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 3ej9_1_F DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHG 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 0.000 177.404 177.300 0.173 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 F N 2.091 122.040 119.950 -0.002 0.000 2.445 2 F HA 0.658 5.186 4.527 0.001 0.000 0.348 2 F C -1.288 174.508 175.800 -0.006 0.000 1.125 2 F CA -1.138 56.859 58.000 -0.004 0.000 0.983 2 F CB 0.619 39.618 39.000 -0.001 0.000 1.198 2 F HN 0.142 nan 8.300 nan 0.000 0.436 3 I N 5.333 125.729 120.570 -0.291 0.000 2.339 3 I HA 0.311 4.481 4.170 0.000 0.000 0.290 3 I C -0.556 175.223 176.117 -0.563 0.000 0.994 3 I CA -0.463 60.612 61.300 -0.375 0.000 1.191 3 I CB 1.688 39.596 38.000 -0.153 0.000 1.343 3 I HN 0.564 nan 8.210 nan 0.000 0.458 4 E N 5.958 125.780 120.200 -0.629 0.000 2.145 4 E HA 0.474 4.824 4.350 0.000 0.000 0.270 4 E C -1.590 174.783 176.600 -0.380 0.000 0.906 4 E CA -0.589 55.485 56.400 -0.542 0.000 0.761 4 E CB 1.233 30.590 29.700 -0.571 0.000 1.116 4 E HN 0.625 nan 8.360 nan 0.000 0.408 5 C N 5.070 124.160 119.300 -0.349 0.000 2.301 5 C HA 0.411 4.871 4.460 0.000 0.000 0.323 5 C C -0.628 174.205 174.990 -0.263 0.000 1.265 5 C CA -0.852 58.031 59.018 -0.226 0.000 1.503 5 C CB -0.008 27.660 27.740 -0.121 0.000 2.195 5 C HN 0.691 nan 8.230 nan 0.000 0.477 6 H N 4.239 123.335 119.070 0.043 0.000 2.597 6 H HA 0.571 5.127 4.556 -0.000 0.000 0.303 6 H C -0.083 175.319 175.328 0.123 0.000 1.057 6 H CA 0.142 56.280 56.048 0.149 0.000 1.261 6 H CB 1.168 30.991 29.762 0.103 0.000 1.397 6 H HN 0.756 nan 8.280 nan 0.000 0.461 7 I N -0.640 120.068 120.570 0.230 0.000 3.002 7 I HA 0.760 4.930 4.170 0.000 0.000 0.310 7 I C -0.003 176.191 176.117 0.128 0.000 1.087 7 I CA -1.473 59.903 61.300 0.127 0.000 1.017 7 I CB 1.870 39.901 38.000 0.051 0.000 1.226 7 I HN 0.392 nan 8.210 nan 0.000 0.443 8 A N 2.235 125.096 122.820 0.069 0.000 2.462 8 A HA 0.367 4.687 4.320 0.000 0.000 0.243 8 A C 0.491 178.085 177.584 0.017 0.000 1.076 8 A CA 0.192 52.251 52.037 0.037 0.000 0.773 8 A CB 0.067 19.067 19.000 0.001 0.000 1.010 8 A HN 0.860 nan 8.150 nan 0.000 0.493 9 T N 0.465 115.021 114.554 0.003 0.000 2.795 9 T HA 0.443 4.793 4.350 0.000 0.000 0.314 9 T C 1.492 176.186 174.700 -0.009 0.000 1.069 9 T CA 1.559 63.652 62.100 -0.013 0.000 1.071 9 T CB 0.292 69.148 68.868 -0.020 0.000 0.988 9 T HN 2.248 nan 8.240 nan 0.000 0.543 10 G N 1.688 110.482 108.800 -0.010 0.000 2.278 10 G HA2 -0.147 3.813 3.960 0.000 0.000 0.210 10 G HA3 -0.147 3.813 3.960 0.000 0.000 0.210 10 G C 0.170 175.068 174.900 -0.003 0.000 1.000 10 G CA -0.037 45.060 45.100 -0.005 0.000 0.635 10 G HN 0.770 nan 8.290 nan 0.000 0.495 11 L N 2.346 123.567 121.223 -0.004 0.000 2.467 11 L HA 0.457 4.797 4.340 0.000 0.000 0.270 11 L C 1.671 178.538 176.870 -0.005 0.000 1.205 11 L CA 0.319 55.157 54.840 -0.003 0.000 0.828 11 L CB 0.904 42.961 42.059 -0.003 0.000 1.101 11 L HN 0.540 nan 8.230 nan 0.000 0.479 12 S N 0.844 116.542 115.700 -0.004 0.000 2.593 12 S HA 0.056 4.527 4.470 0.000 0.000 0.269 12 S C 0.914 175.511 174.600 -0.006 0.000 1.334 12 S CA -0.460 57.738 58.200 -0.004 0.000 1.015 12 S CB 1.571 64.770 63.200 -0.003 0.000 0.912 12 S HN 0.489 nan 8.310 nan 0.000 0.541 13 V N 2.210 122.121 119.914 -0.006 0.000 2.295 13 V HA -0.102 4.018 4.120 0.000 0.000 0.246 13 V C 2.640 178.731 176.094 -0.006 0.000 1.049 13 V CA 2.641 64.937 62.300 -0.007 0.000 1.024 13 V CB -1.445 30.375 31.823 -0.006 0.000 0.648 13 V HN 1.066 nan 8.190 nan 0.000 0.447 14 A N -0.115 122.702 122.820 -0.004 0.000 1.877 14 A HA -0.247 4.073 4.320 0.000 0.000 0.216 14 A C 2.383 179.965 177.584 -0.004 0.000 1.186 14 A CA 2.045 54.080 52.037 -0.003 0.000 0.620 14 A CB -0.755 18.244 19.000 -0.002 0.000 0.822 14 A HN 0.584 nan 8.150 nan 0.000 0.443 15 R N -0.322 120.176 120.500 -0.003 0.000 2.105 15 R HA -0.142 4.199 4.340 0.000 0.000 0.239 15 R C 2.173 178.470 176.300 -0.006 0.000 1.135 15 R CA 1.925 58.023 56.100 -0.004 0.000 0.967 15 R CB -0.183 30.115 30.300 -0.002 0.000 0.861 15 R HN 0.529 nan 8.270 nan 0.000 0.442 16 K N -0.344 120.051 120.400 -0.007 0.000 2.062 16 K HA -0.134 4.186 4.320 0.000 0.000 0.205 16 K C 2.219 178.813 176.600 -0.009 0.000 1.051 16 K CA 1.305 57.586 56.287 -0.010 0.000 0.941 16 K CB 0.034 32.526 32.500 -0.013 0.000 0.719 16 K HN 0.252 nan 8.250 nan 0.000 0.440 17 Q N 0.266 120.062 119.800 -0.007 0.000 2.119 17 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 17 Q C 2.121 178.118 176.000 -0.004 0.000 0.972 17 Q CA 1.348 57.148 55.803 -0.005 0.000 0.847 17 Q CB 0.100 28.836 28.738 -0.004 0.000 0.903 17 Q HN 0.138 nan 8.270 nan 0.000 0.433 18 Q N 0.461 120.258 119.800 -0.004 0.000 2.119 18 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 18 Q C 1.787 177.784 176.000 -0.005 0.000 0.972 18 Q CA 0.936 56.737 55.803 -0.004 0.000 0.847 18 Q CB -0.286 28.451 28.738 -0.003 0.000 0.903 18 Q HN 0.321 nan 8.270 nan 0.000 0.433 19 L N -0.012 121.207 121.223 -0.007 0.000 2.012 19 L HA -0.127 4.213 4.340 0.000 0.000 0.210 19 L C 1.979 178.842 176.870 -0.011 0.000 1.073 19 L CA 1.769 56.604 54.840 -0.009 0.000 0.748 19 L CB -0.685 41.367 42.059 -0.012 0.000 0.891 19 L HN 0.372 nan 8.230 nan 0.000 0.431 20 I N -0.818 119.746 120.570 -0.010 0.000 2.226 20 I HA -0.319 3.851 4.170 0.000 0.000 0.245 20 I C 2.679 178.794 176.117 -0.004 0.000 1.100 20 I CA 1.324 62.619 61.300 -0.008 0.000 1.374 20 I CB -0.350 37.647 38.000 -0.004 0.000 1.057 20 I HN 0.252 nan 8.210 nan 0.000 0.413 21 R N 0.518 121.016 120.500 -0.002 0.000 2.081 21 R HA -0.175 4.165 4.340 0.000 0.000 0.235 21 R C 1.924 178.223 176.300 -0.002 0.000 1.131 21 R CA 1.680 57.779 56.100 -0.001 0.000 0.960 21 R CB -0.366 29.934 30.300 -0.001 0.000 0.856 21 R HN 0.358 nan 8.270 nan 0.000 0.436 22 D N -0.027 120.371 120.400 -0.004 0.000 2.117 22 D HA -0.113 4.527 4.640 0.000 0.000 0.197 22 D C 1.941 178.237 176.300 -0.006 0.000 0.987 22 D CA 0.939 54.936 54.000 -0.004 0.000 0.829 22 D CB -0.145 40.652 40.800 -0.005 0.000 0.961 22 D HN -0.001 nan 8.370 nan 0.000 0.460 23 V N 1.028 120.936 119.914 -0.009 0.000 2.358 23 V HA -0.200 3.921 4.120 0.000 0.000 0.246 23 V C 2.493 178.583 176.094 -0.006 0.000 1.047 23 V CA 1.051 63.343 62.300 -0.012 0.000 1.035 23 V CB -0.318 31.493 31.823 -0.021 0.000 0.658 23 V HN 0.175 nan 8.190 nan 0.000 0.452 24 I N 0.457 121.026 120.570 -0.001 0.000 2.179 24 I HA -0.263 3.907 4.170 0.000 0.000 0.242 24 I C 2.374 178.493 176.117 0.003 0.000 1.088 24 I CA 2.170 63.473 61.300 0.004 0.000 1.357 24 I CB -0.434 37.570 38.000 0.007 0.000 1.051 24 I HN 0.391 nan 8.210 nan 0.000 0.409 25 D N 0.552 120.953 120.400 0.001 0.000 2.097 25 D HA -0.156 4.484 4.640 0.000 0.000 0.195 25 D C 2.172 178.472 176.300 0.000 0.000 0.989 25 D CA 1.173 55.173 54.000 0.001 0.000 0.827 25 D CB 0.039 40.839 40.800 0.000 0.000 0.966 25 D HN 0.049 nan 8.370 nan 0.000 0.456 26 V N -0.054 119.859 119.914 -0.002 0.000 2.427 26 V HA -0.202 3.919 4.120 0.000 0.000 0.248 26 V C 2.413 178.506 176.094 -0.002 0.000 1.051 26 V CA 2.101 64.400 62.300 -0.002 0.000 1.048 26 V CB -0.548 31.272 31.823 -0.005 0.000 0.666 26 V HN 0.349 nan 8.190 nan 0.000 0.456 27 T N -0.218 114.335 114.554 -0.001 0.000 2.777 27 T HA -0.180 4.170 4.350 0.000 0.000 0.266 27 T C 1.895 176.597 174.700 0.004 0.000 1.040 27 T CA 1.537 63.638 62.100 0.001 0.000 1.141 27 T CB -0.443 68.426 68.868 0.002 0.000 0.868 27 T HN 0.553 nan 8.240 nan 0.000 0.444 28 N N 0.983 119.686 118.700 0.004 0.000 2.069 28 N HA -0.166 4.574 4.740 0.000 0.000 0.191 28 N C 1.719 177.232 175.510 0.004 0.000 1.031 28 N CA 1.095 54.148 53.050 0.005 0.000 0.852 28 N CB 0.041 38.531 38.487 0.005 0.000 1.018 28 N HN 0.211 nan 8.380 nan 0.000 0.423 29 K N 0.658 121.060 120.400 0.002 0.000 2.103 29 K HA -0.034 4.287 4.320 0.000 0.000 0.204 29 K C 2.320 178.921 176.600 0.002 0.000 1.052 29 K CA 1.210 57.498 56.287 0.002 0.000 0.945 29 K CB -0.315 32.185 32.500 0.001 0.000 0.722 29 K HN 0.367 nan 8.250 nan 0.000 0.443 30 S N 1.210 116.910 115.700 0.001 0.000 2.362 30 S HA -0.046 4.424 4.470 0.000 0.000 0.221 30 S C 2.030 176.631 174.600 0.002 0.000 1.032 30 S CA 0.895 59.096 58.200 0.001 0.000 0.973 30 S CB -0.427 62.773 63.200 -0.000 0.000 0.849 30 S HN 0.427 nan 8.310 nan 0.000 0.465 31 I N -3.224 117.348 120.570 0.003 0.000 4.082 31 I HA 0.615 4.785 4.170 0.000 0.000 0.337 31 I C 1.306 177.426 176.117 0.005 0.000 1.352 31 I CA 0.096 61.399 61.300 0.004 0.000 1.097 31 I CB 0.182 38.185 38.000 0.005 0.000 1.048 31 I HN 0.423 nan 8.210 nan 0.000 0.393 32 G N 1.626 110.429 108.800 0.005 0.000 2.143 32 G HA2 -0.258 3.703 3.960 0.000 0.000 0.249 32 G HA3 -0.258 3.703 3.960 0.000 0.000 0.249 32 G C 0.190 175.094 174.900 0.007 0.000 0.981 32 G CA 0.307 45.410 45.100 0.005 0.000 0.665 32 G HN 0.464 nan 8.290 nan 0.000 0.528 33 S N 0.898 116.603 115.700 0.008 0.000 2.533 33 S HA 0.310 4.780 4.470 0.000 0.000 0.282 33 S C 0.383 174.989 174.600 0.010 0.000 1.304 33 S CA -0.232 57.974 58.200 0.011 0.000 1.063 33 S CB 1.278 64.487 63.200 0.014 0.000 0.881 33 S HN 0.427 nan 8.310 nan 0.000 0.493 34 D N 2.978 123.384 120.400 0.010 0.000 2.424 34 D HA 0.061 4.701 4.640 0.000 0.000 0.244 34 D C -1.621 174.686 176.300 0.011 0.000 1.134 34 D CA -1.681 52.324 54.000 0.009 0.000 0.881 34 D CB 1.081 41.885 40.800 0.007 0.000 1.191 34 D HN 0.144 nan 8.370 nan 0.000 0.445 35 P HA -0.136 nan 4.420 nan 0.000 0.220 35 P C 0.844 178.152 177.300 0.013 0.000 1.144 35 P CA 1.254 64.362 63.100 0.012 0.000 0.800 35 P CB 0.219 31.924 31.700 0.009 0.000 0.772 36 K N -0.371 120.035 120.400 0.010 0.000 2.280 36 K HA -0.051 4.270 4.320 0.000 0.000 0.202 36 K C 1.598 178.204 176.600 0.011 0.000 1.047 36 K CA 1.046 57.338 56.287 0.009 0.000 0.942 36 K CB -0.387 32.116 32.500 0.005 0.000 0.739 36 K HN 0.359 nan 8.250 nan 0.000 0.457 37 I N -2.283 118.296 120.570 0.015 0.000 3.927 37 I HA 0.272 4.443 4.170 0.000 0.000 0.332 37 I C -0.196 175.942 176.117 0.033 0.000 1.485 37 I CA -0.484 60.828 61.300 0.020 0.000 1.131 37 I CB 0.378 38.388 38.000 0.017 0.000 1.092 37 I HN -0.171 nan 8.210 nan 0.000 0.410 38 I N 2.662 123.253 120.570 0.035 0.000 2.359 38 I HA 0.379 4.550 4.170 0.000 0.000 0.294 38 I C -0.535 175.621 176.117 0.066 0.000 0.987 38 I CA -0.277 61.053 61.300 0.050 0.000 1.225 38 I CB 1.041 39.061 38.000 0.034 0.000 1.366 38 I HN 0.228 nan 8.210 nan 0.000 0.466 39 N N 5.850 124.620 118.700 0.117 0.000 2.249 39 N HA 0.568 5.308 4.740 0.000 0.000 0.296 39 N C -1.305 174.346 175.510 0.235 0.000 1.051 39 N CA -0.449 52.698 53.050 0.162 0.000 0.815 39 N CB 3.122 41.708 38.487 0.165 0.000 1.487 39 N HN 0.152 nan 8.380 nan 0.000 0.475 40 V N 1.877 121.894 119.914 0.171 0.000 2.656 40 V HA 0.491 4.611 4.120 0.000 0.000 0.307 40 V C -0.703 175.468 176.094 0.129 0.000 1.051 40 V CA -0.819 61.544 62.300 0.104 0.000 0.893 40 V CB 2.181 34.020 31.823 0.028 0.000 0.999 40 V HN 0.490 nan 8.190 nan 0.000 0.426 41 L N 5.205 126.475 121.223 0.079 0.000 2.376 41 L HA 0.727 5.067 4.340 0.000 0.000 0.275 41 L C -1.176 175.653 176.870 -0.068 0.000 0.987 41 L CA -0.405 54.472 54.840 0.063 0.000 0.828 41 L CB 1.549 43.726 42.059 0.196 0.000 1.249 41 L HN 0.639 nan 8.230 nan 0.000 0.409 42 L N 6.335 127.525 121.223 -0.054 0.000 2.282 42 L HA 0.738 5.078 4.340 0.000 0.000 0.288 42 L C -1.079 175.735 176.870 -0.093 0.000 1.033 42 L CA -0.196 54.593 54.840 -0.086 0.000 0.807 42 L CB 1.674 43.701 42.059 -0.053 0.000 1.209 42 L HN 0.432 nan 8.230 nan 0.000 0.423 43 V N 4.426 124.261 119.914 -0.131 0.000 2.487 43 V HA 0.508 4.629 4.120 0.000 0.000 0.298 43 V C -0.433 175.545 176.094 -0.193 0.000 1.028 43 V CA -0.808 61.407 62.300 -0.141 0.000 0.860 43 V CB 1.672 33.469 31.823 -0.044 0.000 0.991 43 V HN 0.733 nan 8.190 nan 0.000 0.427 44 E N 4.026 124.044 120.200 -0.302 0.000 2.179 44 E HA 0.604 4.954 4.350 0.000 0.000 0.275 44 E C -1.148 175.184 176.600 -0.447 0.000 0.945 44 E CA -0.728 55.528 56.400 -0.241 0.000 0.792 44 E CB 1.649 31.278 29.700 -0.118 0.000 1.125 44 E HN 0.693 nan 8.360 nan 0.000 0.397 45 H N 0.157 119.238 119.070 0.019 0.000 2.895 45 H HA 0.408 4.964 4.556 -0.000 0.000 0.373 45 H C -0.610 174.701 175.328 -0.028 0.000 1.174 45 H CA -1.005 55.045 56.048 0.003 0.000 1.144 45 H CB 1.847 31.613 29.762 0.007 0.000 1.793 45 H HN 0.628 nan 8.280 nan 0.000 0.551 46 A N 1.589 124.460 122.820 0.085 0.000 2.462 46 A HA 0.030 4.350 4.320 0.000 0.000 0.243 46 A C 1.397 178.954 177.584 -0.046 0.000 1.076 46 A CA -0.271 51.768 52.037 0.003 0.000 0.773 46 A CB 0.317 19.316 19.000 -0.001 0.000 1.010 46 A HN 0.771 nan 8.150 nan 0.000 0.493 47 E N 2.049 122.153 120.200 -0.161 0.000 2.130 47 E HA -0.266 4.084 4.350 0.000 0.000 0.196 47 E C 2.168 178.596 176.600 -0.286 0.000 0.998 47 E CA 1.665 57.858 56.400 -0.346 0.000 0.806 47 E CB -0.367 28.834 29.700 -0.831 0.000 0.738 47 E HN 0.835 nan 8.360 nan 0.000 0.459 48 A N 1.437 124.148 122.820 -0.182 0.000 2.125 48 A HA -0.146 4.175 4.320 0.000 0.000 0.219 48 A C 1.607 179.176 177.584 -0.026 0.000 1.156 48 A CA 1.075 53.087 52.037 -0.042 0.000 0.671 48 A CB -0.239 18.764 19.000 0.004 0.000 0.794 48 A HN 0.094 nan 8.150 nan 0.000 0.459 49 N N -0.905 117.770 118.700 -0.041 0.000 2.336 49 N HA 0.202 4.942 4.740 0.000 0.000 0.189 49 N C -0.199 175.255 175.510 -0.093 0.000 1.113 49 N CA 0.414 53.437 53.050 -0.045 0.000 0.858 49 N CB 0.125 38.603 38.487 -0.015 0.000 0.970 49 N HN 0.497 nan 8.380 nan 0.000 0.471 50 M N -0.537 119.012 119.600 -0.084 0.000 2.321 50 M HA 0.299 4.779 4.480 0.000 0.000 0.315 50 M C -0.609 175.665 176.300 -0.043 0.000 1.052 50 M CA -0.490 54.752 55.300 -0.096 0.000 0.936 50 M CB 2.524 35.068 32.600 -0.093 0.000 1.639 50 M HN -0.255 nan 8.290 nan 0.000 0.433 51 S N 4.131 119.804 115.700 -0.045 0.000 2.647 51 S HA 0.664 5.134 4.470 0.000 0.000 0.300 51 S C -1.181 173.406 174.600 -0.021 0.000 1.129 51 S CA -0.736 57.454 58.200 -0.016 0.000 1.029 51 S CB 0.804 63.996 63.200 -0.015 0.000 1.007 51 S HN 0.601 nan 8.310 nan 0.000 0.484 52 I N 3.606 124.173 120.570 -0.005 0.000 2.377 52 I HA 0.393 4.563 4.170 0.000 0.000 0.293 52 I C 0.770 176.886 176.117 -0.002 0.000 0.987 52 I CA -0.218 61.078 61.300 -0.006 0.000 1.185 52 I CB 1.083 39.083 38.000 0.001 0.000 1.341 52 I HN 0.862 nan 8.210 nan 0.000 0.455 53 S N 4.429 120.125 115.700 -0.006 0.000 3.581 53 S HA -0.207 4.263 4.470 0.000 0.000 0.354 53 S C 1.266 175.863 174.600 -0.004 0.000 1.059 53 S CA 1.003 59.200 58.200 -0.005 0.000 1.060 53 S CB -1.257 61.942 63.200 -0.002 0.000 0.908 53 S HN 1.381 nan 8.310 nan 0.000 0.475 54 G N -0.311 108.485 108.800 -0.006 0.000 2.168 54 G HA2 -0.352 3.609 3.960 0.000 0.000 0.263 54 G HA3 -0.352 3.609 3.960 0.000 0.000 0.263 54 G C -0.008 174.891 174.900 -0.001 0.000 0.977 54 G CA 0.704 45.801 45.100 -0.005 0.000 0.659 54 G HN 0.713 nan 8.290 nan 0.000 0.533 55 R N 0.016 120.519 120.500 0.004 0.000 2.389 55 R HA 0.495 4.836 4.340 0.000 0.000 0.295 55 R C 0.529 176.841 176.300 0.021 0.000 1.075 55 R CA -0.311 55.795 56.100 0.010 0.000 1.005 55 R CB 0.434 30.742 30.300 0.014 0.000 0.987 55 R HN 0.159 nan 8.270 nan 0.000 0.452 56 I N 3.726 124.307 120.570 0.019 0.000 2.321 56 I HA 0.104 4.274 4.170 0.000 0.000 0.291 56 I C 0.579 176.725 176.117 0.048 0.000 0.998 56 I CA -0.457 60.863 61.300 0.034 0.000 1.227 56 I CB 0.929 38.939 38.000 0.018 0.000 1.368 56 I HN 0.587 nan 8.210 nan 0.000 0.466 57 H N 5.673 124.739 119.070 -0.006 0.000 3.001 57 H HA 0.219 4.776 4.556 0.000 0.000 0.334 57 H C 0.723 176.050 175.328 -0.001 0.000 1.034 57 H CA 1.768 57.815 56.048 -0.002 0.000 1.420 57 H CB 0.728 30.490 29.762 -0.000 0.000 1.405 57 H HN 0.890 nan 8.280 nan 0.000 0.593 58 G N 0.000 108.488 108.800 -0.519 0.000 5.446 58 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 58 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 58 G CA 0.000 44.925 45.100 -0.291 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925