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 2png_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDGEAQRDLV KAVAHILGIR DLAGINLDSS LADLGLDSLM GVEVRQILER DATA SEQUENCE EHDLVLPIRE VRQLTLRKLQ EMSSKAGSDT ELAAPKSKN 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 D N 1.365 121.769 120.400 0.008 0.000 2.738 2 D HA 0.192 4.839 4.640 0.012 0.000 0.237 2 D C -1.061 175.246 176.300 0.012 0.000 1.123 2 D CA 0.322 54.328 54.000 0.010 0.000 0.856 2 D CB 1.548 42.353 40.800 0.009 0.000 1.552 2 D HN -0.224 8.151 8.370 0.007 0.000 0.480 3 G N 1.277 110.086 108.800 0.015 0.000 2.327 3 G HA2 0.068 4.035 3.960 0.012 0.000 0.302 3 G HA3 0.068 4.038 3.960 0.017 0.000 0.302 3 G C -0.025 174.883 174.900 0.014 0.000 1.113 3 G CA 0.006 45.115 45.100 0.015 0.000 0.921 3 G HN 0.354 8.656 8.290 0.019 0.000 0.425 4 E N 1.864 122.070 120.200 0.010 0.000 2.230 4 E HA -0.143 4.213 4.350 0.010 0.000 0.192 4 E C 0.200 176.804 176.600 0.007 0.000 0.987 4 E CA 0.791 57.196 56.400 0.008 0.000 0.841 4 E CB 0.395 30.099 29.700 0.006 0.000 0.783 4 E HN 0.465 8.830 8.360 0.009 0.000 0.481 5 A N -0.827 121.996 122.820 0.006 0.000 2.413 5 A HA 0.317 4.639 4.320 0.002 0.000 0.307 5 A C -2.296 175.290 177.584 0.004 0.000 1.087 5 A CA -0.737 51.302 52.037 0.003 0.000 0.750 5 A CB 2.083 21.084 19.000 0.000 0.000 1.296 5 A HN -0.602 7.525 8.150 0.007 0.028 0.423 6 Q N -0.059 119.741 119.800 0.000 0.000 2.340 6 Q HA 0.173 4.514 4.340 0.001 0.000 0.276 6 Q C -1.377 174.619 176.000 -0.008 0.000 1.048 6 Q CA -0.094 55.708 55.803 -0.001 0.000 0.832 6 Q CB 1.887 30.625 28.738 -0.000 0.000 1.373 6 Q HN 0.079 8.347 8.270 -0.002 0.000 0.409 7 R N 4.135 124.630 120.500 -0.008 0.000 2.782 7 R HA 0.267 4.598 4.340 -0.015 0.000 0.258 7 R C -1.317 174.974 176.300 -0.014 0.000 1.055 7 R CA -1.445 54.647 56.100 -0.013 0.000 1.065 7 R CB 1.819 32.111 30.300 -0.014 0.000 1.172 7 R HN 0.314 8.582 8.270 -0.005 0.000 0.510 8 D N -1.175 119.214 120.400 -0.017 0.000 2.382 8 D HA 0.003 4.632 4.640 -0.019 0.000 0.245 8 D C 0.834 177.128 176.300 -0.009 0.000 1.120 8 D CA 0.641 54.631 54.000 -0.016 0.000 0.890 8 D CB 1.162 41.952 40.800 -0.016 0.000 1.201 8 D HN 0.054 8.412 8.370 -0.019 0.000 0.433 9 L N 2.352 123.571 121.223 -0.007 0.000 2.549 9 L HA -0.214 4.130 4.340 0.007 0.000 0.229 9 L C 1.123 177.999 176.870 0.011 0.000 1.158 9 L CA 1.705 56.547 54.840 0.003 0.000 0.842 9 L CB -0.461 41.598 42.059 -0.000 0.000 0.952 9 L HN 0.624 8.846 8.230 -0.013 0.000 0.452 10 V N -0.867 119.050 119.914 0.006 0.000 2.548 10 V HA -0.382 3.750 4.120 0.019 0.000 0.249 10 V C 1.390 177.497 176.094 0.022 0.000 1.055 10 V CA 3.637 65.944 62.300 0.013 0.000 1.065 10 V CB -0.616 31.209 31.823 0.003 0.000 0.681 10 V HN -0.222 7.898 8.190 -0.002 0.070 0.462 11 K N -4.262 116.139 120.400 0.002 0.000 2.505 11 K HA -0.110 4.190 4.320 -0.034 0.000 0.192 11 K C -0.451 176.166 176.600 0.028 0.000 1.025 11 K CA 0.465 56.738 56.287 -0.024 0.000 1.086 11 K CB -1.391 31.069 32.500 -0.067 0.000 0.840 11 K HN -0.433 7.688 8.250 -0.004 0.126 0.514 12 A N -2.038 120.821 122.820 0.064 0.000 2.018 12 A HA 0.145 4.543 4.320 0.130 0.000 0.201 12 A C 0.495 178.133 177.584 0.091 0.000 1.892 12 A CA 1.265 53.355 52.037 0.088 0.000 0.962 12 A CB 0.865 19.894 19.000 0.047 0.000 1.195 12 A HN -0.629 7.321 8.150 0.045 0.227 0.615 13 V N -0.254 119.693 119.914 0.054 0.000 2.307 13 V HA -0.404 3.734 4.120 0.029 0.000 0.245 13 V C 2.040 178.160 176.094 0.043 0.000 1.045 13 V CA 4.099 66.421 62.300 0.037 0.000 1.024 13 V CB -0.617 31.219 31.823 0.023 0.000 0.651 13 V HN 0.600 8.711 8.190 0.042 0.105 0.449 14 A N -1.712 121.140 122.820 0.054 0.000 2.015 14 A HA -0.316 4.026 4.320 0.036 0.000 0.219 14 A C 1.336 178.978 177.584 0.096 0.000 1.163 14 A CA 2.835 54.905 52.037 0.056 0.000 0.646 14 A CB -1.028 17.999 19.000 0.045 0.000 0.806 14 A HN -0.367 7.813 8.150 0.050 0.000 0.448 15 H N -1.443 117.626 119.070 -0.002 0.000 2.524 15 H HA -0.109 4.548 4.556 -0.001 -0.102 0.282 15 H C 1.527 176.855 175.328 -0.001 0.000 1.016 15 H CA 1.629 57.676 56.048 -0.001 0.000 1.270 15 H CB 0.349 30.110 29.762 -0.001 0.000 1.394 15 H HN -0.542 7.729 8.280 0.177 0.115 0.568 16 I N -1.112 119.437 120.570 -0.035 0.000 2.439 16 I HA -0.275 3.802 4.170 -0.156 0.000 0.251 16 I C 0.985 177.061 176.117 -0.068 0.000 1.139 16 I CA 2.003 63.252 61.300 -0.085 0.000 1.438 16 I CB -0.736 37.244 38.000 -0.034 0.000 1.085 16 I HN -0.356 7.710 8.210 0.035 0.165 0.427 17 L N -1.956 119.251 121.223 -0.027 0.000 2.509 17 L HA 0.046 4.373 4.340 -0.022 0.000 0.222 17 L C 0.701 177.565 176.870 -0.011 0.000 1.123 17 L CA 0.210 55.041 54.840 -0.015 0.000 0.856 17 L CB 0.597 42.658 42.059 0.002 0.000 0.985 17 L HN -0.785 7.319 8.230 -0.004 0.124 0.456 18 G N -1.467 107.328 108.800 -0.009 0.000 2.149 18 G HA2 -0.346 3.636 3.960 0.036 0.000 0.235 18 G HA3 -0.346 3.616 3.960 0.003 0.000 0.235 18 G C -0.548 174.390 174.900 0.063 0.000 1.018 18 G CA 0.268 45.383 45.100 0.024 0.000 0.728 18 G HN -0.368 7.783 8.290 -0.022 0.125 0.508 19 I N -6.478 114.135 120.570 0.071 0.000 3.170 19 I HA 0.564 4.764 4.170 0.049 0.000 0.312 19 I C -2.168 173.987 176.117 0.063 0.000 1.085 19 I CA -2.315 59.019 61.300 0.056 0.000 0.999 19 I CB 2.030 40.049 38.000 0.032 0.000 1.233 19 I HN 0.003 8.144 8.210 0.074 0.114 0.467 20 R N -0.349 120.172 120.500 0.035 0.000 2.305 20 R HA 0.017 4.368 4.340 0.018 0.000 0.040 20 R C -1.031 175.273 176.300 0.007 0.000 0.818 20 R CA 1.457 57.567 56.100 0.017 0.000 3.145 20 R CB 0.660 30.961 30.300 0.002 0.000 1.118 20 R HN 0.147 8.434 8.270 0.028 0.000 0.538 21 D N 0.592 120.996 120.400 0.008 0.000 2.216 21 D HA -0.031 4.609 4.640 0.000 0.000 0.208 21 D C 0.590 176.893 176.300 0.005 0.000 0.960 21 D CA 0.475 54.478 54.000 0.004 0.000 0.861 21 D CB 0.432 41.234 40.800 0.003 0.000 0.985 21 D HN 0.053 8.431 8.370 0.013 0.000 0.493 22 L N -2.768 118.460 121.223 0.008 0.000 3.898 22 L HA -0.297 4.048 4.340 0.009 0.000 0.407 22 L C 0.960 177.833 176.870 0.005 0.000 1.207 22 L CA 0.247 55.091 54.840 0.007 0.000 0.931 22 L CB -2.905 39.158 42.059 0.006 0.000 2.014 22 L HN 0.037 8.274 8.230 0.012 0.000 0.858 23 A N 1.136 123.959 122.820 0.005 0.000 1.927 23 A HA -0.219 4.103 4.320 0.003 0.000 0.220 23 A C 0.662 178.248 177.584 0.003 0.000 1.185 23 A CA 2.502 54.541 52.037 0.004 0.000 0.639 23 A CB 0.033 19.035 19.000 0.004 0.000 0.820 23 A HN 0.235 8.422 8.150 0.007 -0.033 0.451 24 G N -5.059 103.744 108.800 0.004 0.000 4.552 24 G HA2 0.169 4.131 3.960 0.003 0.000 0.281 24 G HA3 0.169 4.131 3.960 0.003 0.000 0.281 24 G C -1.635 173.268 174.900 0.004 0.000 1.037 24 G CA -0.201 44.901 45.100 0.003 0.000 0.806 24 G HN -0.178 8.100 8.290 0.005 0.015 0.495 25 I N 1.323 121.896 120.570 0.004 0.000 2.406 25 I HA 0.003 4.175 4.170 0.004 0.000 0.290 25 I C -0.963 175.156 176.117 0.004 0.000 0.999 25 I CA -1.578 59.725 61.300 0.005 0.000 1.124 25 I CB 1.939 39.943 38.000 0.006 0.000 1.289 25 I HN -0.643 7.448 8.210 0.005 0.122 0.441 26 N N 6.566 125.267 118.700 0.003 0.000 2.492 26 N HA -0.123 4.618 4.740 0.002 0.000 0.262 26 N C -0.438 175.073 175.510 0.003 0.000 1.202 26 N CA 0.677 53.728 53.050 0.002 0.000 0.926 26 N CB 0.906 39.394 38.487 0.002 0.000 1.078 26 N HN 0.246 8.628 8.380 0.003 0.000 0.454 27 L N 3.034 124.258 121.223 0.002 0.000 2.640 27 L HA 0.212 4.554 4.340 0.002 0.000 0.230 27 L C -1.010 175.861 176.870 0.001 0.000 1.123 27 L CA -0.041 54.800 54.840 0.002 0.000 0.900 27 L CB 0.508 42.568 42.059 0.001 0.000 1.146 27 L HN 0.131 8.362 8.230 0.002 0.000 0.484 28 D N -1.790 118.611 120.400 0.001 0.000 2.367 28 D HA -0.001 4.639 4.640 0.001 0.000 0.207 28 D C -0.059 176.242 176.300 0.001 0.000 1.034 28 D CA 1.042 55.042 54.000 0.001 0.000 0.861 28 D CB 0.734 41.535 40.800 0.001 0.000 0.943 28 D HN -0.064 8.565 8.370 0.001 -0.258 0.515 29 S N 0.872 116.573 115.700 0.001 0.000 2.533 29 S HA -0.004 4.467 4.470 0.001 0.000 0.282 29 S C -0.098 174.503 174.600 0.002 0.000 1.304 29 S CA 0.510 58.711 58.200 0.002 0.000 1.063 29 S CB 0.423 63.624 63.200 0.002 0.000 0.881 29 S HN -0.672 7.684 8.310 0.002 -0.044 0.493 30 S N 3.138 118.839 115.700 0.002 0.000 2.579 30 S HA -0.101 4.370 4.470 0.002 0.000 0.275 30 S C 0.928 175.529 174.600 0.002 0.000 1.345 30 S CA 0.444 58.645 58.200 0.002 0.000 1.031 30 S CB 0.517 63.718 63.200 0.001 0.000 0.892 30 S HN 0.341 8.652 8.310 0.001 0.000 0.529 31 L N 4.449 125.674 121.223 0.002 0.000 2.131 31 L HA -0.255 4.087 4.340 0.003 0.000 0.210 31 L C 0.940 177.811 176.870 0.002 0.000 1.092 31 L CA 2.735 57.577 54.840 0.003 0.000 0.759 31 L CB -0.236 41.825 42.059 0.003 0.000 0.903 31 L HN 0.213 8.370 8.230 0.002 0.074 0.435 32 A N -3.216 119.605 122.820 0.002 0.000 2.014 32 A HA -0.237 4.288 4.320 0.001 -0.204 0.218 32 A C 1.055 178.640 177.584 0.001 0.000 1.163 32 A CA 2.665 54.703 52.037 0.001 0.000 0.652 32 A CB -0.653 18.348 19.000 0.001 0.000 0.808 32 A HN -0.427 7.703 8.150 0.002 0.021 0.449 33 D N -1.091 119.309 120.400 0.001 0.000 2.144 33 D HA -0.203 4.437 4.640 0.000 0.000 0.200 33 D C 1.837 178.138 176.300 0.000 0.000 0.978 33 D CA 2.467 56.468 54.000 0.001 0.000 0.833 33 D CB 0.173 40.974 40.800 0.001 0.000 0.961 33 D HN -0.576 7.652 8.370 0.001 0.143 0.470 34 L N -2.592 118.632 121.223 0.001 0.000 2.017 34 L HA -0.248 4.092 4.340 0.001 0.000 0.208 34 L C 1.359 178.229 176.870 -0.001 0.000 1.073 34 L CA 1.953 56.794 54.840 0.001 0.000 0.745 34 L CB 0.568 42.629 42.059 0.002 0.000 0.894 34 L HN -0.423 7.713 8.230 0.001 0.095 0.432 35 G N -6.207 102.593 108.800 -0.001 0.000 4.470 35 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.220 35 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.220 35 G C -1.435 173.463 174.900 -0.002 0.000 0.780 35 G CA -0.557 44.541 45.100 -0.003 0.000 0.977 35 G HN -0.466 7.824 8.290 -0.000 0.000 0.749 36 L N 1.181 122.403 121.223 -0.001 0.000 2.562 36 L HA -0.095 4.244 4.340 -0.001 0.000 0.271 36 L C -1.597 175.272 176.870 -0.001 0.000 1.167 36 L CA 0.996 55.836 54.840 -0.000 0.000 0.917 36 L CB -0.238 41.822 42.059 0.001 0.000 1.187 36 L HN -0.390 7.840 8.230 -0.000 0.000 0.482 37 D N 5.235 125.634 120.400 -0.001 0.000 2.119 37 D HA 0.148 4.788 4.640 -0.000 0.000 0.311 37 D C 0.491 176.791 176.300 -0.001 0.000 1.155 37 D CA 1.033 55.033 54.000 -0.001 0.000 1.036 37 D CB 1.698 42.497 40.800 -0.002 0.000 1.855 37 D HN 0.319 8.688 8.370 -0.002 0.000 0.523 38 S N 1.031 116.729 115.700 -0.002 0.000 3.169 38 S HA 0.162 4.631 4.470 -0.001 0.000 0.174 38 S C 0.717 175.316 174.600 -0.002 0.000 0.696 38 S CA 1.174 59.373 58.200 -0.002 0.000 0.819 38 S CB 0.643 63.841 63.200 -0.003 0.000 0.867 38 S HN 0.197 8.505 8.310 -0.003 0.000 0.680 39 L N 3.304 124.525 121.223 -0.003 0.000 2.141 39 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 39 L C 0.787 177.656 176.870 -0.001 0.000 1.094 39 L CA 2.536 57.374 54.840 -0.003 0.000 0.763 39 L CB 0.124 42.179 42.059 -0.007 0.000 0.908 39 L HN 0.222 8.449 8.230 -0.005 0.000 0.437 40 M N -4.882 114.717 119.600 -0.002 0.000 2.722 40 M HA -0.221 4.260 4.480 0.002 0.000 0.238 40 M C 0.632 176.934 176.300 0.003 0.000 1.098 40 M CA 1.716 57.017 55.300 0.001 0.000 1.062 40 M CB -0.942 31.658 32.600 -0.000 0.000 1.573 40 M HN 0.093 8.353 8.290 -0.003 0.028 0.531 41 G N -3.605 105.197 108.800 0.003 0.000 2.759 41 G HA2 0.244 4.207 3.960 0.006 0.000 0.197 41 G HA3 0.244 4.206 3.960 0.004 0.000 0.197 41 G C 0.261 175.164 174.900 0.006 0.000 1.067 41 G CA 0.439 45.541 45.100 0.005 0.000 0.742 41 G HN -0.574 7.611 8.290 0.002 0.106 0.651 42 V N 3.201 123.118 119.914 0.005 0.000 2.307 42 V HA -0.451 3.672 4.120 0.006 0.000 0.245 42 V C 1.314 177.413 176.094 0.007 0.000 1.045 42 V CA 4.123 66.426 62.300 0.005 0.000 1.024 42 V CB -0.591 31.234 31.823 0.003 0.000 0.651 42 V HN -0.304 7.811 8.190 0.003 0.077 0.449 43 E N 0.096 120.300 120.200 0.007 0.000 2.058 43 E HA -0.334 4.022 4.350 0.010 0.000 0.194 43 E C 2.519 179.127 176.600 0.012 0.000 0.997 43 E CA 3.156 59.562 56.400 0.010 0.000 0.801 43 E CB -0.567 29.139 29.700 0.010 0.000 0.746 43 E HN 0.024 8.278 8.360 0.005 0.109 0.450 44 V N -0.593 119.328 119.914 0.012 0.000 2.255 44 V HA -0.564 3.564 4.120 0.014 0.000 0.247 44 V C 2.041 178.143 176.094 0.015 0.000 1.051 44 V CA 4.360 66.667 62.300 0.013 0.000 1.018 44 V CB -0.338 31.491 31.823 0.011 0.000 0.641 44 V HN -0.426 7.761 8.190 0.010 0.009 0.445 45 R N -1.353 119.156 120.500 0.014 0.000 2.083 45 R HA -0.430 3.921 4.340 0.018 0.000 0.237 45 R C 2.830 179.140 176.300 0.016 0.000 1.137 45 R CA 4.119 60.228 56.100 0.015 0.000 0.951 45 R CB -0.246 30.061 30.300 0.012 0.000 0.851 45 R HN -0.196 8.080 8.270 0.011 0.000 0.434 46 Q N -2.947 116.862 119.800 0.014 0.000 2.291 46 Q HA -0.213 4.135 4.340 0.013 0.000 0.205 46 Q C 2.516 178.527 176.000 0.018 0.000 0.970 46 Q CA 2.138 57.950 55.803 0.014 0.000 0.876 46 Q CB -0.431 28.314 28.738 0.011 0.000 0.935 46 Q HN 0.201 8.371 8.270 0.012 0.107 0.455 47 I N -0.191 120.391 120.570 0.019 0.000 2.185 47 I HA -0.415 3.768 4.170 0.022 0.000 0.235 47 I C 1.450 177.585 176.117 0.031 0.000 1.069 47 I CA 3.549 64.862 61.300 0.023 0.000 1.354 47 I CB 0.235 38.247 38.000 0.020 0.000 1.093 47 I HN -0.298 7.783 8.210 0.018 0.140 0.411 48 L N -1.016 120.227 121.223 0.033 0.000 2.079 48 L HA -0.348 4.029 4.340 0.061 0.000 0.210 48 L C 2.822 179.728 176.870 0.060 0.000 1.081 48 L CA 2.937 57.808 54.840 0.051 0.000 0.752 48 L CB -1.897 40.189 42.059 0.045 0.000 0.896 48 L HN 0.337 8.582 8.230 0.026 0.000 0.433 49 E N -1.072 119.151 120.200 0.038 0.000 2.153 49 E HA -0.359 4.009 4.350 0.030 0.000 0.194 49 E C 2.888 179.503 176.600 0.025 0.000 0.988 49 E CA 3.359 59.776 56.400 0.028 0.000 0.811 49 E CB -0.386 29.324 29.700 0.018 0.000 0.746 49 E HN 0.263 8.642 8.360 0.031 0.000 0.466 50 R N -2.993 117.524 120.500 0.028 0.000 2.156 50 R HA -0.043 4.307 4.340 0.016 0.000 0.207 50 R C 1.650 177.971 176.300 0.034 0.000 1.040 50 R CA 1.661 57.775 56.100 0.023 0.000 1.013 50 R CB -0.053 30.258 30.300 0.019 0.000 0.931 50 R HN -0.449 7.715 8.270 0.030 0.124 0.465 51 E N -1.946 118.285 120.200 0.052 0.000 2.028 51 E HA -0.157 4.226 4.350 0.055 0.000 0.190 51 E C 1.323 177.999 176.600 0.127 0.000 0.984 51 E CA 2.040 58.483 56.400 0.073 0.000 0.800 51 E CB 0.662 30.402 29.700 0.067 0.000 0.758 51 E HN 0.092 8.376 8.360 0.049 0.106 0.448 52 H N -3.401 115.670 119.070 0.002 0.000 3.230 52 H HA 0.119 4.676 4.556 0.002 0.000 0.259 52 H C -0.437 174.892 175.328 0.002 0.000 1.195 52 H CA -0.432 55.617 56.048 0.002 0.000 1.112 52 H CB 2.170 31.933 29.762 0.002 0.000 1.638 52 H HN 0.022 8.284 8.280 0.151 0.108 0.624 53 D N -3.287 117.125 120.400 0.020 0.000 3.012 53 D HA -0.371 4.430 4.640 0.003 -0.159 0.222 53 D C -1.322 174.985 176.300 0.012 0.000 1.167 53 D CA 1.185 55.177 54.000 -0.014 0.000 0.854 53 D CB -0.626 40.135 40.800 -0.066 0.000 1.107 53 D HN -0.230 8.103 8.370 0.052 0.068 0.421 54 L N -0.235 121.033 121.223 0.075 0.000 2.358 54 L HA 0.266 4.650 4.340 0.073 0.000 0.274 54 L C -1.330 175.573 176.870 0.056 0.000 1.136 54 L CA -0.443 54.454 54.840 0.094 0.000 0.970 54 L CB 0.205 42.373 42.059 0.182 0.000 1.314 54 L HN -0.536 7.641 8.230 0.108 0.118 0.427 55 V N 7.874 127.808 119.914 0.034 0.000 2.299 55 V HA 0.146 4.282 4.120 0.026 0.000 0.255 55 V C -1.247 174.860 176.094 0.022 0.000 1.100 55 V CA -1.036 61.279 62.300 0.024 0.000 0.938 55 V CB 0.364 32.196 31.823 0.016 0.000 1.139 55 V HN -0.074 8.132 8.190 0.028 0.000 0.490 56 L N 9.739 130.975 121.223 0.023 0.000 2.264 56 L HA 0.393 4.743 4.340 0.017 0.000 0.289 56 L C -1.822 175.056 176.870 0.013 0.000 1.044 56 L CA -2.712 52.139 54.840 0.018 0.000 0.807 56 L CB 0.347 42.417 42.059 0.018 0.000 1.192 56 L HN -0.462 7.783 8.230 0.025 0.000 0.425 57 P HA 0.238 4.663 4.420 0.008 0.000 0.279 57 P C 0.512 177.816 177.300 0.007 0.000 1.282 57 P CA -1.249 61.855 63.100 0.008 0.000 0.788 57 P CB 0.989 32.693 31.700 0.007 0.000 1.139 58 I N 1.186 121.760 120.570 0.006 0.000 2.208 58 I HA -0.463 3.710 4.170 0.005 0.000 0.245 58 I C 1.248 177.367 176.117 0.004 0.000 1.097 58 I CA 3.585 64.888 61.300 0.005 0.000 1.363 58 I CB -0.574 37.428 38.000 0.004 0.000 1.051 58 I HN 0.207 8.420 8.210 0.005 0.000 0.413 59 R N -2.332 118.170 120.500 0.004 0.000 2.200 59 R HA -0.297 4.045 4.340 0.003 0.000 0.234 59 R C 0.650 176.952 176.300 0.004 0.000 1.127 59 R CA 2.409 58.512 56.100 0.004 0.000 0.989 59 R CB -1.427 28.876 30.300 0.004 0.000 0.869 59 R HN 0.289 8.561 8.270 0.004 0.000 0.459 60 E N -1.498 118.706 120.200 0.005 0.000 2.206 60 E HA 0.065 4.418 4.350 0.005 0.000 0.195 60 E C 2.117 178.720 176.600 0.005 0.000 0.935 60 E CA 1.219 57.622 56.400 0.006 0.000 0.875 60 E CB 1.412 31.117 29.700 0.007 0.000 0.841 60 E HN -0.502 7.711 8.360 0.006 0.151 0.477 61 V N 1.719 121.636 119.914 0.006 0.000 2.568 61 V HA -0.477 3.646 4.120 0.006 0.000 0.253 61 V C 1.944 178.041 176.094 0.004 0.000 1.072 61 V CA 4.505 66.808 62.300 0.005 0.000 1.084 61 V CB -0.275 31.552 31.823 0.006 0.000 0.676 61 V HN 0.298 8.492 8.190 0.006 0.000 0.469 62 R N -2.090 118.413 120.500 0.004 0.000 2.241 62 R HA -0.306 4.035 4.340 0.003 0.000 0.224 62 R C 1.351 177.653 176.300 0.003 0.000 1.101 62 R CA 2.970 59.072 56.100 0.003 0.000 0.995 62 R CB -0.278 30.023 30.300 0.003 0.000 0.870 62 R HN 0.090 8.333 8.270 0.004 0.029 0.463 63 Q N -2.972 116.830 119.800 0.003 0.000 2.179 63 Q HA 0.112 4.453 4.340 0.002 0.000 0.213 63 Q C -0.646 175.355 176.000 0.002 0.000 0.833 63 Q CA -1.240 54.564 55.803 0.002 0.000 0.990 63 Q CB 0.161 28.900 28.738 0.002 0.000 1.132 63 Q HN -0.405 7.700 8.270 0.003 0.167 0.493 64 L N 2.152 123.377 121.223 0.002 0.000 2.433 64 L HA 0.037 4.377 4.340 0.001 0.000 0.284 64 L C 0.383 177.255 176.870 0.002 0.000 1.120 64 L CA -0.343 54.498 54.840 0.002 0.000 0.879 64 L CB -0.973 41.087 42.059 0.002 0.000 1.232 64 L HN -0.298 7.754 8.230 0.003 0.179 0.454 65 T N 3.738 118.292 114.554 0.001 0.000 3.792 65 T HA 0.052 4.627 4.350 0.002 -0.224 0.233 65 T C 0.760 175.461 174.700 0.002 0.000 0.860 65 T CA -1.074 61.027 62.100 0.001 0.000 0.915 65 T CB -1.166 67.703 68.868 0.001 0.000 1.216 65 T HN 0.449 8.689 8.240 0.000 0.000 0.664 66 L N -0.426 120.799 121.223 0.003 0.000 3.461 66 L HA -0.493 3.851 4.340 0.007 0.000 0.094 66 L C -0.355 176.516 176.870 0.003 0.000 4.424 66 L CA 3.893 58.736 54.840 0.005 0.000 0.523 66 L CB -1.653 40.410 42.059 0.006 0.000 3.542 66 L HN 0.637 8.759 8.230 0.003 0.109 0.792 67 R N -2.085 118.416 120.500 0.001 0.000 2.276 67 R HA -0.156 4.183 4.340 -0.002 0.000 0.203 67 R C 2.160 178.457 176.300 -0.004 0.000 1.017 67 R CA 1.203 57.301 56.100 -0.002 0.000 1.010 67 R CB -0.319 29.980 30.300 -0.002 0.000 0.900 67 R HN -0.118 8.104 8.270 0.001 0.049 0.469 68 K N 0.134 120.532 120.400 -0.004 0.000 2.211 68 K HA -0.182 4.133 4.320 -0.007 0.000 0.203 68 K C 1.442 178.037 176.600 -0.008 0.000 1.050 68 K CA 2.708 58.992 56.287 -0.006 0.000 0.945 68 K CB -0.491 32.007 32.500 -0.004 0.000 0.732 68 K HN -0.250 7.850 8.250 -0.002 0.148 0.451 69 L N -2.352 118.868 121.223 -0.005 0.000 2.042 69 L HA -0.366 3.971 4.340 -0.006 0.000 0.210 69 L C 1.490 178.353 176.870 -0.012 0.000 1.076 69 L CA 3.287 58.123 54.840 -0.005 0.000 0.749 69 L CB -0.667 41.393 42.059 0.001 0.000 0.893 69 L HN -0.510 7.578 8.230 -0.002 0.141 0.432 70 Q N -6.295 113.498 119.800 -0.012 0.000 2.389 70 Q HA -0.271 4.058 4.340 -0.020 0.000 0.204 70 Q C 2.012 177.998 176.000 -0.024 0.000 0.944 70 Q CA 2.354 58.147 55.803 -0.017 0.000 0.908 70 Q CB -0.452 28.278 28.738 -0.014 0.000 1.002 70 Q HN -0.707 7.455 8.270 -0.008 0.103 0.493 71 E N 2.457 122.644 120.200 -0.021 0.000 2.107 71 E HA -0.181 4.154 4.350 -0.025 0.000 0.191 71 E C 1.101 177.680 176.600 -0.036 0.000 0.982 71 E CA 2.539 58.925 56.400 -0.024 0.000 0.809 71 E CB 0.279 29.969 29.700 -0.017 0.000 0.756 71 E HN -0.614 7.579 8.360 -0.016 0.157 0.459 72 M N -3.471 116.108 119.600 -0.036 0.000 2.637 72 M HA 0.412 4.853 4.480 -0.064 0.000 0.286 72 M C 0.625 176.883 176.300 -0.069 0.000 1.246 72 M CA -0.622 54.648 55.300 -0.051 0.000 0.978 72 M CB -0.017 32.564 32.600 -0.031 0.000 1.417 72 M HN -0.285 7.989 8.290 -0.027 0.000 0.487 73 S N 1.899 117.560 115.700 -0.065 0.000 2.442 73 S HA -0.227 4.216 4.470 -0.045 0.000 0.236 73 S C 0.350 174.886 174.600 -0.106 0.000 1.007 73 S CA 2.760 60.922 58.200 -0.062 0.000 0.965 73 S CB 0.165 63.339 63.200 -0.044 0.000 0.773 73 S HN -0.529 7.561 8.310 -0.055 0.186 0.504 74 S N -3.429 112.165 115.700 -0.177 0.000 3.149 74 S HA -0.169 4.046 4.470 -0.426 0.000 0.276 74 S C -1.212 173.253 174.600 -0.225 0.000 1.312 74 S CA 1.529 59.517 58.200 -0.354 0.000 0.994 74 S CB -0.895 61.982 63.200 -0.537 0.000 1.217 74 S HN 0.380 8.576 8.310 -0.145 0.026 0.681 75 K N 0.103 120.433 120.400 -0.118 0.000 2.235 75 K HA 0.150 4.440 4.320 -0.050 0.000 0.266 75 K C -0.138 176.432 176.600 -0.051 0.000 0.980 75 K CA -1.112 55.138 56.287 -0.062 0.000 0.849 75 K CB 0.433 32.911 32.500 -0.037 0.000 1.098 75 K HN -0.898 7.230 8.250 -0.106 0.058 0.445 76 A N 2.502 125.303 122.820 -0.032 0.000 2.847 76 A HA -0.291 4.024 4.320 -0.009 0.000 0.263 76 A C -0.395 177.173 177.584 -0.027 0.000 1.391 76 A CA 0.701 52.725 52.037 -0.020 0.000 0.866 76 A CB -1.212 17.779 19.000 -0.016 0.000 1.057 76 A HN 0.639 8.776 8.150 -0.021 0.000 0.673 77 G N -3.653 105.118 108.800 -0.048 0.000 2.556 77 G HA2 -0.072 3.867 3.960 -0.036 0.000 0.209 77 G HA3 -0.072 3.837 3.960 -0.086 0.000 0.209 77 G C -0.016 174.872 174.900 -0.020 0.000 1.159 77 G CA -0.215 44.854 45.100 -0.051 0.000 0.828 77 G HN 0.122 8.325 8.290 -0.066 0.047 0.553 78 S N 1.017 116.716 115.700 -0.001 0.000 2.642 78 S HA 0.016 4.692 4.470 0.050 -0.175 0.309 78 S C -0.063 174.569 174.600 0.053 0.000 1.125 78 S CA -0.321 57.917 58.200 0.063 0.000 1.055 78 S CB -0.714 62.600 63.200 0.191 0.000 1.157 78 S HN -0.171 8.121 8.310 -0.031 0.000 0.513 79 D N 6.647 127.065 120.400 0.031 0.000 2.162 79 D HA 0.046 4.701 4.640 0.026 0.000 0.205 79 D C -0.096 176.220 176.300 0.026 0.000 0.964 79 D CA 1.564 55.579 54.000 0.024 0.000 0.847 79 D CB 1.320 42.129 40.800 0.014 0.000 0.988 79 D HN 0.024 8.409 8.370 0.024 0.000 0.480 80 T N 0.877 115.446 114.554 0.026 0.000 3.355 80 T HA 0.092 4.456 4.350 0.023 0.000 0.324 80 T C -1.589 173.126 174.700 0.024 0.000 0.932 80 T CA 0.086 62.200 62.100 0.022 0.000 1.032 80 T CB 1.364 70.241 68.868 0.014 0.000 1.027 80 T HN -0.349 7.906 8.240 0.025 0.000 0.456 81 E N 2.737 122.955 120.200 0.029 0.000 2.416 81 E HA -0.323 4.043 4.350 0.026 0.000 0.249 81 E C -0.257 176.367 176.600 0.039 0.000 1.124 81 E CA 0.795 57.212 56.400 0.028 0.000 0.732 81 E CB -1.930 27.780 29.700 0.017 0.000 1.286 81 E HN 0.636 9.014 8.360 0.029 0.000 0.394 82 L N -2.584 118.676 121.223 0.061 0.000 3.844 82 L HA -0.566 3.822 4.340 0.080 0.000 0.053 82 L C -0.776 176.114 176.870 0.034 0.000 4.173 82 L CA 3.072 57.952 54.840 0.067 0.000 0.839 82 L CB -1.129 40.981 42.059 0.086 0.000 3.418 82 L HN 0.166 8.438 8.230 0.071 0.000 0.866 83 A N -2.385 120.452 122.820 0.027 0.000 2.358 83 A HA 0.151 4.479 4.320 0.013 0.000 0.223 83 A C -1.034 176.559 177.584 0.014 0.000 1.218 83 A CA -0.901 51.146 52.037 0.016 0.000 0.942 83 A CB 1.491 20.499 19.000 0.013 0.000 1.005 83 A HN -0.475 7.693 8.150 0.031 0.000 0.514 84 A N -0.460 122.369 122.820 0.016 0.000 1.616 84 A HA -0.214 4.114 4.320 0.013 0.000 0.208 84 A C -2.988 174.601 177.584 0.010 0.000 1.293 84 A CA -0.154 51.891 52.037 0.013 0.000 0.657 84 A CB -1.150 17.856 19.000 0.011 0.000 1.154 84 A HN -0.278 7.795 8.150 0.021 0.090 0.202 85 P HA -0.072 4.352 4.420 0.007 0.000 0.267 85 P C -1.482 175.822 177.300 0.006 0.000 1.328 85 P CA -0.026 63.078 63.100 0.007 0.000 0.990 85 P CB -0.653 31.051 31.700 0.007 0.000 1.168 86 K N 4.263 124.666 120.400 0.005 0.000 2.615 86 K HA 0.291 4.613 4.320 0.004 0.000 0.249 86 K C -1.430 175.172 176.600 0.004 0.000 0.977 86 K CA 0.167 56.457 56.287 0.004 0.000 0.833 86 K CB 1.839 34.341 32.500 0.004 0.000 1.208 86 K HN 0.052 8.305 8.250 0.005 0.000 0.443 87 S N 3.957 119.659 115.700 0.003 0.000 2.572 87 S HA 0.201 4.673 4.470 0.003 0.000 0.274 87 S C -0.172 174.430 174.600 0.002 0.000 1.150 87 S CA -0.279 57.923 58.200 0.003 0.000 0.944 87 S CB 1.081 64.282 63.200 0.003 0.000 1.071 87 S HN -0.105 8.207 8.310 0.003 0.000 0.479 88 K N 4.272 124.673 120.400 0.002 0.000 1.973 88 K HA -0.142 4.179 4.320 0.002 0.000 0.212 88 K C 0.178 176.779 176.600 0.002 0.000 1.047 88 K CA 1.479 57.767 56.287 0.002 0.000 0.937 88 K CB 0.311 32.812 32.500 0.002 0.000 0.721 88 K HN 0.340 8.592 8.250 0.002 0.000 0.440 89 N N 0.000 118.701 118.700 0.001 0.000 1.763 89 N HA 0.000 4.741 4.740 0.001 0.000 0.220 89 N CA 0.000 53.051 53.050 0.001 0.000 0.885 89 N CB 0.000 38.488 38.487 0.001 0.000 1.341 89 N HN 0.000 8.381 8.380 0.001 0.000 0.667