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 3ej3_1_D 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 0.000 177.401 177.300 0.169 0.000 1.155 1 P CA 0.000 63.157 63.100 0.094 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 F N 1.996 121.945 119.950 -0.002 0.000 2.496 2 F HA 0.621 5.148 4.527 0.000 0.000 0.341 2 F C -1.251 174.546 175.800 -0.006 0.000 1.134 2 F CA -1.400 56.598 58.000 -0.004 0.000 0.968 2 F CB 0.688 39.687 39.000 -0.001 0.000 1.205 2 F HN 0.187 nan 8.300 nan 0.000 0.436 3 I N 5.926 126.344 120.570 -0.252 0.000 2.339 3 I HA 0.309 4.480 4.170 0.001 0.000 0.290 3 I C -0.621 175.199 176.117 -0.496 0.000 0.994 3 I CA -0.436 60.664 61.300 -0.333 0.000 1.191 3 I CB 1.535 39.456 38.000 -0.132 0.000 1.343 3 I HN 0.507 nan 8.210 nan 0.000 0.458 4 E N 5.640 125.503 120.200 -0.562 0.000 2.158 4 E HA 0.451 4.802 4.350 0.001 0.000 0.271 4 E C -1.412 174.966 176.600 -0.371 0.000 0.911 4 E CA -0.661 55.438 56.400 -0.502 0.000 0.767 4 E CB 1.999 31.384 29.700 -0.525 0.000 1.120 4 E HN 0.499 nan 8.360 nan 0.000 0.405 5 C N 3.302 122.385 119.300 -0.361 0.000 2.340 5 C HA 0.344 4.805 4.460 0.001 0.000 0.323 5 C C -0.390 174.419 174.990 -0.301 0.000 1.260 5 C CA -0.872 58.004 59.018 -0.238 0.000 1.464 5 C CB -0.021 27.643 27.740 -0.127 0.000 2.156 5 C HN 0.696 nan 8.230 nan 0.000 0.476 6 H N 4.210 123.305 119.070 0.042 0.000 2.541 6 H HA 0.629 5.185 4.556 0.001 0.000 0.316 6 H C -0.108 175.293 175.328 0.121 0.000 1.043 6 H CA 0.136 56.274 56.048 0.150 0.000 1.232 6 H CB 1.272 31.108 29.762 0.123 0.000 1.406 6 H HN 0.771 nan 8.280 nan 0.000 0.469 7 I N -0.713 119.988 120.570 0.218 0.000 3.174 7 I HA 0.778 4.949 4.170 0.001 0.000 0.313 7 I C -0.238 175.947 176.117 0.113 0.000 1.155 7 I CA -1.491 59.878 61.300 0.116 0.000 0.977 7 I CB 1.922 39.945 38.000 0.039 0.000 1.248 7 I HN 0.407 nan 8.210 nan 0.000 0.453 8 A N 1.899 124.751 122.820 0.055 0.000 2.407 8 A HA 0.505 4.826 4.320 0.001 0.000 0.248 8 A C 0.452 178.040 177.584 0.007 0.000 1.082 8 A CA -0.098 51.955 52.037 0.027 0.000 0.785 8 A CB -0.247 18.744 19.000 -0.015 0.000 1.020 8 A HN 0.795 nan 8.150 nan 0.000 0.489 9 T N 0.639 115.191 114.554 -0.002 0.000 2.855 9 T HA 0.454 4.804 4.350 0.001 0.000 0.322 9 T C 1.437 176.131 174.700 -0.009 0.000 1.088 9 T CA 0.810 62.901 62.100 -0.015 0.000 1.104 9 T CB 0.869 69.728 68.868 -0.016 0.000 0.996 9 T HN 1.925 nan 8.240 nan 0.000 0.549 10 G N 0.197 108.991 108.800 -0.009 0.000 3.006 10 G HA2 -0.115 3.846 3.960 0.001 0.000 0.195 10 G HA3 -0.115 3.846 3.960 0.001 0.000 0.195 10 G C -0.010 174.887 174.900 -0.005 0.000 1.034 10 G CA -0.749 44.348 45.100 -0.005 0.000 0.807 10 G HN 0.651 nan 8.290 nan 0.000 0.469 11 L N 2.877 124.095 121.223 -0.007 0.000 2.439 11 L HA 0.495 4.836 4.340 0.001 0.000 0.269 11 L C 1.540 178.406 176.870 -0.008 0.000 1.179 11 L CA 0.102 54.938 54.840 -0.007 0.000 0.828 11 L CB 1.191 43.245 42.059 -0.009 0.000 1.106 11 L HN 0.496 nan 8.230 nan 0.000 0.467 12 S N 1.292 116.988 115.700 -0.006 0.000 2.593 12 S HA 0.130 4.601 4.470 0.001 0.000 0.269 12 S C 1.168 175.764 174.600 -0.008 0.000 1.334 12 S CA -0.935 57.261 58.200 -0.006 0.000 1.015 12 S CB 1.442 64.640 63.200 -0.004 0.000 0.912 12 S HN 0.348 nan 8.310 nan 0.000 0.541 13 V N 2.155 122.065 119.914 -0.008 0.000 2.282 13 V HA -0.235 3.886 4.120 0.001 0.000 0.249 13 V C 2.981 179.071 176.094 -0.007 0.000 1.057 13 V CA 2.522 64.817 62.300 -0.008 0.000 1.032 13 V CB -1.804 30.015 31.823 -0.007 0.000 0.645 13 V HN 1.037 nan 8.190 nan 0.000 0.447 14 A N -0.091 122.725 122.820 -0.005 0.000 1.933 14 A HA -0.245 4.075 4.320 0.001 0.000 0.218 14 A C 2.294 179.875 177.584 -0.005 0.000 1.175 14 A CA 2.076 54.110 52.037 -0.005 0.000 0.628 14 A CB -0.505 18.493 19.000 -0.003 0.000 0.814 14 A HN 0.459 nan 8.150 nan 0.000 0.444 15 R N 0.272 120.768 120.500 -0.005 0.000 2.090 15 R HA -0.014 4.327 4.340 0.001 0.000 0.228 15 R C 1.931 178.226 176.300 -0.008 0.000 1.110 15 R CA 1.858 57.955 56.100 -0.006 0.000 0.973 15 R CB -0.374 29.923 30.300 -0.005 0.000 0.869 15 R HN 0.559 nan 8.270 nan 0.000 0.440 16 K N -0.098 120.296 120.400 -0.010 0.000 2.057 16 K HA -0.148 4.173 4.320 0.001 0.000 0.207 16 K C 2.188 178.781 176.600 -0.011 0.000 1.049 16 K CA 1.747 58.026 56.287 -0.013 0.000 0.931 16 K CB -0.067 32.424 32.500 -0.016 0.000 0.714 16 K HN 0.330 nan 8.250 nan 0.000 0.440 17 Q N 0.478 120.273 119.800 -0.009 0.000 2.124 17 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 17 Q C 2.203 178.199 176.000 -0.005 0.000 0.977 17 Q CA 1.340 57.139 55.803 -0.006 0.000 0.850 17 Q CB -0.035 28.700 28.738 -0.005 0.000 0.901 17 Q HN 0.202 nan 8.270 nan 0.000 0.429 18 Q N 0.950 120.746 119.800 -0.005 0.000 2.084 18 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 18 Q C 1.848 177.845 176.000 -0.006 0.000 0.978 18 Q CA 1.140 56.941 55.803 -0.005 0.000 0.844 18 Q CB -0.294 28.441 28.738 -0.004 0.000 0.898 18 Q HN 0.351 nan 8.270 nan 0.000 0.426 19 L N -0.119 121.100 121.223 -0.008 0.000 2.017 19 L HA -0.096 4.244 4.340 0.001 0.000 0.208 19 L C 2.032 178.894 176.870 -0.012 0.000 1.073 19 L CA 1.728 56.562 54.840 -0.011 0.000 0.745 19 L CB -0.587 41.464 42.059 -0.014 0.000 0.894 19 L HN 0.397 nan 8.230 nan 0.000 0.432 20 I N -0.667 119.896 120.570 -0.011 0.000 2.208 20 I HA -0.329 3.842 4.170 0.001 0.000 0.245 20 I C 2.751 178.865 176.117 -0.004 0.000 1.097 20 I CA 1.566 62.861 61.300 -0.009 0.000 1.363 20 I CB -0.400 37.597 38.000 -0.005 0.000 1.051 20 I HN 0.320 nan 8.210 nan 0.000 0.413 21 R N 0.959 121.457 120.500 -0.003 0.000 2.091 21 R HA -0.214 4.126 4.340 0.001 0.000 0.238 21 R C 1.860 178.159 176.300 -0.002 0.000 1.136 21 R CA 2.121 58.220 56.100 -0.001 0.000 0.959 21 R CB -0.162 30.137 30.300 -0.002 0.000 0.856 21 R HN 0.319 nan 8.270 nan 0.000 0.437 22 D N -0.318 120.080 120.400 -0.004 0.000 2.144 22 D HA -0.115 4.525 4.640 0.001 0.000 0.200 22 D C 1.948 178.244 176.300 -0.006 0.000 0.978 22 D CA 1.005 55.002 54.000 -0.005 0.000 0.833 22 D CB -0.173 40.624 40.800 -0.006 0.000 0.961 22 D HN 0.089 nan 8.370 nan 0.000 0.470 23 V N 1.303 121.211 119.914 -0.009 0.000 2.287 23 V HA -0.236 3.885 4.120 0.001 0.000 0.248 23 V C 2.527 178.618 176.094 -0.006 0.000 1.053 23 V CA 1.168 63.461 62.300 -0.012 0.000 1.027 23 V CB -0.379 31.433 31.823 -0.020 0.000 0.646 23 V HN 0.180 nan 8.190 nan 0.000 0.447 24 I N 0.317 120.887 120.570 -0.001 0.000 2.163 24 I HA -0.294 3.876 4.170 0.001 0.000 0.243 24 I C 2.372 178.490 176.117 0.003 0.000 1.085 24 I CA 2.249 63.551 61.300 0.004 0.000 1.347 24 I CB -0.474 37.531 38.000 0.007 0.000 1.044 24 I HN 0.401 nan 8.210 nan 0.000 0.408 25 D N 0.385 120.785 120.400 0.001 0.000 2.097 25 D HA -0.192 4.449 4.640 0.001 0.000 0.195 25 D C 2.187 178.487 176.300 -0.000 0.000 0.989 25 D CA 1.291 55.291 54.000 0.001 0.000 0.827 25 D CB -0.072 40.728 40.800 -0.000 0.000 0.966 25 D HN 0.106 nan 8.370 nan 0.000 0.456 26 V N -0.238 119.675 119.914 -0.002 0.000 2.515 26 V HA -0.187 3.934 4.120 0.001 0.000 0.250 26 V C 2.047 178.140 176.094 -0.002 0.000 1.058 26 V CA 2.446 64.744 62.300 -0.003 0.000 1.064 26 V CB -0.667 31.153 31.823 -0.005 0.000 0.675 26 V HN 0.316 nan 8.190 nan 0.000 0.461 27 T N 0.707 115.260 114.554 -0.001 0.000 2.708 27 T HA -0.191 4.160 4.350 0.001 0.000 0.266 27 T C 1.891 176.593 174.700 0.004 0.000 1.037 27 T CA 1.819 63.920 62.100 0.001 0.000 1.146 27 T CB -0.560 68.310 68.868 0.003 0.000 0.865 27 T HN 0.691 nan 8.240 nan 0.000 0.435 28 N N 1.105 119.808 118.700 0.004 0.000 2.069 28 N HA -0.174 4.567 4.740 0.001 0.000 0.191 28 N C 1.746 177.258 175.510 0.004 0.000 1.031 28 N CA 1.337 54.390 53.050 0.005 0.000 0.852 28 N CB -0.038 38.452 38.487 0.005 0.000 1.018 28 N HN 0.369 nan 8.380 nan 0.000 0.423 29 K N 0.292 120.693 120.400 0.002 0.000 2.097 29 K HA -0.058 4.263 4.320 0.001 0.000 0.205 29 K C 2.414 179.014 176.600 0.001 0.000 1.050 29 K CA 1.629 57.917 56.287 0.002 0.000 0.938 29 K CB -0.051 32.449 32.500 0.001 0.000 0.718 29 K HN 0.321 nan 8.250 nan 0.000 0.442 30 S N 1.036 116.737 115.700 0.001 0.000 2.377 30 S HA -0.058 4.413 4.470 0.001 0.000 0.223 30 S C 1.921 176.522 174.600 0.002 0.000 1.030 30 S CA 0.911 59.112 58.200 0.001 0.000 0.970 30 S CB -0.361 62.839 63.200 -0.000 0.000 0.830 30 S HN 0.476 nan 8.310 nan 0.000 0.473 31 I N -3.545 117.027 120.570 0.003 0.000 4.154 31 I HA 0.616 4.787 4.170 0.001 0.000 0.334 31 I C 1.278 177.398 176.117 0.006 0.000 1.371 31 I CA 0.075 61.378 61.300 0.005 0.000 1.110 31 I CB 0.272 38.276 38.000 0.006 0.000 1.085 31 I HN 0.385 nan 8.210 nan 0.000 0.398 32 G N 1.726 110.529 108.800 0.005 0.000 2.148 32 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 32 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 32 G C 0.208 175.112 174.900 0.007 0.000 0.981 32 G CA 0.358 45.461 45.100 0.005 0.000 0.670 32 G HN 0.488 nan 8.290 nan 0.000 0.528 33 S N 0.892 116.597 115.700 0.009 0.000 2.533 33 S HA 0.300 4.770 4.470 0.001 0.000 0.282 33 S C 0.407 175.013 174.600 0.010 0.000 1.304 33 S CA -0.229 57.978 58.200 0.011 0.000 1.063 33 S CB 1.305 64.514 63.200 0.015 0.000 0.881 33 S HN 0.415 nan 8.310 nan 0.000 0.493 34 D N 2.929 123.334 120.400 0.009 0.000 2.493 34 D HA 0.028 4.669 4.640 0.001 0.000 0.240 34 D C -1.554 174.752 176.300 0.010 0.000 1.142 34 D CA -1.531 52.473 54.000 0.008 0.000 0.872 34 D CB 0.945 41.749 40.800 0.007 0.000 1.173 34 D HN 0.141 nan 8.370 nan 0.000 0.467 35 P HA -0.194 nan 4.420 nan 0.000 0.218 35 P C 1.142 178.449 177.300 0.012 0.000 1.146 35 P CA 1.539 64.645 63.100 0.010 0.000 0.820 35 P CB 0.042 31.746 31.700 0.008 0.000 0.778 36 K N 0.910 121.315 120.400 0.009 0.000 2.439 36 K HA -0.066 4.255 4.320 0.001 0.000 0.197 36 K C 1.305 177.911 176.600 0.009 0.000 1.041 36 K CA 1.097 57.389 56.287 0.008 0.000 0.970 36 K CB -0.606 31.897 32.500 0.004 0.000 0.773 36 K HN 0.268 nan 8.250 nan 0.000 0.479 37 I N -1.823 118.755 120.570 0.013 0.000 3.927 37 I HA 0.373 4.543 4.170 0.001 0.000 0.332 37 I C -0.351 175.784 176.117 0.030 0.000 1.485 37 I CA -0.744 60.567 61.300 0.017 0.000 1.131 37 I CB 0.390 38.399 38.000 0.015 0.000 1.092 37 I HN -0.130 nan 8.210 nan 0.000 0.410 38 I N 2.652 123.241 120.570 0.033 0.000 2.336 38 I HA 0.370 4.541 4.170 0.001 0.000 0.292 38 I C -0.519 175.636 176.117 0.064 0.000 0.991 38 I CA -0.298 61.030 61.300 0.048 0.000 1.227 38 I CB 0.861 38.881 38.000 0.034 0.000 1.366 38 I HN 0.220 nan 8.210 nan 0.000 0.466 39 N N 5.964 124.733 118.700 0.116 0.000 2.284 39 N HA 0.605 5.346 4.740 0.001 0.000 0.300 39 N C -1.178 174.471 175.510 0.232 0.000 1.047 39 N CA -0.452 52.693 53.050 0.158 0.000 0.821 39 N CB 3.061 41.641 38.487 0.154 0.000 1.337 39 N HN 0.159 nan 8.380 nan 0.000 0.482 40 V N 1.853 121.872 119.914 0.175 0.000 2.709 40 V HA 0.487 4.608 4.120 0.001 0.000 0.308 40 V C -0.775 175.397 176.094 0.130 0.000 1.062 40 V CA -0.816 61.550 62.300 0.110 0.000 0.901 40 V CB 2.229 34.070 31.823 0.031 0.000 1.003 40 V HN 0.478 nan 8.190 nan 0.000 0.425 41 L N 5.284 126.554 121.223 0.077 0.000 2.381 41 L HA 0.653 4.994 4.340 0.001 0.000 0.274 41 L C -1.109 175.718 176.870 -0.071 0.000 0.988 41 L CA -0.134 54.740 54.840 0.057 0.000 0.824 41 L CB 1.658 43.824 42.059 0.177 0.000 1.263 41 L HN 0.578 nan 8.230 nan 0.000 0.410 42 L N 6.023 127.210 121.223 -0.059 0.000 2.272 42 L HA 0.629 4.969 4.340 0.001 0.000 0.289 42 L C -0.608 176.198 176.870 -0.107 0.000 1.032 42 L CA -0.838 53.945 54.840 -0.094 0.000 0.810 42 L CB 1.746 43.770 42.059 -0.060 0.000 1.205 42 L HN 0.503 nan 8.230 nan 0.000 0.422 43 V N 4.181 123.999 119.914 -0.159 0.000 2.540 43 V HA 0.467 4.588 4.120 0.001 0.000 0.302 43 V C -0.484 175.458 176.094 -0.253 0.000 1.035 43 V CA -0.253 61.943 62.300 -0.173 0.000 0.873 43 V CB 2.133 33.897 31.823 -0.099 0.000 0.992 43 V HN 0.810 nan 8.190 nan 0.000 0.428 44 E N 5.771 125.762 120.200 -0.349 0.000 2.179 44 E HA 0.594 4.944 4.350 0.001 0.000 0.275 44 E C -1.319 175.000 176.600 -0.469 0.000 0.945 44 E CA -0.716 55.518 56.400 -0.277 0.000 0.792 44 E CB 1.485 31.105 29.700 -0.133 0.000 1.125 44 E HN 0.793 nan 8.360 nan 0.000 0.397 45 H N 0.226 119.307 119.070 0.019 0.000 2.851 45 H HA 0.370 4.927 4.556 0.002 0.000 0.372 45 H C -0.530 174.787 175.328 -0.020 0.000 1.158 45 H CA -0.891 55.162 56.048 0.007 0.000 1.159 45 H CB 1.856 31.625 29.762 0.011 0.000 1.757 45 H HN 0.639 nan 8.280 nan 0.000 0.546 46 A N 1.901 124.778 122.820 0.095 0.000 2.498 46 A HA 0.007 4.328 4.320 0.001 0.000 0.239 46 A C 1.412 178.986 177.584 -0.017 0.000 1.068 46 A CA -0.173 51.881 52.037 0.028 0.000 0.766 46 A CB 0.338 19.355 19.000 0.028 0.000 1.003 46 A HN 0.781 nan 8.150 nan 0.000 0.497 47 E N 1.822 121.947 120.200 -0.125 0.000 2.118 47 E HA -0.232 4.119 4.350 0.001 0.000 0.195 47 E C 2.137 178.600 176.600 -0.228 0.000 0.992 47 E CA 1.524 57.733 56.400 -0.318 0.000 0.804 47 E CB -0.334 28.877 29.700 -0.816 0.000 0.741 47 E HN 0.820 nan 8.360 nan 0.000 0.458 48 A N 1.278 124.055 122.820 -0.072 0.000 2.178 48 A HA -0.143 4.177 4.320 0.001 0.000 0.218 48 A C 1.550 179.140 177.584 0.011 0.000 1.157 48 A CA 1.123 53.186 52.037 0.043 0.000 0.689 48 A CB -0.323 18.726 19.000 0.082 0.000 0.787 48 A HN 0.117 nan 8.150 nan 0.000 0.465 49 N N -1.037 117.654 118.700 -0.015 0.000 2.336 49 N HA 0.225 4.965 4.740 0.001 0.000 0.189 49 N C -0.132 175.326 175.510 -0.087 0.000 1.113 49 N CA 0.394 53.425 53.050 -0.031 0.000 0.858 49 N CB 0.180 38.667 38.487 -0.000 0.000 0.970 49 N HN 0.466 nan 8.380 nan 0.000 0.471 50 M N -0.537 119.013 119.600 -0.083 0.000 2.321 50 M HA 0.360 4.840 4.480 0.001 0.000 0.315 50 M C -0.695 175.569 176.300 -0.060 0.000 1.052 50 M CA -0.575 54.661 55.300 -0.106 0.000 0.936 50 M CB 2.328 34.866 32.600 -0.104 0.000 1.639 50 M HN -0.228 nan 8.290 nan 0.000 0.433 51 S N 3.912 119.577 115.700 -0.059 0.000 2.647 51 S HA 0.644 5.115 4.470 0.001 0.000 0.300 51 S C -1.116 173.464 174.600 -0.033 0.000 1.129 51 S CA -0.728 57.455 58.200 -0.029 0.000 1.029 51 S CB 0.823 64.010 63.200 -0.021 0.000 1.007 51 S HN 0.609 nan 8.310 nan 0.000 0.484 52 I N 3.614 124.173 120.570 -0.018 0.000 2.412 52 I HA 0.381 4.552 4.170 0.001 0.000 0.296 52 I C 0.735 176.847 176.117 -0.008 0.000 0.987 52 I CA -0.122 61.168 61.300 -0.016 0.000 1.180 52 I CB 1.150 39.144 38.000 -0.010 0.000 1.340 52 I HN 0.885 nan 8.210 nan 0.000 0.455 53 S N 4.373 120.066 115.700 -0.010 0.000 3.641 53 S HA -0.203 4.267 4.470 0.001 0.000 0.346 53 S C 1.228 175.825 174.600 -0.005 0.000 1.074 53 S CA 0.915 59.111 58.200 -0.006 0.000 1.026 53 S CB -1.373 61.825 63.200 -0.003 0.000 0.908 53 S HN 1.371 nan 8.310 nan 0.000 0.479 54 G N 0.085 108.881 108.800 -0.007 0.000 2.168 54 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 54 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 54 G C -0.021 174.879 174.900 -0.000 0.000 0.997 54 G CA 0.679 45.776 45.100 -0.006 0.000 0.708 54 G HN 0.731 nan 8.290 nan 0.000 0.520 55 R N -0.293 120.210 120.500 0.005 0.000 2.410 55 R HA 0.518 4.858 4.340 0.001 0.000 0.288 55 R C 0.151 176.466 176.300 0.025 0.000 1.051 55 R CA -0.617 55.492 56.100 0.014 0.000 1.021 55 R CB 0.865 31.177 30.300 0.020 0.000 1.032 55 R HN 0.137 nan 8.270 nan 0.000 0.481 56 I N 3.187 123.774 120.570 0.029 0.000 2.339 56 I HA 0.120 4.291 4.170 0.001 0.000 0.290 56 I C 0.772 176.931 176.117 0.071 0.000 0.994 56 I CA -0.845 60.481 61.300 0.044 0.000 1.191 56 I CB 0.569 38.582 38.000 0.022 0.000 1.343 56 I HN 0.625 nan 8.210 nan 0.000 0.458 57 H N 0.000 119.067 119.070 -0.005 0.000 2.539 57 H HA 0.000 4.556 4.556 0.000 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