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 1k1f_1_H DATA FIRST_RESID 4 DATA SEQUENCE PVGFAEAWKA QFPDSEPPRX ELRSVGDIEQ ELERAKASIR RLEQEVNQER DATA SEQUENCE FRXIYLQTLL AKE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.375 177.300 0.125 0.000 1.155 4 P CA 0.000 63.157 63.100 0.096 0.000 0.800 4 P CB 0.000 31.733 31.700 0.055 0.000 0.726 5 V N -0.717 119.249 119.914 0.088 0.000 2.379 5 V HA 0.195 4.315 4.120 -0.001 0.000 0.245 5 V C 2.318 178.466 176.094 0.090 0.000 1.044 5 V CA 2.132 64.476 62.300 0.074 0.000 1.036 5 V CB -1.659 30.192 31.823 0.048 0.000 0.664 5 V HN 0.199 nan 8.190 nan 0.000 0.453 6 G N -0.248 108.616 108.800 0.106 0.000 2.446 6 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 6 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 6 G C 1.501 176.503 174.900 0.171 0.000 1.168 6 G CA 1.291 46.460 45.100 0.115 0.000 0.771 6 G HN 0.559 nan 8.290 nan 0.000 0.551 7 F N 2.422 122.412 119.950 0.067 0.000 2.146 7 F HA 0.198 4.724 4.527 -0.001 0.000 0.298 7 F C 2.727 178.618 175.800 0.152 0.000 1.096 7 F CA 1.013 59.077 58.000 0.108 0.000 1.275 7 F CB -0.439 38.608 39.000 0.078 0.000 1.008 7 F HN 0.233 nan 8.300 nan 0.000 0.480 8 A N 0.463 123.286 122.820 0.005 0.000 1.858 8 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 8 A C 2.159 179.727 177.584 -0.027 0.000 1.190 8 A CA 1.938 53.916 52.037 -0.098 0.000 0.617 8 A CB -1.035 17.965 19.000 -0.001 0.000 0.827 8 A HN 0.541 nan 8.150 nan 0.000 0.443 9 E N -0.305 119.902 120.200 0.011 0.000 2.085 9 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 9 E C 2.239 178.837 176.600 -0.004 0.000 0.994 9 E CA 1.055 57.464 56.400 0.014 0.000 0.801 9 E CB -0.318 29.392 29.700 0.018 0.000 0.743 9 E HN 0.613 nan 8.360 nan 0.000 0.453 10 A N 1.367 124.182 122.820 -0.008 0.000 2.067 10 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 10 A C 1.810 179.340 177.584 -0.090 0.000 1.158 10 A CA 0.726 52.739 52.037 -0.039 0.000 0.661 10 A CB -0.715 18.296 19.000 0.018 0.000 0.801 10 A HN 0.530 nan 8.150 nan 0.000 0.452 11 W N 1.098 122.225 121.300 -0.290 0.000 2.441 11 W HA -0.071 4.588 4.660 -0.001 0.000 0.302 11 W C 1.608 178.051 176.519 -0.126 0.000 1.191 11 W CA 1.657 58.862 57.345 -0.234 0.000 1.327 11 W CB -0.322 28.879 29.460 -0.432 0.000 1.128 11 W HN 0.307 nan 8.180 nan 0.000 0.522 12 K N 0.443 120.951 120.400 0.180 0.000 2.097 12 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 12 K C 2.267 178.826 176.600 -0.069 0.000 1.049 12 K CA 1.533 57.883 56.287 0.106 0.000 0.933 12 K CB -0.515 32.045 32.500 0.100 0.000 0.717 12 K HN 0.067 nan 8.250 nan 0.000 0.442 13 A N 1.432 124.181 122.820 -0.118 0.000 1.972 13 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 13 A C 1.968 179.379 177.584 -0.288 0.000 1.169 13 A CA 1.341 53.283 52.037 -0.159 0.000 0.635 13 A CB -0.251 18.669 19.000 -0.132 0.000 0.810 13 A HN 0.314 nan 8.150 nan 0.000 0.446 14 Q N -1.909 117.577 119.800 -0.524 0.000 2.165 14 Q HA 0.125 4.465 4.340 -0.001 0.000 0.197 14 Q C -0.498 174.888 176.000 -1.023 0.000 0.952 14 Q CA 0.533 55.773 55.803 -0.939 0.000 0.848 14 Q CB 0.219 27.996 28.738 -1.601 0.000 0.931 14 Q HN 0.713 nan 8.270 nan 0.000 0.470 15 F N 0.211 119.952 119.950 -0.349 0.000 2.453 15 F HA 0.327 4.853 4.527 -0.001 0.000 0.358 15 F C -2.008 173.713 175.800 -0.133 0.000 1.129 15 F CA -2.174 55.639 58.000 -0.312 0.000 1.200 15 F CB 1.343 39.985 39.000 -0.596 0.000 1.431 15 F HN -0.076 nan 8.300 nan 0.000 0.503 16 P HA -0.125 nan 4.420 nan 0.000 0.225 16 P C 0.719 178.064 177.300 0.074 0.000 1.148 16 P CA 1.316 64.438 63.100 0.037 0.000 0.779 16 P CB 0.290 31.990 31.700 0.001 0.000 0.780 17 D N -1.951 118.505 120.400 0.094 0.000 2.355 17 D HA 0.083 4.723 4.640 -0.001 0.000 0.206 17 D C 0.689 177.064 176.300 0.124 0.000 1.010 17 D CA 0.647 54.700 54.000 0.089 0.000 0.875 17 D CB 0.197 41.037 40.800 0.066 0.000 0.966 17 D HN 0.115 nan 8.370 nan 0.000 0.512 18 S N 0.595 116.414 115.700 0.198 0.000 2.713 18 S HA 0.358 4.827 4.470 -0.001 0.000 0.283 18 S C -0.205 174.618 174.600 0.373 0.000 1.161 18 S CA -0.689 57.683 58.200 0.287 0.000 0.999 18 S CB 1.537 64.950 63.200 0.356 0.000 1.039 18 S HN -0.028 nan 8.310 nan 0.000 0.548 19 E N 1.339 121.710 120.200 0.285 0.000 2.151 19 E HA 0.424 4.774 4.350 -0.001 0.000 0.275 19 E C -2.796 173.718 176.600 -0.144 0.000 0.936 19 E CA -2.303 54.162 56.400 0.108 0.000 0.777 19 E CB 0.008 29.727 29.700 0.031 0.000 1.108 19 E HN 0.149 nan 8.360 nan 0.000 0.401 20 P HA -0.001 nan 4.420 nan 0.000 0.260 20 P C -2.236 174.701 177.300 -0.604 0.000 1.185 20 P CA -0.638 61.906 63.100 -0.927 0.000 0.763 20 P CB -0.301 31.116 31.700 -0.472 0.000 0.776 21 P HA -0.003 nan 4.420 nan 0.000 0.262 21 P C -0.074 177.131 177.300 -0.158 0.000 1.182 21 P CA 0.556 63.451 63.100 -0.342 0.000 0.761 21 P CB 0.921 32.432 31.700 -0.315 0.000 0.795 25 L N 4.075 125.271 121.223 -0.045 0.000 2.784 25 L HA 0.339 4.678 4.340 -0.001 0.000 0.241 25 L C 1.769 178.617 176.870 -0.037 0.000 1.352 25 L CA -0.402 54.409 54.840 -0.048 0.000 0.911 25 L CB 0.190 42.208 42.059 -0.069 0.000 1.227 25 L HN 0.285 nan 8.230 nan 0.000 0.501 26 R N -0.685 119.797 120.500 -0.029 0.000 2.140 26 R HA 0.140 4.479 4.340 -0.001 0.000 0.213 26 R C 0.732 177.020 176.300 -0.020 0.000 1.059 26 R CA 0.411 56.498 56.100 -0.022 0.000 1.000 26 R CB -0.042 30.247 30.300 -0.018 0.000 0.910 26 R HN 0.430 nan 8.270 nan 0.000 0.455 27 S N -0.559 115.128 115.700 -0.021 0.000 2.677 27 S HA 0.386 4.856 4.470 -0.001 0.000 0.304 27 S C 1.151 175.739 174.600 -0.021 0.000 1.108 27 S CA -0.827 57.362 58.200 -0.018 0.000 0.944 27 S CB 2.193 65.384 63.200 -0.016 0.000 1.127 27 S HN -0.145 nan 8.310 nan 0.000 0.511 28 V N 1.641 121.544 119.914 -0.018 0.000 2.343 28 V HA -0.043 4.076 4.120 -0.001 0.000 0.247 28 V C 2.778 178.861 176.094 -0.018 0.000 1.051 28 V CA 2.450 64.739 62.300 -0.018 0.000 1.036 28 V CB -1.672 30.142 31.823 -0.014 0.000 0.654 28 V HN 1.069 nan 8.190 nan 0.000 0.451 29 G N -0.701 108.090 108.800 -0.015 0.000 2.469 29 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 29 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 29 G C 1.385 176.275 174.900 -0.017 0.000 1.136 29 G CA 1.103 46.194 45.100 -0.014 0.000 0.759 29 G HN 0.485 nan 8.290 nan 0.000 0.562 30 D N 0.426 120.814 120.400 -0.020 0.000 2.084 30 D HA -0.040 4.600 4.640 -0.001 0.000 0.196 30 D C 2.699 178.981 176.300 -0.030 0.000 0.985 30 D CA 0.537 54.522 54.000 -0.025 0.000 0.826 30 D CB -0.049 40.735 40.800 -0.028 0.000 0.978 30 D HN 0.342 nan 8.370 nan 0.000 0.456 31 I N 1.246 121.795 120.570 -0.034 0.000 2.127 31 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 31 I C 2.308 178.406 176.117 -0.031 0.000 1.075 31 I CA 1.181 62.457 61.300 -0.040 0.000 1.334 31 I CB -0.319 37.656 38.000 -0.041 0.000 1.040 31 I HN -0.004 nan 8.210 nan 0.000 0.405 32 E N 0.240 120.426 120.200 -0.023 0.000 2.160 32 E HA -0.309 4.040 4.350 -0.001 0.000 0.195 32 E C 2.159 178.750 176.600 -0.015 0.000 0.991 32 E CA 1.157 57.547 56.400 -0.017 0.000 0.810 32 E CB -0.140 29.552 29.700 -0.013 0.000 0.742 32 E HN 0.511 nan 8.360 nan 0.000 0.466 33 Q N 0.538 120.328 119.800 -0.017 0.000 2.119 33 Q HA -0.174 4.165 4.340 -0.001 0.000 0.201 33 Q C 1.834 177.826 176.000 -0.015 0.000 0.972 33 Q CA 0.924 56.719 55.803 -0.014 0.000 0.847 33 Q CB 0.272 29.001 28.738 -0.014 0.000 0.903 33 Q HN 0.152 nan 8.270 nan 0.000 0.433 34 E N 0.412 120.600 120.200 -0.021 0.000 2.150 34 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 34 E C 2.007 178.598 176.600 -0.014 0.000 0.985 34 E CA 0.576 56.963 56.400 -0.022 0.000 0.814 34 E CB -0.087 29.589 29.700 -0.039 0.000 0.752 34 E HN 0.305 nan 8.360 nan 0.000 0.466 35 L N 1.802 123.017 121.223 -0.015 0.000 2.056 35 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 35 L C 1.985 178.856 176.870 0.001 0.000 1.078 35 L CA 1.696 56.532 54.840 -0.006 0.000 0.749 35 L CB -0.303 41.751 42.059 -0.009 0.000 0.901 35 L HN -0.088 nan 8.230 nan 0.000 0.433 36 E N -0.056 120.142 120.200 -0.002 0.000 2.077 36 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 36 E C 2.294 178.895 176.600 0.002 0.000 0.989 36 E CA 1.369 57.769 56.400 -0.000 0.000 0.800 36 E CB -0.457 29.241 29.700 -0.003 0.000 0.746 36 E HN 0.553 nan 8.360 nan 0.000 0.452 37 R N 0.859 121.360 120.500 0.001 0.000 2.115 37 R HA -0.055 4.285 4.340 -0.001 0.000 0.230 37 R C 2.205 178.511 176.300 0.011 0.000 1.111 37 R CA 1.196 57.298 56.100 0.004 0.000 0.976 37 R CB -0.094 30.207 30.300 0.001 0.000 0.870 37 R HN 0.139 nan 8.270 nan 0.000 0.445 38 A N 1.281 124.110 122.820 0.015 0.000 1.873 38 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 38 A C 1.948 179.547 177.584 0.025 0.000 1.186 38 A CA 1.411 53.465 52.037 0.028 0.000 0.616 38 A CB -0.280 18.742 19.000 0.037 0.000 0.823 38 A HN 0.321 nan 8.150 nan 0.000 0.442 39 K N -0.193 120.218 120.400 0.019 0.000 2.097 39 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 39 K C 2.238 178.846 176.600 0.012 0.000 1.049 39 K CA 1.104 57.400 56.287 0.016 0.000 0.933 39 K CB -0.300 32.207 32.500 0.012 0.000 0.717 39 K HN 0.445 nan 8.250 nan 0.000 0.442 40 A N 0.932 123.758 122.820 0.010 0.000 1.930 40 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 40 A C 2.140 179.729 177.584 0.008 0.000 1.175 40 A CA 1.648 53.689 52.037 0.007 0.000 0.627 40 A CB -0.374 18.629 19.000 0.004 0.000 0.815 40 A HN 0.160 nan 8.150 nan 0.000 0.443 41 S N -0.314 115.393 115.700 0.012 0.000 2.423 41 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 41 S C 1.672 176.279 174.600 0.013 0.000 1.014 41 S CA 1.147 59.354 58.200 0.013 0.000 0.965 41 S CB -0.378 62.832 63.200 0.017 0.000 0.785 41 S HN 0.548 nan 8.310 nan 0.000 0.495 42 I N 1.051 121.631 120.570 0.015 0.000 2.406 42 I HA -0.080 4.090 4.170 -0.001 0.000 0.249 42 I C 2.551 178.674 176.117 0.011 0.000 1.122 42 I CA 0.856 62.165 61.300 0.015 0.000 1.431 42 I CB -0.157 37.855 38.000 0.020 0.000 1.087 42 I HN 0.144 nan 8.210 nan 0.000 0.424 43 R N 0.627 121.132 120.500 0.009 0.000 2.092 43 R HA -0.097 4.243 4.340 -0.001 0.000 0.231 43 R C 2.406 178.707 176.300 0.003 0.000 1.119 43 R CA 1.150 57.253 56.100 0.005 0.000 0.970 43 R CB -0.199 30.103 30.300 0.003 0.000 0.864 43 R HN 0.345 nan 8.270 nan 0.000 0.440 44 R N 0.011 120.513 120.500 0.003 0.000 2.073 44 R HA -0.045 4.295 4.340 -0.001 0.000 0.229 44 R C 2.045 178.347 176.300 0.004 0.000 1.120 44 R CA 0.760 56.862 56.100 0.002 0.000 0.967 44 R CB -0.324 29.977 30.300 0.003 0.000 0.862 44 R HN 0.027 nan 8.270 nan 0.000 0.436 45 L N 1.116 122.342 121.223 0.006 0.000 2.083 45 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 45 L C 2.121 178.996 176.870 0.009 0.000 1.083 45 L CA 1.753 56.597 54.840 0.007 0.000 0.752 45 L CB -0.580 41.482 42.059 0.006 0.000 0.899 45 L HN 0.086 nan 8.230 nan 0.000 0.433 46 E N -1.067 119.139 120.200 0.009 0.000 2.285 46 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 46 E C 2.115 178.720 176.600 0.008 0.000 0.997 46 E CA 0.633 57.039 56.400 0.010 0.000 0.845 46 E CB 0.111 29.817 29.700 0.010 0.000 0.782 46 E HN 0.474 nan 8.360 nan 0.000 0.491 47 Q N 0.429 120.231 119.800 0.003 0.000 2.096 47 Q HA -0.062 4.278 4.340 -0.001 0.000 0.197 47 Q C 1.674 177.675 176.000 0.002 0.000 0.964 47 Q CA 1.623 57.424 55.803 -0.004 0.000 0.838 47 Q CB 0.057 28.789 28.738 -0.009 0.000 0.906 47 Q HN 0.313 nan 8.270 nan 0.000 0.444 48 E N -0.695 119.509 120.200 0.007 0.000 2.072 48 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 48 E C 1.979 178.594 176.600 0.024 0.000 0.985 48 E CA 1.357 57.765 56.400 0.014 0.000 0.801 48 E CB 0.097 29.805 29.700 0.012 0.000 0.750 48 E HN 0.204 nan 8.360 nan 0.000 0.452 49 V N 1.767 121.694 119.914 0.023 0.000 2.427 49 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 49 V C 1.759 177.879 176.094 0.042 0.000 1.051 49 V CA 1.817 64.135 62.300 0.030 0.000 1.048 49 V CB -0.651 31.187 31.823 0.024 0.000 0.666 49 V HN 0.279 nan 8.190 nan 0.000 0.456 50 N N -0.335 118.387 118.700 0.037 0.000 2.244 50 N HA -0.194 4.545 4.740 -0.001 0.000 0.183 50 N C 1.942 177.498 175.510 0.076 0.000 1.016 50 N CA 1.017 54.096 53.050 0.048 0.000 0.866 50 N CB -0.075 38.425 38.487 0.021 0.000 0.980 50 N HN 0.612 nan 8.380 nan 0.000 0.430 51 Q N 0.428 120.263 119.800 0.058 0.000 2.123 51 Q HA -0.063 4.277 4.340 -0.001 0.000 0.199 51 Q C 1.417 177.504 176.000 0.145 0.000 0.966 51 Q CA 0.728 56.583 55.803 0.085 0.000 0.845 51 Q CB 0.166 28.927 28.738 0.038 0.000 0.907 51 Q HN 0.341 nan 8.270 nan 0.000 0.439 52 E N 0.958 121.217 120.200 0.099 0.000 2.106 52 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 52 E C 1.918 178.577 176.600 0.098 0.000 0.984 52 E CA 0.851 57.305 56.400 0.090 0.000 0.806 52 E CB -0.046 29.688 29.700 0.058 0.000 0.750 52 E HN 0.312 nan 8.360 nan 0.000 0.458 53 R N -0.148 120.414 120.500 0.104 0.000 2.075 53 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 53 R C 2.297 178.675 176.300 0.131 0.000 1.126 53 R CA 1.108 57.265 56.100 0.095 0.000 0.963 53 R CB -0.462 29.891 30.300 0.088 0.000 0.858 53 R HN 0.109 nan 8.270 nan 0.000 0.435 54 F N 2.091 122.058 119.950 0.029 0.000 2.095 54 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 54 F C 1.197 177.038 175.800 0.068 0.000 1.104 54 F CA 1.348 59.369 58.000 0.035 0.000 1.232 54 F CB -0.083 38.924 39.000 0.012 0.000 0.987 54 F HN -0.158 nan 8.300 nan 0.000 0.475 58 Y N 3.096 123.212 120.300 -0.307 0.000 2.181 58 Y HA -0.091 4.458 4.550 -0.000 0.000 0.288 58 Y C 2.170 177.981 175.900 -0.149 0.000 1.146 58 Y CA 2.092 60.027 58.100 -0.275 0.000 1.164 58 Y CB -0.192 38.045 38.460 -0.370 0.000 0.982 58 Y HN 0.080 nan 8.280 nan 0.000 0.515 59 L N -0.326 120.779 121.223 -0.198 0.000 2.027 59 L HA -0.202 4.137 4.340 -0.001 0.000 0.206 59 L C 2.533 179.284 176.870 -0.198 0.000 1.074 59 L CA 1.639 56.330 54.840 -0.248 0.000 0.745 59 L CB -0.624 41.382 42.059 -0.090 0.000 0.898 59 L HN 0.177 nan 8.230 nan 0.000 0.433 60 Q N -0.310 119.414 119.800 -0.127 0.000 2.226 60 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 60 Q C 2.009 177.941 176.000 -0.115 0.000 0.975 60 Q CA 1.965 57.709 55.803 -0.097 0.000 0.866 60 Q CB -0.210 28.491 28.738 -0.063 0.000 0.915 60 Q HN 0.374 nan 8.270 nan 0.000 0.440 61 T N 0.114 114.578 114.554 -0.150 0.000 2.812 61 T HA -0.041 4.309 4.350 -0.001 0.000 0.264 61 T C 1.616 176.205 174.700 -0.185 0.000 1.042 61 T CA 0.980 62.994 62.100 -0.145 0.000 1.140 61 T CB -0.144 68.643 68.868 -0.137 0.000 0.870 61 T HN 0.216 nan 8.240 nan 0.000 0.445 62 L N 0.443 121.485 121.223 -0.302 0.000 2.056 62 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 62 L C 2.524 179.292 176.870 -0.172 0.000 1.078 62 L CA 0.927 55.594 54.840 -0.288 0.000 0.749 62 L CB -0.501 41.303 42.059 -0.426 0.000 0.901 62 L HN 0.261 nan 8.230 nan 0.000 0.433 63 L N -0.248 120.884 121.223 -0.152 0.000 1.971 63 L HA -0.305 4.034 4.340 -0.001 0.000 0.215 63 L C 2.839 179.661 176.870 -0.079 0.000 1.072 63 L CA 1.732 56.513 54.840 -0.098 0.000 0.758 63 L CB -0.518 41.492 42.059 -0.081 0.000 0.889 63 L HN 0.307 nan 8.230 nan 0.000 0.433 64 A N 0.154 122.927 122.820 -0.078 0.000 1.894 64 A HA -0.310 4.010 4.320 -0.001 0.000 0.220 64 A C 1.736 179.289 177.584 -0.052 0.000 1.237 64 A CA 2.224 54.225 52.037 -0.059 0.000 0.660 64 A CB -0.712 18.253 19.000 -0.058 0.000 0.835 64 A HN 0.450 nan 8.150 nan 0.000 0.461 65 K N 0.034 120.399 120.400 -0.059 0.000 3.233 65 K HA 0.246 4.566 4.320 -0.001 0.000 0.283 65 K C -0.229 176.345 176.600 -0.044 0.000 1.209 65 K CA 0.421 56.681 56.287 -0.046 0.000 1.197 65 K CB -0.155 32.318 32.500 -0.045 0.000 1.431 65 K HN 0.516 nan 8.250 nan 0.000 0.326 66 E N 0.000 120.175 120.200 -0.042 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 66 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 66 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440