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 1x4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEP AGPCGFCPAG EVQPARYTCP RCNAPYCSLR CYRTHGTCAE DATA SEQUENCE NFYSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 1.115 116.810 115.700 -0.008 0.000 2.587 2 S HA 0.121 4.587 4.470 -0.007 0.000 0.260 2 S C -0.101 174.493 174.600 -0.009 0.000 1.353 2 S CA -0.091 58.104 58.200 -0.008 0.000 0.995 2 S CB 0.965 64.160 63.200 -0.008 0.000 0.912 2 S HN -0.103 8.202 8.310 -0.009 0.000 0.568 3 S N -0.393 115.302 115.700 -0.009 0.000 2.538 3 S HA 0.158 4.621 4.470 -0.011 0.000 0.288 3 S C 0.079 174.673 174.600 -0.010 0.000 1.108 3 S CA -0.261 57.933 58.200 -0.010 0.000 0.971 3 S CB 1.608 64.803 63.200 -0.008 0.000 1.041 3 S HN -0.027 8.279 8.310 -0.008 0.000 0.483 4 G N 3.733 112.525 108.800 -0.012 0.000 2.491 4 G HA2 -0.003 3.951 3.960 -0.011 0.000 0.242 4 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.242 4 G C -0.331 174.563 174.900 -0.010 0.000 1.266 4 G CA -0.464 44.629 45.100 -0.012 0.000 0.844 4 G HN -0.022 8.260 8.290 -0.013 0.000 0.571 5 S N 0.557 116.251 115.700 -0.009 0.000 2.525 5 S HA -0.254 4.213 4.470 -0.006 0.000 0.282 5 S C -0.288 174.308 174.600 -0.006 0.000 1.324 5 S CA 0.774 58.970 58.200 -0.007 0.000 1.025 5 S CB 0.926 64.122 63.200 -0.006 0.000 0.820 5 S HN -0.052 8.253 8.310 -0.009 0.000 0.514 6 S N 1.165 116.862 115.700 -0.005 0.000 2.416 6 S HA 0.093 4.560 4.470 -0.005 0.000 0.287 6 S C -0.073 174.525 174.600 -0.003 0.000 1.139 6 S CA -0.140 58.058 58.200 -0.004 0.000 1.058 6 S CB -0.238 62.961 63.200 -0.002 0.000 0.967 6 S HN 0.203 8.511 8.310 -0.004 0.000 0.495 7 G N 6.020 114.817 108.800 -0.004 0.000 4.166 7 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.115 7 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.115 7 G C -1.308 173.589 174.900 -0.005 0.000 1.297 7 G CA 0.693 45.791 45.100 -0.003 0.000 1.045 7 G HN 0.368 8.655 8.290 -0.005 0.000 0.346 8 M N 2.902 122.497 119.600 -0.008 0.000 2.190 8 M HA 0.165 4.639 4.480 -0.010 0.000 0.312 8 M C -0.900 175.390 176.300 -0.017 0.000 0.990 8 M CA -0.225 55.068 55.300 -0.011 0.000 0.927 8 M CB 1.494 34.087 32.600 -0.011 0.000 1.571 8 M HN -0.152 8.133 8.290 -0.009 0.000 0.427 9 E N 5.676 125.864 120.200 -0.020 0.000 2.175 9 E HA 0.319 4.653 4.350 -0.026 0.000 0.278 9 E C -1.077 175.500 176.600 -0.038 0.000 0.969 9 E CA -1.821 54.563 56.400 -0.027 0.000 0.796 9 E CB 0.347 30.031 29.700 -0.026 0.000 1.104 9 E HN 0.156 8.505 8.360 -0.018 0.000 0.395 10 P HA 0.037 4.425 4.420 -0.054 0.000 0.275 10 P C -1.228 176.029 177.300 -0.073 0.000 1.270 10 P CA -0.507 62.560 63.100 -0.054 0.000 0.791 10 P CB 0.538 32.209 31.700 -0.050 0.000 1.089 11 A N -1.299 121.467 122.820 -0.091 0.000 2.267 11 A HA -0.032 4.208 4.320 -0.133 0.000 0.271 11 A C -0.783 176.734 177.584 -0.112 0.000 1.131 11 A CA -0.248 51.716 52.037 -0.122 0.000 0.818 11 A CB 1.071 19.980 19.000 -0.151 0.000 1.118 11 A HN 0.058 8.157 8.150 -0.085 0.000 0.501 12 G N -3.209 105.512 108.800 -0.132 0.000 2.659 12 G HA2 0.270 4.169 3.960 -0.103 0.000 0.296 12 G HA3 0.270 4.157 3.960 -0.122 0.000 0.296 12 G C -3.386 171.435 174.900 -0.132 0.000 1.369 12 G CA -1.482 43.545 45.100 -0.121 0.000 0.937 12 G HN -0.335 7.859 8.290 -0.161 0.000 0.485 13 P HA -0.115 4.364 4.420 -0.098 -0.118 0.269 13 P C -1.019 176.197 177.300 -0.139 0.000 1.263 13 P CA -0.852 62.182 63.100 -0.109 0.000 0.813 13 P CB -0.734 30.913 31.700 -0.088 0.000 0.868 14 C N 6.807 126.033 119.300 -0.123 0.000 2.421 14 C HA -0.263 4.198 4.460 -0.226 -0.136 0.401 14 C C 1.538 176.429 174.990 -0.164 0.000 1.493 14 C CA 0.915 59.850 59.018 -0.138 0.000 1.416 14 C CB -0.294 27.445 27.740 -0.002 0.000 2.451 14 C HN 0.439 8.683 8.230 -0.099 -0.074 0.624 15 G N 6.454 115.049 108.800 -0.341 0.000 2.426 15 G HA2 -0.122 3.757 3.960 -0.136 0.000 0.214 15 G HA3 -0.122 3.657 3.960 -0.302 0.000 0.214 15 G C 0.109 174.933 174.900 -0.125 0.000 1.156 15 G CA 0.825 45.776 45.100 -0.248 0.000 0.802 15 G HN 0.536 8.498 8.290 -0.546 0.000 0.534 16 F N -2.278 117.704 119.950 0.053 0.000 2.184 16 F HA -0.279 4.284 4.527 0.060 0.000 0.301 16 F C 0.709 176.543 175.800 0.057 0.000 1.076 16 F CA 1.210 59.250 58.000 0.067 0.000 1.295 16 F CB -1.219 37.845 39.000 0.107 0.000 1.026 16 F HN -0.434 7.326 8.300 -0.901 0.000 0.494 17 C N -0.307 119.110 119.300 0.195 0.000 2.727 17 C HA -0.052 4.497 4.460 0.148 0.000 0.401 17 C C -1.576 173.466 174.990 0.087 0.000 1.294 17 C CA -1.004 58.092 59.018 0.129 0.000 2.134 17 C CB -0.701 27.093 27.740 0.089 0.000 2.724 17 C HN -0.407 7.880 8.230 0.147 0.031 0.677 18 P HA -0.047 4.405 4.420 0.054 0.000 0.271 18 P C -0.890 176.431 177.300 0.035 0.000 1.216 18 P CA -0.163 62.967 63.100 0.051 0.000 0.771 18 P CB 0.556 32.283 31.700 0.045 0.000 0.864 19 A N 3.212 126.048 122.820 0.027 0.000 2.608 19 A HA -0.280 4.048 4.320 0.012 0.000 0.246 19 A C 1.009 178.601 177.584 0.014 0.000 0.998 19 A CA 1.906 53.953 52.037 0.016 0.000 0.796 19 A CB -0.142 18.867 19.000 0.014 0.000 0.895 19 A HN 0.258 8.427 8.150 0.031 0.000 0.508 20 G N 4.045 112.851 108.800 0.009 0.000 2.490 20 G HA2 -0.348 3.614 3.960 0.003 0.000 0.214 20 G HA3 -0.348 3.617 3.960 0.009 0.000 0.214 20 G C 0.762 175.668 174.900 0.009 0.000 1.151 20 G CA 0.919 46.023 45.100 0.007 0.000 0.684 20 G HN 0.259 8.552 8.290 0.005 0.000 0.518 21 E N 4.278 124.489 120.200 0.017 0.000 2.545 21 E HA -0.029 4.332 4.350 0.018 0.000 0.271 21 E C -0.748 175.865 176.600 0.021 0.000 1.508 21 E CA -1.186 55.227 56.400 0.022 0.000 1.774 21 E CB -1.055 28.665 29.700 0.033 0.000 1.460 21 E HN 0.080 8.372 8.360 0.021 0.080 0.449 22 V N 0.831 120.749 119.914 0.006 0.000 2.439 22 V HA -0.162 3.957 4.120 -0.002 0.000 0.271 22 V C -0.058 176.030 176.094 -0.010 0.000 1.040 22 V CA 0.657 62.954 62.300 -0.006 0.000 1.002 22 V CB 0.489 32.300 31.823 -0.020 0.000 1.000 22 V HN -0.403 7.678 8.190 0.003 0.111 0.477 23 Q N 8.503 128.298 119.800 -0.009 0.000 2.348 23 Q HA 0.506 4.834 4.340 -0.020 0.000 0.271 23 Q C -2.277 173.694 176.000 -0.048 0.000 1.067 23 Q CA -3.647 52.146 55.803 -0.017 0.000 0.839 23 Q CB 2.627 31.370 28.738 0.008 0.000 1.354 23 Q HN 0.269 8.539 8.270 -0.001 0.000 0.447 24 P HA 0.031 4.390 4.420 -0.103 0.000 0.267 24 P C -1.611 175.593 177.300 -0.160 0.000 1.328 24 P CA 0.012 63.047 63.100 -0.107 0.000 0.990 24 P CB -0.659 30.978 31.700 -0.105 0.000 1.168 25 A N 6.654 129.376 122.820 -0.163 0.000 2.752 25 A HA -0.126 4.163 4.320 -0.215 -0.098 0.292 25 A C 0.478 177.851 177.584 -0.351 0.000 1.597 25 A CA -0.092 51.808 52.037 -0.229 0.000 1.241 25 A CB -0.536 18.357 19.000 -0.179 0.000 1.061 25 A HN 0.720 8.785 8.150 -0.136 0.003 0.576 26 R N 4.379 124.554 120.500 -0.542 0.000 2.189 26 R HA -0.184 3.919 4.340 -0.395 0.000 0.223 26 R C 0.330 176.230 176.300 -0.667 0.000 1.092 26 R CA 2.308 58.024 56.100 -0.640 0.000 0.989 26 R CB 0.398 30.204 30.300 -0.822 0.000 0.876 26 R HN -0.046 7.885 8.270 -0.566 0.000 0.457 27 Y N -4.608 115.449 120.300 -0.405 0.000 2.596 27 Y HA 0.254 4.599 4.550 -0.343 0.000 0.326 27 Y C -1.313 174.143 175.900 -0.740 0.000 1.167 27 Y CA -2.596 55.150 58.100 -0.590 0.000 1.246 27 Y CB 2.389 40.368 38.460 -0.802 0.000 1.347 27 Y HN -0.852 6.854 8.280 -0.896 0.036 0.515 28 T N -1.561 112.780 114.554 -0.355 0.000 3.012 28 T HA 0.196 4.600 4.350 -0.145 -0.141 0.330 28 T C -1.494 173.319 174.700 0.188 0.000 1.321 28 T CA -1.238 60.797 62.100 -0.109 0.000 1.067 28 T CB 2.692 71.524 68.868 -0.060 0.000 1.235 28 T HN 0.040 8.180 8.240 -0.166 0.000 0.479 29 C N 5.235 124.716 119.300 0.301 0.000 2.662 29 C HA 0.068 4.730 4.460 0.337 0.000 0.402 29 C C -0.753 174.279 174.990 0.069 0.000 1.397 29 C CA -1.274 57.885 59.018 0.234 0.000 1.575 29 C CB -0.203 27.619 27.740 0.136 0.000 2.406 29 C HN 0.635 8.935 8.230 0.267 0.090 0.609 30 P HA 0.038 4.449 4.420 -0.015 0.000 0.239 30 P C -0.754 176.522 177.300 -0.042 0.000 1.184 30 P CA 1.655 64.720 63.100 -0.057 0.000 0.760 30 P CB -0.140 31.479 31.700 -0.136 0.000 0.884 31 R N -2.147 118.335 120.500 -0.030 0.000 2.310 31 R HA 0.045 4.392 4.340 0.011 0.000 0.199 31 R C 0.082 176.400 176.300 0.031 0.000 0.891 31 R CA 1.666 57.767 56.100 0.002 0.000 1.060 31 R CB 1.176 31.470 30.300 -0.010 0.000 1.188 31 R HN -0.009 8.134 8.270 -0.017 0.117 0.607 32 C N -3.853 115.478 119.300 0.053 0.000 3.226 32 C HA 0.352 4.845 4.460 0.055 0.000 0.258 32 C C -1.165 173.868 174.990 0.071 0.000 1.688 32 C CA -1.859 57.201 59.018 0.069 0.000 1.774 32 C CB -0.028 27.775 27.740 0.105 0.000 3.167 32 C HN -0.430 7.835 8.230 0.058 0.000 0.509 33 N N 1.229 119.961 118.700 0.054 0.000 2.698 33 N HA -0.489 4.367 4.740 0.039 -0.093 0.258 33 N C -1.456 174.091 175.510 0.062 0.000 0.978 33 N CA 1.424 54.501 53.050 0.045 0.000 0.777 33 N CB -0.856 37.647 38.487 0.028 0.000 0.907 33 N HN 0.159 8.566 8.380 0.044 0.000 0.543 34 A N -0.259 122.613 122.820 0.087 0.000 2.258 34 A HA 0.339 4.754 4.320 0.158 0.000 0.316 34 A C -2.217 175.477 177.584 0.182 0.000 1.279 34 A CA -2.674 49.453 52.037 0.150 0.000 0.876 34 A CB 1.715 20.765 19.000 0.082 0.000 1.170 34 A HN -0.109 8.158 8.150 0.084 -0.066 0.520 35 P HA 0.259 4.825 4.420 -0.145 -0.233 0.270 35 P C -1.702 175.653 177.300 0.092 0.000 1.242 35 P CA -0.464 62.607 63.100 -0.049 0.000 0.768 35 P CB -0.907 30.709 31.700 -0.141 0.000 0.820 36 Y N -0.260 120.132 120.300 0.154 0.000 2.409 36 Y HA 0.474 5.204 4.550 0.300 0.000 0.343 36 Y C 0.318 176.330 175.900 0.186 0.000 0.973 36 Y CA -3.160 55.090 58.100 0.249 0.000 1.064 36 Y CB 1.054 39.705 38.460 0.319 0.000 1.207 36 Y HN -0.497 7.477 8.280 -0.510 0.000 0.452 37 C N -0.402 119.062 119.300 0.273 0.000 2.432 37 C HA -0.096 4.363 4.460 -0.003 0.000 0.277 37 C C 0.092 175.276 174.990 0.323 0.000 1.249 37 C CA 0.924 60.037 59.018 0.158 0.000 1.725 37 C CB -0.045 27.773 27.740 0.130 0.000 2.028 37 C HN 0.170 8.587 8.230 0.311 0.000 0.477 38 S N -3.924 112.061 115.700 0.475 0.000 2.705 38 S HA 0.126 4.960 4.470 0.606 0.000 0.280 38 S C -0.113 174.738 174.600 0.419 0.000 1.174 38 S CA -2.104 56.382 58.200 0.476 0.000 0.823 38 S CB 2.205 65.570 63.200 0.276 0.000 1.162 38 S HN -0.814 7.768 8.310 0.454 0.000 0.487 39 L N 3.458 124.815 121.223 0.224 0.000 2.081 39 L HA -0.225 4.097 4.340 -0.030 0.000 0.212 39 L C 1.297 178.256 176.870 0.147 0.000 1.080 39 L CA 3.205 58.105 54.840 0.101 0.000 0.754 39 L CB -1.010 41.087 42.059 0.064 0.000 0.893 39 L HN 0.558 8.908 8.230 0.201 0.000 0.433 40 R N -1.764 118.823 120.500 0.144 0.000 2.143 40 R HA -0.346 4.046 4.340 0.087 0.000 0.239 40 R C 2.782 179.150 176.300 0.114 0.000 1.126 40 R CA 2.830 58.999 56.100 0.115 0.000 0.927 40 R CB -1.811 28.557 30.300 0.113 0.000 0.860 40 R HN 0.384 8.733 8.270 0.151 0.012 0.433 41 C N -0.698 118.710 119.300 0.181 0.000 2.429 41 C HA -0.131 4.409 4.460 0.134 0.000 0.277 41 C C 2.105 177.193 174.990 0.164 0.000 1.262 41 C CA 3.763 62.902 59.018 0.202 0.000 1.733 41 C CB -2.050 25.910 27.740 0.367 0.000 2.010 41 C HN -0.289 8.073 8.230 0.221 0.000 0.483 42 Y N -0.821 119.463 120.300 -0.028 0.000 2.271 42 Y HA -0.426 4.022 4.550 -0.170 0.000 0.284 42 Y C 1.517 177.411 175.900 -0.009 0.000 1.189 42 Y CA 3.216 61.168 58.100 -0.246 0.000 1.229 42 Y CB -0.254 37.618 38.460 -0.980 0.000 0.973 42 Y HN -0.136 8.270 8.280 0.210 0.000 0.537 43 R N -4.966 115.421 120.500 -0.188 0.000 2.156 43 R HA 0.028 4.046 4.340 -0.536 0.000 0.207 43 R C 0.807 176.908 176.300 -0.330 0.000 1.040 43 R CA 1.957 57.868 56.100 -0.315 0.000 1.013 43 R CB 0.393 30.628 30.300 -0.110 0.000 0.931 43 R HN -0.732 7.375 8.270 -0.008 0.159 0.465 44 T N -0.653 113.777 114.554 -0.207 0.000 2.732 44 T HA -0.203 4.036 4.350 -0.183 0.000 0.261 44 T C 1.520 176.002 174.700 -0.363 0.000 1.040 44 T CA 3.576 65.554 62.100 -0.203 0.000 1.145 44 T CB 0.253 69.076 68.868 -0.075 0.000 0.866 44 T HN -0.683 7.386 8.240 -0.103 0.110 0.427 45 H N 1.069 119.813 119.070 -0.543 0.000 2.292 45 H HA -0.301 3.649 4.556 -1.009 0.000 0.292 45 H C 0.098 175.101 175.328 -0.542 0.000 1.100 45 H CA 2.275 57.757 56.048 -0.944 0.000 1.238 45 H CB 0.368 29.129 29.762 -1.668 0.000 1.355 45 H HN 0.159 8.167 8.280 -0.274 0.108 0.484 46 G N -1.752 106.030 108.800 -1.696 0.000 2.646 46 G HA2 0.086 3.684 3.960 -0.603 0.000 0.291 46 G HA3 0.086 3.495 3.960 -0.919 0.000 0.291 46 G C -2.062 172.304 174.900 -0.891 0.000 1.445 46 G CA -0.416 44.051 45.100 -1.055 0.000 0.814 46 G HN -0.834 6.009 8.290 -2.413 0.000 0.495 47 T N -2.551 111.712 114.554 -0.485 0.000 3.284 47 T HA 0.247 4.357 4.350 -0.399 0.000 0.249 47 T C 1.066 175.606 174.700 -0.266 0.000 0.944 47 T CA -0.833 61.060 62.100 -0.345 0.000 0.919 47 T CB -1.012 67.734 68.868 -0.204 0.000 1.089 47 T HN 0.113 8.128 8.240 -0.375 0.000 0.576 48 C N 0.627 119.736 119.300 -0.319 0.000 2.440 48 C HA -0.218 4.178 4.460 -0.107 0.000 0.278 48 C C 1.546 176.460 174.990 -0.126 0.000 1.295 48 C CA 2.610 61.529 59.018 -0.166 0.000 1.738 48 C CB -1.665 26.017 27.740 -0.097 0.000 1.987 48 C HN 0.310 8.156 8.230 -0.480 0.096 0.492 49 A N -0.774 121.914 122.820 -0.221 0.000 1.958 49 A HA -0.353 3.967 4.320 0.000 0.000 0.221 49 A C 2.051 179.527 177.584 -0.180 0.000 1.178 49 A CA 2.951 54.904 52.037 -0.140 0.000 0.642 49 A CB -0.744 18.212 19.000 -0.074 0.000 0.816 49 A HN 0.230 8.114 8.150 -0.420 0.013 0.453 50 E N -2.308 117.866 120.200 -0.044 0.000 2.048 50 E HA -0.336 4.128 4.350 0.190 0.000 0.202 50 E C 1.994 178.636 176.600 0.069 0.000 1.021 50 E CA 2.635 59.074 56.400 0.064 0.000 0.825 50 E CB -0.330 29.383 29.700 0.022 0.000 0.756 50 E HN -0.336 7.955 8.360 -0.086 0.018 0.454 51 N N -1.041 117.681 118.700 0.036 0.000 2.994 51 N HA -0.011 4.767 4.740 0.063 0.000 0.306 51 N C -1.372 174.202 175.510 0.107 0.000 1.348 51 N CA 0.593 53.678 53.050 0.058 0.000 1.109 51 N CB -0.476 38.035 38.487 0.040 0.000 1.415 51 N HN -0.492 7.893 8.380 0.009 0.000 0.529 52 F N 0.063 119.936 119.950 -0.128 0.000 2.334 52 F HA 0.201 4.686 4.527 -0.069 0.000 0.269 52 F C 0.395 176.138 175.800 -0.096 0.000 0.879 52 F CA 0.723 58.634 58.000 -0.148 0.000 1.102 52 F CB 0.960 39.818 39.000 -0.237 0.000 1.032 52 F HN -0.319 7.906 8.300 0.006 0.078 0.782 53 Y N 0.345 120.393 120.300 -0.420 0.000 2.096 53 Y HA -0.440 3.601 4.550 -0.848 0.000 0.276 53 Y C 1.153 176.836 175.900 -0.361 0.000 1.209 53 Y CA 2.306 60.101 58.100 -0.509 0.000 1.137 53 Y CB -0.204 38.140 38.460 -0.194 0.000 0.956 53 Y HN -0.533 7.309 8.280 -0.730 0.000 0.506 54 S N -3.311 112.367 115.700 -0.037 0.000 3.682 54 S HA -0.335 4.136 4.470 0.001 0.000 0.354 54 S C -0.565 174.022 174.600 -0.021 0.000 1.034 54 S CA 0.490 58.671 58.200 -0.031 0.000 1.084 54 S CB -0.812 62.348 63.200 -0.067 0.000 0.903 54 S HN 0.116 8.439 8.310 0.028 0.004 0.470 55 G N 0.773 109.576 108.800 0.004 0.000 2.473 55 G HA2 0.494 4.439 3.960 -0.025 0.000 0.321 55 G HA3 0.494 4.435 3.960 -0.031 0.000 0.321 55 G C -1.848 173.043 174.900 -0.015 0.000 1.200 55 G CA -1.770 43.319 45.100 -0.018 0.000 0.963 55 G HN -0.236 8.081 8.290 0.045 0.000 0.483 56 P HA 0.054 4.467 4.420 -0.012 0.000 0.239 56 P C -0.579 176.706 177.300 -0.026 0.000 1.184 56 P CA 0.176 63.264 63.100 -0.019 0.000 0.760 56 P CB 0.696 32.385 31.700 -0.019 0.000 0.884 57 S N -1.053 114.623 115.700 -0.041 0.000 2.335 57 S HA -0.084 4.358 4.470 -0.048 0.000 0.217 57 S C 0.735 175.308 174.600 -0.045 0.000 1.032 57 S CA 1.031 59.198 58.200 -0.056 0.000 0.985 57 S CB 0.035 63.178 63.200 -0.095 0.000 0.896 57 S HN -0.263 7.914 8.310 -0.045 0.106 0.445 58 S N 2.271 117.949 115.700 -0.037 0.000 2.558 58 S HA -0.267 4.190 4.470 -0.022 0.000 0.297 58 S C 0.251 174.847 174.600 -0.007 0.000 1.283 58 S CA 1.054 59.248 58.200 -0.010 0.000 1.044 58 S CB 0.530 63.751 63.200 0.035 0.000 0.789 58 S HN -0.196 8.090 8.310 -0.040 0.000 0.500 59 G N 0.000 108.798 108.800 -0.004 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 59 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 59 G HN 0.000 8.289 8.290 -0.001 0.000 0.000