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 2dk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAK PVATAPIPGT PWCVVWTGDE RVFFYNPTTR LSMWDRPDDL DATA SEQUENCE IGRADVDKII QEPPHKKSGP SSG 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 3.960 3.960 -0.000 0.000 0.000 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.000 1 G C 0.000 174.904 174.900 0.007 0.000 0.000 1 G CA 0.000 45.104 45.100 0.006 0.000 0.000 2 S N -0.888 114.817 115.700 0.008 0.000 2.595 2 S HA 0.586 5.062 4.470 0.010 0.000 0.281 2 S C 0.299 174.906 174.600 0.011 0.000 1.117 2 S CA -0.767 57.438 58.200 0.010 0.000 0.873 2 S CB 3.033 66.238 63.200 0.008 0.000 1.108 2 S HN -0.043 8.271 8.310 0.007 0.000 0.477 3 S N 2.346 118.055 115.700 0.015 0.000 2.398 3 S HA 0.021 4.501 4.470 0.016 0.000 0.220 3 S C 0.138 174.749 174.600 0.018 0.000 1.046 3 S CA -0.022 58.189 58.200 0.018 0.000 0.953 3 S CB 0.413 63.628 63.200 0.025 0.000 0.856 3 S HN 0.407 8.726 8.310 0.015 0.000 0.506 4 G N -0.182 108.629 108.800 0.018 0.000 2.428 4 G HA2 -0.099 3.868 3.960 0.012 0.000 0.681 4 G HA3 -0.099 3.871 3.960 0.017 0.000 0.681 4 G C -1.959 172.952 174.900 0.019 0.000 1.340 4 G CA -0.784 44.326 45.100 0.016 0.000 0.915 4 G HN -0.613 7.687 8.290 0.018 0.000 0.645 5 S N 1.248 116.956 115.700 0.014 0.000 2.780 5 S HA -0.206 4.264 4.470 0.001 0.000 0.339 5 S C -0.004 174.612 174.600 0.026 0.000 1.183 5 S CA 0.697 58.902 58.200 0.008 0.000 1.358 5 S CB -0.079 63.121 63.200 0.000 0.000 1.167 5 S HN 0.069 8.385 8.310 0.011 0.000 0.556 6 S N 6.872 122.591 115.700 0.032 0.000 2.784 6 S HA -0.267 4.274 4.470 0.119 0.000 0.322 6 S C 0.602 175.280 174.600 0.131 0.000 1.234 6 S CA 1.248 59.502 58.200 0.089 0.000 1.064 6 S CB 0.317 63.554 63.200 0.061 0.000 0.787 6 S HN -0.064 8.255 8.310 0.016 0.000 0.506 7 G N 2.824 111.764 108.800 0.234 0.000 2.797 7 G HA2 -0.206 3.889 3.960 0.225 0.000 0.686 7 G HA3 -0.206 4.083 3.960 0.548 0.000 0.686 7 G C -1.522 173.457 174.900 0.132 0.000 1.452 7 G CA -0.544 44.730 45.100 0.291 0.000 0.986 7 G HN -0.065 8.345 8.290 0.200 0.000 0.595 8 K N 0.339 120.801 120.400 0.103 0.000 2.606 8 K HA 0.218 4.563 4.320 0.041 0.000 0.196 8 K C -1.315 175.320 176.600 0.059 0.000 1.048 8 K CA -0.936 55.384 56.287 0.055 0.000 1.017 8 K CB -1.555 30.963 32.500 0.031 0.000 1.413 8 K HN 0.069 8.384 8.250 0.108 0.000 0.568 9 A N 3.270 126.127 122.820 0.062 0.000 2.583 9 A HA 0.009 4.359 4.320 0.049 0.000 0.298 9 A C -1.832 175.782 177.584 0.050 0.000 1.055 9 A CA -0.122 51.954 52.037 0.066 0.000 0.714 9 A CB 1.381 20.444 19.000 0.106 0.000 1.277 9 A HN -0.134 8.044 8.150 0.047 0.000 0.406 10 K N 2.160 122.589 120.400 0.047 0.000 2.143 10 K HA 0.417 4.755 4.320 0.030 0.000 0.272 10 K C -1.636 175.012 176.600 0.080 0.000 1.001 10 K CA -2.485 53.829 56.287 0.045 0.000 0.915 10 K CB 0.050 32.568 32.500 0.030 0.000 1.047 10 K HN 0.106 8.383 8.250 0.046 0.000 0.458 11 P HA 0.108 4.766 4.420 0.196 -0.120 0.272 11 P C -0.662 176.690 177.300 0.086 0.000 1.240 11 P CA -0.518 62.669 63.100 0.144 0.000 0.791 11 P CB 0.815 32.614 31.700 0.165 0.000 0.978 12 V N -6.384 113.578 119.914 0.079 0.000 3.307 12 V HA 0.319 4.451 4.120 0.019 0.000 0.244 12 V C -0.720 175.390 176.094 0.026 0.000 1.196 12 V CA -0.692 61.618 62.300 0.018 0.000 1.132 12 V CB 1.296 33.078 31.823 -0.069 0.000 0.875 12 V HN 0.114 8.255 8.190 0.118 0.119 0.468 13 A N -0.891 121.988 122.820 0.099 0.000 2.549 13 A HA 0.344 4.719 4.320 0.092 0.000 0.297 13 A C -2.766 175.007 177.584 0.314 0.000 1.061 13 A CA -0.243 51.885 52.037 0.152 0.000 0.690 13 A CB 2.561 21.582 19.000 0.036 0.000 1.287 13 A HN -0.724 7.521 8.150 0.158 0.000 0.402 14 T N 1.807 116.501 114.554 0.234 0.000 2.916 14 T HA 0.871 5.522 4.350 0.192 -0.186 0.298 14 T C -1.304 173.526 174.700 0.217 0.000 1.031 14 T CA -0.786 61.431 62.100 0.195 0.000 0.993 14 T CB 2.665 71.580 68.868 0.079 0.000 1.045 14 T HN 0.013 8.351 8.240 0.162 0.000 0.454 15 A N 5.114 128.064 122.820 0.217 0.000 2.459 15 A HA 0.474 4.880 4.320 0.142 0.000 0.296 15 A C -3.202 174.449 177.584 0.111 0.000 1.039 15 A CA -2.366 49.782 52.037 0.186 0.000 0.698 15 A CB 1.978 21.151 19.000 0.288 0.000 1.261 15 A HN 0.832 9.067 8.150 0.142 0.000 0.405 16 P HA 0.005 4.467 4.420 0.071 0.000 0.271 16 P C -1.316 176.033 177.300 0.082 0.000 1.226 16 P CA -0.622 62.522 63.100 0.073 0.000 0.765 16 P CB 0.394 32.127 31.700 0.055 0.000 0.835 17 I N 5.033 125.662 120.570 0.098 0.000 2.496 17 I HA 0.118 4.346 4.170 0.097 0.000 0.285 17 I C -0.469 175.702 176.117 0.090 0.000 1.080 17 I CA -1.970 59.396 61.300 0.109 0.000 1.404 17 I CB -0.300 37.799 38.000 0.164 0.000 1.403 17 I HN 0.534 8.699 8.210 0.110 0.111 0.539 18 P HA 0.003 4.453 4.420 0.050 0.000 0.271 18 P C 0.512 177.847 177.300 0.059 0.000 1.216 18 P CA 0.211 63.346 63.100 0.058 0.000 0.771 18 P CB 0.102 31.833 31.700 0.050 0.000 0.864 19 G N 3.841 112.669 108.800 0.047 0.000 2.708 19 G HA2 -0.291 3.688 3.960 0.033 0.000 0.229 19 G HA3 -0.291 3.696 3.960 0.045 0.000 0.229 19 G C -0.618 174.315 174.900 0.056 0.000 1.236 19 G CA 0.336 45.462 45.100 0.044 0.000 0.749 19 G HN 0.328 8.641 8.290 0.039 0.000 0.515 20 T N 0.228 114.836 114.554 0.091 0.000 2.907 20 T HA 0.422 4.836 4.350 0.107 0.000 0.284 20 T C -1.119 173.642 174.700 0.102 0.000 1.004 20 T CA -2.820 59.364 62.100 0.139 0.000 1.063 20 T CB 2.125 71.155 68.868 0.269 0.000 0.992 20 T HN -0.482 7.714 8.240 0.096 0.102 0.483 21 P HA 0.054 4.424 4.420 -0.083 0.000 0.239 21 P C -0.974 176.218 177.300 -0.180 0.000 1.184 21 P CA 0.326 63.350 63.100 -0.127 0.000 0.760 21 P CB 0.162 31.718 31.700 -0.240 0.000 0.884 22 W N -1.360 119.909 121.300 -0.052 0.000 2.126 22 W HA 0.036 4.821 4.660 -0.089 -0.178 0.346 22 W C -0.459 176.043 176.519 -0.029 0.000 1.279 22 W CA 0.719 58.042 57.345 -0.037 0.000 1.259 22 W CB 1.056 30.539 29.460 0.038 0.000 1.133 22 W HN -0.665 7.576 8.180 0.260 0.095 0.592 23 C N 0.210 119.658 119.300 0.248 0.000 2.442 23 C HA 0.422 5.116 4.460 0.094 -0.178 0.335 23 C C -0.650 174.316 174.990 -0.039 0.000 1.134 23 C CA -1.052 58.030 59.018 0.105 0.000 1.344 23 C CB 1.544 29.344 27.740 0.100 0.000 1.956 23 C HN 0.983 9.335 8.230 0.359 0.093 0.438 24 V N 7.384 127.186 119.914 -0.186 0.000 2.493 24 V HA -0.051 3.729 4.120 -0.789 -0.133 0.292 24 V C -1.036 174.610 176.094 -0.748 0.000 1.016 24 V CA 0.646 62.568 62.300 -0.630 0.000 1.097 24 V CB -0.446 30.935 31.823 -0.737 0.000 0.947 24 V HN 0.549 8.695 8.190 -0.074 0.000 0.479 25 V N 5.790 125.059 119.914 -1.075 0.000 2.483 25 V HA 0.596 4.671 4.120 -0.370 -0.177 0.297 25 V C -0.620 174.976 176.094 -0.830 0.000 1.027 25 V CA -1.110 60.654 62.300 -0.894 0.000 0.855 25 V CB 2.360 33.426 31.823 -1.262 0.000 0.995 25 V HN 0.750 8.174 8.190 -1.275 0.000 0.424 26 W N 6.218 127.359 121.300 -0.265 0.000 2.298 26 W HA 0.434 5.157 4.660 -0.109 -0.129 0.358 26 W C 0.314 176.813 176.519 -0.033 0.000 1.241 26 W CA -0.682 56.577 57.345 -0.143 0.000 1.385 26 W CB 3.265 32.605 29.460 -0.199 0.000 1.225 26 W HN 1.178 9.477 8.180 0.380 0.108 0.654 27 T N -5.445 109.254 114.554 0.243 0.000 2.742 27 T HA 0.424 4.880 4.350 0.177 0.000 0.282 27 T C 0.567 175.329 174.700 0.103 0.000 1.025 27 T CA -2.071 60.144 62.100 0.191 0.000 1.020 27 T CB 2.738 71.762 68.868 0.261 0.000 1.317 27 T HN 0.074 8.472 8.240 0.263 0.000 0.538 28 G N -1.145 107.707 108.800 0.086 0.000 2.623 28 G HA2 -0.060 3.912 3.960 0.020 0.000 0.214 28 G HA3 -0.060 3.927 3.960 0.046 0.000 0.214 28 G C -0.030 174.906 174.900 0.060 0.000 1.138 28 G CA 0.786 45.916 45.100 0.050 0.000 0.794 28 G HN 0.538 8.891 8.290 0.105 0.000 0.535 29 D N 0.284 120.736 120.400 0.086 0.000 2.881 29 D HA 0.049 4.722 4.640 0.056 0.000 0.240 29 D C -0.757 175.597 176.300 0.090 0.000 1.249 29 D CA -1.137 52.908 54.000 0.075 0.000 0.839 29 D CB -1.021 39.819 40.800 0.068 0.000 1.042 29 D HN -0.177 8.219 8.370 0.113 0.042 0.475 30 E N -4.123 116.135 120.200 0.097 0.000 2.238 30 E HA -0.449 3.983 4.350 0.137 0.000 0.219 30 E C -0.755 175.935 176.600 0.150 0.000 1.275 30 E CA 1.422 57.896 56.400 0.122 0.000 0.714 30 E CB -1.849 27.910 29.700 0.097 0.000 1.154 30 E HN -0.467 7.836 8.360 0.081 0.106 0.363 31 R N -3.229 117.379 120.500 0.179 0.000 3.018 31 R HA 0.288 4.724 4.340 0.159 0.000 0.243 31 R C -2.772 173.627 176.300 0.166 0.000 1.315 31 R CA -1.712 54.502 56.100 0.189 0.000 1.039 31 R CB 4.113 34.549 30.300 0.228 0.000 1.315 31 R HN -0.794 7.580 8.270 0.181 0.005 0.492 32 V N -1.322 118.643 119.914 0.085 0.000 2.966 32 V HA 0.632 4.794 4.120 -0.216 -0.171 0.288 32 V C -2.784 173.195 176.094 -0.192 0.000 1.380 32 V CA -0.782 61.372 62.300 -0.243 0.000 0.966 32 V CB 2.323 33.699 31.823 -0.744 0.000 1.115 32 V HN 0.218 8.507 8.190 0.165 0.000 0.436 33 F N 0.491 120.165 119.950 -0.460 0.000 2.654 33 F HA 0.576 4.937 4.527 -0.277 0.000 0.334 33 F C -3.063 172.396 175.800 -0.568 0.000 1.078 33 F CA -3.337 54.425 58.000 -0.397 0.000 0.986 33 F CB 1.803 40.592 39.000 -0.353 0.000 1.362 33 F HN 0.708 8.557 8.300 -0.750 0.000 0.498 34 F N -3.439 116.519 119.950 0.013 0.000 2.458 34 F HA 0.389 4.977 4.527 -0.103 -0.122 0.336 34 F C -1.573 174.532 175.800 0.509 0.000 1.114 34 F CA -1.652 56.386 58.000 0.063 0.000 0.987 34 F CB 1.755 40.643 39.000 -0.188 0.000 1.130 34 F HN 0.118 8.789 8.300 0.618 0.000 0.458 35 Y N 3.177 123.732 120.300 0.424 0.000 2.509 35 Y HA 0.590 5.501 4.550 0.377 -0.135 0.341 35 Y C -2.203 173.753 175.900 0.093 0.000 1.038 35 Y CA -2.507 55.772 58.100 0.298 0.000 1.089 35 Y CB 4.512 43.053 38.460 0.134 0.000 1.241 35 Y HN 0.317 8.837 8.280 0.400 0.000 0.468 36 N N 3.372 121.406 118.700 -1.110 0.000 2.617 36 N HA 0.563 4.730 4.740 -0.955 0.000 0.263 36 N C -1.989 172.749 175.510 -1.286 0.000 1.074 36 N CA -3.459 48.877 53.050 -1.189 0.000 0.841 36 N CB 2.056 39.795 38.487 -1.246 0.000 1.221 36 N HN 0.055 7.858 8.380 -0.962 0.000 0.529 37 P HA 0.229 4.428 4.420 -0.369 0.000 0.239 37 P C -0.315 176.812 177.300 -0.288 0.000 1.184 37 P CA 1.099 63.886 63.100 -0.522 0.000 0.760 37 P CB 0.359 31.947 31.700 -0.187 0.000 0.884 38 T N 0.142 114.483 114.554 -0.355 0.000 3.039 38 T HA 0.040 4.289 4.350 -0.167 0.000 0.250 38 T C 0.894 175.463 174.700 -0.219 0.000 1.052 38 T CA 2.289 64.245 62.100 -0.240 0.000 1.125 38 T CB 0.573 69.299 68.868 -0.238 0.000 0.908 38 T HN 0.247 8.358 8.240 -0.500 -0.171 0.473 39 T N -2.564 111.813 114.554 -0.295 0.000 3.182 39 T HA 0.226 4.486 4.350 -0.151 0.000 0.277 39 T C -0.407 174.190 174.700 -0.170 0.000 1.013 39 T CA -1.099 60.870 62.100 -0.217 0.000 0.900 39 T CB 1.172 69.893 68.868 -0.245 0.000 1.098 39 T HN -0.357 7.950 8.240 -0.423 -0.321 0.543 40 R N -2.169 118.235 120.500 -0.161 0.000 3.484 40 R HA -0.434 3.996 4.340 0.091 -0.036 0.260 40 R C -1.811 174.504 176.300 0.024 0.000 1.053 40 R CA 1.172 57.268 56.100 -0.006 0.000 0.703 40 R CB -2.609 27.708 30.300 0.029 0.000 1.089 40 R HN -0.329 7.746 8.270 -0.216 0.066 0.459 41 L N 0.195 121.362 121.223 -0.094 0.000 2.307 41 L HA 0.316 4.687 4.340 0.052 0.000 0.284 41 L C -1.907 175.063 176.870 0.166 0.000 1.023 41 L CA -1.486 53.348 54.840 -0.009 0.000 0.810 41 L CB 2.309 44.299 42.059 -0.115 0.000 1.231 41 L HN -0.729 7.311 8.230 -0.291 0.016 0.423 42 S N 4.764 120.608 115.700 0.240 0.000 2.789 42 S HA 0.432 5.356 4.470 0.508 -0.149 0.286 42 S C -0.747 173.946 174.600 0.155 0.000 1.153 42 S CA -1.087 57.292 58.200 0.299 0.000 1.084 42 S CB 1.345 64.641 63.200 0.160 0.000 1.036 42 S HN 0.180 8.586 8.310 0.160 0.000 0.484 43 M N 2.794 122.554 119.600 0.267 0.000 2.792 43 M HA 0.251 4.796 4.480 0.108 0.000 0.294 43 M C 0.228 176.571 176.300 0.072 0.000 1.215 43 M CA -0.635 54.765 55.300 0.166 0.000 0.883 43 M CB 1.970 34.699 32.600 0.214 0.000 1.620 43 M HN -0.211 8.371 8.290 0.487 0.000 0.511 44 W N -0.789 120.611 121.300 0.167 0.000 2.993 44 W HA 0.012 4.779 4.660 0.178 0.000 0.290 44 W C -0.264 176.376 176.519 0.202 0.000 1.203 44 W CA 0.375 57.812 57.345 0.152 0.000 1.582 44 W CB 0.755 30.247 29.460 0.053 0.000 1.033 44 W HN 0.316 8.698 8.180 0.336 0.000 0.594 45 D N -3.407 117.214 120.400 0.367 0.000 2.497 45 D HA 0.138 4.986 4.640 0.347 0.000 0.243 45 D C -1.026 175.262 176.300 -0.019 0.000 1.039 45 D CA -1.073 53.072 54.000 0.242 0.000 1.052 45 D CB 2.854 43.723 40.800 0.115 0.000 1.344 45 D HN -0.545 7.999 8.370 0.291 0.000 0.553 46 R N 1.273 121.618 120.500 -0.259 0.000 2.288 46 R HA 0.131 2.869 4.340 -2.670 0.000 0.330 46 R C -1.419 174.426 176.300 -0.759 0.000 1.069 46 R CA -1.876 53.551 56.100 -1.121 0.000 0.941 46 R CB -0.078 29.818 30.300 -0.673 0.000 0.998 46 R HN 0.206 8.462 8.270 -0.023 0.000 0.452 47 P HA 0.082 4.297 4.420 -0.342 0.000 0.272 47 P C 0.213 177.245 177.300 -0.446 0.000 1.240 47 P CA -0.779 61.980 63.100 -0.569 0.000 0.791 47 P CB 1.028 32.332 31.700 -0.660 0.000 0.978 48 D N 0.168 120.429 120.400 -0.232 0.000 2.104 48 D HA -0.390 4.151 4.640 -0.165 0.000 0.194 48 D C 0.828 177.042 176.300 -0.143 0.000 0.994 48 D CA 2.709 56.616 54.000 -0.155 0.000 0.830 48 D CB -0.964 39.791 40.800 -0.076 0.000 0.959 48 D HN 0.466 8.736 8.370 -0.167 0.000 0.452 49 D N -1.738 118.611 120.400 -0.086 0.000 2.254 49 D HA -0.281 4.385 4.640 0.042 0.000 0.201 49 D C 0.231 176.488 176.300 -0.072 0.000 0.998 49 D CA 2.332 56.344 54.000 0.019 0.000 0.885 49 D CB -0.269 40.714 40.800 0.306 0.000 0.915 49 D HN 0.132 8.467 8.370 -0.058 0.000 0.460 50 L N -4.342 116.713 121.223 -0.280 0.000 2.425 50 L HA 0.051 4.304 4.340 -0.145 0.000 0.215 50 L C 0.277 177.032 176.870 -0.192 0.000 1.065 50 L CA -0.144 54.530 54.840 -0.276 0.000 0.842 50 L CB 1.673 43.415 42.059 -0.528 0.000 1.033 50 L HN -0.699 7.121 8.230 -0.395 0.173 0.474 51 I N -0.332 120.112 120.570 -0.211 0.000 2.943 51 I HA -0.482 3.604 4.170 -0.140 0.000 0.296 51 I C 0.532 176.600 176.117 -0.080 0.000 1.220 51 I CA 2.450 63.667 61.300 -0.140 0.000 1.409 51 I CB -0.588 37.335 38.000 -0.128 0.000 1.374 51 I HN -0.713 7.228 8.210 -0.268 0.108 0.545 52 G N 6.475 115.240 108.800 -0.057 0.000 2.481 52 G HA2 -0.167 3.777 3.960 -0.026 0.000 0.200 52 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.200 52 G C -0.788 174.100 174.900 -0.020 0.000 1.012 52 G CA -0.502 44.579 45.100 -0.032 0.000 0.676 52 G HN 0.117 8.371 8.290 -0.060 0.000 0.488 53 R N 1.753 122.240 120.500 -0.022 0.000 2.490 53 R HA 0.161 4.502 4.340 0.002 0.000 0.280 53 R C -0.364 175.939 176.300 0.004 0.000 1.077 53 R CA -0.520 55.578 56.100 -0.004 0.000 1.065 53 R CB 0.653 30.955 30.300 0.003 0.000 1.003 53 R HN -0.106 8.076 8.270 -0.040 0.063 0.470 54 A N 5.192 128.021 122.820 0.014 0.000 1.943 54 A HA -0.039 4.293 4.320 0.019 0.000 0.213 54 A C 1.515 179.119 177.584 0.033 0.000 1.181 54 A CA 2.371 54.421 52.037 0.021 0.000 0.653 54 A CB -0.454 18.557 19.000 0.019 0.000 0.833 54 A HN 0.655 8.814 8.150 0.015 0.000 0.451 55 D N 0.487 120.908 120.400 0.036 0.000 2.127 55 D HA -0.299 4.370 4.640 0.048 0.000 0.190 55 D C 1.992 178.329 176.300 0.062 0.000 1.000 55 D CA 3.146 57.175 54.000 0.049 0.000 0.839 55 D CB -1.282 39.547 40.800 0.050 0.000 0.955 55 D HN 0.166 8.555 8.370 0.031 0.000 0.446 56 V N -1.158 118.794 119.914 0.063 0.000 2.313 56 V HA -0.477 3.702 4.120 0.098 0.000 0.253 56 V C 1.014 177.162 176.094 0.091 0.000 1.070 56 V CA 3.385 65.737 62.300 0.088 0.000 1.057 56 V CB 0.009 31.878 31.823 0.077 0.000 0.653 56 V HN 0.113 8.333 8.190 0.050 0.000 0.450 57 D N -1.505 118.938 120.400 0.072 0.000 2.077 57 D HA -0.309 4.381 4.640 0.084 0.000 0.196 57 D C 2.041 178.387 176.300 0.076 0.000 0.986 57 D CA 3.587 57.630 54.000 0.071 0.000 0.829 57 D CB -0.087 40.743 40.800 0.051 0.000 0.983 57 D HN -0.786 7.525 8.370 0.055 0.092 0.453 58 K N 0.400 120.840 120.400 0.067 0.000 2.071 58 K HA -0.385 3.972 4.320 0.062 0.000 0.217 58 K C 2.354 179.015 176.600 0.102 0.000 1.054 58 K CA 3.148 59.477 56.287 0.070 0.000 0.937 58 K CB -0.143 32.391 32.500 0.057 0.000 0.719 58 K HN -0.314 7.971 8.250 0.057 0.000 0.454 59 I N -2.331 118.311 120.570 0.120 0.000 2.118 59 I HA -0.454 3.833 4.170 0.196 0.000 0.241 59 I C 2.202 178.505 176.117 0.310 0.000 1.070 59 I CA 4.095 65.514 61.300 0.198 0.000 1.327 59 I CB -0.130 37.973 38.000 0.172 0.000 1.034 59 I HN -0.276 7.998 8.210 0.098 -0.005 0.405 60 I N -2.969 117.714 120.570 0.188 0.000 2.361 60 I HA -0.530 3.833 4.170 0.322 0.000 0.251 60 I C 2.453 178.717 176.117 0.246 0.000 1.133 60 I CA 3.140 64.560 61.300 0.200 0.000 1.413 60 I CB -0.529 37.480 38.000 0.016 0.000 1.073 60 I HN -0.906 7.366 8.210 0.103 0.000 0.424 61 Q N -1.239 118.657 119.800 0.159 0.000 2.046 61 Q HA -0.315 4.092 4.340 0.111 0.000 0.200 61 Q C 0.861 176.922 176.000 0.101 0.000 0.975 61 Q CA 2.806 58.677 55.803 0.114 0.000 0.836 61 Q CB 0.768 29.552 28.738 0.076 0.000 0.896 61 Q HN -0.030 8.102 8.270 0.135 0.219 0.428 62 E N -1.504 118.751 120.200 0.092 0.000 2.376 62 E HA 0.394 4.735 4.350 -0.014 0.000 0.236 62 E C -2.561 174.029 176.600 -0.017 0.000 0.962 62 E CA -3.654 52.757 56.400 0.017 0.000 0.768 62 E CB 1.565 31.264 29.700 -0.002 0.000 1.236 62 E HN -0.351 8.077 8.360 0.114 0.000 0.431 63 P HA 0.348 4.536 4.420 -0.385 0.000 0.271 63 P C -1.417 175.538 177.300 -0.574 0.000 1.218 63 P CA -1.414 61.393 63.100 -0.489 0.000 0.780 63 P CB -0.186 31.015 31.700 -0.831 0.000 0.901 64 P HA -0.151 4.115 4.420 -0.256 0.000 0.215 64 P C 0.341 177.408 177.300 -0.388 0.000 1.157 64 P CA 2.100 64.986 63.100 -0.357 0.000 0.859 64 P CB -0.260 31.303 31.700 -0.229 0.000 0.786 65 H N -4.337 114.469 119.070 -0.441 0.000 2.437 65 H HA -0.312 4.118 4.556 -0.211 0.000 0.296 65 H C 0.875 176.064 175.328 -0.233 0.000 1.121 65 H CA 2.610 58.475 56.048 -0.306 0.000 1.255 65 H CB -0.575 28.980 29.762 -0.344 0.000 1.366 65 H HN 0.097 8.104 8.280 -0.454 0.000 0.512 66 K N -0.955 118.804 120.400 -1.068 0.000 1.974 66 K HA -0.131 3.893 4.320 -0.494 0.000 0.211 66 K C 0.761 177.167 176.600 -0.323 0.000 1.039 66 K CA 1.732 57.620 56.287 -0.664 0.000 0.947 66 K CB 0.205 32.302 32.500 -0.672 0.000 0.735 66 K HN -0.549 6.822 8.250 -1.416 0.029 0.441 67 K N -0.449 119.779 120.400 -0.287 0.000 2.185 67 K HA -0.216 4.020 4.320 -0.140 0.000 0.245 67 K C 0.402 176.920 176.600 -0.136 0.000 1.035 67 K CA 1.384 57.568 56.287 -0.171 0.000 0.847 67 K CB 0.121 32.534 32.500 -0.144 0.000 1.056 67 K HN -0.709 7.330 8.250 -0.351 0.000 0.518 68 S N -1.980 113.664 115.700 -0.092 0.000 3.812 68 S HA -0.160 4.277 4.470 -0.055 0.000 0.341 68 S C -0.638 173.926 174.600 -0.060 0.000 1.057 68 S CA 0.064 58.223 58.200 -0.068 0.000 1.015 68 S CB -0.643 62.516 63.200 -0.069 0.000 0.893 68 S HN 0.451 8.711 8.310 -0.083 0.000 0.476 69 G N 0.119 108.885 108.800 -0.057 0.000 2.858 69 G HA2 -0.250 3.687 3.960 -0.038 0.000 0.272 69 G HA3 -0.250 3.687 3.960 -0.038 0.000 0.272 69 G C -2.367 172.503 174.900 -0.050 0.000 1.003 69 G CA -0.780 44.293 45.100 -0.045 0.000 1.241 69 G HN -0.203 8.051 8.290 -0.060 0.000 0.569 70 P HA 0.221 4.713 4.420 -0.068 -0.112 0.271 70 P C -0.163 177.119 177.300 -0.030 0.000 1.216 70 P CA -0.893 62.176 63.100 -0.052 0.000 0.776 70 P CB 0.942 32.611 31.700 -0.052 0.000 0.881 71 S N 2.805 118.492 115.700 -0.020 0.000 2.327 71 S HA -0.188 4.277 4.470 -0.009 0.000 0.213 71 S C 1.813 176.410 174.600 -0.006 0.000 1.032 71 S CA 1.716 59.911 58.200 -0.008 0.000 0.960 71 S CB -0.352 62.850 63.200 0.004 0.000 0.900 71 S HN 0.069 8.366 8.310 -0.023 0.000 0.469 72 S N 0.871 116.569 115.700 -0.003 0.000 2.353 72 S HA -0.033 4.438 4.470 0.001 0.000 0.222 72 S C 0.737 175.333 174.600 -0.006 0.000 1.035 72 S CA 1.140 59.339 58.200 -0.001 0.000 1.025 72 S CB -0.911 62.292 63.200 0.004 0.000 0.902 72 S HN -0.048 8.262 8.310 -0.000 0.000 0.440 73 G N 0.000 108.793 108.800 -0.012 0.000 5.446 73 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 73 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 73 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 73 G HN 0.000 8.281 8.290 -0.015 0.000 0.925