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 1zuy_1_B DATA FIRST_RESID 2 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.829 177.300 -0.785 0.000 1.155 2 P CA 0.000 62.736 63.100 -0.607 0.000 0.800 2 P CB 0.000 31.458 31.700 -0.404 0.000 0.726 3 M N 0.498 119.737 119.600 -0.602 0.000 2.300 3 M HA 0.618 5.099 4.480 0.002 0.000 0.348 3 M C -1.293 174.700 176.300 -0.512 0.000 1.151 3 M CA -0.187 54.900 55.300 -0.354 0.000 1.046 3 M CB 0.689 33.240 32.600 -0.083 0.000 1.647 3 M HN 0.270 nan 8.290 nan 0.000 0.451 4 F N 0.617 120.543 119.950 -0.041 0.000 2.629 4 F HA 0.485 5.012 4.527 0.001 0.000 0.316 4 F C -0.276 175.512 175.800 -0.020 0.000 1.081 4 F CA -0.813 57.191 58.000 0.008 0.000 0.954 4 F CB 1.758 40.752 39.000 -0.011 0.000 1.337 4 F HN 0.403 nan 8.300 nan 0.000 0.474 5 E N 1.035 121.380 120.200 0.242 0.000 2.212 5 E HA 0.720 5.071 4.350 0.002 0.000 0.268 5 E C -1.217 175.471 176.600 0.146 0.000 0.902 5 E CA -1.034 55.440 56.400 0.122 0.000 0.779 5 E CB 1.845 31.645 29.700 0.167 0.000 1.172 5 E HN 0.741 nan 8.360 nan 0.000 0.409 6 A N 2.789 125.672 122.820 0.105 0.000 2.454 6 A HA 0.441 4.762 4.320 0.002 0.000 0.260 6 A C 0.556 178.176 177.584 0.060 0.000 1.106 6 A CA 0.560 52.666 52.037 0.115 0.000 0.780 6 A CB 0.648 19.720 19.000 0.121 0.000 1.044 6 A HN 0.716 nan 8.150 nan 0.000 0.498 7 A N 2.461 125.321 122.820 0.067 0.000 2.267 7 A HA 0.522 4.843 4.320 0.002 0.000 0.213 7 A C -0.002 177.338 177.584 -0.407 0.000 1.192 7 A CA 0.568 52.542 52.037 -0.105 0.000 0.851 7 A CB 0.096 19.075 19.000 -0.036 0.000 0.881 7 A HN 0.760 nan 8.150 nan 0.000 0.494 8 Y N -0.855 119.244 120.300 -0.336 0.000 2.588 8 Y HA 0.413 4.963 4.550 0.001 0.000 0.343 8 Y C -0.867 174.849 175.900 -0.308 0.000 1.065 8 Y CA -1.882 55.921 58.100 -0.495 0.000 1.038 8 Y CB 0.896 38.632 38.460 -1.207 0.000 1.297 8 Y HN -0.021 nan 8.280 nan 0.000 0.467 9 D N 1.276 121.675 120.400 -0.002 0.000 2.382 9 D HA 0.128 4.769 4.640 0.002 0.000 0.245 9 D C -1.063 175.395 176.300 0.263 0.000 1.120 9 D CA 0.497 54.559 54.000 0.105 0.000 0.890 9 D CB 0.728 41.575 40.800 0.079 0.000 1.201 9 D HN 0.363 nan 8.370 nan 0.000 0.433 10 F N 3.770 123.821 119.950 0.168 0.000 2.691 10 F HA 0.308 4.837 4.527 0.002 0.000 0.371 10 F C -2.099 173.804 175.800 0.170 0.000 1.159 10 F CA -2.446 55.711 58.000 0.260 0.000 1.174 10 F CB 1.534 40.740 39.000 0.342 0.000 1.419 10 F HN 0.061 nan 8.300 nan 0.000 0.514 11 P HA 0.154 nan 4.420 nan 0.000 0.221 11 P C 0.825 177.835 177.300 -0.482 0.000 1.150 11 P CA 1.644 64.598 63.100 -0.244 0.000 0.800 11 P CB 0.091 31.732 31.700 -0.099 0.000 0.787 12 G N -0.094 108.207 108.800 -0.832 0.000 2.681 12 G HA2 -0.166 3.795 3.960 0.002 0.000 0.220 12 G HA3 -0.166 3.795 3.960 0.002 0.000 0.220 12 G C 0.664 175.440 174.900 -0.207 0.000 1.353 12 G CA 0.227 44.913 45.100 -0.690 0.000 0.872 12 G HN 0.354 nan 8.290 nan 0.000 0.557 13 S N -1.634 114.014 115.700 -0.087 0.000 2.540 13 S HA 0.496 4.967 4.470 0.002 0.000 0.222 13 S C 2.035 176.621 174.600 -0.025 0.000 1.008 13 S CA 1.231 59.418 58.200 -0.021 0.000 0.939 13 S CB 1.039 64.254 63.200 0.025 0.000 0.865 13 S HN 2.909 nan 8.310 nan 0.000 0.499 14 G N 1.384 110.161 108.800 -0.038 0.000 2.213 14 G HA2 -0.256 3.705 3.960 0.002 0.000 0.226 14 G HA3 -0.256 3.705 3.960 0.002 0.000 0.226 14 G C 0.172 175.067 174.900 -0.009 0.000 0.992 14 G CA 0.052 45.139 45.100 -0.022 0.000 0.632 14 G HN 0.950 nan 8.290 nan 0.000 0.511 15 S N 1.955 117.653 115.700 -0.004 0.000 2.552 15 S HA 0.406 4.877 4.470 0.002 0.000 0.289 15 S C 0.009 174.618 174.600 0.015 0.000 1.304 15 S CA 0.030 58.230 58.200 -0.001 0.000 1.063 15 S CB 1.202 64.396 63.200 -0.011 0.000 0.848 15 S HN 0.223 nan 8.310 nan 0.000 0.499 16 P HA -0.027 nan 4.420 nan 0.000 0.230 16 P C 1.192 178.524 177.300 0.053 0.000 1.158 16 P CA 0.767 63.883 63.100 0.028 0.000 0.769 16 P CB -0.209 31.502 31.700 0.018 0.000 0.807 17 S N -1.669 114.065 115.700 0.057 0.000 2.461 17 S HA -0.000 4.470 4.470 0.002 0.000 0.228 17 S C 0.830 175.551 174.600 0.202 0.000 1.005 17 S CA -0.002 58.273 58.200 0.127 0.000 0.942 17 S CB -0.658 62.577 63.200 0.059 0.000 0.776 17 S HN 0.172 nan 8.310 nan 0.000 0.514 18 E N 0.465 120.762 120.200 0.161 0.000 2.318 18 E HA 0.457 4.808 4.350 0.002 0.000 0.265 18 E C -1.262 175.490 176.600 0.252 0.000 1.069 18 E CA -0.643 55.927 56.400 0.283 0.000 0.893 18 E CB 0.978 30.849 29.700 0.286 0.000 1.076 18 E HN 0.192 nan 8.360 nan 0.000 0.414 19 L N 4.038 125.480 121.223 0.364 0.000 2.337 19 L HA 0.368 4.709 4.340 0.002 0.000 0.269 19 L C -2.638 174.444 176.870 0.353 0.000 1.018 19 L CA -2.198 52.802 54.840 0.266 0.000 0.876 19 L CB 0.871 43.051 42.059 0.201 0.000 1.236 19 L HN 0.236 nan 8.230 nan 0.000 0.436 20 P HA 0.213 nan 4.420 nan 0.000 0.265 20 P C -1.137 176.274 177.300 0.185 0.000 1.193 20 P CA 0.289 63.438 63.100 0.082 0.000 0.765 20 P CB 0.570 32.254 31.700 -0.027 0.000 0.823 21 L N 2.841 124.215 121.223 0.251 0.000 2.370 21 L HA 0.536 4.877 4.340 0.002 0.000 0.266 21 L C 0.158 177.127 176.870 0.165 0.000 1.002 21 L CA -1.095 53.882 54.840 0.228 0.000 0.818 21 L CB 1.976 44.218 42.059 0.305 0.000 1.325 21 L HN 0.099 nan 8.230 nan 0.000 0.418 22 K N 1.692 122.157 120.400 0.108 0.000 2.138 22 K HA 0.331 4.652 4.320 0.002 0.000 0.263 22 K C -0.574 176.063 176.600 0.062 0.000 0.965 22 K CA -0.886 55.445 56.287 0.073 0.000 0.868 22 K CB 1.951 34.477 32.500 0.045 0.000 1.083 22 K HN 0.425 nan 8.250 nan 0.000 0.443 23 K N 0.247 120.667 120.400 0.033 0.000 2.530 23 K HA -0.028 4.293 4.320 0.002 0.000 0.280 23 K C 0.796 177.400 176.600 0.007 0.000 1.004 23 K CA 1.616 57.903 56.287 -0.001 0.000 1.071 23 K CB -0.125 32.345 32.500 -0.050 0.000 0.876 23 K HN 0.792 nan 8.250 nan 0.000 0.487 24 G N 3.048 111.856 108.800 0.012 0.000 2.234 24 G HA2 -0.216 3.745 3.960 0.002 0.000 0.235 24 G HA3 -0.216 3.745 3.960 0.002 0.000 0.235 24 G C -0.470 174.440 174.900 0.016 0.000 0.997 24 G CA 0.098 45.209 45.100 0.019 0.000 0.623 24 G HN 0.732 nan 8.290 nan 0.000 0.514 25 D N 0.956 121.371 120.400 0.025 0.000 2.458 25 D HA 0.403 5.044 4.640 0.002 0.000 0.243 25 D C 0.688 176.983 176.300 -0.009 0.000 1.146 25 D CA 0.293 54.305 54.000 0.019 0.000 0.877 25 D CB 1.587 42.418 40.800 0.052 0.000 1.176 25 D HN 0.250 nan 8.370 nan 0.000 0.461 26 V N 4.315 124.189 119.914 -0.067 0.000 2.439 26 V HA 0.393 4.514 4.120 0.002 0.000 0.282 26 V C 0.457 176.530 176.094 -0.035 0.000 1.039 26 V CA -0.633 61.579 62.300 -0.147 0.000 0.913 26 V CB 1.196 32.802 31.823 -0.362 0.000 0.983 26 V HN 0.380 nan 8.190 nan 0.000 0.460 27 I N 2.439 123.022 120.570 0.022 0.000 3.074 27 I HA 0.551 4.722 4.170 0.002 0.000 0.310 27 I C -1.681 174.520 176.117 0.141 0.000 1.153 27 I CA -1.419 59.935 61.300 0.091 0.000 0.993 27 I CB 2.074 40.136 38.000 0.102 0.000 1.237 27 I HN 0.602 nan 8.210 nan 0.000 0.443 28 Y N 3.911 124.242 120.300 0.050 0.000 2.353 28 Y HA 0.583 5.134 4.550 0.002 0.000 0.340 28 Y C -0.377 175.573 175.900 0.083 0.000 0.972 28 Y CA -0.707 57.432 58.100 0.065 0.000 1.157 28 Y CB 0.927 39.401 38.460 0.023 0.000 1.157 28 Y HN 0.374 nan 8.280 nan 0.000 0.495 29 I N 6.042 126.562 120.570 -0.083 0.000 2.342 29 I HA 0.105 4.276 4.170 0.002 0.000 0.291 29 I C 1.147 177.261 176.117 -0.005 0.000 1.010 29 I CA -0.020 61.288 61.300 0.014 0.000 1.308 29 I CB 1.366 39.413 38.000 0.079 0.000 1.400 29 I HN 0.815 nan 8.210 nan 0.000 0.488 30 T N 3.868 118.464 114.554 0.070 0.000 2.990 30 T HA 0.304 4.655 4.350 0.002 0.000 0.249 30 T C 0.774 175.504 174.700 0.050 0.000 1.039 30 T CA -0.053 62.116 62.100 0.114 0.000 1.036 30 T CB 0.520 69.454 68.868 0.109 0.000 0.994 30 T HN 0.570 nan 8.240 nan 0.000 0.489 31 R N 0.485 120.985 120.500 -0.001 0.000 2.668 31 R HA 0.630 4.971 4.340 0.002 0.000 0.272 31 R C -1.635 174.717 176.300 0.086 0.000 1.019 31 R CA -0.693 55.435 56.100 0.047 0.000 0.894 31 R CB 2.244 32.580 30.300 0.059 0.000 1.228 31 R HN 0.351 nan 8.270 nan 0.000 0.460 32 E N 2.325 122.601 120.200 0.126 0.000 2.241 32 E HA 0.200 4.551 4.350 0.002 0.000 0.263 32 E C -1.083 175.609 176.600 0.153 0.000 0.882 32 E CA -0.581 55.895 56.400 0.127 0.000 0.769 32 E CB 1.515 31.237 29.700 0.037 0.000 1.185 32 E HN 0.367 nan 8.360 nan 0.000 0.415 33 E N 4.238 124.555 120.200 0.195 0.000 2.195 33 E HA 0.237 4.588 4.350 0.002 0.000 0.271 33 E C -1.971 174.669 176.600 0.067 0.000 0.923 33 E CA -2.284 54.197 56.400 0.135 0.000 0.790 33 E CB 1.699 31.478 29.700 0.131 0.000 1.155 33 E HN 0.430 nan 8.360 nan 0.000 0.402 34 P HA -0.123 nan 4.420 nan 0.000 0.228 34 P C 1.097 178.395 177.300 -0.003 0.000 1.151 34 P CA 0.937 64.041 63.100 0.007 0.000 0.770 34 P CB 0.152 31.854 31.700 0.003 0.000 0.786 35 S N -1.520 114.192 115.700 0.019 0.000 2.507 35 S HA 0.094 4.565 4.470 0.002 0.000 0.235 35 S C 1.714 176.318 174.600 0.006 0.000 0.988 35 S CA 0.822 59.050 58.200 0.047 0.000 0.944 35 S CB -1.316 61.952 63.200 0.114 0.000 0.762 35 S HN 0.310 nan 8.310 nan 0.000 0.526 36 G N -0.690 108.075 108.800 -0.058 0.000 2.159 36 G HA2 -0.211 3.750 3.960 0.002 0.000 0.227 36 G HA3 -0.211 3.750 3.960 0.002 0.000 0.227 36 G C -0.324 174.341 174.900 -0.391 0.000 0.986 36 G CA -0.223 44.729 45.100 -0.248 0.000 0.651 36 G HN 0.497 nan 8.290 nan 0.000 0.523 37 W N 0.638 121.886 121.300 -0.086 0.000 2.627 37 W HA 0.757 5.417 4.660 0.001 0.000 0.339 37 W C 0.306 176.948 176.519 0.204 0.000 1.058 37 W CA -0.649 56.704 57.345 0.014 0.000 1.223 37 W CB 2.033 31.478 29.460 -0.025 0.000 1.389 37 W HN 0.125 nan 8.180 nan 0.000 0.541 38 S N 2.054 118.036 115.700 0.470 0.000 2.513 38 S HA 0.556 5.027 4.470 0.002 0.000 0.299 38 S C -1.541 173.131 174.600 0.120 0.000 1.087 38 S CA -0.705 57.653 58.200 0.264 0.000 1.012 38 S CB 1.393 64.579 63.200 -0.024 0.000 1.044 38 S HN 0.347 nan 8.310 nan 0.000 0.485 39 L N 3.081 124.104 121.223 -0.334 0.000 2.264 39 L HA 0.800 5.141 4.340 0.002 0.000 0.289 39 L C 0.252 176.933 176.870 -0.315 0.000 1.044 39 L CA 0.392 54.760 54.840 -0.785 0.000 0.807 39 L CB 0.389 41.695 42.059 -1.256 0.000 1.192 39 L HN 0.759 nan 8.230 nan 0.000 0.425 40 G N 4.283 112.955 108.800 -0.213 0.000 2.658 40 G HA2 0.666 4.627 3.960 0.002 0.000 0.292 40 G HA3 0.666 4.627 3.960 0.002 0.000 0.292 40 G C -1.693 173.195 174.900 -0.020 0.000 1.320 40 G CA -0.795 44.277 45.100 -0.047 0.000 0.933 40 G HN 0.518 nan 8.290 nan 0.000 0.476 41 K N 1.318 121.753 120.400 0.058 0.000 2.545 41 K HA 0.348 4.669 4.320 0.002 0.000 0.252 41 K C 0.073 176.720 176.600 0.078 0.000 0.948 41 K CA -0.709 55.607 56.287 0.049 0.000 0.827 41 K CB 2.208 34.726 32.500 0.031 0.000 1.128 41 K HN 0.712 nan 8.250 nan 0.000 0.429 42 L N 1.040 122.299 121.223 0.060 0.000 2.525 42 L HA 0.078 4.418 4.340 0.002 0.000 0.278 42 L C 0.703 177.597 176.870 0.040 0.000 1.218 42 L CA -0.382 54.491 54.840 0.054 0.000 0.878 42 L CB 0.066 42.154 42.059 0.049 0.000 1.127 42 L HN 0.672 nan 8.230 nan 0.000 0.492 43 L N 1.622 122.866 121.223 0.036 0.000 2.549 43 L HA -0.144 4.197 4.340 0.002 0.000 0.230 43 L C 1.571 178.443 176.870 0.002 0.000 1.162 43 L CA 0.870 55.726 54.840 0.026 0.000 0.834 43 L CB -0.783 41.292 42.059 0.027 0.000 0.947 43 L HN 0.829 nan 8.230 nan 0.000 0.452 44 D N -0.607 119.794 120.400 0.002 0.000 2.363 44 D HA 0.006 4.647 4.640 0.002 0.000 0.220 44 D C 1.652 177.944 176.300 -0.014 0.000 0.994 44 D CA 0.871 54.868 54.000 -0.005 0.000 0.890 44 D CB 0.039 40.839 40.800 -0.000 0.000 0.906 44 D HN 0.246 nan 8.370 nan 0.000 0.530 45 G N -0.091 108.698 108.800 -0.018 0.000 2.234 45 G HA2 -0.322 3.639 3.960 0.002 0.000 0.235 45 G HA3 -0.322 3.639 3.960 0.002 0.000 0.235 45 G C 0.732 175.623 174.900 -0.016 0.000 0.997 45 G CA 0.427 45.511 45.100 -0.026 0.000 0.623 45 G HN 0.775 nan 8.290 nan 0.000 0.514 46 S N 0.794 116.490 115.700 -0.007 0.000 2.632 46 S HA 0.503 4.974 4.470 0.002 0.000 0.254 46 S C 0.597 175.198 174.600 0.002 0.000 1.291 46 S CA 0.595 58.794 58.200 -0.001 0.000 0.974 46 S CB 0.409 63.611 63.200 0.003 0.000 1.016 46 S HN 0.978 nan 8.310 nan 0.000 0.579 47 K N 0.944 121.348 120.400 0.007 0.000 2.391 47 K HA -0.212 4.109 4.320 0.002 0.000 0.246 47 K C -0.026 176.578 176.600 0.006 0.000 1.053 47 K CA 1.114 57.408 56.287 0.012 0.000 1.119 47 K CB -0.984 31.530 32.500 0.025 0.000 0.738 47 K HN 0.900 nan 8.250 nan 0.000 0.458 48 E N 0.614 120.810 120.200 -0.008 0.000 2.256 48 E HA 0.702 5.053 4.350 0.002 0.000 0.267 48 E C -0.130 176.442 176.600 -0.047 0.000 0.892 48 E CA -0.586 55.790 56.400 -0.040 0.000 0.775 48 E CB 1.796 31.456 29.700 -0.066 0.000 1.207 48 E HN 0.679 nan 8.360 nan 0.000 0.420 49 G N 2.144 110.886 108.800 -0.096 0.000 2.342 49 G HA2 0.245 4.206 3.960 0.002 0.000 0.297 49 G HA3 0.245 4.206 3.960 0.002 0.000 0.297 49 G C -2.086 172.733 174.900 -0.134 0.000 1.313 49 G CA -1.052 43.994 45.100 -0.089 0.000 0.830 49 G HN 0.450 nan 8.290 nan 0.000 0.506 50 W N 0.310 121.665 121.300 0.092 0.000 2.376 50 W HA 0.593 5.253 4.660 0.001 0.000 0.322 50 W C 0.495 177.196 176.519 0.304 0.000 1.160 50 W CA -0.278 57.150 57.345 0.138 0.000 1.218 50 W CB 1.801 31.229 29.460 -0.053 0.000 1.205 50 W HN 0.522 nan 8.180 nan 0.000 0.559 51 V N 0.610 120.817 119.914 0.489 0.000 3.078 51 V HA 0.675 4.796 4.120 0.002 0.000 0.311 51 V C -2.833 173.126 176.094 -0.225 0.000 1.138 51 V CA -3.657 58.661 62.300 0.031 0.000 1.007 51 V CB 1.799 33.618 31.823 -0.008 0.000 1.045 51 V HN 0.282 nan 8.190 nan 0.000 0.432 52 P HA 0.245 nan 4.420 nan 0.000 0.267 52 P C 0.906 177.852 177.300 -0.590 0.000 1.209 52 P CA 0.307 62.775 63.100 -1.055 0.000 0.763 52 P CB 0.689 31.474 31.700 -1.524 0.000 0.816 53 T N 2.577 116.856 114.554 -0.460 0.000 2.737 53 T HA -0.242 4.109 4.350 0.002 0.000 0.269 53 T C 1.825 176.357 174.700 -0.280 0.000 1.040 53 T CA 1.971 63.879 62.100 -0.319 0.000 1.142 53 T CB -0.566 68.155 68.868 -0.244 0.000 0.861 53 T HN 0.453 nan 8.240 nan 0.000 0.456 54 A N 0.610 123.226 122.820 -0.339 0.000 2.032 54 A HA -0.139 4.182 4.320 0.002 0.000 0.221 54 A C 1.763 179.372 177.584 0.042 0.000 1.165 54 A CA 1.366 53.275 52.037 -0.213 0.000 0.645 54 A CB -0.747 18.034 19.000 -0.365 0.000 0.807 54 A HN 0.562 nan 8.150 nan 0.000 0.453 55 Y N -1.345 118.838 120.300 -0.196 0.000 2.466 55 Y HA 0.267 4.818 4.550 0.001 0.000 0.272 55 Y C 0.667 176.585 175.900 0.029 0.000 1.169 55 Y CA -0.531 57.560 58.100 -0.016 0.000 1.285 55 Y CB -0.112 38.304 38.460 -0.074 0.000 1.078 55 Y HN 0.169 nan 8.280 nan 0.000 0.523 56 M N 2.041 121.674 119.600 0.056 0.000 2.084 56 M HA 0.202 4.683 4.480 0.002 0.000 0.351 56 M C 0.184 176.544 176.300 0.100 0.000 1.240 56 M CA -0.142 55.134 55.300 -0.040 0.000 1.083 56 M CB 0.810 33.092 32.600 -0.530 0.000 1.593 56 M HN 0.105 nan 8.290 nan 0.000 0.463 57 K N 4.337 124.888 120.400 0.252 0.000 2.207 57 K HA 0.692 5.013 4.320 0.002 0.000 0.255 57 K C -2.946 173.894 176.600 0.400 0.000 0.941 57 K CA -1.704 54.752 56.287 0.282 0.000 0.825 57 K CB 1.589 34.187 32.500 0.162 0.000 1.119 57 K HN 0.174 nan 8.250 nan 0.000 0.430 58 P HA -0.074 nan 4.420 nan 0.000 0.263 58 P C -1.170 176.167 177.300 0.062 0.000 1.175 58 P CA 0.555 63.703 63.100 0.080 0.000 0.761 58 P CB 0.210 31.930 31.700 0.033 0.000 0.794 59 H N 0.000 118.978 119.070 -0.153 0.000 2.539 59 H HA 0.000 4.557 4.556 0.001 0.000 0.296 59 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 59 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 59 H HN 0.000 nan 8.280 nan 0.000 0.496