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 1whc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAEL TALESLIEMG FPRGRAEKAL ALTGNQGIEA AMDWLMEHED DATA SEQUENCE DPDVDEPLSG PSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N -1.053 114.640 115.700 -0.011 0.000 3.313 2 S HA 0.207 4.673 4.470 -0.007 0.000 0.247 2 S C 0.496 175.091 174.600 -0.007 0.000 1.058 2 S CA 0.565 58.761 58.200 -0.008 0.000 0.794 2 S CB 0.469 63.665 63.200 -0.007 0.000 0.842 2 S HN 0.579 8.881 8.310 -0.013 0.000 0.526 3 S N 0.495 116.190 115.700 -0.008 0.000 2.548 3 S HA 0.238 4.705 4.470 -0.006 0.000 0.286 3 S C -1.052 173.543 174.600 -0.009 0.000 1.098 3 S CA -0.485 57.711 58.200 -0.007 0.000 0.930 3 S CB 2.334 65.531 63.200 -0.005 0.000 1.070 3 S HN -0.401 7.903 8.310 -0.010 0.000 0.480 4 G N 0.640 109.435 108.800 -0.007 0.000 4.144 4 G HA2 -0.025 3.931 3.960 -0.008 0.000 0.261 4 G HA3 -0.025 3.930 3.960 -0.010 0.000 0.261 4 G C -1.224 173.673 174.900 -0.006 0.000 3.644 4 G CA 0.039 45.134 45.100 -0.008 0.000 0.583 4 G HN -0.040 8.247 8.290 -0.006 0.000 0.247 5 S N 1.682 117.380 115.700 -0.004 0.000 2.500 5 S HA 0.292 4.760 4.470 -0.003 0.000 0.301 5 S C 0.042 174.641 174.600 -0.002 0.000 1.092 5 S CA -0.213 57.985 58.200 -0.003 0.000 1.030 5 S CB 1.120 64.319 63.200 -0.002 0.000 1.031 5 S HN -0.299 8.008 8.310 -0.004 0.000 0.483 6 S N 1.434 117.133 115.700 -0.001 0.000 3.465 6 S HA -0.193 4.277 4.470 0.000 0.000 0.849 6 S C -0.873 173.727 174.600 0.000 0.000 1.200 6 S CA 0.901 59.101 58.200 -0.000 0.000 0.947 6 S CB 0.520 63.721 63.200 0.000 0.000 0.609 6 S HN 0.209 8.518 8.310 -0.001 0.000 0.300 7 G N 0.118 108.918 108.800 0.001 0.000 3.164 7 G HA2 0.172 4.134 3.960 0.002 0.000 0.312 7 G HA3 0.172 4.134 3.960 0.003 0.000 0.312 7 G C -1.910 172.992 174.900 0.004 0.000 1.530 7 G CA 0.105 45.206 45.100 0.003 0.000 1.079 7 G HN 0.072 8.363 8.290 0.002 0.000 0.527 8 A N 3.533 126.356 122.820 0.005 0.000 2.284 8 A HA 0.288 4.611 4.320 0.005 0.000 0.317 8 A C -0.748 176.841 177.584 0.007 0.000 1.120 8 A CA -0.554 51.486 52.037 0.005 0.000 0.900 8 A CB 1.647 20.649 19.000 0.004 0.000 1.319 8 A HN 0.043 8.196 8.150 0.004 0.000 0.494 9 E N -0.614 119.590 120.200 0.007 0.000 2.402 9 E HA 0.200 4.556 4.350 0.011 0.000 0.244 9 E C -0.455 176.149 176.600 0.007 0.000 0.945 9 E CA -0.264 56.142 56.400 0.009 0.000 0.774 9 E CB -0.058 29.648 29.700 0.009 0.000 1.296 9 E HN 0.214 8.577 8.360 0.006 0.000 0.414 10 L N 3.168 124.396 121.223 0.008 0.000 1.961 10 L HA -0.142 4.201 4.340 0.004 0.000 0.209 10 L C -0.022 176.851 176.870 0.004 0.000 1.075 10 L CA 1.995 56.838 54.840 0.005 0.000 0.749 10 L CB 0.351 42.413 42.059 0.006 0.000 0.890 10 L HN 0.327 8.563 8.230 0.010 0.000 0.433 11 T N -7.847 106.711 114.554 0.006 0.000 2.769 11 T HA -0.018 4.333 4.350 0.002 0.000 0.306 11 T C -0.761 173.942 174.700 0.006 0.000 1.400 11 T CA -1.586 60.516 62.100 0.003 0.000 1.007 11 T CB 2.318 71.185 68.868 -0.002 0.000 1.392 11 T HN -0.860 7.386 8.240 0.009 0.000 0.500 12 A N 0.532 123.353 122.820 0.001 0.000 1.948 12 A HA -0.214 4.112 4.320 0.010 0.000 0.220 12 A C 2.037 179.624 177.584 0.005 0.000 1.177 12 A CA 2.940 54.979 52.037 0.002 0.000 0.636 12 A CB -0.738 18.257 19.000 -0.009 0.000 0.815 12 A HN 0.553 8.700 8.150 -0.004 0.000 0.449 13 L N -1.760 119.462 121.223 -0.003 0.000 1.961 13 L HA -0.349 3.987 4.340 -0.007 0.000 0.209 13 L C 1.952 178.836 176.870 0.022 0.000 1.075 13 L CA 2.645 57.485 54.840 -0.001 0.000 0.749 13 L CB -1.324 40.727 42.059 -0.014 0.000 0.890 13 L HN -0.138 8.081 8.230 -0.008 0.006 0.433 14 E N -1.037 119.173 120.200 0.018 0.000 2.086 14 E HA -0.535 3.831 4.350 0.027 0.000 0.205 14 E C 2.749 179.372 176.600 0.038 0.000 1.027 14 E CA 3.046 59.461 56.400 0.025 0.000 0.830 14 E CB -0.791 28.918 29.700 0.015 0.000 0.751 14 E HN -0.618 7.747 8.360 0.009 0.000 0.456 15 S N -1.201 114.520 115.700 0.035 0.000 2.381 15 S HA -0.292 4.199 4.470 0.035 0.000 0.230 15 S C 2.391 177.037 174.600 0.076 0.000 1.052 15 S CA 3.251 61.478 58.200 0.044 0.000 1.068 15 S CB -0.334 62.889 63.200 0.038 0.000 0.918 15 S HN 0.331 8.542 8.310 0.026 0.114 0.448 16 L N 0.057 121.339 121.223 0.099 0.000 2.012 16 L HA -0.326 4.156 4.340 0.237 0.000 0.210 16 L C 2.133 179.138 176.870 0.224 0.000 1.073 16 L CA 2.821 57.776 54.840 0.192 0.000 0.748 16 L CB -0.006 42.140 42.059 0.146 0.000 0.891 16 L HN -0.417 7.778 8.230 0.071 0.077 0.431 17 I N -0.108 120.547 120.570 0.140 0.000 2.315 17 I HA -0.512 3.926 4.170 0.159 -0.173 0.251 17 I C 2.810 178.962 176.117 0.059 0.000 1.125 17 I CA 3.881 65.247 61.300 0.110 0.000 1.392 17 I CB -0.466 37.574 38.000 0.067 0.000 1.065 17 I HN 0.017 8.219 8.210 0.101 0.068 0.424 18 E N 0.117 120.344 120.200 0.046 0.000 2.333 18 E HA -0.246 4.106 4.350 0.003 0.000 0.198 18 E C 1.267 177.850 176.600 -0.028 0.000 1.007 18 E CA 2.588 58.995 56.400 0.011 0.000 0.845 18 E CB -0.112 29.598 29.700 0.016 0.000 0.766 18 E HN -0.243 8.021 8.360 0.059 0.131 0.507 19 M N -3.022 116.555 119.600 -0.039 0.000 2.494 19 M HA -0.001 4.382 4.480 -0.162 0.000 0.232 19 M C 0.332 176.385 176.300 -0.412 0.000 1.137 19 M CA 0.102 55.276 55.300 -0.211 0.000 1.012 19 M CB 0.498 32.977 32.600 -0.200 0.000 1.567 19 M HN 0.183 8.286 8.290 0.047 0.215 0.486 20 G N -1.191 107.488 108.800 -0.202 0.000 2.160 20 G HA2 -0.375 3.541 3.960 -0.074 0.000 0.251 20 G HA3 -0.375 3.466 3.960 -0.199 0.000 0.251 20 G C -0.603 174.216 174.900 -0.135 0.000 1.008 20 G CA 0.523 45.524 45.100 -0.166 0.000 0.724 20 G HN 0.111 8.160 8.290 -0.090 0.187 0.514 21 F N 0.446 120.409 119.950 0.021 0.000 2.377 21 F HA 0.297 4.844 4.527 0.032 0.000 0.328 21 F C -1.137 174.677 175.800 0.023 0.000 1.094 21 F CA -3.978 54.039 58.000 0.028 0.000 1.093 21 F CB 0.272 39.292 39.000 0.034 0.000 1.214 21 F HN -0.880 7.437 8.300 0.069 0.024 0.518 22 P HA 0.210 4.696 4.420 0.110 0.000 0.280 22 P C 0.202 177.557 177.300 0.091 0.000 1.244 22 P CA -0.534 62.647 63.100 0.135 0.000 0.784 22 P CB 0.888 32.657 31.700 0.114 0.000 0.913 23 R N 5.628 126.163 120.500 0.058 0.000 2.097 23 R HA -0.494 3.864 4.340 0.030 0.000 0.236 23 R C 2.256 178.553 176.300 -0.004 0.000 1.135 23 R CA 4.543 60.658 56.100 0.025 0.000 0.934 23 R CB -0.405 29.904 30.300 0.015 0.000 0.846 23 R HN 0.603 8.906 8.270 0.055 0.000 0.431 24 G N -3.479 105.320 108.800 -0.000 0.000 2.606 24 G HA2 -0.322 3.619 3.960 -0.032 0.000 0.221 24 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.221 24 G C 1.787 176.658 174.900 -0.048 0.000 1.152 24 G CA 1.897 46.985 45.100 -0.019 0.000 0.765 24 G HN 0.446 8.744 8.290 0.013 0.000 0.595 25 R N 1.845 122.332 120.500 -0.020 0.000 2.070 25 R HA -0.398 3.917 4.340 -0.041 0.000 0.227 25 R C 2.099 178.315 176.300 -0.140 0.000 1.147 25 R CA 3.138 59.212 56.100 -0.044 0.000 0.924 25 R CB -0.121 30.187 30.300 0.013 0.000 0.827 25 R HN -0.772 7.420 8.270 0.016 0.087 0.431 26 A N -0.575 122.185 122.820 -0.099 0.000 1.881 26 A HA -0.411 3.815 4.320 -0.156 0.000 0.219 26 A C 2.239 179.732 177.584 -0.151 0.000 1.215 26 A CA 3.422 55.391 52.037 -0.113 0.000 0.648 26 A CB -1.264 17.722 19.000 -0.022 0.000 0.832 26 A HN 0.175 8.301 8.150 -0.040 0.000 0.455 27 E N -2.348 117.781 120.200 -0.119 0.000 2.033 27 E HA -0.432 3.849 4.350 -0.115 0.000 0.199 27 E C 2.301 178.771 176.600 -0.217 0.000 1.011 27 E CA 3.512 59.833 56.400 -0.132 0.000 0.815 27 E CB -0.346 29.299 29.700 -0.091 0.000 0.755 27 E HN 0.322 8.524 8.360 -0.079 0.111 0.451 28 K N -0.379 119.866 120.400 -0.259 0.000 2.020 28 K HA -0.382 3.752 4.320 -0.309 0.000 0.212 28 K C 2.191 178.394 176.600 -0.663 0.000 1.050 28 K CA 3.129 59.179 56.287 -0.394 0.000 0.929 28 K CB -0.036 32.248 32.500 -0.361 0.000 0.714 28 K HN -0.128 7.885 8.250 -0.201 0.116 0.443 29 A N 0.506 122.865 122.820 -0.768 0.000 1.834 29 A HA -0.378 2.904 4.320 -1.730 0.000 0.216 29 A C 1.834 179.105 177.584 -0.522 0.000 1.203 29 A CA 3.402 54.890 52.037 -0.914 0.000 0.621 29 A CB -0.713 18.011 19.000 -0.460 0.000 0.841 29 A HN 0.795 8.476 8.150 -0.568 0.128 0.446 30 L N -0.522 120.516 121.223 -0.307 0.000 2.010 30 L HA -0.328 3.920 4.340 -0.154 0.000 0.219 30 L C 3.212 179.959 176.870 -0.205 0.000 1.077 30 L CA 2.710 57.434 54.840 -0.195 0.000 0.773 30 L CB -2.060 39.921 42.059 -0.131 0.000 0.892 30 L HN 0.653 8.609 8.230 -0.268 0.112 0.436 31 A N -0.899 121.780 122.820 -0.234 0.000 1.858 31 A HA -0.326 3.907 4.320 -0.145 0.000 0.216 31 A C 2.650 180.094 177.584 -0.232 0.000 1.190 31 A CA 2.750 54.666 52.037 -0.200 0.000 0.617 31 A CB -0.410 18.476 19.000 -0.190 0.000 0.827 31 A HN 0.446 8.338 8.150 -0.254 0.106 0.443 32 L N -2.560 118.437 121.223 -0.376 0.000 1.990 32 L HA -0.400 3.781 4.340 -0.265 0.000 0.213 32 L C 2.584 179.312 176.870 -0.236 0.000 1.072 32 L CA 2.872 57.477 54.840 -0.392 0.000 0.755 32 L CB -0.026 41.534 42.059 -0.831 0.000 0.889 32 L HN 0.721 8.463 8.230 -0.498 0.190 0.432 33 T N -4.615 109.794 114.554 -0.242 0.000 2.777 33 T HA -0.183 4.140 4.350 -0.045 0.000 0.266 33 T C 1.233 175.889 174.700 -0.074 0.000 1.040 33 T CA 1.812 63.850 62.100 -0.103 0.000 1.141 33 T CB 0.702 69.522 68.868 -0.080 0.000 0.868 33 T HN 0.348 8.264 8.240 -0.337 0.122 0.444 34 G N 0.429 109.172 108.800 -0.095 0.000 2.247 34 G HA2 -0.254 3.733 3.960 -0.074 0.000 0.111 34 G HA3 -0.254 3.677 3.960 -0.049 0.000 0.111 34 G C -1.334 173.531 174.900 -0.057 0.000 1.045 34 G CA -0.618 44.442 45.100 -0.067 0.000 0.715 34 G HN 0.070 8.088 8.290 -0.130 0.194 0.485 35 N N -2.740 115.917 118.700 -0.071 0.000 2.686 35 N HA -0.446 4.256 4.740 -0.063 0.000 0.261 35 N C -0.049 175.439 175.510 -0.036 0.000 1.001 35 N CA 0.894 53.911 53.050 -0.055 0.000 0.764 35 N CB -1.061 37.397 38.487 -0.049 0.000 0.898 35 N HN 0.580 8.752 8.380 -0.097 0.150 0.544 36 Q N -2.118 117.663 119.800 -0.032 0.000 2.200 36 Q HA -0.023 4.308 4.340 -0.016 0.000 0.197 36 Q C 0.636 176.630 176.000 -0.010 0.000 0.953 36 Q CA 1.235 57.028 55.803 -0.017 0.000 0.851 36 Q CB 1.199 29.931 28.738 -0.011 0.000 0.938 36 Q HN 0.179 8.425 8.270 -0.039 0.000 0.488 37 G N -3.574 105.220 108.800 -0.009 0.000 2.340 37 G HA2 0.106 4.066 3.960 -0.001 0.000 0.299 37 G HA3 0.106 4.070 3.960 0.006 0.000 0.299 37 G C -1.203 173.700 174.900 0.004 0.000 1.291 37 G CA -0.540 44.560 45.100 0.000 0.000 0.841 37 G HN -0.939 7.341 8.290 -0.016 0.000 0.500 38 I N 1.103 121.683 120.570 0.017 0.000 2.130 38 I HA -0.384 3.800 4.170 0.023 0.000 0.234 38 I C 1.391 177.530 176.117 0.037 0.000 1.067 38 I CA 3.345 64.664 61.300 0.031 0.000 1.339 38 I CB 0.389 38.417 38.000 0.047 0.000 1.073 38 I HN 0.330 8.552 8.210 0.019 0.000 0.405 39 E N 0.333 120.557 120.200 0.040 0.000 2.136 39 E HA -0.560 3.822 4.350 0.053 0.000 0.208 39 E C 2.253 178.880 176.600 0.045 0.000 1.035 39 E CA 4.237 60.663 56.400 0.044 0.000 0.838 39 E CB -0.759 28.963 29.700 0.036 0.000 0.748 39 E HN 0.447 8.829 8.360 0.037 0.000 0.459 40 A N -2.131 120.710 122.820 0.035 0.000 1.865 40 A HA -0.252 4.096 4.320 0.047 0.000 0.217 40 A C 1.883 179.499 177.584 0.053 0.000 1.191 40 A CA 2.923 54.983 52.037 0.039 0.000 0.623 40 A CB -0.820 18.192 19.000 0.021 0.000 0.826 40 A HN 0.031 8.203 8.150 0.027 -0.006 0.444 41 A N -1.177 121.659 122.820 0.026 0.000 1.835 41 A HA -0.397 3.925 4.320 0.003 0.000 0.215 41 A C 1.972 179.598 177.584 0.071 0.000 1.199 41 A CA 2.590 54.635 52.037 0.015 0.000 0.615 41 A CB -0.616 18.360 19.000 -0.039 0.000 0.838 41 A HN -0.430 7.663 8.150 0.013 0.065 0.444 42 M N -1.009 118.616 119.600 0.042 0.000 2.147 42 M HA -0.565 3.899 4.480 -0.026 0.000 0.253 42 M C 1.951 178.300 176.300 0.082 0.000 1.075 42 M CA 3.801 59.127 55.300 0.043 0.000 1.085 42 M CB -0.659 31.985 32.600 0.072 0.000 1.305 42 M HN 0.553 8.744 8.290 0.035 0.120 0.409 43 D N -1.373 119.083 120.400 0.093 0.000 2.154 43 D HA -0.363 4.316 4.640 0.065 0.000 0.190 43 D C 1.965 178.345 176.300 0.133 0.000 1.003 43 D CA 3.887 57.944 54.000 0.095 0.000 0.849 43 D CB -0.321 40.536 40.800 0.094 0.000 0.942 43 D HN -0.228 8.200 8.370 0.081 -0.010 0.446 44 W N 0.483 121.782 121.300 -0.002 0.000 2.332 44 W HA -0.442 4.290 4.660 0.120 0.000 0.321 44 W C 1.956 178.505 176.519 0.050 0.000 1.219 44 W CA 4.279 61.642 57.345 0.030 0.000 1.277 44 W CB 0.047 29.460 29.460 -0.078 0.000 1.161 44 W HN -0.064 8.217 8.180 0.303 0.081 0.476 45 L N -1.626 119.803 121.223 0.343 0.000 1.951 45 L HA -0.751 3.718 4.340 0.214 0.000 0.222 45 L C 2.647 179.500 176.870 -0.027 0.000 1.078 45 L CA 3.452 58.361 54.840 0.115 0.000 0.778 45 L CB -0.321 41.657 42.059 -0.135 0.000 0.893 45 L HN -0.453 7.956 8.230 0.368 0.041 0.436 46 M N -4.389 115.211 119.600 -0.001 0.000 2.146 46 M HA -0.470 4.025 4.480 0.024 0.000 0.256 46 M C 3.411 179.675 176.300 -0.060 0.000 1.075 46 M CA 2.696 57.996 55.300 0.000 0.000 1.082 46 M CB -1.509 31.107 32.600 0.026 0.000 1.355 46 M HN 0.298 8.497 8.290 0.021 0.104 0.402 47 E N -0.143 119.995 120.200 -0.102 0.000 2.072 47 E HA -0.249 4.004 4.350 -0.163 0.000 0.190 47 E C 2.305 178.687 176.600 -0.363 0.000 0.982 47 E CA 2.822 59.098 56.400 -0.207 0.000 0.803 47 E CB 0.340 29.913 29.700 -0.213 0.000 0.755 47 E HN -0.267 7.947 8.360 -0.062 0.109 0.453 48 H N -2.470 116.271 119.070 -0.549 0.000 2.524 48 H HA 0.177 4.448 4.556 -0.475 0.000 0.280 48 H C 1.277 176.438 175.328 -0.279 0.000 1.018 48 H CA 0.313 56.015 56.048 -0.576 0.000 1.165 48 H CB -0.882 28.169 29.762 -1.185 0.000 1.411 48 H HN 0.389 8.287 8.280 -0.286 0.210 0.569 49 E N 0.444 120.584 120.200 -0.100 0.000 2.273 49 E HA -0.340 4.017 4.350 0.012 0.000 0.198 49 E C 0.827 177.412 176.600 -0.024 0.000 1.002 49 E CA 2.694 59.079 56.400 -0.025 0.000 0.828 49 E CB -0.611 29.087 29.700 -0.004 0.000 0.747 49 E HN -0.534 7.532 8.360 -0.125 0.219 0.491 50 D N -1.788 118.569 120.400 -0.072 0.000 2.623 50 D HA 0.239 4.863 4.640 -0.026 0.000 0.252 50 D C -1.215 175.041 176.300 -0.073 0.000 1.294 50 D CA -0.331 53.634 54.000 -0.058 0.000 0.824 50 D CB 0.399 41.158 40.800 -0.068 0.000 1.070 50 D HN -0.526 7.734 8.370 -0.125 0.035 0.487 51 D N 1.317 121.673 120.400 -0.073 0.000 2.563 51 D HA -0.154 4.407 4.640 -0.131 0.000 0.229 51 D C 0.627 176.918 176.300 -0.015 0.000 1.159 51 D CA 0.250 54.221 54.000 -0.049 0.000 0.869 51 D CB 0.929 41.759 40.800 0.051 0.000 1.203 51 D HN -0.067 8.077 8.370 -0.061 0.189 0.478 52 P HA 0.007 4.422 4.420 -0.008 0.000 0.220 52 P C -1.214 176.100 177.300 0.023 0.000 1.152 52 P CA 0.839 63.938 63.100 -0.001 0.000 0.812 52 P CB 1.008 32.704 31.700 -0.008 0.000 0.792 53 D N -2.450 117.977 120.400 0.046 0.000 2.826 53 D HA 0.203 4.871 4.640 0.047 0.000 0.239 53 D C -0.576 175.776 176.300 0.086 0.000 1.329 53 D CA -0.499 53.535 54.000 0.056 0.000 0.854 53 D CB 0.895 41.723 40.800 0.046 0.000 1.494 53 D HN -0.264 8.142 8.370 0.060 0.000 0.540 54 V N 0.619 120.593 119.914 0.100 0.000 2.626 54 V HA -0.239 4.102 4.120 0.191 -0.107 0.252 54 V C -0.945 175.209 176.094 0.100 0.000 1.067 54 V CA 1.702 64.086 62.300 0.140 0.000 1.081 54 V CB 0.647 32.562 31.823 0.154 0.000 0.686 54 V HN -0.003 8.237 8.190 0.084 0.000 0.468 55 D N -1.792 118.651 120.400 0.072 0.000 2.517 55 D HA 0.101 4.770 4.640 0.049 0.000 0.263 55 D C -1.098 175.227 176.300 0.041 0.000 1.233 55 D CA -1.008 53.023 54.000 0.051 0.000 0.849 55 D CB 0.040 40.868 40.800 0.046 0.000 1.261 55 D HN -0.329 8.057 8.370 0.067 0.023 0.516 56 E N 1.986 122.210 120.200 0.040 0.000 2.459 56 E HA -0.135 4.234 4.350 0.032 0.000 0.264 56 E C -1.707 174.907 176.600 0.025 0.000 1.055 56 E CA -1.148 55.271 56.400 0.032 0.000 0.957 56 E CB -0.632 29.086 29.700 0.030 0.000 0.952 56 E HN 0.015 8.402 8.360 0.045 0.000 0.448 57 P HA 0.071 4.501 4.420 0.018 0.000 0.279 57 P C -0.922 176.387 177.300 0.015 0.000 1.239 57 P CA -0.425 62.686 63.100 0.017 0.000 0.789 57 P CB 0.603 32.312 31.700 0.016 0.000 0.933 58 L N 4.272 125.503 121.223 0.013 0.000 2.603 58 L HA 0.194 4.540 4.340 0.011 0.000 0.242 58 L C 0.141 177.016 176.870 0.009 0.000 1.169 58 L CA 0.154 55.001 54.840 0.011 0.000 1.029 58 L CB -1.378 40.687 42.059 0.010 0.000 1.361 58 L HN 0.249 8.487 8.230 0.013 0.000 0.439 59 S N 0.087 115.792 115.700 0.009 0.000 4.987 59 S HA 0.006 4.480 4.470 0.007 0.000 0.123 59 S C -0.736 173.868 174.600 0.007 0.000 1.018 59 S CA -0.061 58.144 58.200 0.008 0.000 1.391 59 S CB 0.913 64.117 63.200 0.008 0.000 1.576 59 S HN 0.267 8.583 8.310 0.010 0.000 0.424 60 G N 1.946 110.751 108.800 0.008 0.000 2.484 60 G HA2 -0.131 3.834 3.960 0.009 0.000 0.685 60 G HA3 -0.131 3.833 3.960 0.007 0.000 0.685 60 G C -3.293 171.611 174.900 0.008 0.000 1.294 60 G CA -0.719 44.386 45.100 0.008 0.000 0.879 60 G HN -0.357 7.939 8.290 0.009 0.000 0.646 61 P HA 0.078 4.502 4.420 0.007 0.000 0.273 61 P C -1.164 176.140 177.300 0.006 0.000 1.319 61 P CA -0.348 62.756 63.100 0.007 0.000 0.885 61 P CB 0.170 31.874 31.700 0.007 0.000 1.015 62 S N 3.872 119.576 115.700 0.006 0.000 2.457 62 S HA 0.064 4.536 4.470 0.005 0.000 0.216 62 S C -0.585 174.018 174.600 0.005 0.000 1.392 62 S CA -0.522 57.681 58.200 0.005 0.000 1.102 62 S CB -0.362 62.841 63.200 0.005 0.000 1.114 62 S HN 0.106 8.420 8.310 0.006 0.000 0.484 63 S N 2.618 118.321 115.700 0.004 0.000 3.650 63 S HA -0.244 4.229 4.470 0.004 0.000 0.800 63 S C -0.088 174.515 174.600 0.005 0.000 1.435 63 S CA 0.599 58.801 58.200 0.004 0.000 1.244 63 S CB 0.465 63.667 63.200 0.004 0.000 0.437 63 S HN 0.399 8.712 8.310 0.004 0.000 0.571 64 G N 0.000 108.803 108.800 0.004 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 64 G CA 0.000 45.103 45.100 0.005 0.000 0.502 64 G HN 0.000 8.292 8.290 0.004 0.000 0.925