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 3ej7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIH 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 0.000 177.410 177.300 0.183 0.000 1.155 1 P CA 0.000 63.159 63.100 0.098 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 F N 1.570 121.518 119.950 -0.005 0.000 2.499 2 F HA 0.615 5.141 4.527 -0.000 0.000 0.333 2 F C -1.157 174.637 175.800 -0.011 0.000 1.138 2 F CA -1.315 56.680 58.000 -0.008 0.000 0.945 2 F CB 0.739 39.736 39.000 -0.005 0.000 1.181 2 F HN 0.153 nan 8.300 nan 0.000 0.435 3 I N 5.194 125.561 120.570 -0.339 0.000 2.354 3 I HA 0.358 4.529 4.170 0.002 0.000 0.292 3 I C -0.580 175.133 176.117 -0.672 0.000 0.989 3 I CA -0.482 60.556 61.300 -0.436 0.000 1.188 3 I CB 1.757 39.648 38.000 -0.182 0.000 1.342 3 I HN 0.578 nan 8.210 nan 0.000 0.457 4 E N 6.116 125.893 120.200 -0.704 0.000 2.176 4 E HA 0.470 4.821 4.350 0.002 0.000 0.267 4 E C -1.760 174.597 176.600 -0.405 0.000 0.893 4 E CA -0.635 55.412 56.400 -0.590 0.000 0.761 4 E CB 1.884 31.215 29.700 -0.615 0.000 1.133 4 E HN 0.724 nan 8.360 nan 0.000 0.409 5 C N 6.111 125.191 119.300 -0.366 0.000 2.369 5 C HA 0.499 4.960 4.460 0.002 0.000 0.322 5 C C -1.112 173.708 174.990 -0.283 0.000 1.258 5 C CA -0.470 58.397 59.018 -0.251 0.000 1.487 5 C CB 0.302 27.962 27.740 -0.134 0.000 2.165 5 C HN 0.777 nan 8.230 nan 0.000 0.483 6 H N 6.488 125.581 119.070 0.037 0.000 2.551 6 H HA 0.566 5.123 4.556 0.002 0.000 0.321 6 H C -0.065 175.326 175.328 0.105 0.000 1.028 6 H CA 0.142 56.270 56.048 0.133 0.000 1.215 6 H CB 1.298 31.125 29.762 0.108 0.000 1.414 6 H HN 0.827 nan 8.280 nan 0.000 0.480 7 I N -0.591 120.110 120.570 0.218 0.000 3.108 7 I HA 0.790 4.961 4.170 0.002 0.000 0.312 7 I C -0.091 176.102 176.117 0.126 0.000 1.095 7 I CA -1.478 59.895 61.300 0.121 0.000 1.000 7 I CB 1.866 39.894 38.000 0.047 0.000 1.229 7 I HN 0.415 nan 8.210 nan 0.000 0.454 8 A N 1.759 124.616 122.820 0.062 0.000 2.407 8 A HA 0.417 4.738 4.320 0.002 0.000 0.248 8 A C 0.449 178.040 177.584 0.012 0.000 1.082 8 A CA 0.020 52.076 52.037 0.033 0.000 0.785 8 A CB 0.208 19.201 19.000 -0.011 0.000 1.020 8 A HN 0.846 nan 8.150 nan 0.000 0.489 9 T N 0.308 114.862 114.554 -0.000 0.000 2.939 9 T HA 0.400 4.751 4.350 0.002 0.000 0.319 9 T C 1.370 176.064 174.700 -0.009 0.000 1.082 9 T CA 1.723 63.815 62.100 -0.013 0.000 1.133 9 T CB 0.165 69.023 68.868 -0.016 0.000 1.019 9 T HN 2.112 nan 8.240 nan 0.000 0.548 10 G N 2.744 111.540 108.800 -0.008 0.000 2.672 10 G HA2 -0.053 3.908 3.960 0.002 0.000 0.197 10 G HA3 -0.053 3.908 3.960 0.002 0.000 0.197 10 G C -0.443 174.455 174.900 -0.003 0.000 0.995 10 G CA -0.392 44.706 45.100 -0.003 0.000 0.754 10 G HN 0.707 nan 8.290 nan 0.000 0.505 11 L N 2.715 123.935 121.223 -0.005 0.000 2.418 11 L HA 0.668 5.009 4.340 0.002 0.000 0.265 11 L C 1.503 178.369 176.870 -0.006 0.000 1.143 11 L CA -0.263 54.575 54.840 -0.005 0.000 0.809 11 L CB 1.259 43.315 42.059 -0.006 0.000 1.124 11 L HN 0.488 nan 8.230 nan 0.000 0.456 12 S N 0.886 116.584 115.700 -0.004 0.000 2.589 12 S HA 0.138 4.609 4.470 0.002 0.000 0.265 12 S C 1.208 175.805 174.600 -0.006 0.000 1.342 12 S CA -0.040 58.158 58.200 -0.005 0.000 1.005 12 S CB 0.820 64.018 63.200 -0.003 0.000 0.909 12 S HN 0.522 nan 8.310 nan 0.000 0.555 13 V N 1.774 121.684 119.914 -0.006 0.000 2.343 13 V HA -0.090 4.031 4.120 0.002 0.000 0.247 13 V C 2.599 178.689 176.094 -0.006 0.000 1.051 13 V CA 2.526 64.822 62.300 -0.007 0.000 1.036 13 V CB -1.485 30.334 31.823 -0.007 0.000 0.654 13 V HN 1.058 nan 8.190 nan 0.000 0.451 14 A N 0.398 123.215 122.820 -0.005 0.000 1.865 14 A HA -0.289 4.032 4.320 0.002 0.000 0.217 14 A C 2.301 179.882 177.584 -0.004 0.000 1.191 14 A CA 2.345 54.380 52.037 -0.004 0.000 0.623 14 A CB -0.805 18.194 19.000 -0.003 0.000 0.826 14 A HN 0.589 nan 8.150 nan 0.000 0.444 15 R N 0.079 120.576 120.500 -0.004 0.000 2.091 15 R HA -0.116 4.225 4.340 0.002 0.000 0.238 15 R C 2.092 178.389 176.300 -0.006 0.000 1.136 15 R CA 2.208 58.305 56.100 -0.005 0.000 0.959 15 R CB -0.386 29.912 30.300 -0.004 0.000 0.856 15 R HN 0.589 nan 8.270 nan 0.000 0.437 16 K N -0.309 120.086 120.400 -0.008 0.000 2.097 16 K HA -0.140 4.182 4.320 0.002 0.000 0.206 16 K C 2.247 178.842 176.600 -0.010 0.000 1.049 16 K CA 1.629 57.910 56.287 -0.011 0.000 0.933 16 K CB -0.054 32.438 32.500 -0.013 0.000 0.717 16 K HN 0.339 nan 8.250 nan 0.000 0.442 17 Q N 0.244 120.040 119.800 -0.007 0.000 2.119 17 Q HA -0.202 4.140 4.340 0.002 0.000 0.201 17 Q C 2.153 178.149 176.000 -0.005 0.000 0.972 17 Q CA 1.165 56.965 55.803 -0.006 0.000 0.847 17 Q CB 0.063 28.798 28.738 -0.004 0.000 0.903 17 Q HN 0.182 nan 8.270 nan 0.000 0.433 18 Q N 0.882 120.679 119.800 -0.005 0.000 2.079 18 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 18 Q C 1.844 177.840 176.000 -0.006 0.000 0.974 18 Q CA 0.996 56.797 55.803 -0.005 0.000 0.840 18 Q CB -0.346 28.390 28.738 -0.004 0.000 0.898 18 Q HN 0.305 nan 8.270 nan 0.000 0.430 19 L N -0.076 121.142 121.223 -0.008 0.000 2.012 19 L HA -0.136 4.206 4.340 0.002 0.000 0.210 19 L C 2.010 178.873 176.870 -0.012 0.000 1.073 19 L CA 1.785 56.618 54.840 -0.011 0.000 0.748 19 L CB -0.657 41.395 42.059 -0.013 0.000 0.891 19 L HN 0.373 nan 8.230 nan 0.000 0.431 20 I N -0.950 119.614 120.570 -0.011 0.000 2.202 20 I HA -0.304 3.867 4.170 0.002 0.000 0.242 20 I C 2.717 178.831 176.117 -0.006 0.000 1.091 20 I CA 1.349 62.644 61.300 -0.009 0.000 1.368 20 I CB -0.329 37.668 38.000 -0.005 0.000 1.058 20 I HN 0.267 nan 8.210 nan 0.000 0.410 21 R N 0.923 121.421 120.500 -0.004 0.000 2.096 21 R HA -0.230 4.111 4.340 0.002 0.000 0.240 21 R C 1.870 178.168 176.300 -0.003 0.000 1.139 21 R CA 2.173 58.272 56.100 -0.002 0.000 0.952 21 R CB -0.161 30.137 30.300 -0.002 0.000 0.854 21 R HN 0.335 nan 8.270 nan 0.000 0.436 22 D N -0.698 119.699 120.400 -0.006 0.000 2.183 22 D HA -0.090 4.551 4.640 0.002 0.000 0.203 22 D C 1.895 178.190 176.300 -0.008 0.000 0.969 22 D CA 0.868 54.864 54.000 -0.006 0.000 0.842 22 D CB -0.044 40.752 40.800 -0.007 0.000 0.957 22 D HN 0.080 nan 8.370 nan 0.000 0.484 23 V N 1.367 121.274 119.914 -0.012 0.000 2.287 23 V HA -0.239 3.882 4.120 0.002 0.000 0.248 23 V C 2.532 178.620 176.094 -0.010 0.000 1.053 23 V CA 1.211 63.502 62.300 -0.016 0.000 1.027 23 V CB -0.362 31.446 31.823 -0.025 0.000 0.646 23 V HN 0.184 nan 8.190 nan 0.000 0.447 24 I N 0.247 120.814 120.570 -0.005 0.000 2.179 24 I HA -0.265 3.906 4.170 0.002 0.000 0.242 24 I C 2.389 178.507 176.117 0.000 0.000 1.088 24 I CA 2.137 63.438 61.300 0.001 0.000 1.357 24 I CB -0.490 37.513 38.000 0.005 0.000 1.051 24 I HN 0.396 nan 8.210 nan 0.000 0.409 25 D N 0.779 121.178 120.400 -0.001 0.000 2.106 25 D HA -0.190 4.451 4.640 0.002 0.000 0.191 25 D C 2.163 178.462 176.300 -0.002 0.000 0.997 25 D CA 2.203 56.202 54.000 -0.001 0.000 0.834 25 D CB -0.057 40.741 40.800 -0.002 0.000 0.956 25 D HN 0.236 nan 8.370 nan 0.000 0.448 26 V N -1.887 118.024 119.914 -0.004 0.000 2.515 26 V HA -0.150 3.971 4.120 0.002 0.000 0.250 26 V C 2.173 178.264 176.094 -0.005 0.000 1.058 26 V CA 2.118 64.415 62.300 -0.005 0.000 1.064 26 V CB -1.254 30.564 31.823 -0.008 0.000 0.675 26 V HN 0.148 nan 8.190 nan 0.000 0.461 27 T N 1.463 116.014 114.554 -0.005 0.000 2.708 27 T HA -0.190 4.162 4.350 0.002 0.000 0.266 27 T C 1.858 176.559 174.700 0.000 0.000 1.037 27 T CA 2.299 64.397 62.100 -0.004 0.000 1.146 27 T CB -0.649 68.217 68.868 -0.003 0.000 0.865 27 T HN 0.698 nan 8.240 nan 0.000 0.435 28 N N 0.943 119.645 118.700 0.002 0.000 2.094 28 N HA -0.138 4.603 4.740 0.002 0.000 0.191 28 N C 1.694 177.205 175.510 0.002 0.000 1.023 28 N CA 1.439 54.491 53.050 0.003 0.000 0.857 28 N CB -0.063 38.426 38.487 0.003 0.000 1.013 28 N HN 0.321 nan 8.380 nan 0.000 0.426 29 K N -0.878 119.523 120.400 0.000 0.000 2.228 29 K HA 0.046 4.368 4.320 0.002 0.000 0.202 29 K C 1.847 178.447 176.600 -0.000 0.000 1.051 29 K CA 1.216 57.503 56.287 -0.000 0.000 0.960 29 K CB 0.152 32.651 32.500 -0.001 0.000 0.743 29 K HN 0.352 nan 8.250 nan 0.000 0.458 30 S N 0.842 116.542 115.700 -0.001 0.000 2.460 30 S HA 0.027 4.498 4.470 0.002 0.000 0.226 30 S C 1.971 176.571 174.600 -0.000 0.000 1.057 30 S CA 0.036 58.236 58.200 -0.001 0.000 0.948 30 S CB -0.307 62.891 63.200 -0.003 0.000 0.822 30 S HN 0.390 nan 8.310 nan 0.000 0.512 31 I N -1.688 118.882 120.570 0.001 0.000 3.941 31 I HA 0.542 4.713 4.170 0.002 0.000 0.321 31 I C 1.399 177.519 176.117 0.004 0.000 1.284 31 I CA 0.508 61.809 61.300 0.002 0.000 1.226 31 I CB 0.033 38.034 38.000 0.003 0.000 1.045 31 I HN 0.436 nan 8.210 nan 0.000 0.420 32 G N 1.514 110.316 108.800 0.004 0.000 2.141 32 G HA2 -0.234 3.727 3.960 0.002 0.000 0.231 32 G HA3 -0.234 3.727 3.960 0.002 0.000 0.231 32 G C 0.176 175.079 174.900 0.006 0.000 0.984 32 G CA 0.218 45.320 45.100 0.004 0.000 0.660 32 G HN 0.448 nan 8.290 nan 0.000 0.525 33 S N 0.288 115.992 115.700 0.007 0.000 2.549 33 S HA 0.385 4.856 4.470 0.002 0.000 0.279 33 S C 0.275 174.881 174.600 0.009 0.000 1.321 33 S CA 0.072 58.278 58.200 0.010 0.000 1.054 33 S CB 1.265 64.474 63.200 0.014 0.000 0.899 33 S HN 0.503 nan 8.310 nan 0.000 0.497 34 D N 2.779 123.184 120.400 0.009 0.000 2.455 34 D HA 0.143 4.784 4.640 0.002 0.000 0.241 34 D C -1.489 174.817 176.300 0.010 0.000 1.138 34 D CA -1.463 52.542 54.000 0.008 0.000 0.877 34 D CB 0.791 41.595 40.800 0.007 0.000 1.187 34 D HN 0.118 nan 8.370 nan 0.000 0.451 35 P HA -0.229 nan 4.420 nan 0.000 0.218 35 P C 0.739 178.046 177.300 0.011 0.000 1.154 35 P CA 1.536 64.642 63.100 0.010 0.000 0.872 35 P CB 0.141 31.845 31.700 0.007 0.000 0.790 36 K N -0.597 119.809 120.400 0.009 0.000 2.286 36 K HA -0.133 4.189 4.320 0.002 0.000 0.203 36 K C 1.713 178.319 176.600 0.010 0.000 1.045 36 K CA 1.191 57.483 56.287 0.008 0.000 0.935 36 K CB -0.481 32.022 32.500 0.005 0.000 0.737 36 K HN 0.354 nan 8.250 nan 0.000 0.460 37 I N -2.627 117.951 120.570 0.014 0.000 4.025 37 I HA 0.240 4.412 4.170 0.002 0.000 0.336 37 I C -0.144 175.991 176.117 0.031 0.000 1.390 37 I CA -0.453 60.858 61.300 0.018 0.000 1.099 37 I CB 0.492 38.501 38.000 0.016 0.000 1.049 37 I HN -0.174 nan 8.210 nan 0.000 0.394 38 I N 3.174 123.763 120.570 0.033 0.000 2.331 38 I HA 0.291 4.463 4.170 0.002 0.000 0.292 38 I C -0.494 175.662 176.117 0.065 0.000 0.998 38 I CA -0.200 61.128 61.300 0.047 0.000 1.267 38 I CB 0.814 38.833 38.000 0.033 0.000 1.386 38 I HN 0.213 nan 8.210 nan 0.000 0.476 39 N N 6.286 125.056 118.700 0.117 0.000 2.342 39 N HA 0.521 5.263 4.740 0.002 0.000 0.293 39 N C -1.109 174.544 175.510 0.239 0.000 1.026 39 N CA -0.429 52.722 53.050 0.168 0.000 0.857 39 N CB 2.860 41.447 38.487 0.167 0.000 1.256 39 N HN 0.158 nan 8.380 nan 0.000 0.484 40 V N 2.192 122.207 119.914 0.169 0.000 2.656 40 V HA 0.469 4.590 4.120 0.002 0.000 0.307 40 V C -0.593 175.581 176.094 0.133 0.000 1.051 40 V CA -0.840 61.520 62.300 0.101 0.000 0.893 40 V CB 2.121 33.959 31.823 0.024 0.000 0.999 40 V HN 0.476 nan 8.190 nan 0.000 0.426 41 L N 5.364 126.641 121.223 0.090 0.000 2.376 41 L HA 0.631 4.972 4.340 0.002 0.000 0.275 41 L C -1.171 175.663 176.870 -0.060 0.000 0.987 41 L CA -0.111 54.778 54.840 0.081 0.000 0.828 41 L CB 1.457 43.661 42.059 0.241 0.000 1.249 41 L HN 0.642 nan 8.230 nan 0.000 0.409 42 L N 6.302 127.497 121.223 -0.047 0.000 2.305 42 L HA 0.713 5.055 4.340 0.002 0.000 0.284 42 L C -1.322 175.502 176.870 -0.076 0.000 1.013 42 L CA -0.657 54.137 54.840 -0.077 0.000 0.819 42 L CB 1.783 43.814 42.059 -0.047 0.000 1.227 42 L HN 0.481 nan 8.230 nan 0.000 0.417 43 V N 4.118 123.972 119.914 -0.100 0.000 2.588 43 V HA 0.414 4.535 4.120 0.002 0.000 0.304 43 V C -0.516 175.474 176.094 -0.174 0.000 1.042 43 V CA -0.831 61.403 62.300 -0.110 0.000 0.877 43 V CB 2.031 33.861 31.823 0.011 0.000 0.996 43 V HN 0.723 nan 8.190 nan 0.000 0.425 44 E N 3.897 123.924 120.200 -0.288 0.000 2.204 44 E HA 0.621 4.972 4.350 0.002 0.000 0.276 44 E C -1.118 175.184 176.600 -0.497 0.000 0.974 44 E CA -0.753 55.496 56.400 -0.251 0.000 0.815 44 E CB 1.673 31.303 29.700 -0.117 0.000 1.119 44 E HN 0.705 nan 8.360 nan 0.000 0.393 45 H N -0.014 119.067 119.070 0.019 0.000 2.865 45 H HA 0.461 5.018 4.556 0.002 0.000 0.372 45 H C -0.628 174.683 175.328 -0.029 0.000 1.173 45 H CA -1.069 54.979 56.048 -0.000 0.000 1.147 45 H CB 1.766 31.526 29.762 -0.004 0.000 1.805 45 H HN 0.623 nan 8.280 nan 0.000 0.553 46 A N 1.124 123.999 122.820 0.091 0.000 2.407 46 A HA 0.058 4.379 4.320 0.002 0.000 0.248 46 A C 1.347 178.904 177.584 -0.044 0.000 1.082 46 A CA -0.336 51.707 52.037 0.010 0.000 0.785 46 A CB 0.343 19.351 19.000 0.013 0.000 1.020 46 A HN 0.785 nan 8.150 nan 0.000 0.489 47 E N 1.762 121.858 120.200 -0.173 0.000 2.130 47 E HA -0.253 4.098 4.350 0.002 0.000 0.196 47 E C 2.150 178.571 176.600 -0.299 0.000 0.998 47 E CA 1.531 57.693 56.400 -0.397 0.000 0.806 47 E CB -0.325 28.772 29.700 -1.006 0.000 0.738 47 E HN 0.813 nan 8.360 nan 0.000 0.459 48 A N 1.535 124.283 122.820 -0.120 0.000 2.019 48 A HA -0.168 4.154 4.320 0.002 0.000 0.219 48 A C 1.689 179.277 177.584 0.007 0.000 1.164 48 A CA 1.307 53.367 52.037 0.038 0.000 0.644 48 A CB -0.375 18.676 19.000 0.085 0.000 0.805 48 A HN 0.123 nan 8.150 nan 0.000 0.449 49 N N -0.911 117.777 118.700 -0.019 0.000 2.461 49 N HA 0.181 4.922 4.740 0.002 0.000 0.188 49 N C -0.084 175.375 175.510 -0.085 0.000 1.134 49 N CA 0.484 53.513 53.050 -0.035 0.000 0.878 49 N CB 0.034 38.515 38.487 -0.011 0.000 0.972 49 N HN 0.501 nan 8.380 nan 0.000 0.456 50 M N -0.890 118.662 119.600 -0.079 0.000 2.465 50 M HA 0.308 4.790 4.480 0.002 0.000 0.316 50 M C -0.645 175.626 176.300 -0.048 0.000 1.121 50 M CA -0.585 54.658 55.300 -0.095 0.000 0.934 50 M CB 2.379 34.919 32.600 -0.100 0.000 1.692 50 M HN -0.263 nan 8.290 nan 0.000 0.444 51 S N 3.606 119.278 115.700 -0.047 0.000 2.640 51 S HA 0.574 5.046 4.470 0.002 0.000 0.320 51 S C -0.825 173.761 174.600 -0.023 0.000 1.097 51 S CA -0.789 57.400 58.200 -0.019 0.000 1.092 51 S CB 0.377 63.567 63.200 -0.018 0.000 0.988 51 S HN 0.507 nan 8.310 nan 0.000 0.470 52 I N 3.818 124.383 120.570 -0.008 0.000 2.342 52 I HA 0.343 4.514 4.170 0.002 0.000 0.291 52 I C 0.964 177.081 176.117 -0.001 0.000 1.010 52 I CA -0.238 61.058 61.300 -0.006 0.000 1.308 52 I CB 0.088 38.089 38.000 0.002 0.000 1.400 52 I HN 0.785 nan 8.210 nan 0.000 0.488 53 S N 4.653 120.350 115.700 -0.005 0.000 3.631 53 S HA -0.172 4.299 4.470 0.002 0.000 0.366 53 S C 1.330 175.929 174.600 -0.001 0.000 0.993 53 S CA 0.884 59.082 58.200 -0.003 0.000 1.167 53 S CB -1.510 61.690 63.200 0.000 0.000 0.909 53 S HN 1.504 nan 8.310 nan 0.000 0.478 54 G N 0.066 108.864 108.800 -0.004 0.000 2.166 54 G HA2 -0.350 3.611 3.960 0.002 0.000 0.260 54 G HA3 -0.350 3.611 3.960 0.002 0.000 0.260 54 G C 0.006 174.907 174.900 0.002 0.000 0.986 54 G CA 0.702 45.800 45.100 -0.003 0.000 0.683 54 G HN 0.748 nan 8.290 nan 0.000 0.527 55 R N -0.226 120.278 120.500 0.008 0.000 2.404 55 R HA 0.549 4.890 4.340 0.002 0.000 0.291 55 R C 0.195 176.511 176.300 0.026 0.000 1.025 55 R CA -0.682 55.428 56.100 0.016 0.000 0.991 55 R CB 0.980 31.294 30.300 0.023 0.000 1.053 55 R HN 0.138 nan 8.270 nan 0.000 0.479 56 I N 3.151 123.737 120.570 0.027 0.000 2.321 56 I HA 0.110 4.281 4.170 0.002 0.000 0.291 56 I C 0.761 176.915 176.117 0.063 0.000 0.998 56 I CA -0.682 60.642 61.300 0.041 0.000 1.227 56 I CB 0.852 38.864 38.000 0.020 0.000 1.368 56 I HN 0.637 nan 8.210 nan 0.000 0.466 57 H N 0.000 119.067 119.070 -0.005 0.000 2.539 57 H HA 0.000 4.557 4.556 0.002 0.000 0.296 57 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 57 H CB 0.000 29.763 29.762 0.001 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496