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 3izs_1_u DATA FIRST_RESID 5 DATA SEQUENCE SALSYAALIL ADSEIEISSE KLLTLTNAAN VPDENIWADI FAKALDGQNL DATA SEQUENCE KDLLVNFS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.861 174.600 0.434 0.000 1.055 5 S CA 0.000 58.404 58.200 0.339 0.000 1.107 5 S CB 0.000 63.350 63.200 0.250 0.000 0.593 6 A N 1.746 124.667 122.820 0.168 0.000 1.933 6 A HA 0.123 4.443 4.320 0.000 0.000 0.218 6 A C 1.889 179.474 177.584 0.001 0.000 1.175 6 A CA 1.499 53.581 52.037 0.076 0.000 0.628 6 A CB -0.964 18.001 19.000 -0.057 0.000 0.814 6 A HN 0.873 nan 8.150 nan 0.000 0.444 7 L N 0.349 121.444 121.223 -0.212 0.000 2.046 7 L HA -0.190 4.150 4.340 0.000 0.000 0.208 7 L C 3.080 179.722 176.870 -0.380 0.000 1.077 7 L CA 1.651 56.131 54.840 -0.599 0.000 0.747 7 L CB -0.591 40.555 42.059 -1.522 0.000 0.896 7 L HN 0.622 nan 8.230 nan 0.000 0.432 8 S N -0.831 114.854 115.700 -0.026 0.000 2.368 8 S HA -0.212 4.258 4.470 0.000 0.000 0.224 8 S C 1.991 176.583 174.600 -0.013 0.000 1.029 8 S CA 0.935 59.246 58.200 0.184 0.000 0.988 8 S CB -0.879 62.372 63.200 0.086 0.000 0.838 8 S HN 0.361 nan 8.310 nan 0.000 0.462 9 Y N 2.454 122.771 120.300 0.029 0.000 2.224 9 Y HA 0.068 4.618 4.550 0.000 0.000 0.289 9 Y C 3.033 178.933 175.900 0.000 0.000 1.146 9 Y CA 0.685 58.790 58.100 0.007 0.000 1.182 9 Y CB -0.934 37.518 38.460 -0.012 0.000 0.983 9 Y HN 0.404 nan 8.280 nan 0.000 0.524 10 A N 0.185 123.081 122.820 0.127 0.000 1.902 10 A HA -0.158 4.162 4.320 0.000 0.000 0.217 10 A C 2.447 180.067 177.584 0.061 0.000 1.181 10 A CA 1.844 53.917 52.037 0.059 0.000 0.623 10 A CB -1.217 17.783 19.000 0.000 0.000 0.818 10 A HN 0.416 nan 8.150 nan 0.000 0.443 11 A N -0.238 122.630 122.820 0.081 0.000 1.877 11 A HA -0.022 4.298 4.320 0.000 0.000 0.216 11 A C 2.169 179.794 177.584 0.067 0.000 1.186 11 A CA 1.474 53.570 52.037 0.097 0.000 0.620 11 A CB -0.603 18.498 19.000 0.168 0.000 0.822 11 A HN 0.470 nan 8.150 nan 0.000 0.443 12 L N -0.617 120.637 121.223 0.052 0.000 2.046 12 L HA -0.162 4.178 4.340 0.000 0.000 0.208 12 L C 2.466 179.363 176.870 0.044 0.000 1.077 12 L CA 1.162 56.023 54.840 0.035 0.000 0.747 12 L CB -0.536 41.528 42.059 0.007 0.000 0.896 12 L HN 0.370 nan 8.230 nan 0.000 0.432 13 I N -0.285 120.319 120.570 0.057 0.000 2.226 13 I HA -0.304 3.866 4.170 0.000 0.000 0.245 13 I C 2.426 178.566 176.117 0.038 0.000 1.100 13 I CA 1.288 62.618 61.300 0.049 0.000 1.374 13 I CB -0.227 37.805 38.000 0.053 0.000 1.057 13 I HN 0.213 nan 8.210 nan 0.000 0.413 14 L N 0.503 121.750 121.223 0.040 0.000 2.046 14 L HA -0.207 4.133 4.340 0.000 0.000 0.208 14 L C 2.856 179.745 176.870 0.033 0.000 1.077 14 L CA 1.412 56.273 54.840 0.035 0.000 0.747 14 L CB -0.769 41.314 42.059 0.039 0.000 0.896 14 L HN 0.245 nan 8.230 nan 0.000 0.432 15 A N -0.240 122.602 122.820 0.036 0.000 1.930 15 A HA -0.211 4.109 4.320 0.000 0.000 0.217 15 A C 1.909 179.509 177.584 0.027 0.000 1.175 15 A CA 1.838 53.894 52.037 0.031 0.000 0.627 15 A CB -0.463 18.557 19.000 0.033 0.000 0.815 15 A HN 0.345 nan 8.150 nan 0.000 0.443 16 D N 0.220 120.637 120.400 0.028 0.000 2.117 16 D HA -0.130 4.510 4.640 0.000 0.000 0.197 16 D C 2.453 178.766 176.300 0.022 0.000 0.987 16 D CA 1.835 55.850 54.000 0.025 0.000 0.829 16 D CB -0.388 40.428 40.800 0.027 0.000 0.961 16 D HN 0.587 nan 8.370 nan 0.000 0.460 17 S N -0.267 115.446 115.700 0.022 0.000 2.423 17 S HA -0.113 4.357 4.470 0.000 0.000 0.231 17 S C 0.720 175.330 174.600 0.017 0.000 1.014 17 S CA 0.930 59.141 58.200 0.018 0.000 0.965 17 S CB -0.029 63.182 63.200 0.018 0.000 0.785 17 S HN 0.371 nan 8.310 nan 0.000 0.495 18 E N -0.458 119.753 120.200 0.019 0.000 3.855 18 E HA -0.062 4.288 4.350 0.000 0.000 0.341 18 E C -0.885 175.726 176.600 0.017 0.000 0.773 18 E CA 0.405 56.815 56.400 0.017 0.000 1.318 18 E CB -1.838 27.871 29.700 0.014 0.000 1.664 18 E HN 0.594 nan 8.360 nan 0.000 0.388 19 I N 1.352 121.934 120.570 0.020 0.000 2.562 19 I HA 0.235 4.405 4.170 0.000 0.000 0.301 19 I C 0.847 176.978 176.117 0.023 0.000 1.003 19 I CA -0.727 60.585 61.300 0.020 0.000 1.127 19 I CB 1.393 39.404 38.000 0.019 0.000 1.304 19 I HN -0.005 nan 8.210 nan 0.000 0.446 20 E N 4.651 124.864 120.200 0.023 0.000 2.398 20 E HA 0.217 4.567 4.350 0.000 0.000 0.263 20 E C -0.667 175.953 176.600 0.033 0.000 1.046 20 E CA -0.126 56.290 56.400 0.027 0.000 0.908 20 E CB 1.039 30.753 29.700 0.023 0.000 0.963 20 E HN 0.376 nan 8.360 nan 0.000 0.431 21 I N 3.294 123.889 120.570 0.041 0.000 2.269 21 I HA 0.029 4.199 4.170 0.000 0.000 0.293 21 I C 0.155 176.305 176.117 0.056 0.000 1.106 21 I CA 0.067 61.400 61.300 0.055 0.000 1.248 21 I CB -0.196 37.846 38.000 0.070 0.000 1.444 21 I HN 0.405 nan 8.210 nan 0.000 0.497 22 S N 2.209 117.939 115.700 0.050 0.000 2.740 22 S HA 0.380 4.850 4.470 0.000 0.000 0.300 22 S C 0.962 175.591 174.600 0.048 0.000 1.147 22 S CA -0.141 58.087 58.200 0.047 0.000 0.871 22 S CB 1.575 64.796 63.200 0.035 0.000 1.173 22 S HN 0.508 nan 8.310 nan 0.000 0.510 23 S N 0.429 116.157 115.700 0.046 0.000 2.368 23 S HA -0.158 4.312 4.470 0.000 0.000 0.225 23 S C 1.366 175.984 174.600 0.030 0.000 1.030 23 S CA 1.321 59.547 58.200 0.043 0.000 0.999 23 S CB -1.016 62.209 63.200 0.042 0.000 0.844 23 S HN 0.778 nan 8.310 nan 0.000 0.459 24 E N 1.642 121.857 120.200 0.024 0.000 2.031 24 E HA -0.125 4.225 4.350 0.000 0.000 0.193 24 E C 2.311 178.920 176.600 0.015 0.000 0.994 24 E CA 1.358 57.768 56.400 0.017 0.000 0.800 24 E CB -0.169 29.541 29.700 0.015 0.000 0.752 24 E HN 0.591 nan 8.360 nan 0.000 0.447 25 K N 0.582 120.993 120.400 0.019 0.000 2.057 25 K HA -0.098 4.222 4.320 0.000 0.000 0.206 25 K C 2.260 178.870 176.600 0.016 0.000 1.050 25 K CA 0.904 57.201 56.287 0.018 0.000 0.935 25 K CB -0.126 32.388 32.500 0.023 0.000 0.715 25 K HN 0.094 nan 8.250 nan 0.000 0.439 26 L N 0.945 122.181 121.223 0.021 0.000 2.046 26 L HA -0.182 4.158 4.340 0.000 0.000 0.208 26 L C 2.321 179.188 176.870 -0.005 0.000 1.077 26 L CA 1.025 55.871 54.840 0.011 0.000 0.747 26 L CB -0.492 41.579 42.059 0.020 0.000 0.896 26 L HN 0.171 nan 8.230 nan 0.000 0.432 27 L N -0.393 120.830 121.223 0.000 0.000 2.046 27 L HA -0.203 4.137 4.340 0.000 0.000 0.208 27 L C 2.893 179.757 176.870 -0.011 0.000 1.077 27 L CA 1.926 56.762 54.840 -0.007 0.000 0.747 27 L CB -1.122 40.938 42.059 0.001 0.000 0.896 27 L HN 0.477 nan 8.230 nan 0.000 0.432 28 T N -1.797 112.754 114.554 -0.005 0.000 2.746 28 T HA -0.164 4.186 4.350 0.000 0.000 0.267 28 T C 1.870 176.563 174.700 -0.011 0.000 1.039 28 T CA 1.020 63.116 62.100 -0.007 0.000 1.142 28 T CB -0.605 68.263 68.868 -0.001 0.000 0.866 28 T HN 0.214 nan 8.240 nan 0.000 0.444 29 L N 1.777 122.995 121.223 -0.009 0.000 2.046 29 L HA -0.062 4.278 4.340 0.000 0.000 0.208 29 L C 3.373 180.229 176.870 -0.024 0.000 1.077 29 L CA 1.786 56.619 54.840 -0.012 0.000 0.747 29 L CB -1.344 40.713 42.059 -0.003 0.000 0.896 29 L HN 0.547 nan 8.230 nan 0.000 0.432 30 T N -2.892 111.643 114.554 -0.032 0.000 2.708 30 T HA -0.166 4.184 4.350 0.000 0.000 0.266 30 T C 1.749 176.421 174.700 -0.047 0.000 1.037 30 T CA 1.488 63.559 62.100 -0.049 0.000 1.146 30 T CB -0.449 68.383 68.868 -0.059 0.000 0.865 30 T HN 0.214 nan 8.240 nan 0.000 0.435 31 N N 2.376 121.055 118.700 -0.036 0.000 2.120 31 N HA 0.064 4.804 4.740 0.000 0.000 0.188 31 N C 2.290 177.781 175.510 -0.031 0.000 1.024 31 N CA 1.535 54.565 53.050 -0.033 0.000 0.852 31 N CB -0.909 37.563 38.487 -0.025 0.000 1.003 31 N HN 0.643 nan 8.380 nan 0.000 0.424 32 A N 0.964 123.768 122.820 -0.027 0.000 1.933 32 A HA 0.004 4.324 4.320 0.000 0.000 0.218 32 A C 2.344 179.909 177.584 -0.032 0.000 1.175 32 A CA 1.874 53.895 52.037 -0.026 0.000 0.628 32 A CB -0.767 18.221 19.000 -0.020 0.000 0.814 32 A HN 0.318 nan 8.150 nan 0.000 0.444 33 A N -1.434 121.362 122.820 -0.039 0.000 1.972 33 A HA -0.062 4.258 4.320 0.000 0.000 0.219 33 A C 1.175 178.727 177.584 -0.052 0.000 1.169 33 A CA 1.751 53.758 52.037 -0.049 0.000 0.635 33 A CB -0.285 18.679 19.000 -0.059 0.000 0.810 33 A HN 0.613 nan 8.150 nan 0.000 0.446 34 N N -3.209 115.461 118.700 -0.050 0.000 3.018 34 N HA -0.122 4.618 4.740 0.000 0.000 0.209 34 N C -0.433 175.041 175.510 -0.060 0.000 0.928 34 N CA 0.886 53.906 53.050 -0.050 0.000 1.032 34 N CB -1.663 36.796 38.487 -0.047 0.000 1.036 34 N HN 0.227 nan 8.380 nan 0.000 0.552 35 V N 2.796 122.667 119.914 -0.072 0.000 2.546 35 V HA 0.383 4.503 4.120 0.000 0.000 0.284 35 V C -1.622 174.417 176.094 -0.092 0.000 1.050 35 V CA -1.013 61.232 62.300 -0.092 0.000 0.981 35 V CB 1.136 32.892 31.823 -0.112 0.000 0.990 35 V HN -0.002 nan 8.190 nan 0.000 0.474 36 P HA 0.192 nan 4.420 nan 0.000 0.271 36 P C -0.866 176.375 177.300 -0.099 0.000 1.218 36 P CA -0.397 62.650 63.100 -0.089 0.000 0.780 36 P CB 0.513 32.158 31.700 -0.092 0.000 0.901 37 D N 1.793 122.152 120.400 -0.069 0.000 2.304 37 D HA 0.206 4.846 4.640 0.000 0.000 0.250 37 D C 0.002 176.270 176.300 -0.054 0.000 1.107 37 D CA 0.276 54.241 54.000 -0.058 0.000 0.885 37 D CB 0.603 41.385 40.800 -0.030 0.000 1.192 37 D HN 0.372 nan 8.370 nan 0.000 0.436 38 E N 1.619 121.789 120.200 -0.051 0.000 2.216 38 E HA 0.180 4.530 4.350 0.000 0.000 0.260 38 E C 0.465 177.112 176.600 0.078 0.000 0.880 38 E CA -0.638 55.755 56.400 -0.012 0.000 0.765 38 E CB 1.282 30.911 29.700 -0.118 0.000 1.174 38 E HN 0.172 nan 8.360 nan 0.000 0.417 39 N N 2.321 121.074 118.700 0.089 0.000 2.120 39 N HA -0.125 4.615 4.740 0.000 0.000 0.188 39 N C 1.550 177.149 175.510 0.149 0.000 1.024 39 N CA 1.171 54.280 53.050 0.098 0.000 0.852 39 N CB 0.059 38.589 38.487 0.072 0.000 1.003 39 N HN 0.515 nan 8.380 nan 0.000 0.424 40 I N -0.502 120.192 120.570 0.207 0.000 2.226 40 I HA -0.240 3.930 4.170 0.000 0.000 0.245 40 I C 1.875 178.142 176.117 0.251 0.000 1.100 40 I CA 1.040 62.462 61.300 0.202 0.000 1.374 40 I CB -0.292 37.825 38.000 0.196 0.000 1.057 40 I HN 0.134 nan 8.210 nan 0.000 0.413 41 W N 0.827 122.165 121.300 0.063 0.000 2.378 41 W HA -0.072 4.588 4.660 0.000 0.000 0.313 41 W C 2.831 179.436 176.519 0.143 0.000 1.197 41 W CA 1.187 58.592 57.345 0.099 0.000 1.304 41 W CB -1.224 28.263 29.460 0.045 0.000 1.148 41 W HN 0.021 nan 8.180 nan 0.000 0.494 42 A N 0.293 123.272 122.820 0.266 0.000 1.972 42 A HA -0.204 4.116 4.320 0.000 0.000 0.219 42 A C 1.747 179.457 177.584 0.210 0.000 1.169 42 A CA 2.078 54.229 52.037 0.190 0.000 0.635 42 A CB -0.826 18.228 19.000 0.090 0.000 0.810 42 A HN 0.228 nan 8.150 nan 0.000 0.446 43 D N -0.012 120.489 120.400 0.168 0.000 2.117 43 D HA -0.112 4.528 4.640 0.000 0.000 0.197 43 D C 1.880 178.252 176.300 0.119 0.000 0.987 43 D CA 1.110 55.182 54.000 0.120 0.000 0.829 43 D CB -0.286 40.564 40.800 0.084 0.000 0.961 43 D HN 0.520 nan 8.370 nan 0.000 0.460 44 I N 0.098 120.753 120.570 0.143 0.000 2.226 44 I HA -0.262 3.908 4.170 0.000 0.000 0.245 44 I C 2.254 178.423 176.117 0.085 0.000 1.100 44 I CA 0.837 62.188 61.300 0.086 0.000 1.374 44 I CB -0.163 37.863 38.000 0.043 0.000 1.057 44 I HN -0.104 nan 8.210 nan 0.000 0.413 45 F N 0.672 120.640 119.950 0.031 0.000 2.134 45 F HA -0.250 4.277 4.527 0.000 0.000 0.299 45 F C 2.591 178.406 175.800 0.025 0.000 1.097 45 F CA 1.473 59.494 58.000 0.035 0.000 1.264 45 F CB -0.340 38.698 39.000 0.062 0.000 1.001 45 F HN 0.018 nan 8.300 nan 0.000 0.479 46 A N -0.218 122.715 122.820 0.188 0.000 1.902 46 A HA -0.207 4.113 4.320 0.000 0.000 0.217 46 A C 2.124 179.733 177.584 0.041 0.000 1.181 46 A CA 1.687 53.786 52.037 0.104 0.000 0.623 46 A CB -0.566 18.486 19.000 0.087 0.000 0.818 46 A HN 0.319 nan 8.150 nan 0.000 0.443 47 K N -0.362 120.052 120.400 0.024 0.000 2.057 47 K HA -0.038 4.282 4.320 0.000 0.000 0.207 47 K C 2.308 178.883 176.600 -0.043 0.000 1.049 47 K CA 1.068 57.350 56.287 -0.007 0.000 0.931 47 K CB -0.298 32.196 32.500 -0.009 0.000 0.714 47 K HN 0.445 nan 8.250 nan 0.000 0.440 48 A N 1.305 124.069 122.820 -0.092 0.000 1.877 48 A HA -0.129 4.191 4.320 0.000 0.000 0.216 48 A C 2.066 179.592 177.584 -0.097 0.000 1.186 48 A CA 1.255 53.212 52.037 -0.134 0.000 0.620 48 A CB -0.643 18.194 19.000 -0.272 0.000 0.822 48 A HN 0.169 nan 8.150 nan 0.000 0.443 49 L N -0.075 121.102 121.223 -0.077 0.000 2.201 49 L HA -0.090 4.250 4.340 0.000 0.000 0.212 49 L C 0.058 176.921 176.870 -0.011 0.000 1.105 49 L CA 0.057 54.878 54.840 -0.032 0.000 0.775 49 L CB -0.826 41.239 42.059 0.011 0.000 0.913 49 L HN 0.248 nan 8.230 nan 0.000 0.440 50 D N 0.846 121.241 120.400 -0.008 0.000 2.506 50 D HA 0.108 4.748 4.640 0.000 0.000 0.234 50 D C 1.272 177.566 176.300 -0.010 0.000 1.143 50 D CA 1.360 55.358 54.000 -0.003 0.000 0.871 50 D CB 0.576 41.374 40.800 -0.003 0.000 1.190 50 D HN 0.290 nan 8.370 nan 0.000 0.459 51 G N 1.825 110.622 108.800 -0.005 0.000 2.168 51 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 51 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 51 G C 0.130 175.026 174.900 -0.007 0.000 0.997 51 G CA 0.280 45.376 45.100 -0.006 0.000 0.708 51 G HN 0.553 nan 8.290 nan 0.000 0.520 52 Q N -0.266 119.531 119.800 -0.005 0.000 2.274 52 Q HA 0.383 4.723 4.340 0.000 0.000 0.260 52 Q C -0.386 175.616 176.000 0.003 0.000 0.974 52 Q CA -0.982 54.819 55.803 -0.003 0.000 0.876 52 Q CB 0.855 29.589 28.738 -0.006 0.000 1.297 52 Q HN 0.182 nan 8.270 nan 0.000 0.446 53 N N 2.930 121.633 118.700 0.004 0.000 2.406 53 N HA 0.026 4.766 4.740 0.000 0.000 0.269 53 N C 0.614 176.135 175.510 0.017 0.000 1.210 53 N CA 0.287 53.342 53.050 0.009 0.000 0.966 53 N CB 0.506 38.995 38.487 0.004 0.000 1.293 53 N HN 0.562 nan 8.380 nan 0.000 0.491 54 L N 1.880 123.117 121.223 0.022 0.000 2.083 54 L HA -0.167 4.173 4.340 0.000 0.000 0.209 54 L C 2.063 178.958 176.870 0.042 0.000 1.083 54 L CA 1.210 56.068 54.840 0.031 0.000 0.752 54 L CB -0.145 41.932 42.059 0.030 0.000 0.899 54 L HN 0.430 nan 8.230 nan 0.000 0.433 55 K N -0.013 120.407 120.400 0.034 0.000 2.009 55 K HA -0.185 4.135 4.320 0.000 0.000 0.210 55 K C 1.756 178.379 176.600 0.039 0.000 1.049 55 K CA 1.709 58.018 56.287 0.036 0.000 0.929 55 K CB -0.219 32.295 32.500 0.024 0.000 0.714 55 K HN 0.242 nan 8.250 nan 0.000 0.440 56 D N 0.955 121.369 120.400 0.023 0.000 2.117 56 D HA -0.106 4.534 4.640 0.000 0.000 0.198 56 D C 1.989 178.294 176.300 0.008 0.000 0.982 56 D CA 0.919 54.922 54.000 0.006 0.000 0.828 56 D CB -0.180 40.616 40.800 -0.007 0.000 0.967 56 D HN 0.116 nan 8.370 nan 0.000 0.464 57 L N 0.304 121.552 121.223 0.042 0.000 2.046 57 L HA -0.132 4.208 4.340 0.000 0.000 0.208 57 L C 2.489 179.511 176.870 0.253 0.000 1.077 57 L CA 0.640 55.532 54.840 0.088 0.000 0.747 57 L CB -0.494 41.630 42.059 0.109 0.000 0.896 57 L HN 0.037 nan 8.230 nan 0.000 0.432 58 L N -0.641 120.747 121.223 0.276 0.000 2.263 58 L HA -0.209 4.131 4.340 0.000 0.000 0.216 58 L C 2.011 179.237 176.870 0.593 0.000 1.111 58 L CA 0.752 55.811 54.840 0.365 0.000 0.773 58 L CB -0.424 41.728 42.059 0.154 0.000 0.906 58 L HN 0.152 nan 8.230 nan 0.000 0.439 59 V N -2.043 118.072 119.914 0.336 0.000 3.661 59 V HA 0.148 4.268 4.120 0.000 0.000 0.271 59 V C 0.456 176.508 176.094 -0.069 0.000 1.315 59 V CA 0.253 62.681 62.300 0.213 0.000 1.072 59 V CB -0.233 31.619 31.823 0.048 0.000 0.830 59 V HN 0.349 nan 8.190 nan 0.000 0.443 60 N N -0.628 117.536 118.700 -0.893 0.000 2.890 60 N HA 0.675 5.415 4.740 0.000 0.000 0.317 60 N C -0.656 174.196 175.510 -1.097 0.000 1.355 60 N CA -0.529 52.084 53.050 -0.728 0.000 0.803 60 N CB 1.786 39.817 38.487 -0.759 0.000 1.465 60 N HN 0.013 nan 8.380 nan 0.000 0.591 61 F N -1.201 118.745 119.950 -0.007 0.000 1.737 61 F HA -0.014 4.513 4.527 0.000 0.000 0.221 61 F C -0.042 175.755 175.800 -0.005 0.000 0.933 61 F CA 0.286 58.281 58.000 -0.008 0.000 2.378 61 F CB -1.335 37.660 39.000 -0.007 0.000 3.341 61 F HN 0.643 nan 8.300 nan 0.000 0.294 62 S N 0.000 115.717 115.700 0.028 0.000 2.498 62 S HA 0.000 4.470 4.470 0.000 0.000 0.327 62 S CA 0.000 58.224 58.200 0.039 0.000 1.107 62 S CB 0.000 63.237 63.200 0.062 0.000 0.593 62 S HN 0.000 nan 8.310 nan 0.000 0.517