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 1yp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFEAAYDFP GSGSPSELPL KKGDVIYITR EEPSGWSLGK LLDGSKEGWV DATA SEQUENCE PTAYMKPH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.390 177.300 0.149 0.000 1.155 1 P CA 0.000 63.194 63.100 0.157 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 2 M N 0.523 120.042 119.600 -0.136 0.000 2.277 2 M HA 0.581 5.073 4.480 0.020 0.000 0.350 2 M C -1.010 175.036 176.300 -0.423 0.000 1.180 2 M CA 0.043 55.228 55.300 -0.191 0.000 1.103 2 M CB 0.525 33.028 32.600 -0.162 0.000 1.577 2 M HN 0.251 nan 8.290 nan 0.000 0.459 3 F N 0.086 120.022 119.950 -0.023 0.000 2.601 3 F HA 0.410 4.947 4.527 0.016 0.000 0.309 3 F C -0.216 175.556 175.800 -0.046 0.000 1.089 3 F CA -0.894 57.116 58.000 0.017 0.000 0.940 3 F CB 1.715 40.734 39.000 0.032 0.000 1.273 3 F HN 0.453 nan 8.300 nan 0.000 0.450 4 E N 1.474 121.770 120.200 0.160 0.000 2.183 4 E HA 0.707 5.069 4.350 0.020 0.000 0.271 4 E C -0.972 175.683 176.600 0.093 0.000 0.919 4 E CA -0.969 55.464 56.400 0.054 0.000 0.781 4 E CB 1.714 31.428 29.700 0.023 0.000 1.140 4 E HN 0.763 nan 8.360 nan 0.000 0.402 5 A N 3.149 126.015 122.820 0.076 0.000 2.492 5 A HA 0.359 4.691 4.320 0.020 0.000 0.254 5 A C 0.709 178.303 177.584 0.017 0.000 1.091 5 A CA 0.666 52.766 52.037 0.106 0.000 0.768 5 A CB 0.558 19.647 19.000 0.147 0.000 1.028 5 A HN 0.759 nan 8.150 nan 0.000 0.498 6 A N 2.677 125.473 122.820 -0.039 0.000 2.147 6 A HA 0.462 4.794 4.320 0.020 0.000 0.211 6 A C 0.118 177.258 177.584 -0.739 0.000 1.160 6 A CA 0.700 52.517 52.037 -0.366 0.000 0.781 6 A CB 0.049 18.795 19.000 -0.424 0.000 0.842 6 A HN 0.781 nan 8.150 nan 0.000 0.475 7 Y N -0.689 119.567 120.300 -0.073 0.000 2.562 7 Y HA 0.411 4.971 4.550 0.016 0.000 0.345 7 Y C -0.911 175.015 175.900 0.043 0.000 1.045 7 Y CA -1.811 56.208 58.100 -0.136 0.000 1.028 7 Y CB 0.934 39.093 38.460 -0.502 0.000 1.297 7 Y HN -0.039 nan 8.280 nan 0.000 0.463 8 D N 1.708 122.238 120.400 0.218 0.000 2.455 8 D HA 0.069 4.721 4.640 0.020 0.000 0.241 8 D C -1.039 175.528 176.300 0.445 0.000 1.138 8 D CA 0.733 54.885 54.000 0.253 0.000 0.877 8 D CB 0.474 41.370 40.800 0.160 0.000 1.187 8 D HN 0.381 nan 8.370 nan 0.000 0.451 9 F N 3.772 123.887 119.950 0.275 0.000 2.676 9 F HA 0.334 4.872 4.527 0.018 0.000 0.371 9 F C -2.148 173.756 175.800 0.174 0.000 1.141 9 F CA -2.403 55.770 58.000 0.290 0.000 1.133 9 F CB 1.722 40.884 39.000 0.270 0.000 1.376 9 F HN 0.086 nan 8.300 nan 0.000 0.491 10 P HA 0.048 nan 4.420 nan 0.000 0.218 10 P C 0.859 177.853 177.300 -0.510 0.000 1.148 10 P CA 2.012 64.945 63.100 -0.278 0.000 0.822 10 P CB 0.108 31.720 31.700 -0.147 0.000 0.784 11 G N -0.581 107.572 108.800 -1.078 0.000 2.298 11 G HA2 -0.233 3.739 3.960 0.020 0.000 0.287 11 G HA3 -0.233 3.739 3.960 0.020 0.000 0.287 11 G C 0.712 175.441 174.900 -0.284 0.000 1.075 11 G CA 0.386 44.971 45.100 -0.858 0.000 0.960 11 G HN 0.306 nan 8.290 nan 0.000 0.502 12 S N -0.915 114.661 115.700 -0.207 0.000 2.548 12 S HA 0.240 4.722 4.470 0.020 0.000 0.215 12 S C 2.433 177.012 174.600 -0.036 0.000 0.976 12 S CA 0.997 59.144 58.200 -0.089 0.000 0.908 12 S CB 0.468 63.628 63.200 -0.068 0.000 0.781 12 S HN 1.081 nan 8.310 nan 0.000 0.519 13 G N 1.989 110.785 108.800 -0.007 0.000 2.418 13 G HA2 0.033 4.005 3.960 0.020 0.000 0.217 13 G HA3 0.033 4.005 3.960 0.020 0.000 0.217 13 G C 0.449 175.343 174.900 -0.010 0.000 1.158 13 G CA 0.903 46.015 45.100 0.020 0.000 0.771 13 G HN 0.617 nan 8.290 nan 0.000 0.545 14 S N -1.519 114.170 115.700 -0.018 0.000 2.588 14 S HA 0.501 4.983 4.470 0.020 0.000 0.269 14 S C -2.544 172.054 174.600 -0.004 0.000 1.157 14 S CA -0.850 57.337 58.200 -0.022 0.000 0.824 14 S CB 1.937 65.108 63.200 -0.049 0.000 1.126 14 S HN -0.040 nan 8.310 nan 0.000 0.464 15 P HA 0.012 nan 4.420 nan 0.000 0.233 15 P C 1.141 178.457 177.300 0.026 0.000 1.167 15 P CA 0.965 64.070 63.100 0.009 0.000 0.770 15 P CB -0.190 31.512 31.700 0.003 0.000 0.837 16 S N -1.862 113.865 115.700 0.045 0.000 2.562 16 S HA 0.053 4.535 4.470 0.020 0.000 0.221 16 S C 0.687 175.375 174.600 0.147 0.000 0.975 16 S CA -0.254 58.004 58.200 0.096 0.000 0.918 16 S CB -0.542 62.755 63.200 0.163 0.000 0.772 16 S HN 0.179 nan 8.310 nan 0.000 0.531 17 E N 0.476 120.754 120.200 0.130 0.000 2.318 17 E HA 0.484 4.847 4.350 0.020 0.000 0.265 17 E C -1.244 175.479 176.600 0.205 0.000 1.069 17 E CA -0.767 55.773 56.400 0.233 0.000 0.893 17 E CB 1.014 30.878 29.700 0.274 0.000 1.076 17 E HN 0.195 nan 8.360 nan 0.000 0.414 18 L N 3.558 124.974 121.223 0.322 0.000 2.295 18 L HA 0.385 4.737 4.340 0.020 0.000 0.281 18 L C -2.654 174.415 176.870 0.331 0.000 1.018 18 L CA -2.183 52.796 54.840 0.231 0.000 0.841 18 L CB 1.020 43.176 42.059 0.162 0.000 1.218 18 L HN 0.232 nan 8.230 nan 0.000 0.424 19 P HA 0.252 nan 4.420 nan 0.000 0.268 19 P C -1.177 176.240 177.300 0.196 0.000 1.204 19 P CA 0.213 63.379 63.100 0.109 0.000 0.768 19 P CB 0.592 32.296 31.700 0.007 0.000 0.842 20 L N 2.612 123.996 121.223 0.268 0.000 2.401 20 L HA 0.498 4.850 4.340 0.020 0.000 0.266 20 L C 0.185 177.171 176.870 0.193 0.000 0.991 20 L CA -1.094 53.884 54.840 0.230 0.000 0.818 20 L CB 2.182 44.412 42.059 0.285 0.000 1.321 20 L HN 0.124 nan 8.230 nan 0.000 0.413 21 K N 1.801 122.277 120.400 0.126 0.000 2.110 21 K HA 0.293 4.625 4.320 0.020 0.000 0.263 21 K C -0.455 176.199 176.600 0.091 0.000 0.975 21 K CA -0.749 55.598 56.287 0.100 0.000 0.895 21 K CB 1.821 34.357 32.500 0.059 0.000 1.060 21 K HN 0.452 nan 8.250 nan 0.000 0.448 22 K N 0.267 120.711 120.400 0.073 0.000 2.511 22 K HA -0.047 4.285 4.320 0.020 0.000 0.280 22 K C 0.694 177.298 176.600 0.007 0.000 1.008 22 K CA 1.486 57.787 56.287 0.023 0.000 1.050 22 K CB -0.106 32.380 32.500 -0.023 0.000 0.889 22 K HN 0.799 nan 8.250 nan 0.000 0.484 23 G N 3.268 112.065 108.800 -0.005 0.000 2.213 23 G HA2 -0.190 3.783 3.960 0.020 0.000 0.226 23 G HA3 -0.190 3.783 3.960 0.020 0.000 0.226 23 G C -0.645 174.241 174.900 -0.022 0.000 0.992 23 G CA 0.016 45.108 45.100 -0.014 0.000 0.632 23 G HN 0.711 nan 8.290 nan 0.000 0.511 24 D N 1.185 121.584 120.400 -0.002 0.000 2.343 24 D HA 0.461 5.113 4.640 0.020 0.000 0.255 24 D C 0.532 176.799 176.300 -0.054 0.000 1.187 24 D CA 0.064 54.055 54.000 -0.016 0.000 0.875 24 D CB 1.767 42.583 40.800 0.026 0.000 1.136 24 D HN 0.184 nan 8.370 nan 0.000 0.469 25 V N 4.367 124.196 119.914 -0.140 0.000 2.432 25 V HA 0.417 4.549 4.120 0.020 0.000 0.275 25 V C 0.654 176.639 176.094 -0.182 0.000 1.043 25 V CA -0.471 61.679 62.300 -0.250 0.000 0.925 25 V CB 0.614 32.117 31.823 -0.534 0.000 0.985 25 V HN 0.392 nan 8.190 nan 0.000 0.466 26 I N 1.359 121.852 120.570 -0.128 0.000 3.174 26 I HA 0.645 4.827 4.170 0.020 0.000 0.313 26 I C -1.411 174.652 176.117 -0.090 0.000 1.155 26 I CA -1.237 60.014 61.300 -0.082 0.000 0.977 26 I CB 2.231 40.250 38.000 0.032 0.000 1.248 26 I HN 0.341 nan 8.210 nan 0.000 0.453 27 Y N 2.619 122.968 120.300 0.082 0.000 2.299 27 Y HA 0.592 5.154 4.550 0.020 0.000 0.326 27 Y C 0.059 176.039 175.900 0.133 0.000 1.164 27 Y CA -0.173 57.998 58.100 0.120 0.000 1.234 27 Y CB 1.170 39.668 38.460 0.064 0.000 1.219 27 Y HN 0.294 nan 8.280 nan 0.000 0.497 28 I N 2.550 123.353 120.570 0.388 0.000 2.406 28 I HA 0.189 4.371 4.170 0.020 0.000 0.290 28 I C 0.572 176.797 176.117 0.181 0.000 0.999 28 I CA -0.252 61.156 61.300 0.179 0.000 1.124 28 I CB 2.106 40.052 38.000 -0.090 0.000 1.289 28 I HN 0.784 nan 8.210 nan 0.000 0.441 29 T N 2.188 116.790 114.554 0.081 0.000 3.034 29 T HA 0.323 4.686 4.350 0.020 0.000 0.248 29 T C 0.764 175.494 174.700 0.050 0.000 1.040 29 T CA -0.003 62.133 62.100 0.059 0.000 1.107 29 T CB 0.360 69.231 68.868 0.006 0.000 0.932 29 T HN 0.374 nan 8.240 nan 0.000 0.474 30 R N 1.157 121.681 120.500 0.041 0.000 2.584 30 R HA 0.549 4.901 4.340 0.020 0.000 0.276 30 R C -1.540 174.815 176.300 0.093 0.000 1.046 30 R CA -0.357 55.787 56.100 0.073 0.000 0.906 30 R CB 1.980 32.343 30.300 0.105 0.000 1.215 30 R HN 0.399 nan 8.270 nan 0.000 0.449 31 E N 2.048 122.293 120.200 0.076 0.000 2.176 31 E HA 0.280 4.642 4.350 0.020 0.000 0.267 31 E C -0.554 176.097 176.600 0.085 0.000 0.893 31 E CA -0.757 55.683 56.400 0.067 0.000 0.761 31 E CB 2.226 31.921 29.700 -0.009 0.000 1.133 31 E HN 0.254 nan 8.360 nan 0.000 0.409 32 E N 2.818 123.083 120.200 0.107 0.000 2.222 32 E HA 0.191 4.553 4.350 0.020 0.000 0.267 32 E C -1.760 174.857 176.600 0.027 0.000 0.963 32 E CA -2.100 54.345 56.400 0.075 0.000 0.837 32 E CB 1.068 30.810 29.700 0.070 0.000 1.183 32 E HN 0.303 nan 8.360 nan 0.000 0.403 33 P HA -0.094 nan 4.420 nan 0.000 0.234 33 P C 0.951 178.245 177.300 -0.011 0.000 1.167 33 P CA 0.793 63.891 63.100 -0.004 0.000 0.763 33 P CB 0.187 31.886 31.700 -0.002 0.000 0.835 34 S N -1.349 114.352 115.700 0.002 0.000 2.522 34 S HA 0.193 4.675 4.470 0.020 0.000 0.227 34 S C 1.732 176.328 174.600 -0.007 0.000 0.986 34 S CA 0.721 58.942 58.200 0.035 0.000 0.929 34 S CB -1.125 62.124 63.200 0.081 0.000 0.769 34 S HN 0.303 nan 8.310 nan 0.000 0.529 35 G N -0.441 108.310 108.800 -0.081 0.000 2.176 35 G HA2 -0.222 3.750 3.960 0.020 0.000 0.232 35 G HA3 -0.222 3.750 3.960 0.020 0.000 0.232 35 G C -0.310 174.340 174.900 -0.417 0.000 0.986 35 G CA -0.153 44.794 45.100 -0.256 0.000 0.643 35 G HN 0.503 nan 8.290 nan 0.000 0.522 36 W N 0.833 122.055 121.300 -0.131 0.000 2.570 36 W HA 0.748 5.415 4.660 0.012 0.000 0.337 36 W C 0.311 176.883 176.519 0.088 0.000 1.067 36 W CA -0.621 56.675 57.345 -0.081 0.000 1.229 36 W CB 1.940 31.275 29.460 -0.209 0.000 1.355 36 W HN 0.118 nan 8.180 nan 0.000 0.555 37 S N 2.845 118.791 115.700 0.410 0.000 2.532 37 S HA 0.455 4.937 4.470 0.020 0.000 0.301 37 S C -1.198 173.605 174.600 0.338 0.000 1.083 37 S CA -0.758 57.625 58.200 0.306 0.000 1.025 37 S CB 1.212 64.423 63.200 0.018 0.000 1.056 37 S HN 0.354 nan 8.310 nan 0.000 0.494 38 L N 3.504 124.761 121.223 0.056 0.000 2.281 38 L HA 0.612 4.964 4.340 0.020 0.000 0.285 38 L C 0.375 177.148 176.870 -0.162 0.000 1.074 38 L CA 0.244 54.859 54.840 -0.375 0.000 0.817 38 L CB 0.079 41.775 42.059 -0.606 0.000 1.168 38 L HN 0.838 nan 8.230 nan 0.000 0.434 39 G N 4.671 113.389 108.800 -0.136 0.000 2.473 39 G HA2 0.563 4.535 3.960 0.020 0.000 0.321 39 G HA3 0.563 4.535 3.960 0.020 0.000 0.321 39 G C -1.401 173.487 174.900 -0.020 0.000 1.200 39 G CA -0.581 44.504 45.100 -0.024 0.000 0.963 39 G HN 0.615 nan 8.290 nan 0.000 0.483 40 K N 0.936 121.374 120.400 0.063 0.000 2.513 40 K HA 0.461 4.793 4.320 0.020 0.000 0.251 40 K C -0.425 176.249 176.600 0.123 0.000 0.939 40 K CA -0.742 55.590 56.287 0.076 0.000 0.793 40 K CB 1.714 34.263 32.500 0.080 0.000 1.241 40 K HN 0.402 nan 8.250 nan 0.000 0.431 41 L N 5.261 126.533 121.223 0.081 0.000 2.461 41 L HA 0.076 4.428 4.340 0.020 0.000 0.272 41 L C 1.564 178.500 176.870 0.111 0.000 1.197 41 L CA -0.268 54.612 54.840 0.068 0.000 0.836 41 L CB 0.347 42.432 42.059 0.044 0.000 1.105 41 L HN 0.730 nan 8.230 nan 0.000 0.477 42 L N 1.284 122.546 121.223 0.065 0.000 2.265 42 L HA -0.175 4.177 4.340 0.020 0.000 0.215 42 L C 1.705 178.654 176.870 0.131 0.000 1.117 42 L CA 0.900 55.807 54.840 0.111 0.000 0.782 42 L CB -0.525 41.521 42.059 -0.022 0.000 0.914 42 L HN 0.826 nan 8.230 nan 0.000 0.441 43 D N -0.451 119.994 120.400 0.075 0.000 2.340 43 D HA 0.008 4.660 4.640 0.020 0.000 0.220 43 D C 1.430 177.760 176.300 0.050 0.000 1.039 43 D CA 0.693 54.727 54.000 0.056 0.000 0.866 43 D CB 0.091 40.911 40.800 0.034 0.000 0.913 43 D HN 0.227 nan 8.370 nan 0.000 0.523 44 G N 0.659 109.496 108.800 0.062 0.000 2.166 44 G HA2 -0.377 3.595 3.960 0.020 0.000 0.260 44 G HA3 -0.377 3.595 3.960 0.020 0.000 0.260 44 G C 1.100 176.012 174.900 0.020 0.000 0.986 44 G CA 1.004 46.126 45.100 0.037 0.000 0.683 44 G HN 0.649 nan 8.290 nan 0.000 0.527 45 S N -1.458 114.255 115.700 0.023 0.000 2.496 45 S HA 0.360 4.842 4.470 0.020 0.000 0.224 45 S C 0.739 175.344 174.600 0.009 0.000 0.996 45 S CA 1.448 59.657 58.200 0.014 0.000 0.927 45 S CB 0.630 63.839 63.200 0.015 0.000 0.774 45 S HN 0.785 nan 8.310 nan 0.000 0.524 46 K N 0.591 120.997 120.400 0.011 0.000 2.562 46 K HA 0.357 4.689 4.320 0.020 0.000 0.267 46 K C -1.950 174.648 176.600 -0.003 0.000 0.938 46 K CA -0.495 55.794 56.287 0.003 0.000 0.840 46 K CB 1.797 34.304 32.500 0.012 0.000 1.390 46 K HN 0.415 nan 8.250 nan 0.000 0.428 47 E N 1.415 121.596 120.200 -0.031 0.000 2.408 47 E HA 0.815 5.177 4.350 0.020 0.000 0.275 47 E C -0.737 175.796 176.600 -0.112 0.000 0.935 47 E CA -1.095 55.265 56.400 -0.067 0.000 0.775 47 E CB 2.241 31.884 29.700 -0.095 0.000 1.277 47 E HN 0.705 nan 8.360 nan 0.000 0.455 48 G N 0.342 109.034 108.800 -0.180 0.000 2.322 48 G HA2 0.257 4.229 3.960 0.020 0.000 0.295 48 G HA3 0.257 4.229 3.960 0.020 0.000 0.295 48 G C -2.039 172.717 174.900 -0.240 0.000 1.369 48 G CA -1.129 43.830 45.100 -0.236 0.000 0.821 48 G HN 0.425 nan 8.290 nan 0.000 0.536 49 W N 0.430 121.752 121.300 0.038 0.000 2.272 49 W HA 0.524 5.196 4.660 0.020 0.000 0.318 49 W C 0.653 177.299 176.519 0.211 0.000 1.255 49 W CA -0.217 57.170 57.345 0.071 0.000 1.200 49 W CB 1.606 30.973 29.460 -0.155 0.000 1.170 49 W HN 0.520 nan 8.180 nan 0.000 0.549 50 V N 1.245 121.415 119.914 0.427 0.000 2.962 50 V HA 0.671 4.803 4.120 0.020 0.000 0.313 50 V C -2.790 173.152 176.094 -0.253 0.000 1.099 50 V CA -3.660 58.598 62.300 -0.069 0.000 0.971 50 V CB 1.865 33.616 31.823 -0.121 0.000 1.028 50 V HN 0.272 nan 8.190 nan 0.000 0.430 51 P HA 0.283 nan 4.420 nan 0.000 0.271 51 P C 0.859 177.848 177.300 -0.518 0.000 1.226 51 P CA 0.222 62.701 63.100 -1.034 0.000 0.765 51 P CB 0.845 31.627 31.700 -1.530 0.000 0.835 52 T N 2.602 116.938 114.554 -0.364 0.000 2.699 52 T HA -0.223 4.139 4.350 0.020 0.000 0.268 52 T C 1.764 176.393 174.700 -0.118 0.000 1.036 52 T CA 2.101 64.078 62.100 -0.205 0.000 1.147 52 T CB -0.528 68.240 68.868 -0.167 0.000 0.862 52 T HN 0.458 nan 8.240 nan 0.000 0.446 53 A N 0.072 122.831 122.820 -0.102 0.000 2.121 53 A HA -0.032 4.300 4.320 0.020 0.000 0.218 53 A C 1.669 179.391 177.584 0.230 0.000 1.154 53 A CA 0.953 53.013 52.037 0.038 0.000 0.679 53 A CB -0.685 18.320 19.000 0.009 0.000 0.795 53 A HN 0.541 nan 8.150 nan 0.000 0.458 54 Y N -1.046 119.223 120.300 -0.051 0.000 2.523 54 Y HA 0.212 4.770 4.550 0.012 0.000 0.279 54 Y C 0.696 176.663 175.900 0.112 0.000 1.139 54 Y CA -0.286 57.880 58.100 0.110 0.000 1.296 54 Y CB -0.012 38.475 38.460 0.045 0.000 1.045 54 Y HN 0.155 nan 8.280 nan 0.000 0.538 55 M N 1.681 121.393 119.600 0.186 0.000 2.180 55 M HA 0.266 4.758 4.480 0.020 0.000 0.350 55 M C -0.143 176.278 176.300 0.202 0.000 1.125 55 M CA -0.644 54.743 55.300 0.144 0.000 1.031 55 M CB 1.198 33.789 32.600 -0.016 0.000 1.623 55 M HN 0.113 nan 8.290 nan 0.000 0.451 56 K N 2.752 123.297 120.400 0.242 0.000 2.203 56 K HA 0.785 5.117 4.320 0.020 0.000 0.251 56 K C -2.945 173.828 176.600 0.289 0.000 0.944 56 K CA -1.818 54.608 56.287 0.232 0.000 0.829 56 K CB 1.204 33.773 32.500 0.115 0.000 1.125 56 K HN 0.184 nan 8.250 nan 0.000 0.430 57 P HA -0.063 nan 4.420 nan 0.000 0.264 57 P C -1.154 176.129 177.300 -0.028 0.000 1.183 57 P CA 0.403 63.488 63.100 -0.024 0.000 0.763 57 P CB 0.282 31.971 31.700 -0.019 0.000 0.807 58 H N 0.000 118.925 119.070 -0.242 0.000 2.539 58 H HA 0.000 4.573 4.556 0.028 0.000 0.296 58 H CA 0.000 55.950 56.048 -0.163 0.000 1.023 58 H CB 0.000 29.674 29.762 -0.146 0.000 1.292 58 H HN 0.000 nan 8.280 nan 0.000 0.496