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_F DATA FIRST_RESID 2 DATA SEQUENCE VDPVGFAEAW KAQFPDSEPP RXELRSVGDI EQELERAKAS IRRLEQEVNQ DATA SEQUENCE ERFRXIYLQT LLAKEK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.159 176.094 0.108 0.000 1.182 2 V CA 0.000 62.356 62.300 0.093 0.000 1.235 2 V CB 0.000 31.895 31.823 0.119 0.000 1.184 3 D N 3.564 124.013 120.400 0.082 0.000 2.440 3 D HA 0.260 4.901 4.640 0.000 0.000 0.269 3 D C -1.293 175.068 176.300 0.102 0.000 1.249 3 D CA -1.056 52.985 54.000 0.067 0.000 1.055 3 D CB 0.981 41.805 40.800 0.039 0.000 1.104 3 D HN 0.141 nan 8.370 nan 0.000 0.561 4 P HA -0.214 nan 4.420 nan 0.000 0.228 4 P C 1.183 178.570 177.300 0.145 0.000 1.153 4 P CA 1.205 64.356 63.100 0.084 0.000 0.897 4 P CB 0.233 31.956 31.700 0.037 0.000 0.782 5 V N -2.400 117.584 119.914 0.117 0.000 3.263 5 V HA 0.125 4.245 4.120 0.000 0.000 0.248 5 V C 2.334 178.497 176.094 0.115 0.000 1.145 5 V CA 1.538 63.901 62.300 0.105 0.000 1.107 5 V CB -0.858 31.003 31.823 0.064 0.000 0.797 5 V HN 0.121 nan 8.190 nan 0.000 0.467 6 G N -0.392 108.483 108.800 0.125 0.000 2.484 6 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 6 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 6 G C 1.446 176.445 174.900 0.165 0.000 1.130 6 G CA 0.749 45.919 45.100 0.116 0.000 0.784 6 G HN 0.478 nan 8.290 nan 0.000 0.543 7 F N 2.431 122.425 119.950 0.073 0.000 2.084 7 F HA 0.151 4.679 4.527 0.000 0.000 0.296 7 F C 2.699 178.595 175.800 0.160 0.000 1.111 7 F CA 1.309 59.374 58.000 0.109 0.000 1.224 7 F CB -0.473 38.573 39.000 0.077 0.000 0.991 7 F HN 0.192 nan 8.300 nan 0.000 0.471 8 A N 0.407 123.220 122.820 -0.011 0.000 1.908 8 A HA -0.215 4.105 4.320 0.000 0.000 0.218 8 A C 2.132 179.713 177.584 -0.005 0.000 1.181 8 A CA 1.973 53.946 52.037 -0.107 0.000 0.627 8 A CB -0.981 18.027 19.000 0.014 0.000 0.818 8 A HN 0.608 nan 8.150 nan 0.000 0.445 9 E N -0.374 119.844 120.200 0.029 0.000 2.106 9 E HA -0.091 4.260 4.350 0.000 0.000 0.192 9 E C 2.183 178.798 176.600 0.025 0.000 0.984 9 E CA 0.910 57.332 56.400 0.037 0.000 0.806 9 E CB -0.258 29.463 29.700 0.036 0.000 0.750 9 E HN 0.628 nan 8.360 nan 0.000 0.458 10 A N 1.372 124.201 122.820 0.016 0.000 2.067 10 A HA -0.123 4.197 4.320 0.000 0.000 0.217 10 A C 1.788 179.359 177.584 -0.022 0.000 1.156 10 A CA 0.401 52.433 52.037 -0.007 0.000 0.683 10 A CB -0.652 18.362 19.000 0.023 0.000 0.808 10 A HN 0.488 nan 8.150 nan 0.000 0.455 11 W N 1.084 122.267 121.300 -0.195 0.000 2.408 11 W HA -0.071 4.589 4.660 0.000 0.000 0.311 11 W C 1.528 178.046 176.519 -0.001 0.000 1.190 11 W CA 1.661 58.947 57.345 -0.099 0.000 1.321 11 W CB -0.275 28.993 29.460 -0.320 0.000 1.143 11 W HN 0.144 nan 8.180 nan 0.000 0.501 12 K N 0.804 121.357 120.400 0.254 0.000 2.097 12 K HA -0.133 4.187 4.320 0.000 0.000 0.206 12 K C 2.169 178.759 176.600 -0.017 0.000 1.049 12 K CA 1.545 57.930 56.287 0.163 0.000 0.933 12 K CB -0.930 31.649 32.500 0.132 0.000 0.717 12 K HN 0.204 nan 8.250 nan 0.000 0.442 13 A N 1.012 123.789 122.820 -0.071 0.000 1.972 13 A HA -0.191 4.130 4.320 0.000 0.000 0.219 13 A C 2.017 179.437 177.584 -0.274 0.000 1.169 13 A CA 1.432 53.389 52.037 -0.133 0.000 0.635 13 A CB -0.251 18.684 19.000 -0.109 0.000 0.810 13 A HN 0.394 nan 8.150 nan 0.000 0.446 14 Q N -2.284 117.223 119.800 -0.488 0.000 2.339 14 Q HA 0.172 4.512 4.340 0.000 0.000 0.205 14 Q C -0.708 174.554 176.000 -1.229 0.000 0.925 14 Q CA 0.385 55.608 55.803 -0.967 0.000 0.898 14 Q CB 0.385 28.254 28.738 -1.448 0.000 1.013 14 Q HN 0.698 nan 8.270 nan 0.000 0.504 15 F N 0.318 120.074 119.950 -0.324 0.000 2.710 15 F HA 0.298 4.826 4.527 0.000 0.000 0.345 15 F C -1.964 173.778 175.800 -0.097 0.000 1.362 15 F CA -1.898 55.935 58.000 -0.277 0.000 1.175 15 F CB 1.333 40.017 39.000 -0.528 0.000 1.561 15 F HN -0.092 nan 8.300 nan 0.000 0.593 16 P HA -0.135 nan 4.420 nan 0.000 0.228 16 P C 0.577 177.938 177.300 0.101 0.000 1.151 16 P CA 1.265 64.404 63.100 0.065 0.000 0.770 16 P CB 0.453 32.160 31.700 0.012 0.000 0.786 17 D N -0.644 119.826 120.400 0.116 0.000 2.347 17 D HA 0.061 4.701 4.640 0.000 0.000 0.213 17 D C 0.450 176.838 176.300 0.146 0.000 0.985 17 D CA 0.765 54.831 54.000 0.110 0.000 0.879 17 D CB 0.476 41.331 40.800 0.090 0.000 0.919 17 D HN 0.175 nan 8.370 nan 0.000 0.526 18 S N -0.025 115.818 115.700 0.238 0.000 2.632 18 S HA 0.274 4.744 4.470 0.000 0.000 0.289 18 S C -0.402 174.424 174.600 0.377 0.000 1.115 18 S CA -0.848 57.530 58.200 0.297 0.000 0.889 18 S CB 2.955 66.374 63.200 0.364 0.000 1.116 18 S HN -0.081 nan 8.310 nan 0.000 0.486 19 E N 1.715 122.028 120.200 0.188 0.000 2.277 19 E HA 0.377 4.727 4.350 0.000 0.000 0.274 19 E C -2.428 173.955 176.600 -0.361 0.000 1.022 19 E CA -2.139 54.264 56.400 0.003 0.000 0.853 19 E CB 0.496 30.174 29.700 -0.037 0.000 1.086 19 E HN 0.236 nan 8.360 nan 0.000 0.397 20 P HA 0.101 nan 4.420 nan 0.000 0.269 20 P C -2.439 174.406 177.300 -0.760 0.000 1.217 20 P CA -0.759 61.547 63.100 -1.323 0.000 0.783 20 P CB -0.192 31.093 31.700 -0.692 0.000 0.898 21 P HA 0.324 nan 4.420 nan 0.000 0.284 21 P C -0.282 176.944 177.300 -0.124 0.000 1.253 21 P CA -0.263 62.654 63.100 -0.305 0.000 0.800 21 P CB 0.960 32.526 31.700 -0.223 0.000 0.961 25 L N 3.720 124.907 121.223 -0.060 0.000 2.502 25 L HA 0.470 4.811 4.340 0.000 0.000 0.247 25 L C 1.268 178.111 176.870 -0.045 0.000 1.180 25 L CA -0.206 54.599 54.840 -0.059 0.000 0.956 25 L CB 0.633 42.641 42.059 -0.084 0.000 1.282 25 L HN 0.132 nan 8.230 nan 0.000 0.470 26 R N 0.085 120.564 120.500 -0.035 0.000 2.312 26 R HA 0.168 4.509 4.340 0.000 0.000 0.205 26 R C 0.215 176.501 176.300 -0.024 0.000 0.904 26 R CA 0.161 56.245 56.100 -0.028 0.000 1.052 26 R CB 0.637 30.924 30.300 -0.023 0.000 1.014 26 R HN 0.615 nan 8.270 nan 0.000 0.503 27 S N -2.607 113.078 115.700 -0.025 0.000 2.636 27 S HA 0.160 4.630 4.470 0.000 0.000 0.268 27 S C 0.673 175.260 174.600 -0.023 0.000 1.159 27 S CA -0.966 57.221 58.200 -0.021 0.000 0.815 27 S CB 1.264 64.454 63.200 -0.017 0.000 1.130 27 S HN -0.213 nan 8.310 nan 0.000 0.471 28 V N 1.439 121.341 119.914 -0.019 0.000 2.407 28 V HA -0.029 4.091 4.120 0.000 0.000 0.248 28 V C 2.719 178.803 176.094 -0.017 0.000 1.055 28 V CA 2.577 64.866 62.300 -0.018 0.000 1.049 28 V CB -1.615 30.200 31.823 -0.013 0.000 0.662 28 V HN 1.066 nan 8.190 nan 0.000 0.455 29 G N -0.065 108.725 108.800 -0.016 0.000 2.446 29 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 29 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 29 G C 1.263 176.153 174.900 -0.017 0.000 1.168 29 G CA 1.123 46.214 45.100 -0.014 0.000 0.771 29 G HN 0.499 nan 8.290 nan 0.000 0.551 30 D N 0.586 120.973 120.400 -0.021 0.000 2.144 30 D HA -0.078 4.562 4.640 0.000 0.000 0.199 30 D C 2.566 178.848 176.300 -0.030 0.000 0.984 30 D CA 0.568 54.552 54.000 -0.026 0.000 0.834 30 D CB -0.136 40.645 40.800 -0.031 0.000 0.955 30 D HN 0.399 nan 8.370 nan 0.000 0.465 31 I N 1.096 121.647 120.570 -0.032 0.000 2.252 31 I HA -0.224 3.946 4.170 0.000 0.000 0.245 31 I C 2.215 178.318 176.117 -0.024 0.000 1.102 31 I CA 1.091 62.370 61.300 -0.035 0.000 1.385 31 I CB -0.253 37.726 38.000 -0.036 0.000 1.064 31 I HN -0.042 nan 8.210 nan 0.000 0.414 32 E N 0.432 120.622 120.200 -0.018 0.000 2.106 32 E HA -0.253 4.097 4.350 0.000 0.000 0.192 32 E C 2.215 178.809 176.600 -0.010 0.000 0.984 32 E CA 0.951 57.344 56.400 -0.012 0.000 0.806 32 E CB -0.087 29.607 29.700 -0.009 0.000 0.750 32 E HN 0.531 nan 8.360 nan 0.000 0.458 33 Q N 0.359 120.151 119.800 -0.013 0.000 2.046 33 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 33 Q C 2.091 178.085 176.000 -0.010 0.000 0.975 33 Q CA 0.950 56.747 55.803 -0.011 0.000 0.836 33 Q CB 0.151 28.882 28.738 -0.013 0.000 0.896 33 Q HN 0.175 nan 8.270 nan 0.000 0.428 34 E N 0.503 120.694 120.200 -0.015 0.000 2.106 34 E HA -0.165 4.185 4.350 0.000 0.000 0.192 34 E C 1.989 178.587 176.600 -0.004 0.000 0.984 34 E CA 0.584 56.975 56.400 -0.014 0.000 0.806 34 E CB -0.148 29.535 29.700 -0.029 0.000 0.750 34 E HN 0.208 nan 8.360 nan 0.000 0.458 35 L N 1.643 122.863 121.223 -0.005 0.000 2.083 35 L HA -0.188 4.152 4.340 0.000 0.000 0.209 35 L C 2.323 179.197 176.870 0.007 0.000 1.083 35 L CA 1.993 56.835 54.840 0.004 0.000 0.752 35 L CB -0.416 41.643 42.059 0.001 0.000 0.899 35 L HN -0.002 nan 8.230 nan 0.000 0.433 36 E N -0.133 120.069 120.200 0.003 0.000 2.072 36 E HA -0.227 4.123 4.350 0.000 0.000 0.191 36 E C 2.274 178.877 176.600 0.006 0.000 0.985 36 E CA 1.537 57.940 56.400 0.004 0.000 0.801 36 E CB -0.311 29.389 29.700 0.000 0.000 0.750 36 E HN 0.448 nan 8.360 nan 0.000 0.452 37 R N -0.024 120.479 120.500 0.005 0.000 2.120 37 R HA 0.016 4.356 4.340 0.000 0.000 0.234 37 R C 2.341 178.649 176.300 0.014 0.000 1.123 37 R CA 1.160 57.264 56.100 0.007 0.000 0.975 37 R CB -0.334 29.969 30.300 0.004 0.000 0.866 37 R HN 0.326 nan 8.270 nan 0.000 0.446 38 A N 1.371 124.203 122.820 0.019 0.000 1.898 38 A HA -0.119 4.201 4.320 0.000 0.000 0.214 38 A C 1.824 179.423 177.584 0.025 0.000 1.183 38 A CA 1.042 53.097 52.037 0.030 0.000 0.622 38 A CB -0.109 18.916 19.000 0.042 0.000 0.824 38 A HN 0.157 nan 8.150 nan 0.000 0.444 39 K N 0.062 120.474 120.400 0.020 0.000 2.057 39 K HA -0.063 4.257 4.320 0.000 0.000 0.207 39 K C 2.317 178.926 176.600 0.013 0.000 1.049 39 K CA 1.147 57.444 56.287 0.017 0.000 0.931 39 K CB -0.358 32.150 32.500 0.013 0.000 0.714 39 K HN 0.415 nan 8.250 nan 0.000 0.440 40 A N 1.317 124.144 122.820 0.011 0.000 1.865 40 A HA -0.188 4.132 4.320 0.000 0.000 0.217 40 A C 2.301 179.891 177.584 0.010 0.000 1.191 40 A CA 2.048 54.090 52.037 0.009 0.000 0.623 40 A CB -0.728 18.276 19.000 0.007 0.000 0.826 40 A HN 0.190 nan 8.150 nan 0.000 0.444 41 S N -0.302 115.405 115.700 0.013 0.000 2.368 41 S HA -0.099 4.371 4.470 0.000 0.000 0.225 41 S C 1.810 176.418 174.600 0.014 0.000 1.030 41 S CA 1.393 59.601 58.200 0.014 0.000 0.999 41 S CB -0.493 62.718 63.200 0.017 0.000 0.844 41 S HN 0.512 nan 8.310 nan 0.000 0.459 42 I N 0.920 121.500 120.570 0.017 0.000 2.264 42 I HA -0.218 3.952 4.170 0.000 0.000 0.248 42 I C 2.761 178.886 176.117 0.013 0.000 1.111 42 I CA 1.153 62.462 61.300 0.016 0.000 1.382 42 I CB -0.278 37.734 38.000 0.021 0.000 1.060 42 I HN 0.231 nan 8.210 nan 0.000 0.418 43 R N 0.790 121.297 120.500 0.011 0.000 2.070 43 R HA -0.146 4.194 4.340 0.000 0.000 0.232 43 R C 2.544 178.848 176.300 0.006 0.000 1.138 43 R CA 1.464 57.568 56.100 0.008 0.000 0.936 43 R CB -0.117 30.186 30.300 0.006 0.000 0.839 43 R HN 0.225 nan 8.270 nan 0.000 0.429 44 R N 0.176 120.680 120.500 0.007 0.000 2.083 44 R HA -0.141 4.200 4.340 0.000 0.000 0.237 44 R C 2.323 178.628 176.300 0.008 0.000 1.137 44 R CA 1.246 57.349 56.100 0.006 0.000 0.951 44 R CB -0.378 29.926 30.300 0.007 0.000 0.851 44 R HN 0.227 nan 8.270 nan 0.000 0.434 45 L N 1.394 122.623 121.223 0.010 0.000 1.990 45 L HA -0.224 4.116 4.340 0.000 0.000 0.213 45 L C 2.080 178.957 176.870 0.013 0.000 1.072 45 L CA 1.939 56.785 54.840 0.011 0.000 0.755 45 L CB -1.051 41.013 42.059 0.009 0.000 0.889 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 E N -0.947 119.260 120.200 0.012 0.000 2.160 46 E HA -0.291 4.059 4.350 0.000 0.000 0.195 46 E C 2.005 178.612 176.600 0.012 0.000 0.991 46 E CA 1.103 57.510 56.400 0.013 0.000 0.810 46 E CB -0.020 29.686 29.700 0.011 0.000 0.742 46 E HN 0.429 nan 8.360 nan 0.000 0.466 47 Q N 1.571 121.376 119.800 0.008 0.000 2.016 47 Q HA -0.195 4.146 4.340 0.000 0.000 0.200 47 Q C 1.727 177.735 176.000 0.012 0.000 0.978 47 Q CA 1.794 57.600 55.803 0.004 0.000 0.833 47 Q CB -0.052 28.686 28.738 0.000 0.000 0.895 47 Q HN 0.256 nan 8.270 nan 0.000 0.427 48 E N -0.655 119.555 120.200 0.016 0.000 2.058 48 E HA -0.174 4.177 4.350 0.000 0.000 0.194 48 E C 2.028 178.647 176.600 0.032 0.000 0.997 48 E CA 1.543 57.957 56.400 0.023 0.000 0.801 48 E CB -0.086 29.626 29.700 0.021 0.000 0.746 48 E HN 0.243 nan 8.360 nan 0.000 0.450 49 V N 1.823 121.755 119.914 0.029 0.000 2.255 49 V HA -0.334 3.786 4.120 0.000 0.000 0.247 49 V C 1.800 177.923 176.094 0.048 0.000 1.051 49 V CA 2.230 64.551 62.300 0.035 0.000 1.018 49 V CB -0.765 31.075 31.823 0.028 0.000 0.641 49 V HN 0.310 nan 8.190 nan 0.000 0.445 50 N N -0.272 118.453 118.700 0.042 0.000 2.069 50 N HA -0.255 4.485 4.740 0.000 0.000 0.191 50 N C 1.949 177.511 175.510 0.088 0.000 1.031 50 N CA 1.491 54.573 53.050 0.053 0.000 0.852 50 N CB -0.213 38.287 38.487 0.021 0.000 1.018 50 N HN 0.602 nan 8.380 nan 0.000 0.423 51 Q N 0.576 120.418 119.800 0.071 0.000 2.084 51 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 51 Q C 1.642 177.731 176.000 0.148 0.000 0.978 51 Q CA 0.942 56.809 55.803 0.106 0.000 0.844 51 Q CB 0.038 28.813 28.738 0.062 0.000 0.898 51 Q HN 0.393 nan 8.270 nan 0.000 0.426 52 E N 0.716 120.976 120.200 0.100 0.000 2.106 52 E HA -0.126 4.224 4.350 0.000 0.000 0.192 52 E C 1.948 178.602 176.600 0.091 0.000 0.984 52 E CA 0.849 57.300 56.400 0.085 0.000 0.806 52 E CB -0.107 29.626 29.700 0.056 0.000 0.750 52 E HN 0.328 nan 8.360 nan 0.000 0.458 53 R N -0.294 120.267 120.500 0.101 0.000 2.115 53 R HA -0.088 4.252 4.340 0.000 0.000 0.230 53 R C 2.251 178.632 176.300 0.135 0.000 1.111 53 R CA 0.896 57.053 56.100 0.096 0.000 0.976 53 R CB -0.331 30.025 30.300 0.093 0.000 0.870 53 R HN 0.110 nan 8.270 nan 0.000 0.445 54 F N 2.588 122.557 119.950 0.032 0.000 2.113 54 F HA -0.102 4.425 4.527 0.000 0.000 0.297 54 F C 1.467 177.312 175.800 0.074 0.000 1.103 54 F CA 0.913 58.937 58.000 0.040 0.000 1.248 54 F CB -0.185 38.826 39.000 0.018 0.000 0.999 54 F HN -0.136 nan 8.300 nan 0.000 0.475 58 Y N 3.311 123.403 120.300 -0.345 0.000 2.097 58 Y HA -0.089 4.461 4.550 0.000 0.000 0.282 58 Y C 2.434 178.236 175.900 -0.164 0.000 1.152 58 Y CA 2.262 60.183 58.100 -0.298 0.000 1.136 58 Y CB -0.469 37.746 38.460 -0.408 0.000 0.975 58 Y HN 0.110 nan 8.280 nan 0.000 0.498 59 L N 0.011 121.078 121.223 -0.261 0.000 2.012 59 L HA -0.289 4.051 4.340 0.000 0.000 0.210 59 L C 2.647 179.378 176.870 -0.232 0.000 1.073 59 L CA 2.044 56.710 54.840 -0.290 0.000 0.748 59 L CB -0.702 41.286 42.059 -0.120 0.000 0.891 59 L HN 0.279 nan 8.230 nan 0.000 0.431 60 Q N -0.789 118.918 119.800 -0.154 0.000 2.291 60 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 60 Q C 1.942 177.867 176.000 -0.125 0.000 0.976 60 Q CA 1.710 57.445 55.803 -0.112 0.000 0.875 60 Q CB 0.138 28.832 28.738 -0.073 0.000 0.927 60 Q HN 0.432 nan 8.270 nan 0.000 0.450 61 T N 0.285 114.739 114.554 -0.166 0.000 2.809 61 T HA -0.023 4.327 4.350 0.000 0.000 0.260 61 T C 1.668 176.260 174.700 -0.180 0.000 1.039 61 T CA 0.759 62.773 62.100 -0.143 0.000 1.141 61 T CB -0.106 68.692 68.868 -0.117 0.000 0.869 61 T HN 0.222 nan 8.240 nan 0.000 0.437 62 L N 0.547 121.585 121.223 -0.309 0.000 2.012 62 L HA -0.100 4.240 4.340 0.000 0.000 0.210 62 L C 2.421 179.187 176.870 -0.172 0.000 1.073 62 L CA 0.901 55.572 54.840 -0.281 0.000 0.748 62 L CB -0.591 41.217 42.059 -0.419 0.000 0.891 62 L HN 0.224 nan 8.230 nan 0.000 0.431 63 L N 0.209 121.335 121.223 -0.161 0.000 1.932 63 L HA -0.086 4.254 4.340 0.000 0.000 0.217 63 L C 1.875 178.698 176.870 -0.079 0.000 1.077 63 L CA 1.742 56.519 54.840 -0.105 0.000 0.765 63 L CB -0.819 41.184 42.059 -0.092 0.000 0.888 63 L HN 0.174 nan 8.230 nan 0.000 0.433 64 A N -0.756 122.019 122.820 -0.074 0.000 2.363 64 A HA -0.098 4.222 4.320 0.000 0.000 0.291 64 A C 1.579 179.133 177.584 -0.049 0.000 1.210 64 A CA 0.795 52.800 52.037 -0.054 0.000 0.892 64 A CB -0.611 18.360 19.000 -0.049 0.000 1.121 64 A HN 0.586 nan 8.150 nan 0.000 0.522 65 K N -1.195 119.182 120.400 -0.037 0.000 2.882 65 K HA -0.344 3.976 4.320 0.000 0.000 0.193 65 K C 1.475 178.055 176.600 -0.032 0.000 0.808 65 K CA 2.954 59.223 56.287 -0.030 0.000 0.927 65 K CB -0.877 31.608 32.500 -0.026 0.000 1.501 65 K HN 0.725 nan 8.250 nan 0.000 0.585 66 E N 0.360 120.535 120.200 -0.042 0.000 2.339 66 E HA -0.104 4.246 4.350 0.000 0.000 0.201 66 E C -0.076 176.499 176.600 -0.041 0.000 1.015 66 E CA 1.444 57.817 56.400 -0.044 0.000 0.841 66 E CB 0.098 29.758 29.700 -0.066 0.000 0.754 66 E HN 0.469 nan 8.360 nan 0.000 0.508 67 K N 0.000 120.376 120.400 -0.041 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 67 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543