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 1xjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVEFKCTCS RERCADALKT LPDEEVDSIL AEDGEIDMHC DYCGNHYLFN DATA SEQUENCE AMDIAEIRNN AS 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 M HA 0.000 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 D N 1.280 121.689 120.400 0.014 0.000 2.643 2 D HA 0.382 5.034 4.640 0.021 0.000 0.283 2 D C -1.991 174.325 176.300 0.026 0.000 1.242 2 D CA -0.238 53.775 54.000 0.020 0.000 0.863 2 D CB 1.958 42.770 40.800 0.020 0.000 1.382 2 D HN 0.035 8.413 8.370 0.013 0.000 0.444 3 V N 0.081 120.017 119.914 0.038 0.000 2.841 3 V HA 0.227 4.375 4.120 0.047 0.000 0.310 3 V C -1.016 175.123 176.094 0.076 0.000 1.090 3 V CA -0.542 61.791 62.300 0.056 0.000 0.930 3 V CB 2.744 34.604 31.823 0.061 0.000 1.014 3 V HN 0.075 8.288 8.190 0.039 0.000 0.425 4 E N 6.544 126.801 120.200 0.094 0.000 2.349 4 E HA 0.033 4.422 4.350 0.064 0.000 0.201 4 E C -1.561 175.133 176.600 0.157 0.000 1.087 4 E CA -0.198 56.259 56.400 0.095 0.000 1.128 4 E CB -0.193 29.551 29.700 0.073 0.000 1.188 4 E HN 0.193 8.607 8.360 0.090 0.000 0.445 5 F N -0.930 119.018 119.950 -0.002 0.000 2.949 5 F HA 0.164 4.692 4.527 0.002 0.000 0.376 5 F C -1.818 173.975 175.800 -0.011 0.000 1.205 5 F CA 0.042 58.039 58.000 -0.005 0.000 1.155 5 F CB 0.819 39.812 39.000 -0.011 0.000 1.495 5 F HN -0.407 7.916 8.300 0.208 0.102 0.551 6 K N 5.261 125.601 120.400 -0.099 0.000 2.536 6 K HA 0.110 4.433 4.320 0.005 0.000 0.269 6 K C -2.168 174.367 176.600 -0.109 0.000 0.965 6 K CA -1.757 54.502 56.287 -0.047 0.000 0.860 6 K CB 3.519 36.029 32.500 0.016 0.000 1.423 6 K HN -0.362 7.758 8.250 -0.216 0.000 0.438 7 C N 3.641 122.930 119.300 -0.018 0.000 2.616 7 C HA -0.055 4.411 4.460 0.009 0.000 0.402 7 C C 2.049 177.055 174.990 0.026 0.000 1.436 7 C CA 0.050 59.098 59.018 0.051 0.000 1.521 7 C CB -1.515 26.379 27.740 0.257 0.000 2.413 7 C HN 0.593 8.838 8.230 0.024 0.000 0.617 8 T N 6.656 121.208 114.554 -0.003 0.000 3.072 8 T HA -0.124 4.219 4.350 -0.012 0.000 0.266 8 T C -0.207 174.491 174.700 -0.004 0.000 1.127 8 T CA 1.925 64.021 62.100 -0.007 0.000 1.107 8 T CB -0.294 68.566 68.868 -0.014 0.000 0.910 8 T HN 0.452 8.682 8.240 -0.016 0.000 0.513 9 C N -2.151 117.145 119.300 -0.007 0.000 3.293 9 C HA 0.472 4.896 4.460 -0.060 0.000 0.172 9 C C -0.467 174.496 174.990 -0.044 0.000 2.421 9 C CA -0.941 58.042 59.018 -0.058 0.000 1.097 9 C CB 1.269 28.919 27.740 -0.149 0.000 1.442 9 C HN -0.134 8.046 8.230 0.019 0.062 0.708 10 S N -1.099 114.577 115.700 -0.040 0.000 2.622 10 S HA 0.020 4.501 4.470 0.018 0.000 0.275 10 S C 0.003 174.568 174.600 -0.058 0.000 1.112 10 S CA -0.157 58.025 58.200 -0.030 0.000 0.837 10 S CB 1.615 64.776 63.200 -0.066 0.000 1.082 10 S HN -0.293 7.989 8.310 -0.048 0.000 0.456 11 R N 4.046 124.447 120.500 -0.165 0.000 2.127 11 R HA -0.449 3.467 4.340 -0.707 0.000 0.238 11 R C 0.651 176.828 176.300 -0.205 0.000 1.134 11 R CA 3.555 59.367 56.100 -0.481 0.000 0.975 11 R CB 0.174 30.032 30.300 -0.737 0.000 0.865 11 R HN 0.659 8.861 8.270 -0.113 0.000 0.447 12 E N -1.632 118.494 120.200 -0.124 0.000 2.160 12 E HA -0.278 4.046 4.350 -0.043 0.000 0.195 12 E C 2.259 178.821 176.600 -0.062 0.000 0.991 12 E CA 2.964 59.321 56.400 -0.072 0.000 0.810 12 E CB -0.723 28.932 29.700 -0.074 0.000 0.742 12 E HN 0.263 8.515 8.360 -0.128 0.031 0.466 13 R N -1.443 119.003 120.500 -0.090 0.000 2.062 13 R HA -0.226 4.066 4.340 -0.081 0.000 0.229 13 R C 2.109 178.454 176.300 0.075 0.000 1.128 13 R CA 3.111 59.164 56.100 -0.078 0.000 0.960 13 R CB -0.564 29.560 30.300 -0.294 0.000 0.855 13 R HN -0.145 7.921 8.270 -0.108 0.139 0.432 14 C N -0.750 118.609 119.300 0.097 0.000 2.429 14 C HA -0.344 4.219 4.460 0.172 0.000 0.277 14 C C 1.370 176.365 174.990 0.010 0.000 1.262 14 C CA 3.785 62.896 59.018 0.156 0.000 1.733 14 C CB -0.795 27.131 27.740 0.309 0.000 2.010 14 C HN -0.558 7.705 8.230 0.055 0.000 0.483 15 A N -0.833 121.996 122.820 0.016 0.000 1.902 15 A HA -0.397 3.649 4.320 -0.458 0.000 0.217 15 A C 1.260 178.765 177.584 -0.133 0.000 1.181 15 A CA 3.420 55.385 52.037 -0.119 0.000 0.623 15 A CB -1.013 18.024 19.000 0.062 0.000 0.818 15 A HN 0.420 8.611 8.150 0.068 0.000 0.443 16 D N -1.306 119.064 120.400 -0.050 0.000 2.117 16 D HA -0.336 4.280 4.640 -0.039 0.000 0.197 16 D C 1.812 178.094 176.300 -0.030 0.000 0.987 16 D CA 3.175 57.159 54.000 -0.027 0.000 0.829 16 D CB -0.048 40.760 40.800 0.013 0.000 0.961 16 D HN -0.173 8.183 8.370 -0.023 0.000 0.460 17 A N -1.518 121.295 122.820 -0.012 0.000 1.972 17 A HA -0.220 4.102 4.320 0.003 0.000 0.219 17 A C 1.132 178.663 177.584 -0.089 0.000 1.169 17 A CA 2.621 54.648 52.037 -0.016 0.000 0.635 17 A CB -0.253 18.768 19.000 0.035 0.000 0.810 17 A HN -0.479 7.680 8.150 0.016 0.000 0.446 18 L N -2.102 119.006 121.223 -0.191 0.000 2.068 18 L HA -0.160 4.055 4.340 -0.209 0.000 0.204 18 L C 2.046 178.813 176.870 -0.172 0.000 1.076 18 L CA 2.286 56.971 54.840 -0.258 0.000 0.753 18 L CB -0.304 41.421 42.059 -0.556 0.000 0.910 18 L HN -0.701 7.268 8.230 -0.232 0.122 0.439 19 K N -1.917 118.395 120.400 -0.146 0.000 2.160 19 K HA -0.303 3.962 4.320 -0.092 0.000 0.206 19 K C 1.236 177.800 176.600 -0.060 0.000 1.047 19 K CA 2.729 58.962 56.287 -0.090 0.000 0.930 19 K CB -0.215 32.244 32.500 -0.069 0.000 0.720 19 K HN 0.175 8.326 8.250 -0.166 0.000 0.450 20 T N -4.914 109.608 114.554 -0.052 0.000 3.088 20 T HA -0.085 4.248 4.350 -0.029 0.000 0.259 20 T C 0.857 175.536 174.700 -0.035 0.000 1.122 20 T CA 0.331 62.410 62.100 -0.035 0.000 1.095 20 T CB 0.328 69.182 68.868 -0.024 0.000 0.930 20 T HN -0.649 7.530 8.240 -0.059 0.026 0.508 21 L N 3.554 124.749 121.223 -0.047 0.000 2.467 21 L HA 0.070 4.391 4.340 -0.032 0.000 0.270 21 L C -1.864 174.986 176.870 -0.033 0.000 1.205 21 L CA -1.297 53.519 54.840 -0.041 0.000 0.828 21 L CB -0.904 41.123 42.059 -0.053 0.000 1.101 21 L HN -0.683 7.355 8.230 -0.063 0.154 0.479 22 P HA -0.059 4.350 4.420 -0.017 0.000 0.262 22 P C 0.266 177.554 177.300 -0.020 0.000 1.182 22 P CA 0.073 63.162 63.100 -0.019 0.000 0.761 22 P CB 0.520 32.212 31.700 -0.014 0.000 0.795 23 D N 3.990 124.380 120.400 -0.017 0.000 2.123 23 D HA -0.432 4.197 4.640 -0.019 0.000 0.196 23 D C 1.821 178.114 176.300 -0.012 0.000 0.992 23 D CA 4.510 58.500 54.000 -0.015 0.000 0.833 23 D CB 0.074 40.867 40.800 -0.012 0.000 0.954 23 D HN 0.578 8.939 8.370 -0.016 0.000 0.455 24 E N -1.614 118.580 120.200 -0.009 0.000 2.110 24 E HA -0.287 4.060 4.350 -0.005 0.000 0.193 24 E C 1.975 178.571 176.600 -0.007 0.000 0.988 24 E CA 2.775 59.172 56.400 -0.006 0.000 0.804 24 E CB -0.791 28.906 29.700 -0.005 0.000 0.745 24 E HN 0.519 8.874 8.360 -0.010 0.000 0.458 25 E N 0.760 120.954 120.200 -0.010 0.000 2.047 25 E HA -0.244 4.102 4.350 -0.006 0.000 0.191 25 E C 2.344 178.938 176.600 -0.011 0.000 0.987 25 E CA 2.731 59.125 56.400 -0.010 0.000 0.799 25 E CB 0.021 29.713 29.700 -0.013 0.000 0.752 25 E HN -0.795 7.463 8.360 -0.012 0.095 0.449 26 V N -0.304 119.600 119.914 -0.017 0.000 2.295 26 V HA -0.486 3.622 4.120 -0.020 0.000 0.246 26 V C 2.056 178.146 176.094 -0.006 0.000 1.049 26 V CA 4.435 66.724 62.300 -0.019 0.000 1.024 26 V CB -0.597 31.207 31.823 -0.031 0.000 0.648 26 V HN -0.282 7.896 8.190 -0.020 0.000 0.447 27 D N -0.738 119.659 120.400 -0.005 0.000 2.144 27 D HA -0.298 4.344 4.640 0.004 0.000 0.199 27 D C 2.297 178.599 176.300 0.003 0.000 0.984 27 D CA 3.538 57.539 54.000 0.001 0.000 0.834 27 D CB -0.016 40.784 40.800 -0.000 0.000 0.955 27 D HN 0.083 8.448 8.370 -0.008 0.000 0.465 28 S N 0.207 115.908 115.700 0.002 0.000 2.368 28 S HA -0.302 4.170 4.470 0.004 0.000 0.225 28 S C 2.168 176.772 174.600 0.007 0.000 1.030 28 S CA 4.005 62.207 58.200 0.003 0.000 0.999 28 S CB -0.026 63.175 63.200 0.002 0.000 0.844 28 S HN -0.315 7.994 8.310 -0.001 0.000 0.459 29 I N 1.563 122.138 120.570 0.007 0.000 2.202 29 I HA -0.530 3.648 4.170 0.012 0.000 0.242 29 I C 1.439 177.567 176.117 0.018 0.000 1.091 29 I CA 4.130 65.437 61.300 0.012 0.000 1.368 29 I CB -0.128 37.879 38.000 0.013 0.000 1.058 29 I HN -0.604 7.609 8.210 0.003 0.000 0.410 30 L N -1.353 119.881 121.223 0.018 0.000 2.083 30 L HA -0.446 3.912 4.340 0.029 0.000 0.209 30 L C 2.376 179.257 176.870 0.018 0.000 1.083 30 L CA 2.914 57.767 54.840 0.022 0.000 0.752 30 L CB -0.610 41.463 42.059 0.022 0.000 0.899 30 L HN -0.359 7.880 8.230 0.014 0.000 0.433 31 A N -4.051 118.777 122.820 0.013 0.000 2.168 31 A HA -0.186 4.141 4.320 0.011 0.000 0.215 31 A C 0.512 178.102 177.584 0.011 0.000 1.152 31 A CA 1.907 53.951 52.037 0.011 0.000 0.716 31 A CB -0.408 18.597 19.000 0.008 0.000 0.794 31 A HN 0.121 8.278 8.150 0.011 0.000 0.465 32 E N -3.406 116.801 120.200 0.012 0.000 2.508 32 E HA 0.014 4.370 4.350 0.010 0.000 0.217 32 E C 0.622 177.231 176.600 0.014 0.000 0.896 32 E CA 0.347 56.754 56.400 0.012 0.000 1.118 32 E CB 1.976 31.683 29.700 0.011 0.000 1.133 32 E HN -0.409 7.783 8.360 0.014 0.176 0.526 33 D N -3.148 117.263 120.400 0.018 0.000 2.453 33 D HA 0.172 4.823 4.640 0.018 0.000 0.256 33 D C 0.462 176.777 176.300 0.025 0.000 1.152 33 D CA -0.080 53.933 54.000 0.021 0.000 0.818 33 D CB 1.679 42.494 40.800 0.025 0.000 1.259 33 D HN -0.048 8.333 8.370 0.019 0.000 0.531 34 G N -0.139 108.677 108.800 0.026 0.000 2.212 34 G HA2 -0.437 3.651 3.960 0.027 0.000 0.266 34 G HA3 -0.437 3.539 3.960 0.026 0.000 0.266 34 G C -1.698 173.227 174.900 0.042 0.000 0.978 34 G CA 0.965 46.083 45.100 0.030 0.000 0.632 34 G HN -0.210 7.995 8.290 0.024 0.100 0.537 35 E N -2.765 117.465 120.200 0.050 0.000 2.437 35 E HA 0.643 5.159 4.350 0.088 -0.114 0.280 35 E C -2.278 174.373 176.600 0.085 0.000 1.044 35 E CA -1.947 54.498 56.400 0.074 0.000 0.826 35 E CB 3.460 33.200 29.700 0.068 0.000 1.358 35 E HN -0.762 7.535 8.360 0.044 0.090 0.459 36 I N -0.553 120.095 120.570 0.131 0.000 2.582 36 I HA 0.252 4.478 4.170 0.093 0.000 0.292 36 I C -2.169 174.070 176.117 0.202 0.000 1.066 36 I CA -0.787 60.597 61.300 0.139 0.000 1.053 36 I CB 4.378 42.451 38.000 0.122 0.000 1.241 36 I HN 0.690 9.002 8.210 0.170 0.000 0.421 37 D N 6.955 127.449 120.400 0.157 0.000 2.453 37 D HA 0.589 5.535 4.640 0.236 -0.164 0.238 37 D C -0.994 175.388 176.300 0.136 0.000 1.088 37 D CA -1.121 52.995 54.000 0.192 0.000 0.854 37 D CB 0.935 41.835 40.800 0.166 0.000 1.076 37 D HN 0.091 8.526 8.370 0.108 0.000 0.533 38 M N 2.614 122.278 119.600 0.106 0.000 2.593 38 M HA 0.525 4.747 4.480 -0.429 0.000 0.290 38 M C -2.014 174.087 176.300 -0.331 0.000 1.244 38 M CA -0.959 54.220 55.300 -0.202 0.000 0.857 38 M CB 4.172 36.699 32.600 -0.123 0.000 1.738 38 M HN 0.135 8.585 8.290 0.266 0.000 0.461 39 H N -1.731 117.105 119.070 -0.389 0.000 2.487 39 H HA 0.272 4.792 4.556 -0.354 -0.177 0.333 39 H C -0.214 175.110 175.328 -0.007 0.000 1.114 39 H CA -2.802 53.055 56.048 -0.318 0.000 1.310 39 H CB -0.227 29.339 29.762 -0.326 0.000 1.462 39 H HN -0.143 7.421 8.280 -1.193 0.000 0.516 40 C N 4.610 124.074 119.300 0.274 0.000 2.590 40 C HA -0.072 4.562 4.460 0.289 0.000 0.411 40 C C 1.118 176.232 174.990 0.207 0.000 1.420 40 C CA 1.253 60.437 59.018 0.275 0.000 1.643 40 C CB 0.402 28.318 27.740 0.293 0.000 2.528 40 C HN 0.322 8.588 8.230 0.249 0.114 0.606 41 D N 7.406 127.933 120.400 0.211 0.000 2.351 41 D HA -0.191 4.461 4.640 0.019 0.000 0.216 41 D C -0.295 175.974 176.300 -0.052 0.000 0.968 41 D CA 2.514 56.555 54.000 0.067 0.000 0.899 41 D CB 0.007 40.829 40.800 0.035 0.000 0.907 41 D HN 0.611 9.129 8.370 0.246 0.000 0.514 42 Y N -2.319 117.988 120.300 0.012 0.000 2.522 42 Y HA -0.015 4.530 4.550 -0.008 0.000 0.277 42 Y C 0.853 176.744 175.900 -0.015 0.000 1.104 42 Y CA 1.260 59.360 58.100 -0.001 0.000 1.260 42 Y CB 1.132 39.598 38.460 0.010 0.000 1.151 42 Y HN -0.389 8.069 8.280 0.410 0.068 0.539 43 C N -6.372 113.009 119.300 0.136 0.000 3.911 43 C HA 0.500 4.969 4.460 0.016 0.000 0.318 43 C C 0.813 175.797 174.990 -0.010 0.000 1.643 43 C CA -0.711 58.330 59.018 0.040 0.000 1.845 43 C CB 2.205 29.963 27.740 0.030 0.000 2.981 43 C HN -0.493 7.845 8.230 0.180 0.000 0.656 44 G N 2.096 110.903 108.800 0.011 0.000 2.184 44 G HA2 -0.468 3.511 3.960 -0.052 0.000 0.264 44 G HA3 -0.468 3.478 3.960 -0.023 0.000 0.264 44 G C -0.915 174.046 174.900 0.103 0.000 0.975 44 G CA 0.418 45.521 45.100 0.005 0.000 0.642 44 G HN 0.351 8.667 8.290 0.044 0.000 0.536 45 N N 0.416 119.149 118.700 0.056 0.000 2.483 45 N HA -0.138 4.663 4.740 0.101 0.000 0.264 45 N C -0.362 175.210 175.510 0.104 0.000 1.197 45 N CA 1.237 54.316 53.050 0.048 0.000 0.927 45 N CB 0.579 39.017 38.487 -0.083 0.000 1.065 45 N HN -0.538 7.788 8.380 0.033 0.074 0.461 46 H N 2.322 121.411 119.070 0.032 0.000 2.551 46 H HA 0.153 4.988 4.556 0.168 -0.179 0.358 46 H C -0.378 174.808 175.328 -0.237 0.000 1.151 46 H CA 1.225 57.290 56.048 0.029 0.000 1.374 46 H CB 1.450 31.248 29.762 0.060 0.000 1.473 46 H HN 0.166 8.670 8.280 0.374 0.000 0.574 47 Y N -1.177 119.217 120.300 0.156 0.000 2.597 47 Y HA 0.138 4.661 4.550 -0.045 0.000 0.340 47 Y C -1.830 174.021 175.900 -0.083 0.000 1.097 47 Y CA -0.909 57.174 58.100 -0.028 0.000 1.037 47 Y CB 4.602 42.987 38.460 -0.125 0.000 1.305 47 Y HN 0.448 8.882 8.280 0.257 0.000 0.463 48 L N -1.123 120.046 121.223 -0.091 0.000 2.334 48 L HA 0.849 5.425 4.340 0.101 -0.175 0.276 48 L C -0.906 175.715 176.870 -0.415 0.000 1.014 48 L CA -0.827 53.957 54.840 -0.093 0.000 0.815 48 L CB 1.960 44.008 42.059 -0.018 0.000 1.268 48 L HN 0.110 8.289 8.230 -0.085 0.000 0.428 49 F N 0.450 120.439 119.950 0.065 0.000 2.561 49 F HA 0.388 5.071 4.527 0.030 -0.138 0.313 49 F C -1.414 174.401 175.800 0.026 0.000 1.126 49 F CA -1.349 56.672 58.000 0.035 0.000 0.918 49 F CB 3.746 42.758 39.000 0.020 0.000 1.199 49 F HN 0.781 9.246 8.300 0.274 0.000 0.444 50 N N 2.069 120.873 118.700 0.173 0.000 2.653 50 N HA 0.318 5.120 4.740 0.103 0.000 0.294 50 N C 0.049 175.614 175.510 0.092 0.000 1.305 50 N CA -1.858 51.255 53.050 0.106 0.000 0.827 50 N CB 2.275 40.799 38.487 0.062 0.000 1.415 50 N HN -0.042 8.434 8.380 0.160 0.000 0.546 51 A N -1.029 121.828 122.820 0.061 0.000 1.908 51 A HA -0.288 4.059 4.320 0.045 0.000 0.218 51 A C 2.102 179.711 177.584 0.042 0.000 1.181 51 A CA 3.409 55.473 52.037 0.045 0.000 0.627 51 A CB -0.345 18.674 19.000 0.032 0.000 0.818 51 A HN 0.478 8.660 8.150 0.053 0.000 0.445 52 M N -2.759 116.864 119.600 0.039 0.000 2.200 52 M HA -0.291 4.205 4.480 0.027 0.000 0.265 52 M C 2.060 178.384 176.300 0.041 0.000 1.066 52 M CA 1.389 56.708 55.300 0.032 0.000 1.127 52 M CB -1.502 31.113 32.600 0.024 0.000 1.379 52 M HN -0.543 7.884 8.290 0.039 -0.113 0.420 53 D N 0.818 121.253 120.400 0.059 0.000 2.117 53 D HA -0.187 4.485 4.640 0.054 0.000 0.198 53 D C 2.476 178.837 176.300 0.102 0.000 0.982 53 D CA 3.380 57.428 54.000 0.080 0.000 0.828 53 D CB 0.187 41.047 40.800 0.100 0.000 0.967 53 D HN -0.221 8.519 8.370 0.061 -0.333 0.464 54 I N -0.495 120.138 120.570 0.105 0.000 2.286 54 I HA -0.504 3.707 4.170 0.068 0.000 0.248 54 I C 1.516 177.655 176.117 0.036 0.000 1.115 54 I CA 3.696 65.036 61.300 0.067 0.000 1.392 54 I CB -0.203 37.827 38.000 0.050 0.000 1.065 54 I HN 0.144 8.419 8.210 0.109 0.000 0.418 55 A N -0.570 122.270 122.820 0.033 0.000 1.933 55 A HA -0.294 4.035 4.320 0.015 0.000 0.218 55 A C 1.659 179.254 177.584 0.018 0.000 1.175 55 A CA 3.213 55.263 52.037 0.021 0.000 0.628 55 A CB -0.998 18.013 19.000 0.019 0.000 0.814 55 A HN -0.239 7.830 8.150 0.041 0.105 0.444 56 E N -2.300 117.915 120.200 0.024 0.000 2.072 56 E HA -0.229 4.129 4.350 0.013 0.000 0.190 56 E C 2.818 179.429 176.600 0.018 0.000 0.982 56 E CA 2.196 58.608 56.400 0.019 0.000 0.803 56 E CB 0.011 29.723 29.700 0.021 0.000 0.755 56 E HN -0.711 7.577 8.360 0.033 0.092 0.453 57 I N 1.397 121.983 120.570 0.027 0.000 2.208 57 I HA -0.532 3.647 4.170 0.015 0.000 0.245 57 I C 1.452 177.571 176.117 0.002 0.000 1.097 57 I CA 4.503 65.814 61.300 0.017 0.000 1.363 57 I CB -0.239 37.776 38.000 0.024 0.000 1.051 57 I HN 0.084 8.319 8.210 0.041 0.000 0.413 58 R N -3.258 117.243 120.500 0.002 0.000 2.285 58 R HA -0.245 4.090 4.340 -0.008 0.000 0.213 58 R C 0.962 177.261 176.300 -0.001 0.000 1.068 58 R CA 2.759 58.858 56.100 -0.003 0.000 1.004 58 R CB -0.202 30.097 30.300 -0.002 0.000 0.873 58 R HN -0.008 8.267 8.270 0.008 0.000 0.467 59 N N -4.057 114.644 118.700 0.001 0.000 2.200 59 N HA 0.117 4.857 4.740 -0.001 0.000 0.224 59 N C -0.877 174.632 175.510 -0.000 0.000 1.179 59 N CA 0.975 54.026 53.050 0.001 0.000 0.877 59 N CB 1.631 40.120 38.487 0.003 0.000 1.072 59 N HN -0.347 7.835 8.380 0.004 0.200 0.519 60 N N -1.283 117.416 118.700 -0.001 0.000 2.249 60 N HA 0.039 4.777 4.740 -0.004 0.000 0.239 60 N C -0.669 174.837 175.510 -0.006 0.000 1.185 60 N CA 0.937 53.984 53.050 -0.003 0.000 0.825 60 N CB 2.064 40.550 38.487 -0.002 0.000 1.372 60 N HN -0.120 8.088 8.380 -0.001 0.171 0.472 61 A N 0.659 123.475 122.820 -0.007 0.000 2.545 61 A HA 0.198 4.511 4.320 -0.010 0.000 0.277 61 A C -1.274 176.304 177.584 -0.010 0.000 1.301 61 A CA 0.305 52.336 52.037 -0.010 0.000 0.935 61 A CB 0.541 19.532 19.000 -0.015 0.000 1.093 61 A HN 0.279 8.425 8.150 -0.006 0.000 0.519 62 S N 0.000 115.695 115.700 -0.008 0.000 0.000 62 S HA 0.000 4.466 4.470 -0.007 0.000 0.000 62 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 62 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 62 S HN 0.000 8.223 8.310 -0.007 0.083 0.000