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_D 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 0.000 177.401 177.300 0.169 0.000 1.155 1 P CA 0.000 63.153 63.100 0.089 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 F N 2.064 122.012 119.950 -0.002 0.000 2.445 2 F HA 0.657 5.184 4.527 0.001 0.000 0.348 2 F C -1.321 174.474 175.800 -0.007 0.000 1.125 2 F CA -1.088 56.909 58.000 -0.005 0.000 0.983 2 F CB 0.645 39.643 39.000 -0.002 0.000 1.198 2 F HN 0.140 nan 8.300 nan 0.000 0.436 3 I N 5.337 125.698 120.570 -0.347 0.000 2.362 3 I HA 0.316 4.488 4.170 0.003 0.000 0.289 3 I C -0.585 175.185 176.117 -0.579 0.000 0.994 3 I CA -0.475 60.584 61.300 -0.401 0.000 1.158 3 I CB 1.691 39.590 38.000 -0.168 0.000 1.315 3 I HN 0.569 nan 8.210 nan 0.000 0.451 4 E N 5.928 125.749 120.200 -0.632 0.000 2.145 4 E HA 0.471 4.823 4.350 0.003 0.000 0.270 4 E C -1.578 174.786 176.600 -0.394 0.000 0.906 4 E CA -0.587 55.486 56.400 -0.545 0.000 0.761 4 E CB 1.255 30.617 29.700 -0.562 0.000 1.116 4 E HN 0.626 nan 8.360 nan 0.000 0.408 5 C N 5.193 124.278 119.300 -0.358 0.000 2.301 5 C HA 0.396 4.858 4.460 0.003 0.000 0.323 5 C C -0.627 174.201 174.990 -0.269 0.000 1.265 5 C CA -0.846 58.032 59.018 -0.234 0.000 1.503 5 C CB -0.140 27.523 27.740 -0.128 0.000 2.195 5 C HN 0.690 nan 8.230 nan 0.000 0.477 6 H N 4.404 123.500 119.070 0.043 0.000 2.597 6 H HA 0.551 5.109 4.556 0.003 0.000 0.303 6 H C -0.016 175.385 175.328 0.121 0.000 1.057 6 H CA 0.192 56.330 56.048 0.149 0.000 1.261 6 H CB 1.014 30.846 29.762 0.117 0.000 1.397 6 H HN 0.741 nan 8.280 nan 0.000 0.461 7 I N -0.672 120.030 120.570 0.220 0.000 3.002 7 I HA 0.750 4.921 4.170 0.003 0.000 0.310 7 I C 0.017 176.208 176.117 0.123 0.000 1.087 7 I CA -1.510 59.863 61.300 0.122 0.000 1.017 7 I CB 1.894 39.921 38.000 0.045 0.000 1.226 7 I HN 0.378 nan 8.210 nan 0.000 0.443 8 A N 2.497 125.358 122.820 0.068 0.000 2.462 8 A HA 0.434 4.755 4.320 0.003 0.000 0.243 8 A C 0.492 178.085 177.584 0.015 0.000 1.076 8 A CA -0.030 52.030 52.037 0.038 0.000 0.773 8 A CB -0.324 18.679 19.000 0.006 0.000 1.010 8 A HN 0.803 nan 8.150 nan 0.000 0.493 9 T N 0.991 115.546 114.554 0.002 0.000 2.855 9 T HA 0.447 4.798 4.350 0.003 0.000 0.314 9 T C 1.483 176.179 174.700 -0.008 0.000 1.077 9 T CA 1.139 63.231 62.100 -0.013 0.000 1.095 9 T CB 0.793 69.649 68.868 -0.020 0.000 0.987 9 T HN 1.947 nan 8.240 nan 0.000 0.546 10 G N 0.370 109.165 108.800 -0.009 0.000 2.296 10 G HA2 -0.138 3.824 3.960 0.003 0.000 0.188 10 G HA3 -0.138 3.824 3.960 0.003 0.000 0.188 10 G C 0.031 174.929 174.900 -0.003 0.000 1.000 10 G CA -0.675 44.422 45.100 -0.004 0.000 0.672 10 G HN 0.628 nan 8.290 nan 0.000 0.483 11 L N 2.568 123.788 121.223 -0.005 0.000 2.436 11 L HA 0.509 4.851 4.340 0.003 0.000 0.265 11 L C 1.629 178.496 176.870 -0.006 0.000 1.168 11 L CA 0.050 54.888 54.840 -0.004 0.000 0.815 11 L CB 1.120 43.175 42.059 -0.005 0.000 1.109 11 L HN 0.467 nan 8.230 nan 0.000 0.462 12 S N 0.922 116.620 115.700 -0.004 0.000 2.589 12 S HA 0.039 4.510 4.470 0.003 0.000 0.265 12 S C 0.975 175.571 174.600 -0.006 0.000 1.342 12 S CA -0.540 57.657 58.200 -0.005 0.000 1.005 12 S CB 1.423 64.621 63.200 -0.003 0.000 0.909 12 S HN 0.469 nan 8.310 nan 0.000 0.555 13 V N 1.610 121.520 119.914 -0.006 0.000 2.332 13 V HA -0.133 3.988 4.120 0.003 0.000 0.248 13 V C 2.686 178.776 176.094 -0.006 0.000 1.055 13 V CA 2.587 64.883 62.300 -0.007 0.000 1.038 13 V CB -1.439 30.381 31.823 -0.006 0.000 0.651 13 V HN 1.041 nan 8.190 nan 0.000 0.450 14 A N -0.163 122.655 122.820 -0.005 0.000 1.930 14 A HA -0.223 4.099 4.320 0.003 0.000 0.217 14 A C 2.246 179.828 177.584 -0.004 0.000 1.175 14 A CA 1.950 53.984 52.037 -0.004 0.000 0.627 14 A CB -0.637 18.361 19.000 -0.003 0.000 0.815 14 A HN 0.543 nan 8.150 nan 0.000 0.443 15 R N 0.265 120.762 120.500 -0.004 0.000 2.081 15 R HA -0.073 4.269 4.340 0.003 0.000 0.235 15 R C 2.010 178.306 176.300 -0.007 0.000 1.131 15 R CA 2.051 58.148 56.100 -0.005 0.000 0.960 15 R CB -0.335 29.962 30.300 -0.004 0.000 0.856 15 R HN 0.570 nan 8.270 nan 0.000 0.436 16 K N -0.329 120.066 120.400 -0.009 0.000 2.097 16 K HA -0.120 4.201 4.320 0.003 0.000 0.205 16 K C 2.236 178.830 176.600 -0.010 0.000 1.050 16 K CA 1.471 57.751 56.287 -0.012 0.000 0.938 16 K CB -0.061 32.430 32.500 -0.014 0.000 0.718 16 K HN 0.308 nan 8.250 nan 0.000 0.442 17 Q N 0.521 120.316 119.800 -0.008 0.000 2.050 17 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 17 Q C 2.245 178.241 176.000 -0.006 0.000 0.980 17 Q CA 1.487 57.286 55.803 -0.006 0.000 0.840 17 Q CB -0.015 28.721 28.738 -0.005 0.000 0.898 17 Q HN 0.179 nan 8.270 nan 0.000 0.424 18 Q N 0.659 120.455 119.800 -0.005 0.000 2.119 18 Q HA -0.150 4.191 4.340 0.003 0.000 0.201 18 Q C 1.816 177.812 176.000 -0.006 0.000 0.972 18 Q CA 0.937 56.737 55.803 -0.005 0.000 0.847 18 Q CB -0.286 28.450 28.738 -0.004 0.000 0.903 18 Q HN 0.295 nan 8.270 nan 0.000 0.433 19 L N -0.121 121.097 121.223 -0.008 0.000 2.042 19 L HA -0.116 4.226 4.340 0.003 0.000 0.210 19 L C 1.946 178.808 176.870 -0.013 0.000 1.076 19 L CA 1.729 56.562 54.840 -0.011 0.000 0.749 19 L CB -0.591 41.459 42.059 -0.014 0.000 0.893 19 L HN 0.362 nan 8.230 nan 0.000 0.432 20 I N -0.834 119.729 120.570 -0.012 0.000 2.179 20 I HA -0.308 3.863 4.170 0.003 0.000 0.242 20 I C 2.639 178.752 176.117 -0.006 0.000 1.088 20 I CA 1.241 62.535 61.300 -0.010 0.000 1.357 20 I CB -0.377 37.619 38.000 -0.006 0.000 1.051 20 I HN 0.258 nan 8.210 nan 0.000 0.409 21 R N 0.653 121.150 120.500 -0.004 0.000 2.091 21 R HA -0.192 4.150 4.340 0.003 0.000 0.238 21 R C 1.898 178.196 176.300 -0.003 0.000 1.136 21 R CA 1.799 57.898 56.100 -0.002 0.000 0.959 21 R CB -0.460 29.838 30.300 -0.002 0.000 0.856 21 R HN 0.370 nan 8.270 nan 0.000 0.437 22 D N 0.041 120.438 120.400 -0.005 0.000 2.144 22 D HA -0.091 4.550 4.640 0.003 0.000 0.200 22 D C 1.984 178.280 176.300 -0.008 0.000 0.978 22 D CA 0.818 54.815 54.000 -0.006 0.000 0.833 22 D CB -0.147 40.649 40.800 -0.007 0.000 0.961 22 D HN -0.016 nan 8.370 nan 0.000 0.470 23 V N 1.101 121.008 119.914 -0.011 0.000 2.295 23 V HA -0.219 3.902 4.120 0.003 0.000 0.246 23 V C 2.481 178.569 176.094 -0.009 0.000 1.049 23 V CA 1.129 63.420 62.300 -0.015 0.000 1.024 23 V CB -0.344 31.464 31.823 -0.025 0.000 0.648 23 V HN 0.183 nan 8.190 nan 0.000 0.447 24 I N 0.321 120.889 120.570 -0.004 0.000 2.163 24 I HA -0.273 3.898 4.170 0.003 0.000 0.243 24 I C 2.388 178.506 176.117 0.001 0.000 1.085 24 I CA 2.182 63.483 61.300 0.002 0.000 1.347 24 I CB -0.497 37.506 38.000 0.005 0.000 1.044 24 I HN 0.379 nan 8.210 nan 0.000 0.408 25 D N 0.688 121.087 120.400 -0.001 0.000 2.104 25 D HA -0.172 4.470 4.640 0.003 0.000 0.194 25 D C 2.110 178.409 176.300 -0.001 0.000 0.994 25 D CA 1.949 55.949 54.000 -0.000 0.000 0.830 25 D CB 0.012 40.812 40.800 -0.001 0.000 0.959 25 D HN 0.255 nan 8.370 nan 0.000 0.452 26 V N -2.282 117.630 119.914 -0.003 0.000 2.667 26 V HA -0.074 4.048 4.120 0.003 0.000 0.252 26 V C 2.188 178.280 176.094 -0.003 0.000 1.065 26 V CA 1.827 64.124 62.300 -0.004 0.000 1.083 26 V CB -1.042 30.778 31.823 -0.006 0.000 0.692 26 V HN 0.095 nan 8.190 nan 0.000 0.468 27 T N 1.186 115.737 114.554 -0.003 0.000 2.770 27 T HA -0.162 4.190 4.350 0.003 0.000 0.263 27 T C 1.982 176.683 174.700 0.002 0.000 1.039 27 T CA 1.866 63.965 62.100 -0.002 0.000 1.142 27 T CB -0.613 68.254 68.868 -0.001 0.000 0.868 27 T HN 0.717 nan 8.240 nan 0.000 0.435 28 N N 1.111 119.812 118.700 0.003 0.000 2.061 28 N HA -0.188 4.554 4.740 0.003 0.000 0.193 28 N C 1.729 177.241 175.510 0.003 0.000 1.030 28 N CA 1.339 54.392 53.050 0.004 0.000 0.856 28 N CB -0.024 38.466 38.487 0.004 0.000 1.023 28 N HN 0.366 nan 8.380 nan 0.000 0.424 29 K N -0.009 120.392 120.400 0.001 0.000 2.103 29 K HA 0.053 4.374 4.320 0.003 0.000 0.204 29 K C 2.306 178.907 176.600 0.001 0.000 1.052 29 K CA 1.161 57.449 56.287 0.001 0.000 0.945 29 K CB 0.075 32.575 32.500 0.000 0.000 0.722 29 K HN 0.109 nan 8.250 nan 0.000 0.443 30 S N 1.088 116.788 115.700 0.000 0.000 2.377 30 S HA 0.001 4.472 4.470 0.003 0.000 0.223 30 S C 1.889 176.490 174.600 0.001 0.000 1.030 30 S CA 0.999 59.199 58.200 -0.000 0.000 0.970 30 S CB -0.004 63.195 63.200 -0.002 0.000 0.830 30 S HN 0.414 nan 8.310 nan 0.000 0.473 31 I N -2.778 117.793 120.570 0.002 0.000 4.154 31 I HA 0.544 4.715 4.170 0.003 0.000 0.334 31 I C 1.148 177.267 176.117 0.005 0.000 1.371 31 I CA 0.259 61.561 61.300 0.003 0.000 1.110 31 I CB 0.198 38.201 38.000 0.004 0.000 1.085 31 I HN 0.317 nan 8.210 nan 0.000 0.398 32 G N 1.548 110.351 108.800 0.004 0.000 2.159 32 G HA2 -0.263 3.698 3.960 0.003 0.000 0.256 32 G HA3 -0.263 3.698 3.960 0.003 0.000 0.256 32 G C 0.243 175.146 174.900 0.006 0.000 0.977 32 G CA 0.301 45.404 45.100 0.005 0.000 0.652 32 G HN 0.462 nan 8.290 nan 0.000 0.531 33 S N 1.006 116.710 115.700 0.008 0.000 2.537 33 S HA 0.294 4.766 4.470 0.003 0.000 0.286 33 S C 0.392 174.998 174.600 0.009 0.000 1.299 33 S CA -0.138 58.068 58.200 0.010 0.000 1.067 33 S CB 1.211 64.419 63.200 0.014 0.000 0.864 33 S HN 0.428 nan 8.310 nan 0.000 0.494 34 D N 2.928 123.333 120.400 0.009 0.000 2.424 34 D HA 0.061 4.703 4.640 0.003 0.000 0.244 34 D C -1.586 174.720 176.300 0.011 0.000 1.134 34 D CA -1.734 52.271 54.000 0.008 0.000 0.881 34 D CB 1.053 41.858 40.800 0.007 0.000 1.191 34 D HN 0.136 nan 8.370 nan 0.000 0.445 35 P HA -0.210 nan 4.420 nan 0.000 0.218 35 P C 1.239 178.547 177.300 0.013 0.000 1.146 35 P CA 1.639 64.745 63.100 0.011 0.000 0.820 35 P CB -0.005 31.701 31.700 0.008 0.000 0.778 36 K N 0.813 121.220 120.400 0.010 0.000 2.281 36 K HA -0.126 4.195 4.320 0.003 0.000 0.203 36 K C 1.474 178.081 176.600 0.012 0.000 1.046 36 K CA 1.670 57.963 56.287 0.009 0.000 0.938 36 K CB -0.879 31.625 32.500 0.006 0.000 0.737 36 K HN 0.302 nan 8.250 nan 0.000 0.458 37 I N -1.712 118.867 120.570 0.016 0.000 3.927 37 I HA 0.371 4.543 4.170 0.003 0.000 0.332 37 I C -0.244 175.893 176.117 0.035 0.000 1.485 37 I CA -0.796 60.517 61.300 0.021 0.000 1.131 37 I CB 0.289 38.300 38.000 0.018 0.000 1.092 37 I HN -0.103 nan 8.210 nan 0.000 0.410 38 I N 2.645 123.236 120.570 0.035 0.000 2.336 38 I HA 0.389 4.560 4.170 0.003 0.000 0.292 38 I C -0.593 175.563 176.117 0.066 0.000 0.991 38 I CA -0.333 60.996 61.300 0.049 0.000 1.227 38 I CB 1.110 39.129 38.000 0.032 0.000 1.366 38 I HN 0.223 nan 8.210 nan 0.000 0.466 39 N N 5.940 124.710 118.700 0.116 0.000 2.258 39 N HA 0.576 5.317 4.740 0.003 0.000 0.299 39 N C -1.271 174.373 175.510 0.223 0.000 1.047 39 N CA -0.451 52.699 53.050 0.165 0.000 0.814 39 N CB 3.158 41.756 38.487 0.184 0.000 1.413 39 N HN 0.157 nan 8.380 nan 0.000 0.478 40 V N 1.957 121.968 119.914 0.163 0.000 2.638 40 V HA 0.475 4.596 4.120 0.003 0.000 0.306 40 V C -0.752 175.409 176.094 0.111 0.000 1.052 40 V CA -0.807 61.544 62.300 0.086 0.000 0.885 40 V CB 2.193 34.027 31.823 0.019 0.000 0.999 40 V HN 0.492 nan 8.190 nan 0.000 0.424 41 L N 5.689 126.946 121.223 0.057 0.000 2.376 41 L HA 0.654 4.996 4.340 0.003 0.000 0.275 41 L C -1.081 175.745 176.870 -0.074 0.000 0.987 41 L CA -0.081 54.789 54.840 0.050 0.000 0.828 41 L CB 1.529 43.696 42.059 0.180 0.000 1.249 41 L HN 0.569 nan 8.230 nan 0.000 0.409 42 L N 5.995 127.184 121.223 -0.057 0.000 2.282 42 L HA 0.675 5.017 4.340 0.003 0.000 0.288 42 L C -0.649 176.165 176.870 -0.093 0.000 1.033 42 L CA -0.861 53.927 54.840 -0.087 0.000 0.807 42 L CB 1.804 43.830 42.059 -0.055 0.000 1.209 42 L HN 0.510 nan 8.230 nan 0.000 0.423 43 V N 4.012 123.848 119.914 -0.129 0.000 2.588 43 V HA 0.454 4.576 4.120 0.003 0.000 0.304 43 V C -0.653 175.315 176.094 -0.210 0.000 1.042 43 V CA -0.294 61.920 62.300 -0.142 0.000 0.877 43 V CB 2.336 34.112 31.823 -0.077 0.000 0.996 43 V HN 0.827 nan 8.190 nan 0.000 0.425 44 E N 5.987 126.001 120.200 -0.311 0.000 2.179 44 E HA 0.603 4.955 4.350 0.003 0.000 0.275 44 E C -1.228 175.097 176.600 -0.458 0.000 0.945 44 E CA -0.687 55.561 56.400 -0.253 0.000 0.792 44 E CB 1.433 31.061 29.700 -0.121 0.000 1.125 44 E HN 0.786 nan 8.360 nan 0.000 0.397 45 H N 0.197 119.279 119.070 0.019 0.000 2.865 45 H HA 0.443 5.001 4.556 0.002 0.000 0.372 45 H C -0.566 174.743 175.328 -0.031 0.000 1.173 45 H CA -1.059 54.989 56.048 0.001 0.000 1.147 45 H CB 1.799 31.561 29.762 0.001 0.000 1.805 45 H HN 0.622 nan 8.280 nan 0.000 0.553 46 A N 1.318 124.190 122.820 0.086 0.000 2.462 46 A HA 0.034 4.356 4.320 0.003 0.000 0.243 46 A C 1.363 178.907 177.584 -0.067 0.000 1.076 46 A CA -0.288 51.747 52.037 -0.005 0.000 0.773 46 A CB 0.317 19.311 19.000 -0.010 0.000 1.010 46 A HN 0.768 nan 8.150 nan 0.000 0.493 47 E N 1.885 121.964 120.200 -0.200 0.000 2.160 47 E HA -0.241 4.111 4.350 0.003 0.000 0.195 47 E C 2.201 178.568 176.600 -0.388 0.000 0.991 47 E CA 1.487 57.652 56.400 -0.392 0.000 0.810 47 E CB -0.338 28.884 29.700 -0.797 0.000 0.742 47 E HN 0.819 nan 8.360 nan 0.000 0.466 48 A N 1.566 124.215 122.820 -0.286 0.000 2.024 48 A HA -0.172 4.150 4.320 0.003 0.000 0.220 48 A C 1.673 179.240 177.584 -0.030 0.000 1.164 48 A CA 1.294 53.295 52.037 -0.059 0.000 0.643 48 A CB -0.280 18.732 19.000 0.020 0.000 0.806 48 A HN 0.105 nan 8.150 nan 0.000 0.451 49 N N -0.951 117.719 118.700 -0.051 0.000 2.336 49 N HA 0.213 4.955 4.740 0.003 0.000 0.189 49 N C -0.245 175.203 175.510 -0.103 0.000 1.113 49 N CA 0.389 53.407 53.050 -0.053 0.000 0.858 49 N CB 0.130 38.601 38.487 -0.025 0.000 0.970 49 N HN 0.496 nan 8.380 nan 0.000 0.471 50 M N -0.601 118.943 119.600 -0.092 0.000 2.326 50 M HA 0.306 4.788 4.480 0.003 0.000 0.306 50 M C -0.680 175.591 176.300 -0.049 0.000 1.054 50 M CA -0.503 54.735 55.300 -0.103 0.000 0.922 50 M CB 2.477 35.018 32.600 -0.098 0.000 1.632 50 M HN -0.251 nan 8.290 nan 0.000 0.436 51 S N 4.177 119.848 115.700 -0.049 0.000 2.707 51 S HA 0.656 5.128 4.470 0.003 0.000 0.303 51 S C -1.184 173.402 174.600 -0.025 0.000 1.132 51 S CA -0.728 57.459 58.200 -0.020 0.000 1.046 51 S CB 0.779 63.969 63.200 -0.016 0.000 1.004 51 S HN 0.594 nan 8.310 nan 0.000 0.483 52 I N 3.579 124.143 120.570 -0.010 0.000 2.377 52 I HA 0.387 4.558 4.170 0.003 0.000 0.293 52 I C 0.725 176.840 176.117 -0.004 0.000 0.987 52 I CA -0.265 61.029 61.300 -0.009 0.000 1.185 52 I CB 1.068 39.067 38.000 -0.003 0.000 1.341 52 I HN 0.855 nan 8.210 nan 0.000 0.455 53 S N 4.337 120.033 115.700 -0.007 0.000 3.614 53 S HA -0.206 4.266 4.470 0.003 0.000 0.360 53 S C 1.267 175.865 174.600 -0.004 0.000 1.023 53 S CA 0.936 59.133 58.200 -0.005 0.000 1.114 53 S CB -1.388 61.811 63.200 -0.002 0.000 0.907 53 S HN 1.400 nan 8.310 nan 0.000 0.470 54 G N 0.047 108.843 108.800 -0.006 0.000 2.168 54 G HA2 -0.349 3.613 3.960 0.003 0.000 0.263 54 G HA3 -0.349 3.613 3.960 0.003 0.000 0.263 54 G C -0.024 174.876 174.900 -0.000 0.000 0.977 54 G CA 0.592 45.689 45.100 -0.005 0.000 0.659 54 G HN 0.733 nan 8.290 nan 0.000 0.533 55 R N -0.497 120.005 120.500 0.004 0.000 2.340 55 R HA 0.524 4.866 4.340 0.003 0.000 0.300 55 R C -0.089 176.224 176.300 0.022 0.000 1.069 55 R CA -0.442 55.664 56.100 0.011 0.000 0.984 55 R CB 0.673 30.982 30.300 0.016 0.000 1.003 55 R HN 0.209 nan 8.270 nan 0.000 0.459 56 I N 2.500 123.083 120.570 0.021 0.000 2.321 56 I HA 0.067 4.239 4.170 0.003 0.000 0.291 56 I C 0.332 176.481 176.117 0.052 0.000 0.998 56 I CA -0.595 60.727 61.300 0.036 0.000 1.227 56 I CB 0.927 38.938 38.000 0.018 0.000 1.368 56 I HN 0.464 nan 8.210 nan 0.000 0.466 57 H N 6.033 125.099 119.070 -0.007 0.000 3.070 57 H HA 0.444 5.001 4.556 0.003 0.000 0.313 57 H C 0.503 175.830 175.328 -0.001 0.000 0.997 57 H CA 1.401 57.447 56.048 -0.003 0.000 1.438 57 H CB -0.120 29.642 29.762 -0.001 0.000 1.455 57 H HN 0.861 nan 8.280 nan 0.000 0.575 58 G N 0.000 108.499 108.800 -0.502 0.000 5.446 58 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 58 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 58 G CA 0.000 44.884 45.100 -0.359 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925