0.645 37 A CB -1.151 17.968 19.000 0.199 0.000 0.813 37 A HN 0.293 8.604 8.150 0.269 0.000 0.454 38 Q N -3.155 116.723 119.800 0.130 0.000 2.212 38 Q HA -0.145 4.245 4.340 0.083 0.000 0.199 38 Q C 1.097 177.128 176.000 0.052 0.000 0.950 38 Q CA 1.898 57.751 55.803 0.082 0.000 0.863 38 Q CB 0.414 29.189 28.738 0.062 0.000 0.944 38 Q HN -0.074 8.132 8.270 0.132 0.143 0.465 39 N N -2.025 116.689 118.700 0.023 0.000 2.295 39 N HA 0.057 4.780 4.740 -0.029 0.000 0.221 39 N C -1.078 174.364 175.510 -0.113 0.000 1.129 39 N CA -0.200 52.822 53.050 -0.047 0.000 0.836 39 N CB 0.096 38.534 38.487 -0.080 0.000 1.040 39 N HN -0.388 7.908 8.380 0.047 0.112 0.494 40 L N -4.873 116.318 121.223 -0.053 0.000 3.843 40 L HA -0.350 4.004 4.340 0.023 0.000 0.411 40 L C -0.226 176.295 176.870 -0.583 0.000 1.205 40 L CA 1.538 56.267 54.840 -0.185 0.000 0.945 40 L CB -2.449 39.538 42.059 -0.121 0.000 1.929 40 L HN -0.610 7.547 8.230 0.050 0.104 0.934 41 E N -1.694 118.219 120.200 -0.479 0.000 2.569 41 E HA 0.185 4.157 4.350 -0.631 0.000 0.205 41 E C 0.227 176.640 176.600 -0.312 0.000 1.006 41 E CA -1.136 54.897 56.400 -0.611 0.000 0.985 41 E CB -0.226 28.834 29.700 -1.066 0.000 1.060 41 E HN 0.162 8.227 8.360 -0.243 0.149 0.460 42 F N -1.747 118.232 119.950 0.049 0.000 2.583 42 F HA -0.262 4.350 4.527 0.142 0.000 0.297 42 F C 1.365 177.209 175.800 0.073 0.000 1.131 42 F CA 0.184 58.239 58.000 0.090 0.000 1.467 42 F CB -1.484 37.542 39.000 0.044 0.000 1.097 42 F HN -0.151 7.655 8.300 -0.696 0.077 0.586 43 E N 2.374 122.560 120.200 -0.025 0.000 2.026 43 E HA -0.482 4.044 4.350 0.295 0.000 0.206 43 E C 1.499 178.182 176.600 0.138 0.000 1.028 43 E CA 3.326 59.795 56.400 0.116 0.000 0.845 43 E CB -0.591 29.062 29.700 -0.079 0.000 0.772 43 E HN 0.365 8.299 8.360 -0.587 0.074 0.462 44 E N -3.279 116.987 120.200 0.109 0.000 2.371 44 E HA -0.037 4.515 4.350 0.073 -0.158 0.194 44 E C 0.983 177.644 176.600 0.103 0.000 1.012 44 E CA 1.523 57.983 56.400 0.100 0.000 0.860 44 E CB -0.234 29.523 29.700 0.094 0.000 0.811 44 E HN -0.173 8.237 8.360 0.084 0.000 0.502 45 A N -1.314 121.615 122.820 0.181 0.000 1.855 45 A HA -0.058 4.238 4.320 -0.040 0.000 0.213 45 A C 1.932 179.576 177.584 0.099 0.000 1.195 45 A CA 2.136 54.231 52.037 0.096 0.000 0.610 45 A CB -0.184 18.948 19.000 0.220 0.000 0.837 45 A HN -0.587 7.609 8.150 0.271 0.117 0.444 46 A N -1.745 121.178 122.820 0.172 0.000 2.084 46 A HA -0.374 3.992 4.320 0.077 0.000 0.221 46 A C 2.469 180.075 177.584 0.036 0.000 1.161 46 A CA 2.770 54.869 52.037 0.103 0.000 0.653 46 A CB -0.971 18.108 19.000 0.131 0.000 0.802 46 A HN 0.488 8.633 8.150 0.271 0.167 0.457 47 Q N -1.151 118.675 119.800 0.044 0.000 2.197 47 Q HA -0.376 3.964 4.340 0.001 0.000 0.207 47 Q C 2.554 178.548 176.000 -0.010 0.000 0.984 47 Q CA 2.833 58.642 55.803 0.011 0.000 0.869 47 Q CB -0.414 28.337 28.738 0.021 0.000 0.906 47 Q HN -0.063 8.207 8.270 0.075 0.045 0.426 48 I N 0.301 120.868 120.570 -0.004 0.000 2.399 48 I HA -0.536 3.633 4.170 -0.002 0.000 0.254 48 I C 0.907 177.014 176.117 -0.016 0.000 1.146 48 I CA 3.517 64.814 61.300 -0.005 0.000 1.412 48 I CB -0.758 37.240 38.000 -0.003 0.000 1.076 48 I HN 0.502 8.584 8.210 0.007 0.132 0.432 49 R N 0.761 121.227 120.500 -0.056 0.000 2.154 49 R HA -0.456 3.810 4.340 -0.124 0.000 0.248 49 R C 1.824 177.974 176.300 -0.249 0.000 1.155 49 R CA 3.463 59.453 56.100 -0.184 0.000 0.979 49 R CB -0.878 29.284 30.300 -0.230 0.000 0.869 49 R HN 0.165 8.250 8.270 -0.040 0.161 0.452 50 D N -2.552 117.771 120.400 -0.129 0.000 2.149 50 D HA -0.131 4.447 4.640 -0.102 0.000 0.201 50 D C 1.888 178.194 176.300 0.009 0.000 0.972 50 D CA 3.236 57.194 54.000 -0.070 0.000 0.835 50 D CB 0.085 40.861 40.800 -0.039 0.000 0.966 50 D HN -0.022 8.162 8.370 -0.090 0.133 0.476 51 Q N -0.024 119.788 119.800 0.019 0.000 2.212 51 Q HA -0.172 4.197 4.340 0.048 0.000 0.199 51 Q C 2.674 178.727 176.000 0.089 0.000 0.950 51 Q CA 2.303 58.135 55.803 0.048 0.000 0.863 51 Q CB 0.383 29.140 28.738 0.032 0.000 0.944 51 Q HN -0.366 7.802 8.270 0.001 0.102 0.465 52 L N -0.402 120.889 121.223 0.114 0.000 2.093 52 L HA -0.291 4.126 4.340 0.128 0.000 0.208 52 L C 2.454 179.475 176.870 0.252 0.000 1.085 52 L CA 2.920 57.866 54.840 0.177 0.000 0.755 52 L CB -0.679 41.502 42.059 0.203 0.000 0.904 52 L HN 0.780 8.940 8.230 0.077 0.116 0.435 53 H N -1.848 117.235 119.070 0.021 0.000 2.372 53 H HA -0.150 4.415 4.556 0.014 0.000 0.301 53 H C 2.335 177.679 175.328 0.026 0.000 1.065 53 H CA 2.974 59.032 56.048 0.018 0.000 1.364 53 H CB -0.071 29.698 29.762 0.012 0.000 1.406 53 H HN -0.474 8.012 8.280 0.344 0.000 0.521 54 Q N -0.115 119.784 119.800 0.165 0.000 2.084 54 Q HA -0.283 4.110 4.340 0.089 0.000 0.202 54 Q C 2.472 178.523 176.000 0.087 0.000 0.978 54 Q CA 3.294 59.156 55.803 0.099 0.000 0.844 54 Q CB 0.183 28.966 28.738 0.075 0.000 0.898 54 Q HN -0.600 7.774 8.270 0.173 0.000 0.426 55 L N -2.409 118.870 121.223 0.094 0.000 2.275 55 L HA -0.334 4.057 4.340 0.086 0.000 0.215 55 L C 1.805 178.751 176.870 0.127 0.000 1.119 55 L CA 2.303 57.202 54.840 0.099 0.000 0.790 55 L CB -0.428 41.691 42.059 0.100 0.000 0.919 55 L HN 0.051 8.342 8.230 0.101 0.000 0.443 56 R N -0.621 119.937 120.500 0.098 0.000 2.075 56 R HA -0.405 3.985 4.340 0.085 0.000 0.230 56 R C 2.441 178.802 176.300 0.103 0.000 1.140 56 R CA 3.432 59.573 56.100 0.069 0.000 0.928 56 R CB -0.573 29.708 30.300 -0.031 0.000 0.834 56 R HN -0.667 7.510 8.270 0.088 0.146 0.429 57 E N 0.083 120.323 120.200 0.067 0.000 2.130 57 E HA -0.264 4.122 4.350 0.060 0.000 0.196 57 E C 2.334 178.997 176.600 0.104 0.000 0.998 57 E CA 2.573 59.015 56.400 0.070 0.000 0.806 57 E CB -0.671 29.056 29.700 0.046 0.000 0.738 57 E HN -0.668 7.721 8.360 0.047 0.000 0.459 58 L N -2.196 119.088 121.223 0.101 0.000 2.353 58 L HA -0.325 4.048 4.340 0.055 0.000 0.220 58 L C 1.638 178.568 176.870 0.100 0.000 1.133 58 L CA 2.033 56.921 54.840 0.079 0.000 0.798 58 L CB -0.476 41.620 42.059 0.061 0.000 0.922 58 L HN -0.716 7.559 8.230 0.094 0.011 0.445 59 F N 0.592 120.542 119.950 0.001 0.000 2.091 59 F HA -0.500 4.028 4.527 0.000 0.000 0.299 59 F C 1.168 176.965 175.800 -0.005 0.000 1.103 59 F CA 4.276 62.275 58.000 -0.002 0.000 1.228 59 F CB 0.139 39.135 39.000 -0.006 0.000 0.984 59 F HN -0.033 8.257 8.300 0.291 0.185 0.477 60 I N -2.954 117.770 120.570 0.257 0.000 2.277 60 I HA -0.534 3.723 4.170 0.145 0.000 0.243 60 I C 0.953 177.085 176.117 0.024 0.000 1.094 60 I CA 2.856 64.240 61.300 0.139 0.000 1.393 60 I CB -0.008 38.082 38.000 0.150 0.000 1.078 60 I HN -0.831 7.556 8.210 0.298 0.002 0.417 61 A N -2.133 120.704 122.820 0.029 0.000 2.084 61 A HA -0.253 4.070 4.320 0.005 0.000 0.221 61 A C 0.785 178.351 177.584 -0.030 0.000 1.161 61 A CA 2.332 54.371 52.037 0.003 0.000 0.653 61 A CB -0.387 18.622 19.000 0.014 0.000 0.802 61 A HN -0.585 7.600 8.150 0.059 0.000 0.457 62 A N -2.211 120.569 122.820 -0.067 0.000 1.849 62 A HA 0.047 4.324 4.320 -0.072 0.000 0.214 62 A C -0.188 177.317 177.584 -0.132 0.000 1.269 62 A CA 1.120 53.094 52.037 -0.105 0.000 0.605 62 A CB 1.347 20.255 19.000 -0.153 0.000 0.937 62 A HN -0.046 8.023 8.150 -0.066 0.041 0.461 63 S N 0.000 115.568 115.700 -0.220 0.000 0.000 63 S HA 0.000 4.399 4.470 -0.118 0.000 0.000 63 S CA 0.000 58.086 58.200 -0.190 0.000 0.000 63 S CB 0.000 63.102 63.200 -0.163 0.000 0.000 63 S HN 0.000 8.111 8.310 -0.332 0.000 0.000