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 2dkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGMK TSGKQDEAWI MSRLIKQLTD MGFPREPAEE ALKSNNMNLD DATA SEQUENCE QAMSALLEKK VDVDKRGLGV TDHNGMAAKS GPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.511 117.210 115.700 -0.002 0.000 2.545 2 S HA 0.100 4.569 4.470 -0.002 0.000 0.259 2 S C -0.664 173.935 174.600 -0.002 0.000 1.092 2 S CA 0.023 58.222 58.200 -0.002 0.000 1.054 2 S CB 1.174 64.373 63.200 -0.002 0.000 1.146 2 S HN 0.136 8.445 8.310 -0.002 0.000 0.447 3 S N 3.563 119.262 115.700 -0.002 0.000 2.646 3 S HA 0.257 4.726 4.470 -0.002 0.000 0.276 3 S C 0.339 174.937 174.600 -0.003 0.000 1.222 3 S CA -0.425 57.774 58.200 -0.002 0.000 1.014 3 S CB 0.907 64.106 63.200 -0.002 0.000 0.991 3 S HN -0.065 8.244 8.310 -0.002 0.000 0.533 4 G N 1.172 109.971 108.800 -0.003 0.000 2.720 4 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.237 4 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.237 4 G C -1.036 173.862 174.900 -0.003 0.000 1.239 4 G CA -0.076 45.023 45.100 -0.003 0.000 0.847 4 G HN 0.352 8.641 8.290 -0.002 0.000 0.593 5 S N -1.360 114.338 115.700 -0.004 0.000 2.535 5 S HA 0.084 4.552 4.470 -0.004 0.000 0.272 5 S C -1.383 173.215 174.600 -0.004 0.000 1.149 5 S CA -0.708 57.490 58.200 -0.004 0.000 0.888 5 S CB 1.741 64.938 63.200 -0.004 0.000 1.110 5 S HN -0.290 8.018 8.310 -0.004 0.000 0.463 6 S N 1.607 117.304 115.700 -0.005 0.000 2.621 6 S HA 0.924 5.391 4.470 -0.006 0.000 0.302 6 S C -0.811 173.785 174.600 -0.006 0.000 1.093 6 S CA -0.394 57.803 58.200 -0.005 0.000 1.017 6 S CB 1.323 64.520 63.200 -0.005 0.000 1.077 6 S HN 0.642 8.950 8.310 -0.004 0.000 0.517 7 G N 1.065 109.861 108.800 -0.007 0.000 3.021 7 G HA2 0.122 4.078 3.960 -0.008 0.000 0.290 7 G HA3 0.122 4.077 3.960 -0.008 0.000 0.290 7 G C -1.629 173.265 174.900 -0.009 0.000 1.291 7 G CA -0.395 44.700 45.100 -0.008 0.000 0.834 7 G HN 0.088 8.374 8.290 -0.007 0.000 0.564 8 G N -1.185 107.609 108.800 -0.011 0.000 2.377 8 G HA2 0.367 4.320 3.960 -0.011 0.000 0.299 8 G HA3 0.367 4.319 3.960 -0.013 0.000 0.299 8 G C -1.188 173.703 174.900 -0.014 0.000 1.150 8 G CA -0.564 44.529 45.100 -0.012 0.000 0.847 8 G HN -0.089 8.195 8.290 -0.011 0.000 0.501 9 M N 0.512 120.103 119.600 -0.015 0.000 2.690 9 M HA 0.557 5.026 4.480 -0.018 0.000 0.302 9 M C -1.238 175.049 176.300 -0.021 0.000 1.234 9 M CA -0.458 54.832 55.300 -0.017 0.000 0.853 9 M CB 2.761 35.353 32.600 -0.015 0.000 1.748 9 M HN -0.155 8.126 8.290 -0.014 0.000 0.469 10 K N -0.025 120.360 120.400 -0.025 0.000 2.507 10 K HA 0.625 4.928 4.320 -0.028 0.000 0.284 10 K C -1.721 174.859 176.600 -0.033 0.000 1.038 10 K CA -0.853 55.415 56.287 -0.031 0.000 0.903 10 K CB 3.191 35.667 32.500 -0.039 0.000 1.531 10 K HN 0.846 9.082 8.250 -0.024 0.000 0.430 11 T N -1.143 113.388 114.554 -0.040 0.000 2.838 11 T HA 0.156 4.485 4.350 -0.036 0.000 0.292 11 T C -0.786 173.878 174.700 -0.060 0.000 1.113 11 T CA -0.942 61.134 62.100 -0.040 0.000 1.008 11 T CB 1.272 70.124 68.868 -0.028 0.000 1.259 11 T HN -0.244 7.970 8.240 -0.043 0.000 0.520 12 S N 1.205 116.871 115.700 -0.057 0.000 2.629 12 S HA -0.086 4.312 4.470 -0.120 0.000 0.302 12 S C 1.092 175.632 174.600 -0.100 0.000 1.244 12 S CA -0.083 58.066 58.200 -0.085 0.000 1.098 12 S CB 0.670 63.843 63.200 -0.045 0.000 0.858 12 S HN -0.068 8.219 8.310 -0.040 0.000 0.502 13 G N 3.878 112.575 108.800 -0.171 0.000 2.732 13 G HA2 -0.052 3.842 3.960 -0.110 0.000 0.244 13 G HA3 -0.052 3.769 3.960 -0.233 0.000 0.244 13 G C -0.974 173.856 174.900 -0.118 0.000 1.226 13 G CA -0.582 44.418 45.100 -0.166 0.000 0.860 13 G HN -0.060 8.095 8.290 -0.224 0.000 0.583 14 K N -0.512 119.854 120.400 -0.057 0.000 2.600 14 K HA -0.242 4.096 4.320 0.030 0.000 0.280 14 K C 0.100 176.769 176.600 0.115 0.000 0.971 14 K CA 1.084 57.386 56.287 0.025 0.000 1.053 14 K CB 0.275 32.800 32.500 0.042 0.000 0.856 14 K HN 0.012 8.225 8.250 -0.061 0.000 0.495 15 Q N 2.514 122.419 119.800 0.175 0.000 2.490 15 Q HA 0.041 4.707 4.340 0.544 0.000 0.226 15 Q C -1.372 174.793 176.000 0.275 0.000 1.132 15 Q CA -0.246 55.742 55.803 0.309 0.000 0.928 15 Q CB -0.278 28.573 28.738 0.189 0.000 1.299 15 Q HN 0.199 8.539 8.270 0.116 0.000 0.528 16 D N 4.156 124.809 120.400 0.422 0.000 2.492 16 D HA 0.174 4.873 4.640 0.099 0.000 0.248 16 D C -0.128 176.099 176.300 -0.121 0.000 1.101 16 D CA -0.431 53.681 54.000 0.186 0.000 0.840 16 D CB 2.315 43.260 40.800 0.243 0.000 1.209 16 D HN -0.396 8.490 8.370 0.860 0.000 0.524 17 E N 4.580 124.681 120.200 -0.165 0.000 2.219 17 E HA -0.432 3.659 4.350 -0.432 0.000 0.198 17 E C 1.473 177.886 176.600 -0.311 0.000 0.998 17 E CA 3.314 59.540 56.400 -0.291 0.000 0.818 17 E CB -0.381 29.223 29.700 -0.160 0.000 0.741 17 E HN 0.667 8.983 8.360 -0.074 0.000 0.477 18 A N 0.198 122.929 122.820 -0.148 0.000 1.849 18 A HA -0.292 3.988 4.320 -0.067 0.000 0.217 18 A C 1.653 179.202 177.584 -0.058 0.000 1.202 18 A CA 3.365 55.365 52.037 -0.063 0.000 0.629 18 A CB -0.868 18.151 19.000 0.031 0.000 0.834 18 A HN 0.272 8.341 8.150 -0.079 0.034 0.447 19 W N -3.326 117.975 121.300 0.003 0.000 2.350 19 W HA -0.325 4.337 4.660 0.003 0.000 0.289 19 W C 1.804 178.325 176.519 0.004 0.000 1.215 19 W CA 1.544 58.891 57.345 0.003 0.000 1.236 19 W CB -0.747 28.714 29.460 0.003 0.000 1.130 19 W HN -0.740 7.552 8.180 0.187 0.000 0.541 20 I N 1.569 121.344 120.570 -1.325 0.000 2.226 20 I HA -0.643 2.421 4.170 -1.843 0.000 0.245 20 I C 1.954 177.781 176.117 -0.483 0.000 1.100 20 I CA 2.851 63.326 61.300 -1.375 0.000 1.374 20 I CB -0.337 36.895 38.000 -1.280 0.000 1.057 20 I HN -0.931 6.271 8.210 -1.513 0.100 0.413 21 M N -0.364 119.045 119.600 -0.319 0.000 2.116 21 M HA -0.457 3.930 4.480 -0.155 0.000 0.255 21 M C 1.605 177.858 176.300 -0.079 0.000 1.075 21 M CA 2.229 57.437 55.300 -0.154 0.000 1.087 21 M CB -0.965 31.576 32.600 -0.099 0.000 1.340 21 M HN 0.336 8.324 8.290 -0.362 0.085 0.402 22 S N -1.457 114.226 115.700 -0.029 0.000 2.353 22 S HA -0.356 4.131 4.470 0.028 0.000 0.222 22 S C 1.921 176.542 174.600 0.036 0.000 1.035 22 S CA 3.393 61.614 58.200 0.036 0.000 1.025 22 S CB -0.559 62.704 63.200 0.105 0.000 0.902 22 S HN -0.543 7.740 8.310 -0.029 0.009 0.440 23 R N -0.397 120.127 120.500 0.041 0.000 2.162 23 R HA -0.401 3.997 4.340 0.097 0.000 0.245 23 R C 2.512 178.823 176.300 0.018 0.000 1.129 23 R CA 3.398 59.529 56.100 0.051 0.000 0.940 23 R CB -0.500 29.815 30.300 0.025 0.000 0.875 23 R HN -0.358 7.859 8.270 0.035 0.074 0.437 24 L N -3.252 117.960 121.223 -0.018 0.000 2.083 24 L HA -0.281 4.058 4.340 -0.002 0.000 0.209 24 L C 2.182 179.060 176.870 0.013 0.000 1.083 24 L CA 2.609 57.443 54.840 -0.009 0.000 0.752 24 L CB -0.573 41.467 42.059 -0.031 0.000 0.899 24 L HN -0.523 7.675 8.230 -0.053 0.000 0.433 25 I N -1.514 119.065 120.570 0.016 0.000 2.142 25 I HA -0.510 3.683 4.170 0.039 0.000 0.240 25 I C 1.834 177.976 176.117 0.042 0.000 1.078 25 I CA 2.571 63.890 61.300 0.033 0.000 1.343 25 I CB -1.294 36.724 38.000 0.030 0.000 1.046 25 I HN -0.060 8.032 8.210 0.005 0.121 0.405 26 K N -0.328 120.096 120.400 0.039 0.000 2.127 26 K HA -0.448 3.892 4.320 0.034 0.000 0.212 26 K C 2.525 179.143 176.600 0.030 0.000 1.050 26 K CA 3.175 59.483 56.287 0.036 0.000 0.929 26 K CB -0.552 31.974 32.500 0.042 0.000 0.715 26 K HN 0.260 8.429 8.250 0.040 0.105 0.457 27 Q N -2.369 117.451 119.800 0.034 0.000 1.965 27 Q HA -0.268 4.260 4.340 0.022 -0.175 0.200 27 Q C 2.692 178.722 176.000 0.051 0.000 0.981 27 Q CA 2.769 58.593 55.803 0.034 0.000 0.834 27 Q CB -0.403 28.356 28.738 0.036 0.000 0.900 27 Q HN -0.730 7.548 8.270 0.035 0.013 0.426 28 L N -2.138 119.140 121.223 0.092 0.000 2.089 28 L HA -0.262 4.237 4.340 0.265 0.000 0.213 28 L C 2.523 179.470 176.870 0.128 0.000 1.079 28 L CA 3.212 58.166 54.840 0.189 0.000 0.758 28 L CB -0.756 41.422 42.059 0.199 0.000 0.891 28 L HN -0.499 7.778 8.230 0.077 0.000 0.433 29 T N -4.395 110.197 114.554 0.064 0.000 2.867 29 T HA -0.172 4.447 4.350 0.030 -0.251 0.268 29 T C 1.663 176.337 174.700 -0.043 0.000 1.057 29 T CA 3.202 65.313 62.100 0.018 0.000 1.136 29 T CB -0.090 68.792 68.868 0.024 0.000 0.874 29 T HN 0.313 8.576 8.240 0.064 0.016 0.466 30 D N 1.631 122.009 120.400 -0.036 0.000 2.144 30 D HA -0.215 4.394 4.640 -0.052 0.000 0.200 30 D C 1.563 177.794 176.300 -0.116 0.000 0.978 30 D CA 1.964 55.930 54.000 -0.057 0.000 0.833 30 D CB -0.477 40.306 40.800 -0.029 0.000 0.961 30 D HN -0.236 7.987 8.370 -0.006 0.143 0.470 31 M N -0.690 118.812 119.600 -0.163 0.000 2.091 31 M HA -0.243 4.122 4.480 -0.192 0.000 0.259 31 M C 1.368 177.374 176.300 -0.490 0.000 1.076 31 M CA 2.947 58.070 55.300 -0.295 0.000 1.111 31 M CB 1.117 33.535 32.600 -0.303 0.000 1.291 31 M HN -0.447 7.781 8.290 -0.104 0.000 0.417 32 G N -5.600 102.730 108.800 -0.784 0.000 4.275 32 G HA2 -0.052 3.696 3.960 -0.354 0.000 0.226 32 G HA3 -0.052 3.526 3.960 -0.637 0.000 0.226 32 G C -1.367 173.099 174.900 -0.724 0.000 1.391 32 G CA -0.126 44.570 45.100 -0.673 0.000 1.225 32 G HN -0.741 7.050 8.290 -0.833 0.000 0.627 33 F N -0.593 119.357 119.950 -0.000 0.000 2.576 33 F HA 0.493 5.019 4.527 -0.000 0.000 0.313 33 F C -2.230 173.570 175.800 0.000 0.000 1.078 33 F CA -3.757 54.242 58.000 -0.001 0.000 0.921 33 F CB 1.266 40.265 39.000 -0.002 0.000 1.232 33 F HN -0.459 7.648 8.300 -0.322 0.000 0.459 34 P HA 0.201 4.665 4.420 0.072 0.000 0.272 34 P C -0.222 177.132 177.300 0.090 0.000 1.223 34 P CA -0.822 62.338 63.100 0.100 0.000 0.784 34 P CB 1.109 32.855 31.700 0.076 0.000 0.923 35 R N 0.647 121.183 120.500 0.059 0.000 2.189 35 R HA -0.343 4.030 4.340 0.055 0.000 0.218 35 R C 1.782 178.102 176.300 0.034 0.000 1.074 35 R CA 2.981 59.109 56.100 0.047 0.000 0.991 35 R CB -0.579 29.743 30.300 0.036 0.000 0.883 35 R HN 0.525 8.825 8.270 0.050 0.000 0.457 36 E N 0.322 120.541 120.200 0.032 0.000 2.035 36 E HA -0.271 4.089 4.350 0.016 0.000 0.204 36 E C 0.482 177.089 176.600 0.012 0.000 1.025 36 E CA 4.696 61.109 56.400 0.020 0.000 0.835 36 E CB -1.980 27.732 29.700 0.020 0.000 0.764 36 E HN 0.471 8.814 8.360 0.038 0.040 0.457 37 P HA -0.112 4.299 4.420 -0.014 0.000 0.214 37 P C 0.838 178.131 177.300 -0.011 0.000 1.162 37 P CA 2.086 65.181 63.100 -0.008 0.000 0.874 37 P CB -0.383 31.305 31.700 -0.020 0.000 0.784 38 A N -2.739 120.085 122.820 0.007 0.000 2.042 38 A HA -0.394 3.920 4.320 -0.010 0.000 0.222 38 A C 2.080 179.665 177.584 0.002 0.000 1.167 38 A CA 3.047 55.090 52.037 0.011 0.000 0.649 38 A CB -0.865 18.168 19.000 0.055 0.000 0.809 38 A HN -0.372 7.795 8.150 0.029 0.000 0.457 39 E N -3.362 116.840 120.200 0.003 0.000 2.190 39 E HA -0.184 4.162 4.350 -0.007 0.000 0.191 39 E C 1.689 178.282 176.600 -0.012 0.000 0.978 39 E CA 2.104 58.502 56.400 -0.004 0.000 0.839 39 E CB 0.265 29.966 29.700 0.003 0.000 0.787 39 E HN -0.256 7.965 8.360 0.009 0.144 0.473 40 E N -0.314 119.878 120.200 -0.013 0.000 2.033 40 E HA -0.183 4.157 4.350 -0.015 0.000 0.189 40 E C 2.132 178.717 176.600 -0.024 0.000 0.979 40 E CA 2.232 58.622 56.400 -0.017 0.000 0.802 40 E CB -0.047 29.643 29.700 -0.016 0.000 0.763 40 E HN -0.261 7.972 8.360 -0.010 0.120 0.449 41 A N -0.530 122.272 122.820 -0.030 0.000 1.851 41 A HA -0.255 4.044 4.320 -0.036 0.000 0.216 41 A C 2.022 179.585 177.584 -0.034 0.000 1.195 41 A CA 2.915 54.930 52.037 -0.037 0.000 0.622 41 A CB -0.745 18.224 19.000 -0.052 0.000 0.831 41 A HN 0.401 8.429 8.150 -0.030 0.104 0.444 42 L N -1.810 119.394 121.223 -0.032 0.000 1.997 42 L HA -0.534 3.786 4.340 -0.032 0.000 0.227 42 L C 2.699 179.549 176.870 -0.034 0.000 1.087 42 L CA 3.047 57.868 54.840 -0.032 0.000 0.797 42 L CB -0.468 41.574 42.059 -0.030 0.000 0.902 42 L HN -0.597 7.615 8.230 -0.030 0.000 0.441 43 K N -4.105 116.276 120.400 -0.033 0.000 2.173 43 K HA -0.411 3.886 4.320 -0.038 0.000 0.207 43 K C 2.309 178.891 176.600 -0.029 0.000 1.046 43 K CA 2.930 59.197 56.287 -0.033 0.000 0.929 43 K CB -0.368 32.115 32.500 -0.028 0.000 0.720 43 K HN -0.416 7.815 8.250 -0.030 0.000 0.453 44 S N -3.135 112.548 115.700 -0.028 0.000 2.478 44 S HA -0.041 4.414 4.470 -0.024 0.000 0.222 44 S C 0.748 175.331 174.600 -0.027 0.000 1.008 44 S CA 1.519 59.704 58.200 -0.026 0.000 0.928 44 S CB 0.259 63.444 63.200 -0.025 0.000 0.781 44 S HN -0.026 8.115 8.310 -0.028 0.152 0.518 45 N N 0.405 119.087 118.700 -0.030 0.000 2.322 45 N HA 0.053 4.777 4.740 -0.027 0.000 0.216 45 N C -1.190 174.303 175.510 -0.028 0.000 1.144 45 N CA -0.155 52.877 53.050 -0.029 0.000 0.830 45 N CB -0.024 38.444 38.487 -0.031 0.000 1.034 45 N HN -0.200 7.888 8.380 -0.031 0.273 0.484 46 N N -1.618 117.064 118.700 -0.029 0.000 2.721 46 N HA -0.338 4.383 4.740 -0.032 0.000 0.249 46 N C -0.691 174.798 175.510 -0.036 0.000 1.072 46 N CA 1.320 54.352 53.050 -0.031 0.000 0.710 46 N CB -0.978 37.493 38.487 -0.026 0.000 0.993 46 N HN -0.472 7.786 8.380 -0.029 0.105 0.547 47 M N -8.379 111.197 119.600 -0.041 0.000 2.353 47 M HA -0.505 3.945 4.480 -0.049 0.000 0.202 47 M C -2.004 174.273 176.300 -0.039 0.000 0.434 47 M CA 1.239 56.511 55.300 -0.048 0.000 0.477 47 M CB -3.326 29.237 32.600 -0.062 0.000 1.592 47 M HN -0.030 8.225 8.290 -0.039 0.012 0.895 48 N N -1.541 117.141 118.700 -0.031 0.000 2.361 48 N HA 0.205 4.931 4.740 -0.023 0.000 0.302 48 N C 0.077 175.575 175.510 -0.020 0.000 1.074 48 N CA -0.738 52.298 53.050 -0.024 0.000 0.850 48 N CB 1.724 40.198 38.487 -0.022 0.000 1.228 48 N HN -0.544 7.743 8.380 -0.031 0.075 0.491 49 L N 3.292 124.508 121.223 -0.012 0.000 2.116 49 L HA -0.083 4.256 4.340 -0.001 0.000 0.200 49 L C 0.957 177.825 176.870 -0.003 0.000 1.084 49 L CA 3.100 57.939 54.840 -0.002 0.000 0.766 49 L CB 0.228 42.290 42.059 0.006 0.000 0.930 49 L HN 0.411 8.634 8.230 -0.012 0.000 0.453 50 D N -2.363 118.036 120.400 -0.002 0.000 2.133 50 D HA -0.385 4.258 4.640 0.005 0.000 0.195 50 D C 2.335 178.626 176.300 -0.014 0.000 0.997 50 D CA 3.610 57.609 54.000 -0.002 0.000 0.840 50 D CB -0.398 40.402 40.800 -0.001 0.000 0.947 50 D HN 0.095 8.464 8.370 -0.002 0.000 0.452 51 Q N -1.084 118.705 119.800 -0.018 0.000 2.020 51 Q HA -0.254 4.071 4.340 -0.024 0.000 0.202 51 Q C 1.984 177.961 176.000 -0.038 0.000 0.982 51 Q CA 2.962 58.750 55.803 -0.025 0.000 0.838 51 Q CB -0.210 28.514 28.738 -0.024 0.000 0.899 51 Q HN 0.182 8.437 8.270 -0.015 0.006 0.423 52 A N -0.481 122.315 122.820 -0.040 0.000 1.851 52 A HA -0.341 3.943 4.320 -0.060 0.000 0.216 52 A C 2.156 179.685 177.584 -0.091 0.000 1.195 52 A CA 2.750 54.752 52.037 -0.058 0.000 0.622 52 A CB -0.884 18.088 19.000 -0.045 0.000 0.831 52 A HN -0.710 7.421 8.150 -0.031 0.000 0.444 53 M N -1.793 117.762 119.600 -0.075 0.000 2.204 53 M HA -0.634 3.731 4.480 -0.191 0.000 0.255 53 M C 2.471 178.683 176.300 -0.147 0.000 1.073 53 M CA 4.092 59.326 55.300 -0.111 0.000 1.084 53 M CB -0.144 32.451 32.600 -0.009 0.000 1.289 53 M HN 0.302 8.568 8.290 -0.040 0.000 0.419 54 S N -1.025 114.626 115.700 -0.081 0.000 2.383 54 S HA -0.356 4.075 4.470 -0.066 0.000 0.229 54 S C 1.691 176.236 174.600 -0.091 0.000 1.030 54 S CA 2.923 61.081 58.200 -0.071 0.000 1.002 54 S CB -0.332 62.844 63.200 -0.040 0.000 0.829 54 S HN -0.372 7.905 8.310 -0.054 0.000 0.467 55 A N 1.254 124.018 122.820 -0.095 0.000 2.067 55 A HA -0.108 4.168 4.320 -0.072 0.000 0.219 55 A C 1.253 178.760 177.584 -0.129 0.000 1.158 55 A CA 2.504 54.486 52.037 -0.091 0.000 0.661 55 A CB -0.667 18.289 19.000 -0.074 0.000 0.801 55 A HN -0.067 7.905 8.150 -0.087 0.126 0.452 56 L N -3.570 117.530 121.223 -0.205 0.000 2.249 56 L HA -0.143 4.070 4.340 -0.213 0.000 0.207 56 L C 1.673 178.356 176.870 -0.311 0.000 1.090 56 L CA 1.959 56.620 54.840 -0.298 0.000 0.802 56 L CB 0.209 41.969 42.059 -0.499 0.000 0.947 56 L HN -0.354 7.582 8.230 -0.213 0.166 0.453 57 L N -2.561 118.495 121.223 -0.279 0.000 2.162 57 L HA -0.245 3.990 4.340 -0.176 0.000 0.205 57 L C 1.335 178.153 176.870 -0.086 0.000 1.086 57 L CA 2.331 57.069 54.840 -0.169 0.000 0.778 57 L CB 0.410 42.407 42.059 -0.103 0.000 0.928 57 L HN 0.048 8.035 8.230 -0.262 0.086 0.446 58 E N -2.478 117.674 120.200 -0.080 0.000 2.187 58 E HA -0.367 3.961 4.350 -0.036 0.000 0.199 58 E C 1.391 177.965 176.600 -0.043 0.000 1.004 58 E CA 2.217 58.587 56.400 -0.050 0.000 0.813 58 E CB -0.587 29.084 29.700 -0.048 0.000 0.736 58 E HN -0.150 8.042 8.360 -0.097 0.109 0.468 59 K N -0.935 119.432 120.400 -0.056 0.000 1.977 59 K HA -0.286 4.013 4.320 -0.035 0.000 0.218 59 K C 0.894 177.479 176.600 -0.024 0.000 1.051 59 K CA 1.956 58.218 56.287 -0.041 0.000 0.953 59 K CB -0.019 32.450 32.500 -0.051 0.000 0.727 59 K HN 0.135 8.310 8.250 -0.080 0.027 0.445 60 K N -1.729 118.659 120.400 -0.019 0.000 2.207 60 K HA 0.061 4.380 4.320 -0.001 0.000 0.255 60 K C -0.598 176.005 176.600 0.006 0.000 0.941 60 K CA -1.254 55.032 56.287 -0.001 0.000 0.825 60 K CB 1.336 33.843 32.500 0.011 0.000 1.119 60 K HN -0.385 7.847 8.250 -0.031 0.000 0.430 61 V N 5.389 125.309 119.914 0.010 0.000 2.372 61 V HA -0.017 4.112 4.120 0.014 0.000 0.261 61 V C -0.413 175.697 176.094 0.025 0.000 1.055 61 V CA 0.497 62.806 62.300 0.015 0.000 0.930 61 V CB -0.438 31.391 31.823 0.010 0.000 1.031 61 V HN 0.257 8.451 8.190 0.008 0.000 0.479 62 D N 7.415 127.838 120.400 0.038 0.000 2.387 62 D HA 0.126 4.789 4.640 0.038 0.000 0.255 62 D C 0.634 176.957 176.300 0.038 0.000 1.081 62 D CA -0.817 53.211 54.000 0.046 0.000 0.994 62 D CB 2.649 43.493 40.800 0.074 0.000 1.127 62 D HN 0.031 8.426 8.370 0.041 0.000 0.513 63 V N 0.829 120.762 119.914 0.033 0.000 2.302 63 V HA -0.161 3.973 4.120 0.023 0.000 0.243 63 V C 0.595 176.706 176.094 0.029 0.000 1.036 63 V CA 1.203 63.519 62.300 0.026 0.000 1.020 63 V CB 0.379 32.214 31.823 0.019 0.000 0.657 63 V HN 0.121 8.331 8.190 0.033 0.000 0.453 64 D N -0.224 120.195 120.400 0.031 0.000 2.370 64 D HA -0.115 4.539 4.640 0.023 0.000 0.235 64 D C -0.909 175.418 176.300 0.045 0.000 1.228 64 D CA 1.156 55.174 54.000 0.031 0.000 0.884 64 D CB 1.061 41.875 40.800 0.023 0.000 1.201 64 D HN -0.427 8.135 8.370 0.031 -0.174 0.456 65 K N 0.344 120.769 120.400 0.041 0.000 2.352 65 K HA 0.208 4.561 4.320 0.056 0.000 0.240 65 K C 0.057 176.691 176.600 0.057 0.000 1.017 65 K CA -1.216 55.100 56.287 0.049 0.000 0.851 65 K CB 1.805 34.328 32.500 0.038 0.000 1.261 65 K HN 0.023 8.291 8.250 0.031 0.000 0.451 66 R N -1.009 119.529 120.500 0.063 0.000 2.893 66 R HA -0.119 4.280 4.340 0.099 0.000 0.279 66 R C 0.169 176.493 176.300 0.039 0.000 1.076 66 R CA 0.651 56.792 56.100 0.068 0.000 1.203 66 R CB 0.044 30.381 30.300 0.061 0.000 1.137 66 R HN 0.217 8.521 8.270 0.057 0.000 0.541 67 G N -2.058 106.761 108.800 0.031 0.000 2.301 67 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.290 67 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.290 67 G C -1.875 173.023 174.900 -0.005 0.000 1.669 67 G CA -0.734 44.368 45.100 0.002 0.000 0.945 67 G HN 0.069 8.387 8.290 0.047 0.000 0.710 68 L N 3.830 125.040 121.223 -0.021 0.000 2.264 68 L HA 0.176 4.510 4.340 -0.010 0.000 0.287 68 L C 0.669 177.521 176.870 -0.030 0.000 1.039 68 L CA -1.078 53.750 54.840 -0.019 0.000 0.829 68 L CB 0.099 42.148 42.059 -0.018 0.000 1.211 68 L HN 0.250 8.459 8.230 -0.036 0.000 0.427 69 G N 4.076 112.860 108.800 -0.027 0.000 2.602 69 G HA2 -0.484 3.459 3.960 -0.028 0.000 0.317 69 G HA3 -0.484 3.462 3.960 -0.024 0.000 0.317 69 G C 0.356 175.238 174.900 -0.031 0.000 1.327 69 G CA 0.930 46.013 45.100 -0.028 0.000 0.971 69 G HN 0.052 8.327 8.290 -0.025 0.000 0.540 70 V N 3.069 122.965 119.914 -0.029 0.000 2.363 70 V HA -0.361 3.745 4.120 -0.022 0.000 0.254 70 V C 0.396 176.461 176.094 -0.048 0.000 1.074 70 V CA 1.776 64.059 62.300 -0.029 0.000 1.069 70 V CB 0.292 32.101 31.823 -0.024 0.000 0.659 70 V HN 0.045 8.220 8.190 -0.025 0.000 0.455 71 T N -0.738 113.775 114.554 -0.069 0.000 3.669 71 T HA -0.451 3.818 4.350 -0.134 0.000 0.371 71 T C -1.640 172.947 174.700 -0.188 0.000 0.763 71 T CA 1.121 63.145 62.100 -0.126 0.000 1.877 71 T CB -0.741 68.061 68.868 -0.109 0.000 1.799 71 T HN -0.556 7.629 8.240 -0.056 0.022 0.720 72 D N 0.702 121.030 120.400 -0.119 0.000 2.380 72 D HA 0.059 4.672 4.640 -0.045 0.000 0.230 72 D C 0.115 176.378 176.300 -0.061 0.000 1.154 72 D CA -0.489 53.471 54.000 -0.066 0.000 0.859 72 D CB 0.028 40.826 40.800 -0.003 0.000 1.045 72 D HN -0.278 8.025 8.370 -0.082 0.018 0.495 73 H N 4.796 123.868 119.070 0.004 0.000 3.134 73 H HA -0.252 4.307 4.556 0.005 0.000 0.326 73 H C -0.807 174.523 175.328 0.004 0.000 1.017 73 H CA 0.617 56.668 56.048 0.004 0.000 1.359 73 H CB 0.740 30.505 29.762 0.004 0.000 1.300 73 H HN 0.340 8.506 8.280 -0.189 0.000 0.596 74 N N 0.235 119.001 118.700 0.109 0.000 2.225 74 N HA 0.051 4.829 4.740 0.063 0.000 0.298 74 N C -0.479 175.064 175.510 0.054 0.000 1.076 74 N CA -0.468 52.620 53.050 0.063 0.000 0.792 74 N CB 1.439 39.946 38.487 0.033 0.000 1.498 74 N HN 0.079 8.522 8.380 0.105 0.000 0.474 75 G N 0.162 108.985 108.800 0.039 0.000 3.813 75 G HA2 -0.134 3.841 3.960 0.024 0.000 0.234 75 G HA3 -0.134 3.845 3.960 0.031 0.000 0.234 75 G C -1.612 173.300 174.900 0.020 0.000 3.831 75 G CA -0.043 45.074 45.100 0.029 0.000 0.585 75 G HN 0.065 8.377 8.290 0.036 0.000 0.267 76 M N 0.460 120.070 119.600 0.018 0.000 2.602 76 M HA 0.554 5.041 4.480 0.011 0.000 0.312 76 M C -1.762 174.544 176.300 0.010 0.000 1.181 76 M CA 0.063 55.371 55.300 0.013 0.000 0.910 76 M CB 1.802 34.410 32.600 0.013 0.000 1.723 76 M HN -0.510 7.791 8.290 0.019 0.000 0.459 77 A N 4.653 127.478 122.820 0.008 0.000 2.508 77 A HA 0.140 4.464 4.320 0.007 0.000 0.297 77 A C -2.041 175.546 177.584 0.005 0.000 1.036 77 A CA -0.116 51.925 52.037 0.007 0.000 0.957 77 A CB 0.813 19.817 19.000 0.007 0.000 1.428 77 A HN 0.145 8.300 8.150 0.007 0.000 0.393 78 A N 3.165 125.988 122.820 0.005 0.000 2.507 78 A HA -0.081 4.241 4.320 0.003 0.000 0.281 78 A C -0.584 177.002 177.584 0.003 0.000 1.154 78 A CA 0.498 52.538 52.037 0.004 0.000 0.828 78 A CB -0.718 18.285 19.000 0.003 0.000 1.069 78 A HN 0.395 8.548 8.150 0.005 0.000 0.522 79 K N 3.871 124.273 120.400 0.003 0.000 2.587 79 K HA 0.088 4.410 4.320 0.002 0.000 0.276 79 K C -1.678 174.924 176.600 0.002 0.000 0.956 79 K CA -0.355 55.933 56.287 0.003 0.000 0.857 79 K CB 2.333 34.835 32.500 0.003 0.000 1.431 79 K HN 0.160 8.412 8.250 0.003 0.000 0.420 80 S N 3.058 118.759 115.700 0.002 0.000 2.575 80 S HA 0.199 4.669 4.470 0.001 0.000 0.278 80 S C -0.885 173.716 174.600 0.001 0.000 1.139 80 S CA 0.207 58.407 58.200 0.001 0.000 0.954 80 S CB 2.065 65.266 63.200 0.001 0.000 1.054 80 S HN 0.321 8.632 8.310 0.002 0.000 0.483 81 G N 3.683 112.484 108.800 0.001 0.000 4.160 81 G HA2 0.162 4.123 3.960 0.001 0.000 0.341 81 G HA3 0.162 4.123 3.960 0.001 0.000 0.341 81 G C -2.054 172.847 174.900 0.001 0.000 1.510 81 G CA -0.662 44.439 45.100 0.001 0.000 1.011 81 G HN 0.161 8.451 8.290 0.001 0.000 0.491 82 P HA 0.362 4.782 4.420 0.001 0.000 0.272 82 P C -0.678 176.622 177.300 0.001 0.000 1.223 82 P CA 0.007 63.107 63.100 0.001 0.000 0.784 82 P CB 1.844 33.544 31.700 0.001 0.000 0.923 83 S N 0.621 116.322 115.700 0.001 0.000 2.713 83 S HA 0.254 4.724 4.470 0.001 0.000 0.283 83 S C 0.020 174.621 174.600 0.000 0.000 1.161 83 S CA -0.500 57.700 58.200 0.001 0.000 0.999 83 S CB 1.876 65.076 63.200 0.000 0.000 1.039 83 S HN 0.327 8.637 8.310 0.000 0.000 0.548 84 S N -0.101 115.599 115.700 0.000 0.000 2.891 84 S HA 0.164 4.635 4.470 0.000 0.000 0.247 84 S C 0.208 174.809 174.600 0.000 0.000 1.063 84 S CA 0.540 58.740 58.200 0.000 0.000 0.857 84 S CB 1.726 64.927 63.200 0.001 0.000 0.800 84 S HN 0.565 8.875 8.310 0.001 0.000 0.540 85 G N 0.000 108.800 108.800 0.000 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 85 G CA 0.000 45.100 45.100 0.000 0.000 0.502 85 G HN 0.000 8.290 8.290 0.000 0.000 0.925