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_B 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 -0.817 119.381 120.200 -0.005 0.000 2.252 9 E HA -0.210 4.137 4.350 -0.006 0.000 0.218 9 E C -1.776 174.821 176.600 -0.006 0.000 1.253 9 E CA 0.338 56.735 56.400 -0.005 0.000 0.705 9 E CB -0.943 28.755 29.700 -0.005 0.000 1.172 9 E HN 0.190 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 0.705 178.000 177.300 -0.008 0.000 1.157 10 P CA 1.155 64.251 63.100 -0.007 0.000 0.856 10 P CB 0.459 32.155 31.700 -0.007 0.000 0.786 11 D N -3.781 116.613 120.400 -0.010 0.000 2.311 11 D HA -0.218 4.414 4.640 -0.013 0.000 0.212 11 D C 0.545 176.838 176.300 -0.012 0.000 0.972 11 D CA 2.611 56.604 54.000 -0.012 0.000 0.887 11 D CB -0.556 40.236 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 -4.327 114.368 118.700 -0.009 0.000 2.214 12 N HA 0.003 4.738 4.740 -0.009 0.000 0.214 12 N C 0.272 175.778 175.510 -0.007 0.000 1.132 12 N CA -0.226 52.819 53.050 -0.008 0.000 0.856 12 N CB 0.412 38.895 38.487 -0.007 0.000 1.020 12 N HN -0.434 7.785 8.380 -0.008 0.157 0.509 13 V N 1.926 121.836 119.914 -0.007 0.000 2.426 13 V HA -0.030 4.087 4.120 -0.005 0.000 0.242 13 V C -0.319 175.772 176.094 -0.005 0.000 1.036 13 V CA 2.573 64.870 62.300 -0.005 0.000 1.044 13 V CB -1.567 30.252 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 -0.022 4.395 4.420 -0.005 0.000 0.204 14 P C -0.655 176.641 177.300 -0.007 0.000 1.214 14 P CA 0.967 64.063 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 -3.674 115.921 119.600 -0.009 0.000 3.612 15 M HA 0.021 4.496 4.480 -0.008 0.000 0.329 15 M C -2.393 173.897 176.300 -0.015 0.000 1.364 15 M CA -0.137 55.157 55.300 -0.010 0.000 0.902 15 M CB 1.535 34.131 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 4.878 4.640 -0.034 0.000 0.331 16 D C 0.436 176.719 176.300 -0.029 0.000 1.595 16 D CA 0.447 54.430 54.000 -0.028 0.000 0.771 16 D CB 0.233 41.016 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 -3.260 116.330 119.600 -0.017 0.000 2.149 17 M HA -0.104 4.381 4.480 0.009 0.000 0.261 17 M C -0.410 175.878 176.300 -0.019 0.000 1.064 17 M CA 1.687 56.986 55.300 -0.002 0.000 1.102 17 M CB 0.303 32.908 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 -3.531 112.134 115.700 -0.059 0.000 2.588 18 S HA 0.320 4.796 4.470 -0.256 -0.159 0.269 18 S C -1.796 172.709 174.600 -0.157 0.000 1.157 18 S CA -1.736 56.371 58.200 -0.155 0.000 0.824 18 S CB 1.864 65.019 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 0.339 177.582 177.300 -0.095 0.000 1.167 19 P CA 0.561 63.566 63.100 -0.158 0.000 0.763 19 P CB 0.660 32.241 31.700 -0.199 0.000 0.835 20 K N -3.050 117.303 120.400 -0.079 0.000 11.046 20 K HA -0.591 3.721 4.320 -0.012 0.000 0.528 20 K C 0.857 177.449 176.600 -0.014 0.000 0.384 20 K CA 2.791 59.060 56.287 -0.029 0.000 1.939 20 K CB -2.072 30.413 32.500 -0.024 0.000 0.775 20 K HN -0.274 7.838 8.250 -0.103 0.076 1.232 21 A N -1.476 121.332 122.820 -0.021 0.000 1.849 21 A HA -0.294 4.028 4.320 0.005 0.000 0.217 21 A C 1.446 179.032 177.584 0.002 0.000 1.202 21 A CA 3.227 55.261 52.037 -0.006 0.000 0.629 21 A CB -0.802 18.189 19.000 -0.015 0.000 0.834 21 A HN 0.276 8.367 8.150 -0.031 0.041 0.447 22 L N -2.214 118.998 121.223 -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 3.069 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 -0.373 7.830 8.230 -0.045 0.000 0.432 23 Q N -2.207 117.614 119.800 0.035 0.000 2.217 23 Q HA -0.460 4.052 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 0.150 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 4.189 4.340 0.124 0.000 0.199 24 Q C 2.382 178.444 176.000 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 0.556 8.634 8.270 0.053 0.224 0.439 25 K N 0.388 120.837 120.400 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 2.825 59.153 56.287 0.068 0.000 0.939 25 K CB -0.388 32.143 32.500 0.051 0.000 0.717 25 K HN -0.203 7.988 8.250 0.069 0.101 0.438 26 I N 0.162 120.805 120.570 0.122 0.000 2.118 26 I HA -0.643 3.594 4.170 0.112 0.000 0.241 26 I C 1.249 177.463 176.117 0.161 0.000 1.070 26 I CA 4.977 66.360 61.300 0.138 0.000 1.327 26 I CB -0.215 37.891 38.000 0.177 0.000 1.034 26 I HN 0.228 8.513 8.210 0.126 0.000 0.405 27 H N -1.303 117.801 119.070 0.056 0.000 2.489 27 H HA -0.374 4.202 4.556 0.032 0.000 0.293 27 H C 2.335 177.681 175.328 0.029 0.000 1.066 27 H CA 2.998 59.069 56.048 0.039 0.000 1.305 27 H CB 0.306 30.093 29.762 0.042 0.000 1.386 27 H HN -0.581 7.865 8.280 0.277 0.000 0.551 28 E N -0.874 119.350 120.200 0.040 0.000 2.086 28 E HA -0.205 4.093 4.350 -0.086 0.000 0.190 28 E C 2.329 178.908 176.600 -0.035 0.000 0.975 28 E CA 2.625 59.007 56.400 -0.030 0.000 0.813 28 E CB 0.167 29.874 29.700 0.011 0.000 0.768 28 E HN -0.737 7.520 8.360 0.107 0.167 0.457 29 L N -0.287 120.937 121.223 0.001 0.000 2.072 29 L HA -0.323 4.006 4.340 -0.019 0.000 0.205 29 L C 1.957 178.825 176.870 -0.004 0.000 1.079 29 L CA 3.352 58.191 54.840 -0.002 0.000 0.752 29 L CB 0.009 42.083 42.059 0.025 0.000 0.906 29 L HN 0.326 8.574 8.230 0.030 0.000 0.436 30 E N -0.802 119.406 120.200 0.013 0.000 2.077 30 E HA -0.362 4.011 4.350 0.037 0.000 0.193 30 E C 2.395 178.981 176.600 -0.025 0.000 0.989 30 E CA 3.234 59.644 56.400 0.018 0.000 0.800 30 E CB -0.131 29.599 29.700 0.051 0.000 0.746 30 E HN -0.044 8.336 8.360 0.032 0.000 0.452 31 G N -2.328 106.418 108.800 -0.089 0.000 2.471 31 G HA2 -0.196 3.654 3.960 -0.183 0.000 0.219 31 G HA3 -0.196 3.710 3.960 -0.089 0.000 0.219 31 G C 1.286 176.147 174.900 -0.064 0.000 1.125 31 G CA 1.642 46.675 45.100 -0.112 0.000 0.775 31 G HN -0.502 7.717 8.290 -0.119 0.000 0.548 32 L N 1.699 122.887 121.223 -0.058 0.000 2.072 32 L HA -0.172 4.128 4.340 -0.066 0.000 0.205 32 L C 1.150 177.997 176.870 -0.038 0.000 1.079 32 L CA 2.173 56.974 54.840 -0.064 0.000 0.752 32 L CB 0.089 42.098 42.059 -0.084 0.000 0.906 32 L HN -0.873 7.161 8.230 -0.058 0.161 0.436 33 M N -1.101 118.494 119.600 -0.009 0.000 2.073 33 M HA -0.688 3.821 4.480 0.049 0.000 0.258 33 M C 2.110 178.453 176.300 0.072 0.000 1.070 33 M CA 4.538 59.861 55.300 0.039 0.000 1.103 33 M CB -0.107 32.517 32.600 0.041 0.000 1.321 33 M HN -0.748 7.535 8.290 -0.013 0.000 0.405 34 M N -2.776 116.852 119.600 0.047 0.000 2.089 34 M HA -0.473 4.045 4.480 0.063 0.000 0.257 34 M C 2.046 178.392 176.300 0.076 0.000 1.071 34 M CA 3.820 59.153 55.300 0.055 0.000 1.096 34 M CB -1.032 31.584 32.600 0.026 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 1.895 35 Q HA -0.398 3.987 4.340 0.075 0.000 0.217 35 Q C 2.207 178.315 176.000 0.181 0.000 1.003 35 Q CA 3.563 59.426 55.803 0.100 0.000 0.871 35 Q CB -0.651 28.134 28.738 0.078 0.000 0.941 35 Q HN -0.329 7.961 8.270 0.038 0.002 0.421 36 H N -0.482 118.600 119.070 0.020 0.000 2.289 36 H HA -0.357 4.190 4.556 -0.015 0.000 0.296 36 H C 2.528 177.893 175.328 0.063 0.000 1.091 36 H CA 2.470 58.526 56.048 0.014 0.000 1.274 36 H CB 0.199 29.970 29.762 0.014 0.000 1.364 36 H HN -0.673 7.765 8.280 0.263 0.000 0.490 37 A N -1.861 121.121 122.820 0.271 0.000 1.997 37 A HA -0.352 4.273 4.320 0.509 0.000 0.221 37 A C 2.752 180.459 177.584 0.204 0.000 1.172 37 A CA 2.927 55.142 52.037 0.297 0.000 0.645 37 A CB -1.150 17.968 19.000 0.198 0.000 0.813 37 A HN 0.288 8.600 8.150 0.269 0.000 0.454 38 Q N -3.145 116.733 119.800 0.130 0.000 2.187 38 Q HA -0.146 4.243 4.340 0.083 0.000 0.199 38 Q C 1.102 177.134 176.000 0.053 0.000 0.957 38 Q CA 1.908 57.761 55.803 0.083 0.000 0.857 38 Q CB 0.408 29.183 28.738 0.062 0.000 0.929 38 Q HN -0.060 8.148 8.270 0.132 0.141 0.453 39 N N -2.033 116.681 118.700 0.024 0.000 2.295 39 N HA 0.056 4.780 4.740 -0.028 0.000 0.221 39 N C -1.074 174.369 175.510 -0.110 0.000 1.129 39 N CA -0.199 52.824 53.050 -0.046 0.000 0.836 39 N CB 0.090 38.529 38.487 -0.079 0.000 1.040 39 N HN -0.393 7.904 8.380 0.048 0.112 0.494 40 L N -4.888 116.305 121.223 -0.050 0.000 3.843 40 L HA -0.351 4.006 4.340 0.029 0.000 0.411 40 L C -0.224 176.303 176.870 -0.572 0.000 1.205 40 L CA 1.541 56.274 54.840 -0.179 0.000 0.945 40 L CB -2.456 39.532 42.059 -0.118 0.000 1.929 40 L HN -0.611 7.546 8.230 0.052 0.104 0.934 41 E N -1.689 118.229 120.200 -0.469 0.000 2.496 41 E HA 0.184 4.160 4.350 -0.624 0.000 0.200 41 E C 0.222 176.638 176.600 -0.307 0.000 1.016 41 E CA -1.132 54.905 56.400 -0.604 0.000 0.962 41 E CB -0.232 28.833 29.700 -1.059 0.000 1.071 41 E HN 0.171 8.240 8.360 -0.237 0.149 0.457 42 F N -1.762 118.217 119.950 0.048 0.000 2.583 42 F HA -0.260 4.352 4.527 0.142 0.000 0.297 42 F C 1.360 177.204 175.800 0.073 0.000 1.131 42 F CA 0.175 58.229 58.000 0.090 0.000 1.467 42 F CB -1.478 37.548 39.000 0.044 0.000 1.097 42 F HN -0.149 7.666 8.300 -0.679 0.077 0.586 43 E N 2.371 122.550 120.200 -0.034 0.000 2.026 43 E HA -0.482 4.039 4.350 0.285 0.000 0.206 43 E C 1.502 178.183 176.600 0.135 0.000 1.028 43 E CA 3.329 59.794 56.400 0.109 0.000 0.845 43 E CB -0.589 29.061 29.700 -0.083 0.000 0.772 43 E HN 0.365 8.298 8.360 -0.588 0.074 0.462 44 E N -3.266 116.999 120.200 0.108 0.000 2.371 44 E HA -0.036 4.515 4.350 0.073 -0.157 0.194 44 E C 0.999 177.661 176.600 0.103 0.000 1.012 44 E CA 1.520 57.980 56.400 0.099 0.000 0.860 44 E CB -0.239 29.517 29.700 0.094 0.000 0.811 44 E HN -0.169 8.240 8.360 0.083 0.000 0.502 45 A N -1.303 121.626 122.820 0.181 0.000 1.855 45 A HA -0.060 4.236 4.320 -0.040 0.000 0.213 45 A C 1.930 179.574 177.584 0.099 0.000 1.195 45 A CA 2.142 54.237 52.037 0.096 0.000 0.610 45 A CB -0.193 18.940 19.000 0.221 0.000 0.837 45 A HN -0.587 7.609 8.150 0.271 0.116 0.444 46 A N -1.734 121.189 122.820 0.172 0.000 2.084 46 A HA -0.377 3.989 4.320 0.078 0.000 0.221 46 A C 2.476 180.081 177.584 0.036 0.000 1.161 46 A CA 2.780 54.879 52.037 0.103 0.000 0.653 46 A CB -0.973 18.107 19.000 0.134 0.000 0.802 46 A HN 0.482 8.628 8.150 0.271 0.167 0.457 47 Q N -1.161 118.665 119.800 0.044 0.000 2.197 47 Q HA -0.377 3.964 4.340 0.001 0.000 0.207 47 Q C 2.555 178.549 176.000 -0.010 0.000 0.984 47 Q CA 2.831 58.641 55.803 0.011 0.000 0.869 47 Q CB -0.411 28.340 28.738 0.021 0.000 0.906 47 Q HN -0.068 8.203 8.270 0.075 0.044 0.426 48 I N 0.292 120.860 120.570 -0.004 0.000 2.399 48 I HA -0.537 3.632 4.170 -0.002 0.000 0.254 48 I C 0.908 177.015 176.117 -0.016 0.000 1.146 48 I CA 3.519 64.816 61.300 -0.005 0.000 1.412 48 I CB -0.760 37.238 38.000 -0.003 0.000 1.076 48 I HN 0.510 8.593 8.210 0.007 0.132 0.432 49 R N 0.756 121.222 120.500 -0.056 0.000 2.154 49 R HA -0.456 3.810 4.340 -0.123 0.000 0.248 49 R C 1.825 177.975 176.300 -0.249 0.000 1.155 49 R CA 3.461 59.451 56.100 -0.183 0.000 0.979 49 R CB -0.879 29.284 30.300 -0.229 0.000 0.869 49 R HN 0.157 8.242 8.270 -0.039 0.161 0.452 50 D N -2.557 117.766 120.400 -0.129 0.000 2.149 50 D HA -0.131 4.447 4.640 -0.103 0.000 0.201 50 D C 1.888 178.193 176.300 0.009 0.000 0.972 50 D CA 3.236 57.194 54.000 -0.071 0.000 0.835 50 D CB 0.083 40.860 40.800 -0.039 0.000 0.966 50 D HN -0.021 8.163 8.370 -0.090 0.133 0.476 51 Q N -0.027 119.784 119.800 0.019 0.000 2.212 51 Q HA -0.172 4.197 4.340 0.048 0.000 0.199 51 Q C 2.673 178.726 176.000 0.089 0.000 0.950 51 Q CA 2.300 58.132 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 -0.369 7.799 8.270 0.000 0.102 0.465 52 L N -0.398 120.893 121.223 0.113 0.000 2.093 52 L HA -0.291 4.126 4.340 0.128 0.000 0.208 52 L C 2.453 179.475 176.870 0.253 0.000 1.085 52 L CA 2.919 57.865 54.840 0.176 0.000 0.755 52 L CB -0.678 41.503 42.059 0.202 0.000 0.904 52 L HN 0.778 8.939 8.230 0.076 0.116 0.435 53 H N -1.852 117.231 119.070 0.021 0.000 2.372 53 H HA -0.150 4.415 4.556 0.014 0.000 0.301 53 H C 2.334 177.678 175.328 0.026 0.000 1.065 53 H CA 2.969 59.028 56.048 0.018 0.000 1.364 53 H CB -0.072 29.697 29.762 0.012 0.000 1.406 53 H HN -0.477 8.009 8.280 0.344 0.000 0.521 54 Q N -0.114 119.785 119.800 0.165 0.000 2.084 54 Q HA -0.283 4.111 4.340 0.089 0.000 0.202 54 Q C 2.470 178.522 176.000 0.087 0.000 0.978 54 Q CA 3.292 59.154 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 -0.601 7.773 8.270 0.173 0.000 0.426 55 L N -2.406 118.874 121.223 0.094 0.000 2.275 55 L HA -0.334 4.057 4.340 0.086 0.000 0.215 55 L C 1.804 178.750 176.870 0.127 0.000 1.119 55 L CA 2.303 57.203 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 0.050 8.341 8.230 0.101 0.000 0.443 56 R N -0.619 119.939 120.500 0.098 0.000 2.075 56 R HA -0.406 3.985 4.340 0.085 0.000 0.230 56 R C 2.439 178.801 176.300 0.103 0.000 1.140 56 R CA 3.433 59.574 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 0.078 120.318 120.200 0.067 0.000 2.130 57 E HA -0.264 4.122 4.350 0.060 0.000 0.196 57 E C 2.336 178.998 176.600 0.104 0.000 0.998 57 E CA 2.573 59.015 56.400 0.070 0.000 0.806 57 E CB -0.672 29.056 29.700 0.046 0.000 0.738 57 E HN -0.667 7.721 8.360 0.047 0.000 0.459 58 L N -2.197 119.086 121.223 0.101 0.000 2.353 58 L HA -0.325 4.048 4.340 0.055 0.000 0.220 58 L C 1.641 178.571 176.870 0.100 0.000 1.133 58 L CA 2.036 56.923 54.840 0.080 0.000 0.798 58 L CB -0.477 41.619 42.059 0.061 0.000 0.922 58 L HN -0.717 7.559 8.230 0.094 0.011 0.445 59 F N 0.591 120.541 119.950 0.001 0.000 2.120 59 F HA -0.499 4.028 4.527 0.000 0.000 0.300 59 F C 1.169 176.966 175.800 -0.005 0.000 1.095 59 F CA 4.276 62.275 58.000 -0.002 0.000 1.249 59 F CB 0.140 39.136 39.000 -0.006 0.000 0.995 59 F HN -0.028 8.262 8.300 0.291 0.185 0.480 60 I N -2.950 117.774 120.570 0.257 0.000 2.277 60 I HA -0.534 3.723 4.170 0.145 0.000 0.243 60 I C 0.952 177.084 176.117 0.024 0.000 1.094 60 I CA 2.859 64.242 61.300 0.139 0.000 1.393 60 I CB -0.008 38.081 38.000 0.150 0.000 1.078 60 I HN -0.830 7.556 8.210 0.298 0.002 0.417 61 A N -2.134 120.704 122.820 0.029 0.000 2.084 61 A HA -0.253 4.070 4.320 0.005 0.000 0.221 61 A C 0.786 178.352 177.584 -0.030 0.000 1.161 61 A CA 2.331 54.370 52.037 0.003 0.000 0.653 61 A CB -0.386 18.622 19.000 0.014 0.000 0.802 61 A HN -0.585 7.601 8.150 0.059 0.000 0.457 62 A N -2.208 120.572 122.820 -0.067 0.000 1.849 62 A HA 0.047 4.324 4.320 -0.072 0.000 0.214 62 A C -0.187 177.318 177.584 -0.132 0.000 1.269 62 A CA 1.121 53.095 52.037 -0.105 0.000 0.605 62 A CB 1.346 20.254 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 -0.331 0.000 0.000