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_C 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 0.000 176.117 176.094 0.038 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.848 31.823 0.042 0.000 1.184 3 D N 4.131 124.554 120.400 0.038 0.000 2.406 3 D HA 0.455 5.095 4.640 0.000 0.000 0.288 3 D C -1.544 174.804 176.300 0.080 0.000 1.186 3 D CA -0.650 53.372 54.000 0.036 0.000 1.098 3 D CB 0.104 40.918 40.800 0.024 0.000 1.160 3 D HN 0.322 nan 8.370 nan 0.000 0.561 4 P HA -0.190 nan 4.420 nan 0.000 0.222 4 P C 1.641 179.033 177.300 0.153 0.000 1.242 4 P CA 1.094 64.266 63.100 0.121 0.000 0.833 4 P CB -0.518 31.227 31.700 0.074 0.000 0.639 5 V N -3.106 116.867 119.914 0.098 0.000 2.406 5 V HA -0.384 3.736 4.120 0.000 0.000 0.243 5 V C 2.161 178.317 176.094 0.103 0.000 1.103 5 V CA 3.075 65.426 62.300 0.084 0.000 1.094 5 V CB -2.727 29.129 31.823 0.055 0.000 0.922 5 V HN 0.633 nan 8.190 nan 0.000 0.467 6 G N -0.883 107.986 108.800 0.114 0.000 2.469 6 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 6 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 6 G C 1.288 176.296 174.900 0.180 0.000 1.136 6 G CA 1.214 46.387 45.100 0.121 0.000 0.759 6 G HN 0.773 nan 8.290 nan 0.000 0.562 7 F N 2.520 122.514 119.950 0.073 0.000 2.051 7 F HA 0.099 4.626 4.527 -0.000 0.000 0.296 7 F C 2.746 178.646 175.800 0.166 0.000 1.122 7 F CA 1.317 59.383 58.000 0.111 0.000 1.201 7 F CB -0.756 38.296 39.000 0.088 0.000 0.978 7 F HN 0.226 nan 8.300 nan 0.000 0.472 8 A N 0.447 123.172 122.820 -0.159 0.000 1.883 8 A HA -0.231 4.089 4.320 0.000 0.000 0.217 8 A C 2.105 179.669 177.584 -0.032 0.000 1.186 8 A CA 1.896 53.803 52.037 -0.217 0.000 0.624 8 A CB -1.137 17.809 19.000 -0.090 0.000 0.822 8 A HN 0.602 nan 8.150 nan 0.000 0.444 9 E N -0.484 119.723 120.200 0.012 0.000 2.331 9 E HA -0.122 4.228 4.350 0.000 0.000 0.199 9 E C 1.983 178.597 176.600 0.024 0.000 1.008 9 E CA 0.717 57.134 56.400 0.028 0.000 0.843 9 E CB -0.208 29.511 29.700 0.032 0.000 0.761 9 E HN 0.664 nan 8.360 nan 0.000 0.507 10 A N 0.892 123.726 122.820 0.023 0.000 1.956 10 A HA -0.073 4.247 4.320 0.000 0.000 0.212 10 A C 1.800 179.389 177.584 0.009 0.000 1.188 10 A CA 0.060 52.106 52.037 0.016 0.000 0.675 10 A CB -0.542 18.500 19.000 0.070 0.000 0.845 10 A HN 0.436 nan 8.150 nan 0.000 0.455 11 W N 1.384 122.586 121.300 -0.163 0.000 2.380 11 W HA -0.105 4.555 4.660 0.000 0.000 0.317 11 W C 1.642 178.183 176.519 0.037 0.000 1.196 11 W CA 1.912 59.222 57.345 -0.057 0.000 1.307 11 W CB -0.342 28.922 29.460 -0.327 0.000 1.157 11 W HN 0.136 nan 8.180 nan 0.000 0.483 12 K N 0.656 121.231 120.400 0.292 0.000 2.103 12 K HA -0.161 4.159 4.320 0.000 0.000 0.207 12 K C 2.147 178.772 176.600 0.042 0.000 1.048 12 K CA 1.669 58.073 56.287 0.194 0.000 0.930 12 K CB -0.991 31.593 32.500 0.139 0.000 0.716 12 K HN 0.233 nan 8.250 nan 0.000 0.444 13 A N 0.870 123.685 122.820 -0.009 0.000 1.841 13 A HA -0.191 4.129 4.320 0.000 0.000 0.214 13 A C 2.229 179.711 177.584 -0.170 0.000 1.195 13 A CA 1.563 53.559 52.037 -0.069 0.000 0.611 13 A CB -0.584 18.380 19.000 -0.060 0.000 0.835 13 A HN 0.371 nan 8.150 nan 0.000 0.443 14 Q N -1.693 117.928 119.800 -0.299 0.000 2.079 14 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 14 Q C -0.781 174.745 176.000 -0.790 0.000 0.974 14 Q CA 0.789 56.220 55.803 -0.620 0.000 0.840 14 Q CB 0.056 28.240 28.738 -0.923 0.000 0.898 14 Q HN 0.597 nan 8.270 nan 0.000 0.430 15 F N -0.652 119.096 119.950 -0.336 0.000 2.518 15 F HA 0.340 4.867 4.527 0.000 0.000 0.323 15 F C -1.911 173.762 175.800 -0.210 0.000 1.129 15 F CA -2.242 55.549 58.000 -0.348 0.000 0.920 15 F CB 1.818 40.443 39.000 -0.625 0.000 1.160 15 F HN -0.081 nan 8.300 nan 0.000 0.440 16 P HA 0.008 nan 4.420 nan 0.000 0.225 16 P C 0.540 177.905 177.300 0.108 0.000 1.142 16 P CA 0.653 63.801 63.100 0.081 0.000 0.894 16 P CB 0.595 32.318 31.700 0.037 0.000 0.895 17 D N 0.570 121.024 120.400 0.090 0.000 2.417 17 D HA -0.013 4.627 4.640 0.000 0.000 0.225 17 D C 0.095 176.473 176.300 0.130 0.000 0.983 17 D CA 1.016 55.068 54.000 0.086 0.000 0.949 17 D CB -0.010 40.827 40.800 0.063 0.000 0.879 17 D HN 0.202 nan 8.370 nan 0.000 0.520 18 S N 0.358 116.187 115.700 0.216 0.000 2.521 18 S HA 0.268 4.738 4.470 0.000 0.000 0.295 18 S C -0.237 174.658 174.600 0.491 0.000 1.098 18 S CA -0.937 57.496 58.200 0.388 0.000 0.999 18 S CB 2.942 66.490 63.200 0.580 0.000 1.034 18 S HN -0.071 nan 8.310 nan 0.000 0.483 19 E N 2.608 122.940 120.200 0.220 0.000 2.216 19 E HA 0.365 4.715 4.350 0.000 0.000 0.279 19 E C -2.443 173.969 176.600 -0.313 0.000 0.997 19 E CA -2.233 54.174 56.400 0.013 0.000 0.817 19 E CB 0.886 30.571 29.700 -0.024 0.000 1.096 19 E HN 0.274 nan 8.360 nan 0.000 0.393 20 P HA 0.097 nan 4.420 nan 0.000 0.269 20 P C -2.495 174.327 177.300 -0.797 0.000 1.217 20 P CA -0.934 61.286 63.100 -1.466 0.000 0.783 20 P CB -0.308 30.752 31.700 -1.066 0.000 0.898 21 P HA 0.278 nan 4.420 nan 0.000 0.282 21 P C -0.210 176.988 177.300 -0.171 0.000 1.262 21 P CA -0.074 62.821 63.100 -0.342 0.000 0.773 21 P CB 0.755 32.305 31.700 -0.250 0.000 0.879 25 L N 3.821 125.021 121.223 -0.040 0.000 2.556 25 L HA 0.445 4.785 4.340 0.000 0.000 0.243 25 L C 1.223 178.074 176.870 -0.032 0.000 1.331 25 L CA -0.172 54.642 54.840 -0.043 0.000 0.927 25 L CB 0.649 42.670 42.059 -0.063 0.000 1.219 25 L HN 0.155 nan 8.230 nan 0.000 0.490 26 R N 0.296 120.781 120.500 -0.025 0.000 2.359 26 R HA 0.217 4.557 4.340 0.000 0.000 0.231 26 R C 0.166 176.456 176.300 -0.018 0.000 0.913 26 R CA 0.088 56.176 56.100 -0.020 0.000 1.075 26 R CB 0.609 30.900 30.300 -0.016 0.000 1.087 26 R HN 0.591 nan 8.270 nan 0.000 0.515 27 S N -2.740 112.948 115.700 -0.021 0.000 2.643 27 S HA 0.084 4.554 4.470 0.000 0.000 0.266 27 S C 0.665 175.253 174.600 -0.020 0.000 1.130 27 S CA -0.905 57.284 58.200 -0.018 0.000 0.817 27 S CB 0.985 64.177 63.200 -0.015 0.000 1.107 27 S HN -0.210 nan 8.310 nan 0.000 0.471 28 V N 1.411 121.315 119.914 -0.017 0.000 2.469 28 V HA -0.022 4.098 4.120 0.000 0.000 0.251 28 V C 2.660 178.744 176.094 -0.017 0.000 1.064 28 V CA 2.625 64.915 62.300 -0.017 0.000 1.066 28 V CB -1.542 30.273 31.823 -0.013 0.000 0.667 28 V HN 1.057 nan 8.190 nan 0.000 0.461 29 G N -0.585 108.206 108.800 -0.015 0.000 2.402 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 29 G C 1.266 176.156 174.900 -0.017 0.000 1.162 29 G CA 0.801 45.893 45.100 -0.014 0.000 0.777 29 G HN 0.500 nan 8.290 nan 0.000 0.539 30 D N 0.658 121.046 120.400 -0.020 0.000 2.144 30 D HA -0.074 4.566 4.640 0.000 0.000 0.199 30 D C 2.526 178.809 176.300 -0.029 0.000 0.984 30 D CA 0.619 54.605 54.000 -0.024 0.000 0.834 30 D CB 0.063 40.847 40.800 -0.026 0.000 0.955 30 D HN 0.370 nan 8.370 nan 0.000 0.465 31 I N 1.230 121.781 120.570 -0.032 0.000 2.233 31 I HA -0.201 3.969 4.170 0.000 0.000 0.243 31 I C 2.287 178.386 176.117 -0.029 0.000 1.093 31 I CA 0.969 62.246 61.300 -0.038 0.000 1.380 31 I CB -0.258 37.718 38.000 -0.041 0.000 1.067 31 I HN -0.079 nan 8.210 nan 0.000 0.413 32 E N 0.736 120.923 120.200 -0.021 0.000 2.077 32 E HA -0.260 4.090 4.350 0.000 0.000 0.193 32 E C 2.218 178.810 176.600 -0.013 0.000 0.989 32 E CA 1.130 57.521 56.400 -0.015 0.000 0.800 32 E CB -0.143 29.550 29.700 -0.012 0.000 0.746 32 E HN 0.557 nan 8.360 nan 0.000 0.452 33 Q N 0.555 120.346 119.800 -0.014 0.000 2.020 33 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 33 Q C 2.182 178.176 176.000 -0.011 0.000 0.982 33 Q CA 1.026 56.822 55.803 -0.011 0.000 0.838 33 Q CB -0.039 28.691 28.738 -0.012 0.000 0.899 33 Q HN 0.212 nan 8.270 nan 0.000 0.423 34 E N 0.751 120.942 120.200 -0.016 0.000 2.110 34 E HA -0.181 4.169 4.350 0.000 0.000 0.193 34 E C 2.048 178.643 176.600 -0.008 0.000 0.988 34 E CA 0.694 57.085 56.400 -0.015 0.000 0.804 34 E CB -0.244 29.439 29.700 -0.029 0.000 0.745 34 E HN 0.195 nan 8.360 nan 0.000 0.458 35 L N 1.665 122.881 121.223 -0.011 0.000 2.017 35 L HA -0.160 4.180 4.340 0.000 0.000 0.208 35 L C 2.309 179.180 176.870 0.002 0.000 1.073 35 L CA 1.976 56.813 54.840 -0.004 0.000 0.745 35 L CB -0.543 41.511 42.059 -0.008 0.000 0.894 35 L HN 0.091 nan 8.230 nan 0.000 0.432 36 E N -0.711 119.489 120.200 -0.001 0.000 2.058 36 E HA -0.278 4.072 4.350 0.000 0.000 0.194 36 E C 2.371 178.974 176.600 0.004 0.000 0.997 36 E CA 1.319 57.719 56.400 0.001 0.000 0.801 36 E CB -0.085 29.614 29.700 -0.002 0.000 0.746 36 E HN 0.453 nan 8.360 nan 0.000 0.450 37 R N -0.080 120.422 120.500 0.003 0.000 2.083 37 R HA -0.157 4.183 4.340 0.000 0.000 0.237 37 R C 2.420 178.728 176.300 0.013 0.000 1.137 37 R CA 1.175 57.278 56.100 0.006 0.000 0.951 37 R CB -0.349 29.954 30.300 0.005 0.000 0.851 37 R HN 0.198 nan 8.270 nan 0.000 0.434 38 A N 1.759 124.589 122.820 0.018 0.000 1.841 38 A HA -0.212 4.108 4.320 0.000 0.000 0.216 38 A C 1.914 179.512 177.584 0.024 0.000 1.199 38 A CA 1.516 53.570 52.037 0.028 0.000 0.621 38 A CB -0.382 18.640 19.000 0.036 0.000 0.835 38 A HN 0.114 nan 8.150 nan 0.000 0.445 39 K N -0.109 120.303 120.400 0.019 0.000 2.059 39 K HA -0.220 4.100 4.320 0.000 0.000 0.212 39 K C 2.265 178.873 176.600 0.013 0.000 1.050 39 K CA 1.580 57.877 56.287 0.016 0.000 0.927 39 K CB -1.007 31.499 32.500 0.011 0.000 0.714 39 K HN 0.505 nan 8.250 nan 0.000 0.447 40 A N 1.327 124.154 122.820 0.011 0.000 1.883 40 A HA -0.166 4.154 4.320 0.000 0.000 0.217 40 A C 2.464 180.054 177.584 0.010 0.000 1.186 40 A CA 2.280 54.322 52.037 0.008 0.000 0.624 40 A CB -0.594 18.409 19.000 0.006 0.000 0.822 40 A HN 0.303 nan 8.150 nan 0.000 0.444 41 S N -0.220 115.488 115.700 0.013 0.000 2.368 41 S HA -0.048 4.422 4.470 0.000 0.000 0.224 41 S C 1.803 176.412 174.600 0.015 0.000 1.029 41 S CA 1.229 59.438 58.200 0.015 0.000 0.988 41 S CB -0.475 62.737 63.200 0.019 0.000 0.838 41 S HN 0.527 nan 8.310 nan 0.000 0.462 42 I N 1.278 121.860 120.570 0.019 0.000 2.194 42 I HA -0.248 3.922 4.170 0.000 0.000 0.246 42 I C 2.808 178.934 176.117 0.015 0.000 1.093 42 I CA 1.285 62.596 61.300 0.019 0.000 1.355 42 I CB -0.295 37.719 38.000 0.023 0.000 1.046 42 I HN 0.226 nan 8.210 nan 0.000 0.413 43 R N 0.517 121.024 120.500 0.012 0.000 2.073 43 R HA -0.213 4.127 4.340 0.000 0.000 0.234 43 R C 2.484 178.787 176.300 0.006 0.000 1.134 43 R CA 1.535 57.640 56.100 0.008 0.000 0.952 43 R CB -0.123 30.180 30.300 0.005 0.000 0.850 43 R HN 0.091 nan 8.270 nan 0.000 0.433 44 R N 0.484 120.988 120.500 0.006 0.000 2.066 44 R HA -0.066 4.274 4.340 0.000 0.000 0.232 44 R C 2.092 178.396 176.300 0.007 0.000 1.131 44 R CA 1.214 57.316 56.100 0.005 0.000 0.955 44 R CB -0.710 29.593 30.300 0.006 0.000 0.851 44 R HN 0.155 nan 8.270 nan 0.000 0.432 45 L N 1.113 122.342 121.223 0.010 0.000 1.989 45 L HA -0.178 4.162 4.340 0.000 0.000 0.211 45 L C 2.115 178.994 176.870 0.014 0.000 1.071 45 L CA 1.903 56.750 54.840 0.013 0.000 0.749 45 L CB -1.265 40.802 42.059 0.013 0.000 0.890 45 L HN 0.293 nan 8.230 nan 0.000 0.431 46 E N -0.547 119.661 120.200 0.013 0.000 2.118 46 E HA -0.277 4.073 4.350 0.000 0.000 0.195 46 E C 2.027 178.634 176.600 0.011 0.000 0.992 46 E CA 0.974 57.382 56.400 0.014 0.000 0.804 46 E CB -0.173 29.534 29.700 0.013 0.000 0.741 46 E HN 0.574 nan 8.360 nan 0.000 0.458 47 Q N 0.478 120.281 119.800 0.006 0.000 2.119 47 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 47 Q C 1.834 177.837 176.000 0.005 0.000 0.972 47 Q CA 1.123 56.925 55.803 -0.001 0.000 0.847 47 Q CB 0.156 28.890 28.738 -0.006 0.000 0.903 47 Q HN 0.319 nan 8.270 nan 0.000 0.433 48 E N -0.658 119.549 120.200 0.012 0.000 2.072 48 E HA -0.127 4.223 4.350 0.000 0.000 0.190 48 E C 2.092 178.709 176.600 0.029 0.000 0.982 48 E CA 1.193 57.604 56.400 0.019 0.000 0.803 48 E CB 0.218 29.928 29.700 0.017 0.000 0.755 48 E HN 0.197 nan 8.360 nan 0.000 0.453 49 V N 1.919 121.850 119.914 0.028 0.000 2.261 49 V HA -0.314 3.806 4.120 0.000 0.000 0.246 49 V C 1.861 177.984 176.094 0.048 0.000 1.047 49 V CA 2.039 64.360 62.300 0.036 0.000 1.015 49 V CB -0.825 31.017 31.823 0.031 0.000 0.642 49 V HN 0.290 nan 8.190 nan 0.000 0.446 50 N N -0.153 118.572 118.700 0.042 0.000 2.060 50 N HA -0.290 4.450 4.740 0.000 0.000 0.195 50 N C 1.968 177.529 175.510 0.086 0.000 1.028 50 N CA 1.742 54.824 53.050 0.053 0.000 0.861 50 N CB -0.204 38.297 38.487 0.023 0.000 1.029 50 N HN 0.619 nan 8.380 nan 0.000 0.428 51 Q N 0.441 120.280 119.800 0.064 0.000 2.124 51 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 51 Q C 1.660 177.754 176.000 0.158 0.000 0.977 51 Q CA 0.887 56.748 55.803 0.096 0.000 0.850 51 Q CB 0.050 28.815 28.738 0.046 0.000 0.901 51 Q HN 0.401 nan 8.270 nan 0.000 0.429 52 E N 0.745 121.009 120.200 0.106 0.000 2.106 52 E HA -0.123 4.227 4.350 0.000 0.000 0.192 52 E C 1.964 178.625 176.600 0.101 0.000 0.984 52 E CA 0.772 57.227 56.400 0.092 0.000 0.806 52 E CB -0.069 29.667 29.700 0.061 0.000 0.750 52 E HN 0.308 nan 8.360 nan 0.000 0.458 53 R N -0.271 120.293 120.500 0.107 0.000 2.096 53 R HA -0.106 4.234 4.340 0.000 0.000 0.235 53 R C 2.259 178.639 176.300 0.134 0.000 1.127 53 R CA 0.992 57.152 56.100 0.099 0.000 0.968 53 R CB -0.326 30.029 30.300 0.092 0.000 0.861 53 R HN 0.115 nan 8.270 nan 0.000 0.440 54 F N 2.444 122.411 119.950 0.028 0.000 2.084 54 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 54 F C 1.493 177.331 175.800 0.064 0.000 1.111 54 F CA 0.982 59.002 58.000 0.033 0.000 1.224 54 F CB -0.203 38.803 39.000 0.011 0.000 0.991 54 F HN -0.131 nan 8.300 nan 0.000 0.471 58 Y N 3.314 123.437 120.300 -0.296 0.000 2.049 58 Y HA -0.116 4.434 4.550 -0.000 0.000 0.277 58 Y C 2.476 178.291 175.900 -0.142 0.000 1.143 58 Y CA 2.385 60.330 58.100 -0.259 0.000 1.115 58 Y CB -0.604 37.661 38.460 -0.325 0.000 0.975 58 Y HN 0.085 nan 8.280 nan 0.000 0.487 59 L N 0.017 121.144 121.223 -0.160 0.000 2.043 59 L HA -0.302 4.038 4.340 0.000 0.000 0.212 59 L C 2.591 179.346 176.870 -0.191 0.000 1.075 59 L CA 2.006 56.717 54.840 -0.216 0.000 0.752 59 L CB -0.676 41.345 42.059 -0.063 0.000 0.891 59 L HN 0.296 nan 8.230 nan 0.000 0.432 60 Q N -0.641 119.082 119.800 -0.128 0.000 2.167 60 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 60 Q C 2.009 177.940 176.000 -0.115 0.000 0.970 60 Q CA 1.917 57.661 55.803 -0.098 0.000 0.855 60 Q CB 0.058 28.758 28.738 -0.064 0.000 0.911 60 Q HN 0.419 nan 8.270 nan 0.000 0.438 61 T N 0.264 114.728 114.554 -0.149 0.000 2.851 61 T HA -0.016 4.334 4.350 0.000 0.000 0.262 61 T C 1.657 176.250 174.700 -0.179 0.000 1.043 61 T CA 0.770 62.788 62.100 -0.137 0.000 1.140 61 T CB -0.159 68.637 68.868 -0.120 0.000 0.872 61 T HN 0.189 nan 8.240 nan 0.000 0.446 62 L N 0.357 121.399 121.223 -0.302 0.000 1.970 62 L HA -0.115 4.225 4.340 0.000 0.000 0.212 62 L C 2.439 179.203 176.870 -0.177 0.000 1.071 62 L CA 1.098 55.758 54.840 -0.299 0.000 0.751 62 L CB -0.619 41.168 42.059 -0.454 0.000 0.889 62 L HN 0.214 nan 8.230 nan 0.000 0.432 63 L N 0.445 121.573 121.223 -0.159 0.000 1.952 63 L HA -0.305 4.035 4.340 0.000 0.000 0.231 63 L C 2.594 179.416 176.870 -0.080 0.000 1.088 63 L CA 2.374 57.153 54.840 -0.102 0.000 0.802 63 L CB -1.009 40.999 42.059 -0.085 0.000 0.903 63 L HN 0.274 nan 8.230 nan 0.000 0.439 64 A N -0.837 121.938 122.820 -0.074 0.000 2.171 64 A HA -0.334 3.986 4.320 0.000 0.000 0.223 64 A C 2.149 179.703 177.584 -0.051 0.000 1.166 64 A CA 2.539 54.542 52.037 -0.056 0.000 0.668 64 A CB -0.928 18.040 19.000 -0.052 0.000 0.807 64 A HN 0.770 nan 8.150 nan 0.000 0.475 65 K N -2.438 117.925 120.400 -0.061 0.000 2.360 65 K HA 0.207 4.527 4.320 0.000 0.000 0.196 65 K C 0.408 176.983 176.600 -0.042 0.000 1.049 65 K CA 0.668 56.926 56.287 -0.048 0.000 1.049 65 K CB 0.367 32.838 32.500 -0.049 0.000 0.881 65 K HN 0.087 nan 8.250 nan 0.000 0.542 66 E N 0.971 121.143 120.200 -0.047 0.000 2.887 66 E HA 0.207 4.557 4.350 0.000 0.000 0.206 66 E C -1.065 175.515 176.600 -0.035 0.000 0.983 66 E CA -0.136 56.241 56.400 -0.038 0.000 1.141 66 E CB 0.662 30.337 29.700 -0.041 0.000 1.061 66 E HN 0.165 nan 8.360 nan 0.000 0.468 67 K N 0.000 120.379 120.400 -0.035 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 67 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543