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_J 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 0.000 177.403 177.300 0.171 0.000 1.155 1 P CA 0.000 63.156 63.100 0.093 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 F N 2.082 122.031 119.950 -0.001 0.000 2.403 2 F HA 0.658 5.330 4.527 0.242 0.000 0.355 2 F C -1.201 174.597 175.800 -0.004 0.000 1.119 2 F CA -1.395 56.603 58.000 -0.003 0.000 1.007 2 F CB 0.547 39.547 39.000 -0.000 0.000 1.194 2 F HN 0.177 nan 8.300 nan 0.000 0.443 3 I N 6.067 126.485 120.570 -0.252 0.000 2.362 3 I HA 0.295 4.609 4.170 0.240 0.000 0.289 3 I C -0.686 175.134 176.117 -0.496 0.000 0.994 3 I CA -0.455 60.640 61.300 -0.341 0.000 1.158 3 I CB 1.518 39.439 38.000 -0.132 0.000 1.315 3 I HN 0.500 nan 8.210 nan 0.000 0.451 4 E N 5.743 125.592 120.200 -0.585 0.000 2.151 4 E HA 0.430 4.924 4.350 0.240 0.000 0.275 4 E C -1.349 175.038 176.600 -0.355 0.000 0.936 4 E CA -0.680 55.422 56.400 -0.496 0.000 0.777 4 E CB 1.816 31.205 29.700 -0.519 0.000 1.108 4 E HN 0.487 nan 8.360 nan 0.000 0.401 5 C N 3.528 122.633 119.300 -0.325 0.000 2.301 5 C HA 0.304 4.908 4.460 0.240 0.000 0.323 5 C C -0.236 174.607 174.990 -0.245 0.000 1.265 5 C CA -0.887 58.006 59.018 -0.207 0.000 1.503 5 C CB -0.309 27.364 27.740 -0.112 0.000 2.195 5 C HN 0.697 nan 8.230 nan 0.000 0.477 6 H N 4.393 123.493 119.070 0.049 0.000 2.597 6 H HA 0.572 5.270 4.556 0.236 0.000 0.303 6 H C -0.026 175.379 175.328 0.128 0.000 1.057 6 H CA 0.213 56.358 56.048 0.163 0.000 1.261 6 H CB 1.042 30.883 29.762 0.131 0.000 1.397 6 H HN 0.756 nan 8.280 nan 0.000 0.461 7 I N -0.716 119.988 120.570 0.224 0.000 3.042 7 I HA 0.759 5.073 4.170 0.240 0.000 0.310 7 I C -0.140 176.048 176.117 0.117 0.000 1.117 7 I CA -1.490 59.881 61.300 0.119 0.000 1.003 7 I CB 1.930 39.955 38.000 0.042 0.000 1.228 7 I HN 0.389 nan 8.210 nan 0.000 0.443 8 A N 2.044 124.900 122.820 0.059 0.000 2.445 8 A HA 0.478 4.942 4.320 0.240 0.000 0.242 8 A C 0.570 178.158 177.584 0.006 0.000 1.075 8 A CA 0.254 52.307 52.037 0.026 0.000 0.777 8 A CB -0.152 18.841 19.000 -0.012 0.000 1.013 8 A HN 0.884 nan 8.150 nan 0.000 0.493 9 T N -0.176 114.374 114.554 -0.006 0.000 2.918 9 T HA 0.550 5.044 4.350 0.240 0.000 0.302 9 T C 0.261 174.954 174.700 -0.012 0.000 1.045 9 T CA 0.103 62.193 62.100 -0.017 0.000 1.114 9 T CB 1.199 70.054 68.868 -0.021 0.000 0.965 9 T HN 1.633 nan 8.240 nan 0.000 0.540 10 G N 2.503 111.297 108.800 -0.010 0.000 2.766 10 G HA2 0.517 4.621 3.960 0.240 0.000 0.297 10 G HA3 0.517 4.621 3.960 0.240 0.000 0.297 10 G C -0.807 174.089 174.900 -0.007 0.000 1.431 10 G CA -1.172 43.921 45.100 -0.012 0.000 1.042 10 G HN 1.098 nan 8.290 nan 0.000 0.542 11 L N 0.982 122.202 121.223 -0.005 0.000 3.086 11 L HA -0.208 4.276 4.340 0.240 0.000 0.560 11 L C 1.112 177.977 176.870 -0.009 0.000 1.001 11 L CA 0.667 55.503 54.840 -0.007 0.000 1.293 11 L CB -1.451 40.602 42.059 -0.009 0.000 1.368 11 L HN 0.998 nan 8.230 nan 0.000 0.663 12 S N 1.819 117.515 115.700 -0.007 0.000 2.614 12 S HA 0.340 4.954 4.470 0.240 0.000 0.265 12 S C 1.106 175.701 174.600 -0.008 0.000 1.303 12 S CA -0.262 57.934 58.200 -0.007 0.000 1.000 12 S CB 2.204 65.401 63.200 -0.005 0.000 0.935 12 S HN 0.680 nan 8.310 nan 0.000 0.551 13 V N 1.579 121.488 119.914 -0.008 0.000 2.324 13 V HA -0.152 4.112 4.120 0.240 0.000 0.250 13 V C 2.500 178.590 176.094 -0.007 0.000 1.060 13 V CA 2.664 64.959 62.300 -0.009 0.000 1.042 13 V CB -1.581 30.237 31.823 -0.008 0.000 0.650 13 V HN 1.061 nan 8.190 nan 0.000 0.450 14 A N 0.350 123.166 122.820 -0.006 0.000 1.902 14 A HA -0.220 4.244 4.320 0.240 0.000 0.217 14 A C 2.329 179.910 177.584 -0.005 0.000 1.181 14 A CA 2.090 54.124 52.037 -0.005 0.000 0.623 14 A CB -0.708 18.290 19.000 -0.004 0.000 0.818 14 A HN 0.643 nan 8.150 nan 0.000 0.443 15 R N 0.163 120.659 120.500 -0.005 0.000 2.092 15 R HA -0.041 4.443 4.340 0.240 0.000 0.231 15 R C 2.024 178.319 176.300 -0.008 0.000 1.119 15 R CA 1.900 57.997 56.100 -0.006 0.000 0.970 15 R CB -0.291 30.006 30.300 -0.005 0.000 0.864 15 R HN 0.523 nan 8.270 nan 0.000 0.440 16 K N -0.050 120.344 120.400 -0.010 0.000 2.025 16 K HA -0.153 4.311 4.320 0.240 0.000 0.207 16 K C 2.242 178.835 176.600 -0.011 0.000 1.049 16 K CA 1.707 57.986 56.287 -0.013 0.000 0.933 16 K CB -0.109 32.381 32.500 -0.016 0.000 0.714 16 K HN 0.332 nan 8.250 nan 0.000 0.438 17 Q N 0.557 120.351 119.800 -0.009 0.000 2.096 17 Q HA -0.244 4.240 4.340 0.240 0.000 0.204 17 Q C 2.241 178.238 176.000 -0.005 0.000 0.982 17 Q CA 1.529 57.328 55.803 -0.006 0.000 0.850 17 Q CB -0.018 28.717 28.738 -0.005 0.000 0.901 17 Q HN 0.172 nan 8.270 nan 0.000 0.422 18 Q N 0.593 120.389 119.800 -0.005 0.000 2.079 18 Q HA -0.160 4.323 4.340 0.240 0.000 0.200 18 Q C 1.822 177.819 176.000 -0.006 0.000 0.974 18 Q CA 1.089 56.890 55.803 -0.004 0.000 0.840 18 Q CB -0.405 28.331 28.738 -0.004 0.000 0.898 18 Q HN 0.336 nan 8.270 nan 0.000 0.430 19 L N 0.004 121.222 121.223 -0.008 0.000 2.013 19 L HA -0.145 4.339 4.340 0.240 0.000 0.212 19 L C 2.032 178.896 176.870 -0.011 0.000 1.073 19 L CA 1.786 56.620 54.840 -0.010 0.000 0.753 19 L CB -0.700 41.351 42.059 -0.013 0.000 0.890 19 L HN 0.378 nan 8.230 nan 0.000 0.432 20 I N -0.844 119.720 120.570 -0.010 0.000 2.226 20 I HA -0.315 3.999 4.170 0.240 0.000 0.245 20 I C 2.651 178.766 176.117 -0.003 0.000 1.100 20 I CA 1.278 62.574 61.300 -0.007 0.000 1.374 20 I CB -0.345 37.653 38.000 -0.004 0.000 1.057 20 I HN 0.271 nan 8.210 nan 0.000 0.413 21 R N 0.656 121.154 120.500 -0.003 0.000 2.083 21 R HA -0.187 4.296 4.340 0.240 0.000 0.237 21 R C 1.935 178.234 176.300 -0.002 0.000 1.137 21 R CA 1.792 57.892 56.100 -0.001 0.000 0.951 21 R CB -0.475 29.824 30.300 -0.001 0.000 0.851 21 R HN 0.377 nan 8.270 nan 0.000 0.434 22 D N 0.167 120.565 120.400 -0.003 0.000 2.117 22 D HA -0.114 4.670 4.640 0.240 0.000 0.197 22 D C 2.012 178.309 176.300 -0.005 0.000 0.987 22 D CA 0.983 54.981 54.000 -0.004 0.000 0.829 22 D CB -0.253 40.544 40.800 -0.005 0.000 0.961 22 D HN 0.005 nan 8.370 nan 0.000 0.460 23 V N 1.185 121.095 119.914 -0.008 0.000 2.343 23 V HA -0.224 4.039 4.120 0.240 0.000 0.247 23 V C 2.516 178.607 176.094 -0.005 0.000 1.051 23 V CA 1.142 63.436 62.300 -0.010 0.000 1.036 23 V CB -0.365 31.448 31.823 -0.017 0.000 0.654 23 V HN 0.169 nan 8.190 nan 0.000 0.451 24 I N 0.293 120.863 120.570 -0.000 0.000 2.179 24 I HA -0.283 4.031 4.170 0.240 0.000 0.242 24 I C 2.331 178.450 176.117 0.003 0.000 1.088 24 I CA 2.238 63.541 61.300 0.005 0.000 1.357 24 I CB -0.457 37.547 38.000 0.007 0.000 1.051 24 I HN 0.389 nan 8.210 nan 0.000 0.409 25 D N 0.446 120.846 120.400 0.001 0.000 2.092 25 D HA -0.182 4.602 4.640 0.240 0.000 0.193 25 D C 2.210 178.511 176.300 0.001 0.000 0.994 25 D CA 1.312 55.312 54.000 0.001 0.000 0.828 25 D CB 0.072 40.872 40.800 0.000 0.000 0.963 25 D HN 0.032 nan 8.370 nan 0.000 0.450 26 V N -0.130 119.784 119.914 -0.001 0.000 2.407 26 V HA -0.218 4.046 4.120 0.240 0.000 0.248 26 V C 2.381 178.475 176.094 -0.001 0.000 1.055 26 V CA 2.108 64.407 62.300 -0.002 0.000 1.049 26 V CB -0.523 31.297 31.823 -0.004 0.000 0.662 26 V HN 0.373 nan 8.190 nan 0.000 0.455 27 T N -0.196 114.357 114.554 -0.000 0.000 2.777 27 T HA -0.183 4.311 4.350 0.240 0.000 0.266 27 T C 1.884 176.586 174.700 0.004 0.000 1.040 27 T CA 1.605 63.706 62.100 0.002 0.000 1.141 27 T CB -0.446 68.424 68.868 0.003 0.000 0.868 27 T HN 0.592 nan 8.240 nan 0.000 0.444 28 N N 0.823 119.526 118.700 0.005 0.000 2.084 28 N HA -0.182 4.701 4.740 0.240 0.000 0.190 28 N C 1.788 177.300 175.510 0.004 0.000 1.030 28 N CA 1.327 54.380 53.050 0.005 0.000 0.849 28 N CB -0.021 38.469 38.487 0.005 0.000 1.012 28 N HN 0.125 nan 8.380 nan 0.000 0.423 29 K N 0.929 121.331 120.400 0.003 0.000 2.002 29 K HA -0.074 4.390 4.320 0.240 0.000 0.209 29 K C 2.411 179.012 176.600 0.002 0.000 1.048 29 K CA 1.741 58.030 56.287 0.002 0.000 0.930 29 K CB -0.570 31.930 32.500 0.001 0.000 0.714 29 K HN 0.388 nan 8.250 nan 0.000 0.438 30 S N 0.506 116.207 115.700 0.001 0.000 2.355 30 S HA -0.107 4.507 4.470 0.240 0.000 0.222 30 S C 1.875 176.476 174.600 0.002 0.000 1.031 30 S CA 1.352 59.552 58.200 0.001 0.000 0.993 30 S CB -0.476 62.724 63.200 -0.000 0.000 0.859 30 S HN 0.437 nan 8.310 nan 0.000 0.453 31 I N -3.544 117.028 120.570 0.003 0.000 4.082 31 I HA 0.617 4.931 4.170 0.240 0.000 0.337 31 I C 1.391 177.512 176.117 0.006 0.000 1.352 31 I CA 0.068 61.371 61.300 0.005 0.000 1.097 31 I CB 0.105 38.108 38.000 0.006 0.000 1.048 31 I HN 0.432 nan 8.210 nan 0.000 0.393 32 G N 1.541 110.344 108.800 0.005 0.000 2.162 32 G HA2 -0.274 3.830 3.960 0.240 0.000 0.260 32 G HA3 -0.274 3.830 3.960 0.240 0.000 0.260 32 G C 0.272 175.176 174.900 0.007 0.000 0.976 32 G CA 0.343 45.446 45.100 0.005 0.000 0.655 32 G HN 0.475 nan 8.290 nan 0.000 0.533 33 S N 1.118 116.823 115.700 0.009 0.000 2.525 33 S HA 0.263 4.877 4.470 0.240 0.000 0.285 33 S C 0.439 175.045 174.600 0.010 0.000 1.283 33 S CA -0.110 58.096 58.200 0.011 0.000 1.072 33 S CB 1.116 64.325 63.200 0.015 0.000 0.867 33 S HN 0.424 nan 8.310 nan 0.000 0.492 34 D N 3.169 123.574 120.400 0.009 0.000 2.493 34 D HA 0.027 4.811 4.640 0.240 0.000 0.240 34 D C -1.526 174.780 176.300 0.010 0.000 1.142 34 D CA -1.549 52.456 54.000 0.008 0.000 0.872 34 D CB 0.974 41.779 40.800 0.007 0.000 1.173 34 D HN 0.156 nan 8.370 nan 0.000 0.467 35 P HA -0.184 nan 4.420 nan 0.000 0.218 35 P C 0.998 178.305 177.300 0.012 0.000 1.146 35 P CA 1.577 64.684 63.100 0.010 0.000 0.813 35 P CB 0.007 31.711 31.700 0.008 0.000 0.778 36 K N 0.411 120.817 120.400 0.009 0.000 2.486 36 K HA 0.005 4.469 4.320 0.240 0.000 0.194 36 K C 1.355 177.961 176.600 0.010 0.000 1.033 36 K CA 0.925 57.217 56.287 0.008 0.000 1.004 36 K CB -0.661 31.842 32.500 0.005 0.000 0.798 36 K HN 0.293 nan 8.250 nan 0.000 0.495 37 I N -2.109 118.469 120.570 0.014 0.000 3.936 37 I HA 0.373 4.687 4.170 0.240 0.000 0.330 37 I C -0.372 175.763 176.117 0.031 0.000 1.509 37 I CA -0.807 60.504 61.300 0.018 0.000 1.126 37 I CB 0.347 38.357 38.000 0.016 0.000 1.115 37 I HN -0.113 nan 8.210 nan 0.000 0.424 38 I N 2.684 123.273 120.570 0.032 0.000 2.336 38 I HA 0.372 4.686 4.170 0.240 0.000 0.292 38 I C -0.541 175.614 176.117 0.063 0.000 0.991 38 I CA -0.289 61.039 61.300 0.047 0.000 1.227 38 I CB 0.966 38.987 38.000 0.034 0.000 1.366 38 I HN 0.209 nan 8.210 nan 0.000 0.466 39 N N 5.945 124.713 118.700 0.112 0.000 2.314 39 N HA 0.573 5.457 4.740 0.240 0.000 0.294 39 N C -1.181 174.463 175.510 0.223 0.000 1.029 39 N CA -0.428 52.713 53.050 0.153 0.000 0.845 39 N CB 3.040 41.619 38.487 0.154 0.000 1.321 39 N HN 0.167 nan 8.380 nan 0.000 0.481 40 V N 2.071 122.082 119.914 0.161 0.000 2.709 40 V HA 0.473 4.737 4.120 0.240 0.000 0.308 40 V C -0.764 175.399 176.094 0.114 0.000 1.062 40 V CA -0.803 61.556 62.300 0.099 0.000 0.901 40 V CB 2.208 34.048 31.823 0.028 0.000 1.003 40 V HN 0.464 nan 8.190 nan 0.000 0.425 41 L N 5.319 126.581 121.223 0.066 0.000 2.376 41 L HA 0.710 5.194 4.340 0.240 0.000 0.275 41 L C -1.250 175.576 176.870 -0.074 0.000 0.987 41 L CA -0.301 54.567 54.840 0.046 0.000 0.828 41 L CB 1.552 43.705 42.059 0.156 0.000 1.249 41 L HN 0.542 nan 8.230 nan 0.000 0.409 42 L N 5.557 126.743 121.223 -0.062 0.000 2.295 42 L HA 0.714 5.198 4.340 0.240 0.000 0.285 42 L C -0.560 176.243 176.870 -0.112 0.000 1.035 42 L CA -0.201 54.582 54.840 -0.096 0.000 0.806 42 L CB 1.774 43.796 42.059 -0.061 0.000 1.214 42 L HN 0.485 nan 8.230 nan 0.000 0.426 43 V N 3.865 123.682 119.914 -0.162 0.000 2.638 43 V HA 0.611 4.875 4.120 0.240 0.000 0.306 43 V C -0.727 175.211 176.094 -0.260 0.000 1.052 43 V CA -0.360 61.827 62.300 -0.188 0.000 0.885 43 V CB 2.026 33.767 31.823 -0.137 0.000 0.999 43 V HN 0.850 nan 8.190 nan 0.000 0.424 44 E N 5.696 125.689 120.200 -0.345 0.000 2.179 44 E HA 0.619 5.113 4.350 0.240 0.000 0.275 44 E C -1.251 175.081 176.600 -0.446 0.000 0.945 44 E CA -0.719 55.522 56.400 -0.265 0.000 0.792 44 E CB 1.509 31.133 29.700 -0.126 0.000 1.125 44 E HN 0.819 nan 8.360 nan 0.000 0.397 45 H N 0.189 119.269 119.070 0.017 0.000 2.821 45 H HA 0.406 5.103 4.556 0.235 0.000 0.373 45 H C -0.564 174.749 175.328 -0.025 0.000 1.165 45 H CA -1.017 55.034 56.048 0.005 0.000 1.154 45 H CB 1.816 31.585 29.762 0.011 0.000 1.765 45 H HN 0.633 nan 8.280 nan 0.000 0.549 46 A N 1.648 124.522 122.820 0.090 0.000 2.498 46 A HA 0.003 4.467 4.320 0.240 0.000 0.239 46 A C 1.380 178.943 177.584 -0.035 0.000 1.068 46 A CA -0.203 51.843 52.037 0.015 0.000 0.766 46 A CB 0.290 19.300 19.000 0.017 0.000 1.003 46 A HN 0.770 nan 8.150 nan 0.000 0.497 47 E N 1.996 122.104 120.200 -0.153 0.000 2.160 47 E HA -0.225 4.269 4.350 0.240 0.000 0.195 47 E C 2.094 178.541 176.600 -0.254 0.000 0.991 47 E CA 1.488 57.677 56.400 -0.351 0.000 0.810 47 E CB -0.299 28.870 29.700 -0.885 0.000 0.742 47 E HN 0.822 nan 8.360 nan 0.000 0.466 48 A N 1.233 123.990 122.820 -0.104 0.000 2.172 48 A HA -0.127 4.337 4.320 0.240 0.000 0.216 48 A C 1.555 179.142 177.584 0.005 0.000 1.154 48 A CA 1.005 53.058 52.037 0.026 0.000 0.701 48 A CB -0.262 18.775 19.000 0.062 0.000 0.789 48 A HN 0.097 nan 8.150 nan 0.000 0.465 49 N N -1.071 117.618 118.700 -0.020 0.000 2.299 49 N HA 0.224 5.108 4.740 0.240 0.000 0.187 49 N C -0.104 175.357 175.510 -0.083 0.000 1.099 49 N CA 0.390 53.421 53.050 -0.031 0.000 0.867 49 N CB 0.151 38.638 38.487 -0.000 0.000 0.974 49 N HN 0.460 nan 8.380 nan 0.000 0.477 50 M N -0.459 119.095 119.600 -0.077 0.000 2.311 50 M HA 0.342 4.966 4.480 0.240 0.000 0.325 50 M C -0.598 175.673 176.300 -0.047 0.000 1.061 50 M CA -0.519 54.724 55.300 -0.095 0.000 0.957 50 M CB 2.242 34.786 32.600 -0.093 0.000 1.646 50 M HN -0.225 nan 8.290 nan 0.000 0.434 51 S N 4.158 119.827 115.700 -0.052 0.000 2.707 51 S HA 0.621 5.235 4.470 0.240 0.000 0.303 51 S C -1.043 173.541 174.600 -0.028 0.000 1.132 51 S CA -0.747 57.439 58.200 -0.023 0.000 1.046 51 S CB 0.750 63.940 63.200 -0.017 0.000 1.004 51 S HN 0.599 nan 8.310 nan 0.000 0.483 52 I N 3.695 124.258 120.570 -0.012 0.000 2.359 52 I HA 0.361 4.675 4.170 0.240 0.000 0.294 52 I C 0.692 176.807 176.117 -0.004 0.000 0.987 52 I CA -0.116 61.177 61.300 -0.011 0.000 1.225 52 I CB 1.043 39.041 38.000 -0.004 0.000 1.366 52 I HN 0.880 nan 8.210 nan 0.000 0.466 53 S N 4.431 120.126 115.700 -0.008 0.000 3.682 53 S HA -0.197 4.417 4.470 0.240 0.000 0.354 53 S C 1.245 175.843 174.600 -0.004 0.000 1.034 53 S CA 0.855 59.052 58.200 -0.005 0.000 1.084 53 S CB -1.413 61.786 63.200 -0.002 0.000 0.903 53 S HN 1.363 nan 8.310 nan 0.000 0.470 54 G N 0.114 108.910 108.800 -0.007 0.000 2.187 54 G HA2 -0.356 3.748 3.960 0.240 0.000 0.261 54 G HA3 -0.356 3.748 3.960 0.240 0.000 0.261 54 G C 0.014 174.914 174.900 -0.000 0.000 1.000 54 G CA 0.738 45.835 45.100 -0.005 0.000 0.718 54 G HN 0.735 nan 8.290 nan 0.000 0.519 55 R N -0.720 119.783 120.500 0.005 0.000 2.390 55 R HA 0.521 5.005 4.340 0.240 0.000 0.291 55 R C -0.146 176.168 176.300 0.023 0.000 1.070 55 R CA -0.503 55.605 56.100 0.013 0.000 1.014 55 R CB 0.638 30.950 30.300 0.020 0.000 1.007 55 R HN 0.178 nan 8.270 nan 0.000 0.466 56 I N 2.495 123.078 120.570 0.022 0.000 2.330 56 I HA 0.088 4.402 4.170 0.240 0.000 0.289 56 I C 0.154 176.301 176.117 0.049 0.000 1.001 56 I CA -0.465 60.856 61.300 0.034 0.000 1.193 56 I CB 0.996 39.005 38.000 0.015 0.000 1.345 56 I HN 0.460 nan 8.210 nan 0.000 0.461 57 H N 5.273 124.340 119.070 -0.006 0.000 2.899 57 H HA 0.591 5.151 4.556 0.006 0.000 0.303 57 H C 0.179 175.507 175.328 -0.001 0.000 1.042 57 H CA 0.510 56.557 56.048 -0.002 0.000 1.479 57 H CB 0.366 30.129 29.762 0.001 0.000 1.493 57 H HN 0.735 nan 8.280 nan 0.000 0.534 58 G N 0.000 108.577 108.800 -0.372 0.000 5.446 58 G HA2 0.000 4.104 3.960 0.240 0.000 0.244 58 G HA3 0.000 4.104 3.960 0.240 0.000 0.244 58 G CA 0.000 44.768 45.100 -0.553 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925