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_E DATA FIRST_RESID 3 DATA SEQUENCE DPVGFAEAWK AQFPDSEPPR XELRSVGDIE QELERAKASI RRLEQEVNQE DATA SEQUENCE RFRXIYLQTL LAKEK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.331 176.300 0.051 0.000 2.045 3 D CA 0.000 54.011 54.000 0.018 0.000 0.868 3 D CB 0.000 40.805 40.800 0.009 0.000 0.688 4 P HA -0.023 nan 4.420 nan 0.000 0.220 4 P C 0.087 177.466 177.300 0.132 0.000 1.000 4 P CA 0.759 63.961 63.100 0.171 0.000 1.063 4 P CB 0.265 32.074 31.700 0.183 0.000 1.023 5 V N 2.090 122.086 119.914 0.137 0.000 3.273 5 V HA 0.101 4.221 4.120 0.001 0.000 0.208 5 V C 2.001 178.153 176.094 0.096 0.000 1.464 5 V CA 1.217 63.570 62.300 0.087 0.000 1.270 5 V CB -0.329 31.530 31.823 0.060 0.000 1.161 5 V HN 0.456 nan 8.190 nan 0.000 0.512 6 G N -0.601 108.273 108.800 0.123 0.000 2.494 6 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 6 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 6 G C 1.335 176.343 174.900 0.179 0.000 1.140 6 G CA 0.910 46.082 45.100 0.120 0.000 0.801 6 G HN 0.417 nan 8.290 nan 0.000 0.536 7 F N 2.624 122.618 119.950 0.073 0.000 2.098 7 F HA 0.185 4.712 4.527 0.000 0.000 0.294 7 F C 2.647 178.546 175.800 0.164 0.000 1.107 7 F CA 1.191 59.260 58.000 0.115 0.000 1.234 7 F CB -0.534 38.514 39.000 0.081 0.000 1.002 7 F HN 0.176 nan 8.300 nan 0.000 0.472 8 A N -0.022 122.753 122.820 -0.075 0.000 2.084 8 A HA -0.205 4.115 4.320 0.001 0.000 0.221 8 A C 2.087 179.655 177.584 -0.028 0.000 1.161 8 A CA 1.997 53.928 52.037 -0.178 0.000 0.653 8 A CB -0.822 18.140 19.000 -0.064 0.000 0.802 8 A HN 0.651 nan 8.150 nan 0.000 0.457 9 E N -0.551 119.662 120.200 0.022 0.000 2.030 9 E HA 0.052 4.403 4.350 0.001 0.000 0.189 9 E C 2.387 179.014 176.600 0.045 0.000 0.974 9 E CA 0.661 57.086 56.400 0.042 0.000 0.807 9 E CB -0.303 29.422 29.700 0.041 0.000 0.771 9 E HN 0.541 nan 8.360 nan 0.000 0.451 10 A N 1.953 124.800 122.820 0.045 0.000 2.032 10 A HA -0.199 4.121 4.320 0.001 0.000 0.221 10 A C 1.819 179.401 177.584 -0.003 0.000 1.165 10 A CA 1.101 53.149 52.037 0.018 0.000 0.645 10 A CB -0.849 18.188 19.000 0.062 0.000 0.807 10 A HN 0.540 nan 8.150 nan 0.000 0.453 11 W N 0.996 122.201 121.300 -0.158 0.000 2.381 11 W HA -0.127 4.533 4.660 0.000 0.000 0.323 11 W C 1.576 178.107 176.519 0.020 0.000 1.194 11 W CA 1.884 59.179 57.345 -0.083 0.000 1.296 11 W CB -0.614 28.631 29.460 -0.358 0.000 1.175 11 W HN 0.313 nan 8.180 nan 0.000 0.465 12 K N 0.446 121.050 120.400 0.340 0.000 2.442 12 K HA -0.104 4.216 4.320 0.001 0.000 0.199 12 K C 2.049 178.673 176.600 0.039 0.000 1.044 12 K CA 1.032 57.452 56.287 0.222 0.000 0.941 12 K CB -0.235 32.369 32.500 0.173 0.000 0.759 12 K HN 0.123 nan 8.250 nan 0.000 0.472 13 A N 1.483 124.284 122.820 -0.032 0.000 1.843 13 A HA -0.133 4.187 4.320 0.001 0.000 0.213 13 A C 2.072 179.519 177.584 -0.228 0.000 1.239 13 A CA 0.735 52.714 52.037 -0.098 0.000 0.606 13 A CB -0.422 18.528 19.000 -0.083 0.000 0.903 13 A HN 0.172 nan 8.150 nan 0.000 0.455 14 Q N -0.988 118.564 119.800 -0.413 0.000 2.014 14 Q HA -0.160 4.180 4.340 0.001 0.000 0.207 14 Q C -0.371 175.105 176.000 -0.872 0.000 0.993 14 Q CA 1.386 56.720 55.803 -0.781 0.000 0.850 14 Q CB -0.273 27.681 28.738 -1.307 0.000 0.916 14 Q HN 0.671 nan 8.270 nan 0.000 0.417 15 F N 0.703 120.466 119.950 -0.311 0.000 2.300 15 F HA 0.254 4.781 4.527 0.000 0.000 0.364 15 F C -1.671 174.033 175.800 -0.160 0.000 1.090 15 F CA -2.388 55.444 58.000 -0.281 0.000 1.200 15 F CB 0.884 39.601 39.000 -0.471 0.000 1.493 15 F HN 0.011 nan 8.300 nan 0.000 0.518 16 P HA -0.139 nan 4.420 nan 0.000 0.223 16 P C 0.100 177.439 177.300 0.064 0.000 1.151 16 P CA 1.094 64.210 63.100 0.025 0.000 0.787 16 P CB 0.130 31.825 31.700 -0.009 0.000 0.788 17 D N 0.319 120.762 120.400 0.071 0.000 3.110 17 D HA 0.159 4.799 4.640 0.001 0.000 0.254 17 D C 0.114 176.475 176.300 0.100 0.000 1.283 17 D CA -0.559 53.484 54.000 0.072 0.000 0.944 17 D CB -0.281 40.550 40.800 0.051 0.000 1.066 17 D HN 0.137 nan 8.370 nan 0.000 0.496 18 S N -0.874 114.914 115.700 0.148 0.000 2.880 18 S HA 0.582 5.052 4.470 0.001 0.000 0.308 18 S C -0.649 174.077 174.600 0.210 0.000 1.195 18 S CA -1.115 57.206 58.200 0.201 0.000 0.866 18 S CB 1.700 65.081 63.200 0.302 0.000 1.254 18 S HN 0.081 nan 8.310 nan 0.000 0.571 19 E N 2.473 122.818 120.200 0.241 0.000 2.325 19 E HA 0.376 4.726 4.350 0.001 0.000 0.248 19 E C -2.739 173.861 176.600 0.001 0.000 0.912 19 E CA -2.290 54.175 56.400 0.108 0.000 0.782 19 E CB 1.336 31.066 29.700 0.050 0.000 1.264 19 E HN 0.387 nan 8.360 nan 0.000 0.417 20 P HA -0.084 nan 4.420 nan 0.000 0.263 20 P C -2.473 174.420 177.300 -0.678 0.000 1.162 20 P CA -0.639 62.017 63.100 -0.740 0.000 0.758 20 P CB -0.209 31.247 31.700 -0.407 0.000 0.773 21 P HA 0.177 nan 4.420 nan 0.000 0.279 21 P C 0.114 177.267 177.300 -0.245 0.000 1.318 21 P CA -0.022 62.754 63.100 -0.541 0.000 0.819 21 P CB 0.564 31.887 31.700 -0.629 0.000 0.927 25 L N 2.799 124.000 121.223 -0.036 0.000 3.255 25 L HA 0.363 4.703 4.340 0.001 0.000 0.293 25 L C 1.685 178.536 176.870 -0.031 0.000 1.302 25 L CA -0.351 54.464 54.840 -0.042 0.000 0.977 25 L CB 0.186 42.210 42.059 -0.058 0.000 1.390 25 L HN 0.110 nan 8.230 nan 0.000 0.588 26 R N 0.918 121.403 120.500 -0.024 0.000 2.088 26 R HA -0.075 4.265 4.340 0.001 0.000 0.232 26 R C 1.148 177.436 176.300 -0.019 0.000 1.136 26 R CA 1.703 57.791 56.100 -0.019 0.000 0.926 26 R CB -0.275 30.016 30.300 -0.016 0.000 0.837 26 R HN 0.483 nan 8.270 nan 0.000 0.429 27 S N -1.000 114.689 115.700 -0.019 0.000 2.726 27 S HA 0.256 4.726 4.470 0.001 0.000 0.308 27 S C 1.244 175.832 174.600 -0.021 0.000 1.115 27 S CA -0.977 57.213 58.200 -0.018 0.000 0.965 27 S CB 1.929 65.121 63.200 -0.014 0.000 1.145 27 S HN -0.072 nan 8.310 nan 0.000 0.532 28 V N 1.345 121.248 119.914 -0.018 0.000 2.490 28 V HA -0.024 4.096 4.120 0.001 0.000 0.250 28 V C 2.708 178.790 176.094 -0.018 0.000 1.061 28 V CA 2.283 64.572 62.300 -0.019 0.000 1.064 28 V CB -1.746 30.068 31.823 -0.016 0.000 0.670 28 V HN 1.037 nan 8.190 nan 0.000 0.461 29 G N -0.777 108.014 108.800 -0.015 0.000 2.432 29 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 29 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 29 G C 1.385 176.275 174.900 -0.016 0.000 1.135 29 G CA 0.901 45.992 45.100 -0.014 0.000 0.767 29 G HN 0.488 nan 8.290 nan 0.000 0.550 30 D N 0.118 120.507 120.400 -0.019 0.000 2.194 30 D HA -0.028 4.612 4.640 0.001 0.000 0.204 30 D C 2.434 178.717 176.300 -0.028 0.000 0.964 30 D CA 0.130 54.117 54.000 -0.022 0.000 0.846 30 D CB 0.103 40.889 40.800 -0.023 0.000 0.962 30 D HN 0.160 nan 8.370 nan 0.000 0.490 31 I N 1.215 121.766 120.570 -0.032 0.000 2.233 31 I HA -0.132 4.039 4.170 0.001 0.000 0.243 31 I C 2.161 178.260 176.117 -0.031 0.000 1.093 31 I CA 0.904 62.180 61.300 -0.040 0.000 1.380 31 I CB -0.911 37.062 38.000 -0.044 0.000 1.067 31 I HN 0.063 nan 8.210 nan 0.000 0.413 32 E N 0.300 120.486 120.200 -0.023 0.000 2.110 32 E HA -0.267 4.083 4.350 0.001 0.000 0.193 32 E C 2.102 178.694 176.600 -0.013 0.000 0.988 32 E CA 0.913 57.303 56.400 -0.016 0.000 0.804 32 E CB -0.128 29.564 29.700 -0.013 0.000 0.745 32 E HN 0.509 nan 8.360 nan 0.000 0.458 33 Q N 0.711 120.502 119.800 -0.014 0.000 2.079 33 Q HA -0.222 4.118 4.340 0.001 0.000 0.200 33 Q C 1.931 177.925 176.000 -0.010 0.000 0.974 33 Q CA 1.303 57.099 55.803 -0.011 0.000 0.840 33 Q CB 0.138 28.869 28.738 -0.011 0.000 0.898 33 Q HN 0.067 nan 8.270 nan 0.000 0.430 34 E N 0.184 120.374 120.200 -0.016 0.000 2.072 34 E HA -0.160 4.190 4.350 0.001 0.000 0.191 34 E C 1.784 178.379 176.600 -0.008 0.000 0.985 34 E CA 0.677 57.069 56.400 -0.015 0.000 0.801 34 E CB -0.207 29.476 29.700 -0.028 0.000 0.750 34 E HN 0.301 nan 8.360 nan 0.000 0.452 35 L N 1.034 122.250 121.223 -0.012 0.000 2.083 35 L HA -0.113 4.227 4.340 0.001 0.000 0.209 35 L C 1.672 178.543 176.870 0.002 0.000 1.083 35 L CA 1.862 56.699 54.840 -0.005 0.000 0.752 35 L CB -0.381 41.672 42.059 -0.011 0.000 0.899 35 L HN 0.124 nan 8.230 nan 0.000 0.433 36 E N -0.782 119.417 120.200 -0.000 0.000 2.106 36 E HA -0.181 4.170 4.350 0.001 0.000 0.192 36 E C 2.224 178.828 176.600 0.006 0.000 0.984 36 E CA 1.133 57.535 56.400 0.002 0.000 0.806 36 E CB -0.087 29.613 29.700 -0.000 0.000 0.750 36 E HN 0.488 nan 8.360 nan 0.000 0.458 37 R N 0.309 120.812 120.500 0.006 0.000 2.115 37 R HA 0.018 4.358 4.340 0.001 0.000 0.226 37 R C 2.302 178.612 176.300 0.017 0.000 1.100 37 R CA 0.869 56.975 56.100 0.009 0.000 0.980 37 R CB -0.168 30.136 30.300 0.007 0.000 0.875 37 R HN 0.090 nan 8.270 nan 0.000 0.445 38 A N 1.969 124.802 122.820 0.021 0.000 1.873 38 A HA -0.162 4.158 4.320 0.001 0.000 0.215 38 A C 1.921 179.523 177.584 0.029 0.000 1.186 38 A CA 1.253 53.310 52.037 0.034 0.000 0.616 38 A CB -0.201 18.825 19.000 0.042 0.000 0.823 38 A HN 0.169 nan 8.150 nan 0.000 0.442 39 K N -0.249 120.164 120.400 0.022 0.000 2.057 39 K HA -0.034 4.287 4.320 0.001 0.000 0.206 39 K C 2.290 178.899 176.600 0.015 0.000 1.050 39 K CA 1.078 57.376 56.287 0.018 0.000 0.935 39 K CB -0.316 32.192 32.500 0.014 0.000 0.715 39 K HN 0.429 nan 8.250 nan 0.000 0.439 40 A N 1.026 123.853 122.820 0.013 0.000 1.930 40 A HA -0.170 4.151 4.320 0.001 0.000 0.217 40 A C 2.264 179.855 177.584 0.012 0.000 1.175 40 A CA 1.921 53.964 52.037 0.010 0.000 0.627 40 A CB -0.607 18.398 19.000 0.008 0.000 0.815 40 A HN 0.257 nan 8.150 nan 0.000 0.443 41 S N -0.338 115.372 115.700 0.016 0.000 2.356 41 S HA -0.124 4.346 4.470 0.001 0.000 0.223 41 S C 1.905 176.515 174.600 0.017 0.000 1.032 41 S CA 1.452 59.662 58.200 0.017 0.000 1.005 41 S CB -0.515 62.698 63.200 0.023 0.000 0.867 41 S HN 0.482 nan 8.310 nan 0.000 0.449 42 I N 1.000 121.582 120.570 0.020 0.000 2.208 42 I HA -0.177 3.993 4.170 0.001 0.000 0.245 42 I C 2.843 178.969 176.117 0.015 0.000 1.097 42 I CA 1.355 62.667 61.300 0.020 0.000 1.363 42 I CB -0.329 37.686 38.000 0.024 0.000 1.051 42 I HN 0.285 nan 8.210 nan 0.000 0.413 43 R N 1.252 121.760 120.500 0.013 0.000 2.092 43 R HA -0.181 4.160 4.340 0.001 0.000 0.231 43 R C 2.525 178.830 176.300 0.008 0.000 1.119 43 R CA 1.619 57.724 56.100 0.009 0.000 0.970 43 R CB -0.075 30.230 30.300 0.007 0.000 0.864 43 R HN 0.431 nan 8.270 nan 0.000 0.440 44 R N -0.273 120.232 120.500 0.009 0.000 2.127 44 R HA 0.023 4.364 4.340 0.001 0.000 0.217 44 R C 2.083 178.389 176.300 0.010 0.000 1.074 44 R CA 0.813 56.918 56.100 0.008 0.000 0.991 44 R CB -0.546 29.759 30.300 0.008 0.000 0.895 44 R HN 0.174 nan 8.270 nan 0.000 0.450 45 L N 0.867 122.097 121.223 0.012 0.000 2.141 45 L HA -0.076 4.265 4.340 0.001 0.000 0.209 45 L C 2.445 179.324 176.870 0.015 0.000 1.094 45 L CA 1.215 56.063 54.840 0.013 0.000 0.763 45 L CB -0.385 41.681 42.059 0.012 0.000 0.908 45 L HN 0.252 nan 8.230 nan 0.000 0.437 46 E N 0.526 120.735 120.200 0.014 0.000 2.106 46 E HA -0.210 4.140 4.350 0.001 0.000 0.192 46 E C 2.179 178.787 176.600 0.014 0.000 0.984 46 E CA 1.359 57.767 56.400 0.015 0.000 0.806 46 E CB 0.009 29.717 29.700 0.013 0.000 0.750 46 E HN 0.446 nan 8.360 nan 0.000 0.458 47 Q N -0.155 119.652 119.800 0.010 0.000 2.123 47 Q HA -0.091 4.249 4.340 0.001 0.000 0.199 47 Q C 2.033 178.043 176.000 0.016 0.000 0.966 47 Q CA 1.359 57.167 55.803 0.007 0.000 0.845 47 Q CB -0.025 28.714 28.738 0.001 0.000 0.907 47 Q HN 0.385 nan 8.270 nan 0.000 0.439 48 E N 0.046 120.257 120.200 0.018 0.000 2.107 48 E HA -0.125 4.226 4.350 0.001 0.000 0.191 48 E C 2.024 178.645 176.600 0.034 0.000 0.982 48 E CA 1.188 57.603 56.400 0.025 0.000 0.809 48 E CB 0.126 29.838 29.700 0.021 0.000 0.756 48 E HN 0.148 nan 8.360 nan 0.000 0.459 49 V N 2.041 121.973 119.914 0.031 0.000 2.427 49 V HA -0.208 3.912 4.120 0.001 0.000 0.248 49 V C 1.850 177.973 176.094 0.048 0.000 1.051 49 V CA 1.420 63.742 62.300 0.035 0.000 1.048 49 V CB -0.516 31.325 31.823 0.029 0.000 0.666 49 V HN 0.228 nan 8.190 nan 0.000 0.456 50 N N 0.428 119.155 118.700 0.045 0.000 2.120 50 N HA -0.186 4.555 4.740 0.001 0.000 0.188 50 N C 1.974 177.540 175.510 0.095 0.000 1.024 50 N CA 1.454 54.538 53.050 0.056 0.000 0.852 50 N CB -0.343 38.161 38.487 0.028 0.000 1.003 50 N HN 0.584 nan 8.380 nan 0.000 0.424 51 Q N 0.149 119.998 119.800 0.083 0.000 2.181 51 Q HA -0.143 4.197 4.340 0.001 0.000 0.205 51 Q C 1.557 177.654 176.000 0.162 0.000 0.980 51 Q CA 1.186 57.066 55.803 0.128 0.000 0.862 51 Q CB -0.022 28.764 28.738 0.081 0.000 0.905 51 Q HN 0.323 nan 8.270 nan 0.000 0.429 52 E N 0.283 120.546 120.200 0.105 0.000 2.216 52 E HA -0.068 4.282 4.350 0.001 0.000 0.192 52 E C 1.659 178.308 176.600 0.083 0.000 0.988 52 E CA 0.672 57.121 56.400 0.082 0.000 0.834 52 E CB 0.264 29.996 29.700 0.054 0.000 0.772 52 E HN 0.198 nan 8.360 nan 0.000 0.479 53 R N -0.715 119.845 120.500 0.100 0.000 2.090 53 R HA -0.060 4.280 4.340 0.001 0.000 0.228 53 R C 2.137 178.512 176.300 0.125 0.000 1.110 53 R CA 1.130 57.286 56.100 0.092 0.000 0.973 53 R CB -0.440 29.914 30.300 0.091 0.000 0.869 53 R HN 0.204 nan 8.270 nan 0.000 0.440 54 F N 2.368 122.338 119.950 0.034 0.000 2.102 54 F HA -0.074 4.453 4.527 0.000 0.000 0.298 54 F C 1.509 177.353 175.800 0.074 0.000 1.105 54 F CA 0.963 58.989 58.000 0.043 0.000 1.239 54 F CB -0.289 38.724 39.000 0.021 0.000 0.991 54 F HN -0.198 nan 8.300 nan 0.000 0.474 58 Y N 2.935 123.064 120.300 -0.286 0.000 2.145 58 Y HA -0.060 4.491 4.550 0.000 0.000 0.286 58 Y C 2.183 177.989 175.900 -0.157 0.000 1.145 58 Y CA 2.073 60.011 58.100 -0.270 0.000 1.148 58 Y CB -0.179 38.026 38.460 -0.425 0.000 0.981 58 Y HN 0.043 nan 8.280 nan 0.000 0.507 59 L N -0.200 120.862 121.223 -0.267 0.000 2.046 59 L HA -0.233 4.107 4.340 0.001 0.000 0.208 59 L C 2.568 179.293 176.870 -0.242 0.000 1.077 59 L CA 1.802 56.472 54.840 -0.283 0.000 0.747 59 L CB -0.665 41.332 42.059 -0.103 0.000 0.896 59 L HN 0.219 nan 8.230 nan 0.000 0.432 60 Q N -0.228 119.476 119.800 -0.161 0.000 2.084 60 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 60 Q C 2.071 177.993 176.000 -0.131 0.000 0.978 60 Q CA 2.353 58.087 55.803 -0.116 0.000 0.844 60 Q CB -0.198 28.496 28.738 -0.073 0.000 0.898 60 Q HN 0.367 nan 8.270 nan 0.000 0.426 61 T N 0.818 115.277 114.554 -0.159 0.000 2.737 61 T HA -0.124 4.226 4.350 0.001 0.000 0.265 61 T C 1.556 176.143 174.700 -0.188 0.000 1.038 61 T CA 1.165 63.180 62.100 -0.140 0.000 1.144 61 T CB -0.387 68.412 68.868 -0.115 0.000 0.866 61 T HN 0.260 nan 8.240 nan 0.000 0.434 62 L N 1.189 122.215 121.223 -0.329 0.000 2.083 62 L HA 0.067 4.408 4.340 0.001 0.000 0.209 62 L C 2.104 178.858 176.870 -0.193 0.000 1.083 62 L CA 1.442 56.087 54.840 -0.326 0.000 0.752 62 L CB -0.861 40.867 42.059 -0.553 0.000 0.899 62 L HN 0.183 nan 8.230 nan 0.000 0.433 63 L N -0.254 120.866 121.223 -0.172 0.000 2.141 63 L HA 0.020 4.361 4.340 0.001 0.000 0.209 63 L C 2.389 179.210 176.870 -0.082 0.000 1.094 63 L CA 1.823 56.596 54.840 -0.111 0.000 0.763 63 L CB -0.901 41.101 42.059 -0.096 0.000 0.908 63 L HN 0.268 nan 8.230 nan 0.000 0.437 64 A N -0.757 122.013 122.820 -0.083 0.000 2.014 64 A HA -0.188 4.132 4.320 0.001 0.000 0.218 64 A C 2.405 179.958 177.584 -0.052 0.000 1.163 64 A CA 1.596 53.597 52.037 -0.059 0.000 0.652 64 A CB -0.459 18.509 19.000 -0.053 0.000 0.808 64 A HN 0.502 nan 8.150 nan 0.000 0.449 65 K N -0.730 119.632 120.400 -0.063 0.000 2.262 65 K HA -0.011 4.309 4.320 0.001 0.000 0.200 65 K C 1.289 177.862 176.600 -0.044 0.000 1.049 65 K CA 0.894 57.152 56.287 -0.049 0.000 0.979 65 K CB 0.084 32.552 32.500 -0.053 0.000 0.773 65 K HN 0.288 nan 8.250 nan 0.000 0.474 66 E N 1.270 121.438 120.200 -0.053 0.000 2.340 66 E HA -0.029 4.321 4.350 0.001 0.000 0.194 66 E C 0.286 176.865 176.600 -0.035 0.000 0.996 66 E CA 0.551 56.925 56.400 -0.043 0.000 0.869 66 E CB 0.429 30.098 29.700 -0.051 0.000 0.835 66 E HN 0.433 nan 8.360 nan 0.000 0.493 67 K N 0.000 120.378 120.400 -0.037 0.000 0.000 67 K HA 0.000 4.320 4.320 0.001 0.000 0.000 67 K CA 0.000 56.269 56.287 -0.030 0.000 0.000 67 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 67 K HN 0.000 nan 8.250 nan 0.000 0.000