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_L 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 0.000 177.410 177.300 0.184 0.000 1.155 1 P CA 0.000 63.160 63.100 0.100 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 F N 1.729 121.677 119.950 -0.002 0.000 2.499 2 F HA 0.563 5.090 4.527 0.001 0.000 0.333 2 F C -1.220 174.576 175.800 -0.006 0.000 1.138 2 F CA -1.425 56.572 58.000 -0.005 0.000 0.945 2 F CB 0.935 39.933 39.000 -0.002 0.000 1.181 2 F HN 0.111 nan 8.300 nan 0.000 0.435 3 I N 5.255 125.656 120.570 -0.283 0.000 2.330 3 I HA 0.295 4.465 4.170 0.001 0.000 0.289 3 I C -0.404 175.332 176.117 -0.634 0.000 1.001 3 I CA -0.427 60.637 61.300 -0.393 0.000 1.193 3 I CB 1.497 39.405 38.000 -0.154 0.000 1.345 3 I HN 0.635 nan 8.210 nan 0.000 0.461 4 E N 5.575 125.333 120.200 -0.736 0.000 2.151 4 E HA 0.410 4.760 4.350 0.001 0.000 0.275 4 E C -1.489 174.881 176.600 -0.384 0.000 0.936 4 E CA -0.458 55.590 56.400 -0.586 0.000 0.777 4 E CB 1.488 30.833 29.700 -0.592 0.000 1.108 4 E HN 0.620 nan 8.360 nan 0.000 0.401 5 C N 5.432 124.520 119.300 -0.354 0.000 2.293 5 C HA 0.381 4.841 4.460 0.001 0.000 0.323 5 C C -0.659 174.151 174.990 -0.300 0.000 1.240 5 C CA -0.835 58.040 59.018 -0.238 0.000 1.497 5 C CB -0.273 27.388 27.740 -0.132 0.000 2.171 5 C HN 0.686 nan 8.230 nan 0.000 0.465 6 H N 4.436 123.533 119.070 0.045 0.000 2.640 6 H HA 0.562 5.118 4.556 0.001 0.000 0.297 6 H C 0.009 175.408 175.328 0.118 0.000 1.073 6 H CA 0.214 56.349 56.048 0.145 0.000 1.305 6 H CB 0.996 30.853 29.762 0.158 0.000 1.404 6 H HN 0.749 nan 8.280 nan 0.000 0.459 7 I N -0.678 120.014 120.570 0.204 0.000 3.145 7 I HA 0.765 4.936 4.170 0.001 0.000 0.313 7 I C -0.066 176.114 176.117 0.106 0.000 1.122 7 I CA -1.517 59.850 61.300 0.112 0.000 0.987 7 I CB 1.837 39.859 38.000 0.037 0.000 1.236 7 I HN 0.392 nan 8.210 nan 0.000 0.453 8 A N 1.818 124.673 122.820 0.058 0.000 2.407 8 A HA 0.416 4.737 4.320 0.001 0.000 0.248 8 A C 0.439 178.023 177.584 0.001 0.000 1.082 8 A CA 0.087 52.141 52.037 0.029 0.000 0.785 8 A CB 0.189 19.190 19.000 0.001 0.000 1.020 8 A HN 0.847 nan 8.150 nan 0.000 0.489 9 T N 0.024 114.570 114.554 -0.014 0.000 2.855 9 T HA 0.444 4.794 4.350 0.001 0.000 0.314 9 T C 1.370 176.060 174.700 -0.016 0.000 1.077 9 T CA 1.502 63.587 62.100 -0.025 0.000 1.095 9 T CB 0.344 69.194 68.868 -0.029 0.000 0.987 9 T HN 2.144 nan 8.240 nan 0.000 0.546 10 G N 2.131 110.923 108.800 -0.015 0.000 2.367 10 G HA2 -0.093 3.868 3.960 0.001 0.000 0.181 10 G HA3 -0.093 3.868 3.960 0.001 0.000 0.181 10 G C 0.008 174.904 174.900 -0.007 0.000 1.000 10 G CA -0.208 44.887 45.100 -0.008 0.000 0.693 10 G HN 0.748 nan 8.290 nan 0.000 0.480 11 L N 2.519 123.737 121.223 -0.009 0.000 2.418 11 L HA 0.563 4.903 4.340 0.001 0.000 0.265 11 L C 1.552 178.416 176.870 -0.009 0.000 1.143 11 L CA -0.095 54.740 54.840 -0.008 0.000 0.809 11 L CB 1.286 43.339 42.059 -0.009 0.000 1.124 11 L HN 0.427 nan 8.230 nan 0.000 0.456 12 S N 0.724 116.420 115.700 -0.007 0.000 2.600 12 S HA 0.054 4.525 4.470 0.001 0.000 0.265 12 S C 0.940 175.535 174.600 -0.008 0.000 1.325 12 S CA -0.484 57.712 58.200 -0.007 0.000 1.002 12 S CB 1.496 64.693 63.200 -0.005 0.000 0.921 12 S HN 0.481 nan 8.310 nan 0.000 0.554 13 V N 1.707 121.616 119.914 -0.008 0.000 2.343 13 V HA -0.096 4.025 4.120 0.001 0.000 0.247 13 V C 2.649 178.739 176.094 -0.007 0.000 1.051 13 V CA 2.532 64.827 62.300 -0.009 0.000 1.036 13 V CB -1.435 30.383 31.823 -0.008 0.000 0.654 13 V HN 1.044 nan 8.190 nan 0.000 0.451 14 A N -0.013 122.804 122.820 -0.006 0.000 1.933 14 A HA -0.219 4.101 4.320 0.001 0.000 0.218 14 A C 2.258 179.838 177.584 -0.005 0.000 1.175 14 A CA 1.969 54.003 52.037 -0.005 0.000 0.628 14 A CB -0.631 18.367 19.000 -0.004 0.000 0.814 14 A HN 0.538 nan 8.150 nan 0.000 0.444 15 R N 0.190 120.687 120.500 -0.006 0.000 2.092 15 R HA -0.005 4.336 4.340 0.001 0.000 0.231 15 R C 1.954 178.250 176.300 -0.008 0.000 1.119 15 R CA 1.858 57.955 56.100 -0.006 0.000 0.970 15 R CB -0.360 29.937 30.300 -0.005 0.000 0.864 15 R HN 0.569 nan 8.270 nan 0.000 0.440 16 K N -0.223 120.171 120.400 -0.010 0.000 2.062 16 K HA -0.098 4.223 4.320 0.001 0.000 0.205 16 K C 2.137 178.731 176.600 -0.011 0.000 1.051 16 K CA 1.483 57.762 56.287 -0.013 0.000 0.941 16 K CB -0.006 32.484 32.500 -0.016 0.000 0.719 16 K HN 0.305 nan 8.250 nan 0.000 0.440 17 Q N 0.478 120.273 119.800 -0.008 0.000 2.084 17 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 17 Q C 2.187 178.184 176.000 -0.005 0.000 0.978 17 Q CA 1.312 57.111 55.803 -0.006 0.000 0.844 17 Q CB -0.078 28.657 28.738 -0.005 0.000 0.898 17 Q HN 0.175 nan 8.270 nan 0.000 0.426 18 Q N 1.076 120.873 119.800 -0.005 0.000 2.084 18 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 18 Q C 1.866 177.862 176.000 -0.006 0.000 0.978 18 Q CA 1.098 56.899 55.803 -0.005 0.000 0.844 18 Q CB -0.332 28.404 28.738 -0.004 0.000 0.898 18 Q HN 0.355 nan 8.270 nan 0.000 0.426 19 L N -0.216 121.002 121.223 -0.008 0.000 2.042 19 L HA -0.102 4.238 4.340 0.001 0.000 0.210 19 L C 1.997 178.860 176.870 -0.011 0.000 1.076 19 L CA 1.712 56.546 54.840 -0.010 0.000 0.749 19 L CB -0.530 41.521 42.059 -0.013 0.000 0.893 19 L HN 0.357 nan 8.230 nan 0.000 0.432 20 I N -0.756 119.808 120.570 -0.010 0.000 2.226 20 I HA -0.296 3.874 4.170 0.001 0.000 0.245 20 I C 2.720 178.835 176.117 -0.003 0.000 1.100 20 I CA 1.404 62.699 61.300 -0.007 0.000 1.374 20 I CB -0.314 37.684 38.000 -0.003 0.000 1.057 20 I HN 0.283 nan 8.210 nan 0.000 0.413 21 R N 0.999 121.497 120.500 -0.003 0.000 2.081 21 R HA -0.194 4.147 4.340 0.001 0.000 0.235 21 R C 1.838 178.136 176.300 -0.002 0.000 1.131 21 R CA 1.909 58.008 56.100 -0.001 0.000 0.960 21 R CB -0.125 30.175 30.300 -0.002 0.000 0.856 21 R HN 0.284 nan 8.270 nan 0.000 0.436 22 D N -0.546 119.851 120.400 -0.004 0.000 2.183 22 D HA -0.100 4.540 4.640 0.001 0.000 0.203 22 D C 1.887 178.183 176.300 -0.006 0.000 0.969 22 D CA 0.949 54.946 54.000 -0.005 0.000 0.842 22 D CB -0.071 40.725 40.800 -0.006 0.000 0.957 22 D HN 0.088 nan 8.370 nan 0.000 0.484 23 V N 1.731 121.640 119.914 -0.009 0.000 2.295 23 V HA -0.219 3.901 4.120 0.001 0.000 0.246 23 V C 2.459 178.549 176.094 -0.006 0.000 1.049 23 V CA 0.978 63.270 62.300 -0.012 0.000 1.024 23 V CB -0.260 31.551 31.823 -0.020 0.000 0.648 23 V HN 0.164 nan 8.190 nan 0.000 0.447 24 I N 0.626 121.195 120.570 -0.001 0.000 2.151 24 I HA -0.266 3.904 4.170 0.001 0.000 0.243 24 I C 2.395 178.513 176.117 0.003 0.000 1.080 24 I CA 2.396 63.699 61.300 0.004 0.000 1.339 24 I CB -1.340 36.664 38.000 0.008 0.000 1.039 24 I HN 0.445 nan 8.210 nan 0.000 0.409 25 D N 0.846 121.246 120.400 0.001 0.000 2.097 25 D HA -0.130 4.510 4.640 0.001 0.000 0.197 25 D C 2.268 178.568 176.300 -0.000 0.000 0.984 25 D CA 1.039 55.039 54.000 0.000 0.000 0.826 25 D CB 0.113 40.913 40.800 -0.000 0.000 0.973 25 D HN 0.046 nan 8.370 nan 0.000 0.460 26 V N 0.090 120.002 119.914 -0.002 0.000 2.332 26 V HA -0.260 3.861 4.120 0.001 0.000 0.248 26 V C 2.514 178.606 176.094 -0.003 0.000 1.055 26 V CA 2.170 64.468 62.300 -0.003 0.000 1.038 26 V CB -0.799 31.020 31.823 -0.006 0.000 0.651 26 V HN 0.343 nan 8.190 nan 0.000 0.450 27 T N 0.034 114.586 114.554 -0.003 0.000 2.674 27 T HA -0.235 4.115 4.350 0.001 0.000 0.265 27 T C 1.911 176.613 174.700 0.003 0.000 1.039 27 T CA 1.834 63.934 62.100 -0.001 0.000 1.150 27 T CB -0.539 68.330 68.868 0.001 0.000 0.864 27 T HN 0.598 nan 8.240 nan 0.000 0.427 28 N N 0.756 119.458 118.700 0.004 0.000 2.069 28 N HA -0.177 4.564 4.740 0.001 0.000 0.191 28 N C 1.634 177.146 175.510 0.003 0.000 1.031 28 N CA 1.123 54.176 53.050 0.005 0.000 0.852 28 N CB 0.003 38.493 38.487 0.005 0.000 1.018 28 N HN 0.166 nan 8.380 nan 0.000 0.423 29 K N 0.557 120.958 120.400 0.002 0.000 2.288 29 K HA -0.007 4.314 4.320 0.001 0.000 0.201 29 K C 2.146 178.746 176.600 0.001 0.000 1.048 29 K CA 0.979 57.267 56.287 0.001 0.000 0.956 29 K CB -0.117 32.383 32.500 0.000 0.000 0.746 29 K HN 0.410 nan 8.250 nan 0.000 0.461 30 S N -0.599 115.101 115.700 0.000 0.000 2.475 30 S HA 0.079 4.550 4.470 0.001 0.000 0.224 30 S C 1.721 176.322 174.600 0.001 0.000 1.042 30 S CA 0.108 58.308 58.200 0.000 0.000 0.935 30 S CB 0.084 63.283 63.200 -0.002 0.000 0.801 30 S HN 0.065 nan 8.310 nan 0.000 0.509 31 I N 0.987 121.558 120.570 0.002 0.000 4.288 31 I HA 0.433 4.604 4.170 0.001 0.000 0.331 31 I C 1.674 177.794 176.117 0.005 0.000 1.322 31 I CA 0.746 62.048 61.300 0.004 0.000 1.149 31 I CB 0.830 38.832 38.000 0.004 0.000 1.112 31 I HN 0.521 nan 8.210 nan 0.000 0.403 32 G N -0.045 108.758 108.800 0.005 0.000 2.199 32 G HA2 -0.277 3.684 3.960 0.001 0.000 0.254 32 G HA3 -0.277 3.684 3.960 0.001 0.000 0.254 32 G C 0.665 175.569 174.900 0.007 0.000 0.982 32 G CA 0.327 45.430 45.100 0.005 0.000 0.632 32 G HN 0.287 nan 8.290 nan 0.000 0.529 33 S N 1.248 116.953 115.700 0.008 0.000 2.563 33 S HA 0.314 4.785 4.470 0.001 0.000 0.294 33 S C 0.391 174.997 174.600 0.010 0.000 1.279 33 S CA 0.345 58.551 58.200 0.011 0.000 1.069 33 S CB 0.945 64.154 63.200 0.015 0.000 0.828 33 S HN 0.512 nan 8.310 nan 0.000 0.497 34 D N 3.783 124.189 120.400 0.010 0.000 2.434 34 D HA 0.086 4.726 4.640 0.001 0.000 0.252 34 D C -1.467 174.839 176.300 0.011 0.000 1.185 34 D CA -1.804 52.201 54.000 0.009 0.000 0.886 34 D CB 0.866 41.670 40.800 0.008 0.000 1.148 34 D HN 0.107 nan 8.370 nan 0.000 0.483 35 P HA -0.234 nan 4.420 nan 0.000 0.218 35 P C 1.032 178.340 177.300 0.013 0.000 1.152 35 P CA 2.049 65.155 63.100 0.011 0.000 0.857 35 P CB -0.051 31.654 31.700 0.008 0.000 0.787 36 K N 0.427 120.833 120.400 0.010 0.000 2.365 36 K HA -0.052 4.268 4.320 0.001 0.000 0.199 36 K C 1.607 178.213 176.600 0.011 0.000 1.045 36 K CA 1.285 57.577 56.287 0.008 0.000 0.962 36 K CB -0.784 31.719 32.500 0.005 0.000 0.759 36 K HN 0.274 nan 8.250 nan 0.000 0.469 37 I N -1.758 118.820 120.570 0.014 0.000 3.976 37 I HA 0.329 4.500 4.170 0.001 0.000 0.337 37 I C -0.159 175.977 176.117 0.033 0.000 1.359 37 I CA -0.709 60.602 61.300 0.018 0.000 1.098 37 I CB 0.241 38.251 38.000 0.016 0.000 1.027 37 I HN -0.095 nan 8.210 nan 0.000 0.394 38 I N 3.321 123.912 120.570 0.034 0.000 2.312 38 I HA 0.249 4.420 4.170 0.001 0.000 0.291 38 I C -0.418 175.740 176.117 0.068 0.000 1.031 38 I CA -0.069 61.261 61.300 0.050 0.000 1.293 38 I CB 0.249 38.270 38.000 0.035 0.000 1.403 38 I HN 0.227 nan 8.210 nan 0.000 0.484 39 N N 6.547 125.320 118.700 0.122 0.000 2.400 39 N HA 0.488 5.229 4.740 0.001 0.000 0.288 39 N C -0.935 174.732 175.510 0.262 0.000 1.024 39 N CA -0.401 52.749 53.050 0.167 0.000 0.894 39 N CB 2.858 41.428 38.487 0.137 0.000 1.173 39 N HN 0.182 nan 8.380 nan 0.000 0.487 40 V N 2.482 122.507 119.914 0.184 0.000 2.588 40 V HA 0.415 4.536 4.120 0.001 0.000 0.304 40 V C -0.521 175.667 176.094 0.158 0.000 1.042 40 V CA -0.845 61.533 62.300 0.131 0.000 0.877 40 V CB 1.995 33.843 31.823 0.041 0.000 0.996 40 V HN 0.452 nan 8.190 nan 0.000 0.425 41 L N 5.612 126.927 121.223 0.154 0.000 2.349 41 L HA 0.651 4.992 4.340 0.001 0.000 0.278 41 L C -0.916 175.931 176.870 -0.038 0.000 0.996 41 L CA -0.210 54.697 54.840 0.113 0.000 0.825 41 L CB 1.498 43.725 42.059 0.279 0.000 1.243 41 L HN 0.693 nan 8.230 nan 0.000 0.412 42 L N 6.307 127.507 121.223 -0.039 0.000 2.272 42 L HA 0.683 5.023 4.340 0.001 0.000 0.289 42 L C -1.240 175.574 176.870 -0.094 0.000 1.032 42 L CA -0.573 54.219 54.840 -0.080 0.000 0.810 42 L CB 1.356 43.384 42.059 -0.052 0.000 1.205 42 L HN 0.492 nan 8.230 nan 0.000 0.422 43 V N 4.383 124.210 119.914 -0.144 0.000 2.448 43 V HA 0.401 4.521 4.120 0.001 0.000 0.295 43 V C -0.390 175.548 176.094 -0.260 0.000 1.025 43 V CA -0.742 61.462 62.300 -0.160 0.000 0.859 43 V CB 1.697 33.492 31.823 -0.046 0.000 0.988 43 V HN 0.720 nan 8.190 nan 0.000 0.431 44 E N 4.232 124.223 120.200 -0.349 0.000 2.175 44 E HA 0.546 4.897 4.350 0.001 0.000 0.278 44 E C -1.022 175.266 176.600 -0.519 0.000 0.969 44 E CA -0.645 55.570 56.400 -0.309 0.000 0.796 44 E CB 1.368 30.981 29.700 -0.144 0.000 1.104 44 E HN 0.694 nan 8.360 nan 0.000 0.395 45 H N 0.342 119.425 119.070 0.021 0.000 2.797 45 H HA 0.441 4.997 4.556 0.001 0.000 0.372 45 H C -0.498 174.811 175.328 -0.030 0.000 1.168 45 H CA -1.088 54.962 56.048 0.003 0.000 1.163 45 H CB 1.736 31.502 29.762 0.005 0.000 1.778 45 H HN 0.604 nan 8.280 nan 0.000 0.551 46 A N 1.461 124.329 122.820 0.081 0.000 2.477 46 A HA 0.035 4.355 4.320 0.001 0.000 0.246 46 A C 1.358 178.906 177.584 -0.060 0.000 1.078 46 A CA -0.320 51.714 52.037 -0.007 0.000 0.770 46 A CB 0.255 19.253 19.000 -0.004 0.000 1.011 46 A HN 0.771 nan 8.150 nan 0.000 0.494 47 E N 2.160 122.242 120.200 -0.196 0.000 2.171 47 E HA -0.264 4.087 4.350 0.001 0.000 0.197 47 E C 2.148 178.553 176.600 -0.325 0.000 0.997 47 E CA 1.485 57.660 56.400 -0.374 0.000 0.810 47 E CB -0.320 28.876 29.700 -0.839 0.000 0.738 47 E HN 0.836 nan 8.360 nan 0.000 0.467 48 A N 1.660 124.352 122.820 -0.214 0.000 2.024 48 A HA -0.171 4.149 4.320 0.001 0.000 0.220 48 A C 1.725 179.308 177.584 -0.002 0.000 1.164 48 A CA 1.257 53.292 52.037 -0.002 0.000 0.643 48 A CB -0.233 18.799 19.000 0.053 0.000 0.806 48 A HN 0.103 nan 8.150 nan 0.000 0.451 49 N N -0.997 117.685 118.700 -0.030 0.000 2.336 49 N HA 0.194 4.935 4.740 0.001 0.000 0.189 49 N C -0.161 175.299 175.510 -0.083 0.000 1.113 49 N CA 0.386 53.412 53.050 -0.039 0.000 0.858 49 N CB 0.127 38.602 38.487 -0.020 0.000 0.970 49 N HN 0.508 nan 8.380 nan 0.000 0.471 50 M N -0.436 119.124 119.600 -0.068 0.000 2.311 50 M HA 0.273 4.754 4.480 0.001 0.000 0.325 50 M C -0.408 175.874 176.300 -0.031 0.000 1.061 50 M CA -0.494 54.761 55.300 -0.076 0.000 0.957 50 M CB 2.470 35.031 32.600 -0.065 0.000 1.646 50 M HN -0.259 nan 8.290 nan 0.000 0.434 51 S N 3.945 119.624 115.700 -0.035 0.000 2.596 51 S HA 0.595 5.066 4.470 0.001 0.000 0.318 51 S C -0.904 173.687 174.600 -0.015 0.000 1.097 51 S CA -0.747 57.447 58.200 -0.010 0.000 1.080 51 S CB 0.635 63.829 63.200 -0.011 0.000 0.991 51 S HN 0.596 nan 8.310 nan 0.000 0.471 52 I N 4.109 124.679 120.570 0.000 0.000 2.321 52 I HA 0.313 4.483 4.170 0.001 0.000 0.291 52 I C 0.641 176.759 176.117 0.002 0.000 0.998 52 I CA 0.070 61.370 61.300 -0.000 0.000 1.227 52 I CB 0.748 38.752 38.000 0.007 0.000 1.368 52 I HN 0.903 nan 8.210 nan 0.000 0.466 53 S N 4.839 120.537 115.700 -0.003 0.000 3.631 53 S HA -0.200 4.270 4.470 0.001 0.000 0.366 53 S C 1.308 175.907 174.600 -0.002 0.000 0.993 53 S CA 0.852 59.050 58.200 -0.002 0.000 1.167 53 S CB -1.393 61.807 63.200 0.000 0.000 0.909 53 S HN 1.321 nan 8.310 nan 0.000 0.478 54 G N -0.306 108.491 108.800 -0.004 0.000 2.196 54 G HA2 -0.373 3.587 3.960 0.001 0.000 0.268 54 G HA3 -0.373 3.587 3.960 0.001 0.000 0.268 54 G C 0.065 174.965 174.900 0.001 0.000 0.975 54 G CA 0.804 45.903 45.100 -0.003 0.000 0.648 54 G HN 0.727 nan 8.290 nan 0.000 0.538 55 R N 0.167 120.671 120.500 0.006 0.000 2.442 55 R HA 0.468 4.809 4.340 0.001 0.000 0.291 55 R C 0.702 177.016 176.300 0.023 0.000 1.069 55 R CA -0.256 55.852 56.100 0.013 0.000 1.022 55 R CB 0.382 30.694 30.300 0.019 0.000 0.976 55 R HN 0.173 nan 8.270 nan 0.000 0.443 56 I N 3.725 124.307 120.570 0.020 0.000 2.331 56 I HA 0.062 4.232 4.170 0.001 0.000 0.292 56 I C 0.732 176.878 176.117 0.049 0.000 0.998 56 I CA -0.331 60.989 61.300 0.033 0.000 1.267 56 I CB 0.893 38.901 38.000 0.014 0.000 1.386 56 I HN 0.600 nan 8.210 nan 0.000 0.476 57 H N 6.079 125.147 119.070 -0.004 0.000 3.034 57 H HA 0.239 4.795 4.556 0.000 0.000 0.324 57 H C 0.579 175.907 175.328 0.001 0.000 1.015 57 H CA 1.485 57.533 56.048 0.000 0.000 1.429 57 H CB 0.546 30.309 29.762 0.003 0.000 1.429 57 H HN 0.882 nan 8.280 nan 0.000 0.585 58 G N 0.000 108.450 108.800 -0.583 0.000 5.446 58 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 58 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 58 G CA 0.000 44.858 45.100 -0.402 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925