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 1pzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAASPAVDI GDRLDELEKA LEALSAEDGH DDVGQRLESL LRRWNSRRAD DATA SEQUENCE APSTSAISED 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 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.265 117.963 115.700 -0.004 0.000 2.537 2 S HA 0.065 4.532 4.470 -0.005 0.000 0.286 2 S C 0.231 174.828 174.600 -0.005 0.000 1.299 2 S CA -0.335 57.862 58.200 -0.004 0.000 1.067 2 S CB 0.916 64.114 63.200 -0.004 0.000 0.864 2 S HN -0.282 8.026 8.310 -0.003 0.000 0.494 3 A N 4.852 127.669 122.820 -0.006 0.000 2.511 3 A HA -0.070 4.246 4.320 -0.007 0.000 0.242 3 A C -0.868 176.711 177.584 -0.008 0.000 1.069 3 A CA 0.474 52.507 52.037 -0.007 0.000 0.763 3 A CB 0.157 19.152 19.000 -0.009 0.000 1.001 3 A HN 0.541 8.687 8.150 -0.006 0.000 0.498 4 A N 2.226 125.041 122.820 -0.008 0.000 5.993 4 A HA 0.074 4.387 4.320 -0.011 0.000 0.146 4 A C -1.517 176.062 177.584 -0.009 0.000 0.931 4 A CA -0.312 51.720 52.037 -0.009 0.000 1.254 4 A CB -0.099 18.896 19.000 -0.007 0.000 2.393 4 A HN 0.140 8.286 8.150 -0.008 0.000 1.132 5 S N -0.229 115.467 115.700 -0.007 0.000 3.153 5 S HA -0.104 4.363 4.470 -0.004 0.000 0.856 5 S C -2.239 172.355 174.600 -0.010 0.000 1.042 5 S CA -0.055 58.142 58.200 -0.006 0.000 1.234 5 S CB -0.868 62.330 63.200 -0.004 0.000 0.879 5 S HN 0.128 8.434 8.310 -0.007 0.000 0.260 6 P HA -0.003 4.404 4.420 -0.022 0.000 0.302 6 P C -1.257 176.034 177.300 -0.014 0.000 1.301 6 P CA -0.425 62.666 63.100 -0.014 0.000 0.745 6 P CB 0.466 32.161 31.700 -0.009 0.000 1.331 7 A N -1.984 120.823 122.820 -0.021 0.000 2.665 7 A HA -0.273 4.026 4.320 -0.034 0.000 0.301 7 A C 0.084 177.658 177.584 -0.018 0.000 1.509 7 A CA 0.897 52.923 52.037 -0.019 0.000 0.789 7 A CB -0.824 18.178 19.000 0.003 0.000 1.024 7 A HN 0.187 8.319 8.150 -0.030 0.000 0.460 8 V N -0.857 119.041 119.914 -0.026 0.000 2.159 8 V HA -0.223 3.887 4.120 -0.016 0.000 0.296 8 V C -0.515 175.564 176.094 -0.025 0.000 1.762 8 V CA -0.577 61.710 62.300 -0.023 0.000 1.708 8 V CB -1.014 30.794 31.823 -0.025 0.000 1.484 8 V HN -0.124 8.034 8.190 -0.034 0.012 0.512 9 D N -0.775 119.613 120.400 -0.020 0.000 2.946 9 D HA -0.393 4.241 4.640 -0.010 0.000 0.202 9 D C 0.589 176.869 176.300 -0.034 0.000 1.068 9 D CA 2.246 56.235 54.000 -0.019 0.000 1.011 9 D CB -1.016 39.775 40.800 -0.016 0.000 1.105 9 D HN 0.442 8.704 8.370 -0.015 0.099 0.425 10 I N -2.530 118.009 120.570 -0.051 0.000 4.318 10 I HA -0.506 3.606 4.170 -0.096 0.000 0.080 10 I C 0.502 176.562 176.117 -0.094 0.000 0.575 10 I CA 2.464 63.711 61.300 -0.089 0.000 1.064 10 I CB -0.690 37.240 38.000 -0.116 0.000 0.950 10 I HN -0.111 7.952 8.210 -0.043 0.121 0.178 11 G N -2.837 105.921 108.800 -0.071 0.000 2.559 11 G HA2 -0.357 3.555 3.960 -0.081 0.000 0.216 11 G HA3 -0.357 3.575 3.960 -0.048 0.000 0.216 11 G C 0.536 175.404 174.900 -0.053 0.000 1.126 11 G CA 1.896 46.958 45.100 -0.063 0.000 0.778 11 G HN 0.495 8.660 8.290 -0.055 0.092 0.543 12 D N 1.286 121.657 120.400 -0.049 0.000 2.149 12 D HA -0.186 4.433 4.640 -0.035 0.000 0.201 12 D C 1.788 178.060 176.300 -0.047 0.000 0.972 12 D CA 3.184 57.159 54.000 -0.040 0.000 0.835 12 D CB 0.070 40.850 40.800 -0.033 0.000 0.966 12 D HN -0.344 7.918 8.370 -0.050 0.078 0.476 13 R N -0.851 119.613 120.500 -0.060 0.000 2.057 13 R HA -0.199 4.109 4.340 -0.054 0.000 0.229 13 R C 2.747 179.006 176.300 -0.069 0.000 1.136 13 R CA 2.831 58.892 56.100 -0.065 0.000 0.952 13 R CB 0.104 30.355 30.300 -0.081 0.000 0.848 13 R HN -0.432 7.670 8.270 -0.067 0.128 0.430 14 L N -0.592 120.581 121.223 -0.082 0.000 1.989 14 L HA -0.481 3.807 4.340 -0.086 0.000 0.211 14 L C 1.712 178.547 176.870 -0.058 0.000 1.071 14 L CA 3.715 58.507 54.840 -0.081 0.000 0.749 14 L CB -0.506 41.496 42.059 -0.095 0.000 0.890 14 L HN -0.327 7.848 8.230 -0.092 0.000 0.431 15 D N -1.587 118.783 120.400 -0.050 0.000 2.106 15 D HA -0.396 4.223 4.640 -0.035 0.000 0.191 15 D C 2.461 178.739 176.300 -0.036 0.000 0.997 15 D CA 3.942 57.919 54.000 -0.038 0.000 0.834 15 D CB -0.038 40.742 40.800 -0.032 0.000 0.956 15 D HN 0.244 8.455 8.370 -0.053 0.127 0.448 16 E N -0.955 119.222 120.200 -0.038 0.000 2.204 16 E HA -0.308 4.022 4.350 -0.032 0.000 0.195 16 E C 2.713 179.289 176.600 -0.041 0.000 0.990 16 E CA 2.274 58.652 56.400 -0.036 0.000 0.821 16 E CB -0.122 29.556 29.700 -0.036 0.000 0.750 16 E HN -0.696 7.640 8.360 -0.041 0.000 0.477 17 L N 0.257 121.452 121.223 -0.046 0.000 2.027 17 L HA -0.255 4.054 4.340 -0.051 0.000 0.206 17 L C 1.765 178.608 176.870 -0.045 0.000 1.074 17 L CA 2.958 57.768 54.840 -0.050 0.000 0.745 17 L CB -0.307 41.718 42.059 -0.056 0.000 0.898 17 L HN -0.306 7.739 8.230 -0.049 0.155 0.433 18 E N -0.507 119.669 120.200 -0.040 0.000 2.072 18 E HA -0.389 3.942 4.350 -0.032 0.000 0.191 18 E C 2.268 178.849 176.600 -0.030 0.000 0.985 18 E CA 3.173 59.553 56.400 -0.033 0.000 0.801 18 E CB -0.482 29.201 29.700 -0.028 0.000 0.750 18 E HN 0.238 8.573 8.360 -0.042 0.000 0.452 19 K N -1.844 118.537 120.400 -0.030 0.000 2.097 19 K HA -0.281 4.025 4.320 -0.023 0.000 0.206 19 K C 2.447 179.028 176.600 -0.033 0.000 1.049 19 K CA 2.614 58.884 56.287 -0.027 0.000 0.933 19 K CB -0.533 31.952 32.500 -0.026 0.000 0.717 19 K HN -0.170 8.061 8.250 -0.032 0.000 0.442 20 A N -0.121 122.675 122.820 -0.041 0.000 1.877 20 A HA -0.195 4.095 4.320 -0.049 0.000 0.216 20 A C 2.481 180.027 177.584 -0.063 0.000 1.186 20 A CA 2.837 54.842 52.037 -0.053 0.000 0.620 20 A CB -0.688 18.276 19.000 -0.060 0.000 0.822 20 A HN -0.306 7.617 8.150 -0.041 0.203 0.443 21 L N -1.345 119.843 121.223 -0.058 0.000 2.042 21 L HA -0.373 3.918 4.340 -0.081 0.000 0.210 21 L C 2.302 179.150 176.870 -0.036 0.000 1.076 21 L CA 2.342 57.148 54.840 -0.055 0.000 0.749 21 L CB -1.126 40.909 42.059 -0.039 0.000 0.893 21 L HN 0.313 8.335 8.230 -0.052 0.178 0.432 22 E N -3.362 116.822 120.200 -0.027 0.000 2.187 22 E HA -0.356 3.988 4.350 -0.009 0.000 0.199 22 E C 2.134 178.727 176.600 -0.013 0.000 1.004 22 E CA 2.859 59.249 56.400 -0.015 0.000 0.813 22 E CB -0.532 29.160 29.700 -0.015 0.000 0.736 22 E HN 0.482 8.628 8.360 -0.029 0.197 0.468 23 A N -2.082 120.723 122.820 -0.024 0.000 1.874 23 A HA -0.108 4.206 4.320 -0.009 0.000 0.214 23 A C 1.209 178.784 177.584 -0.016 0.000 1.189 23 A CA 2.082 54.107 52.037 -0.021 0.000 0.615 23 A CB 0.301 19.281 19.000 -0.033 0.000 0.830 23 A HN -0.388 7.577 8.150 -0.035 0.164 0.443 24 L N -2.509 118.682 121.223 -0.053 0.000 2.645 24 L HA 0.047 4.393 4.340 0.010 0.000 0.235 24 L C 0.084 176.993 176.870 0.065 0.000 1.150 24 L CA -0.370 54.438 54.840 -0.053 0.000 0.911 24 L CB -0.186 41.666 42.059 -0.344 0.000 1.077 24 L HN -0.516 7.589 8.230 -0.075 0.080 0.438 25 S N 0.473 116.196 115.700 0.037 0.000 2.965 25 S HA -0.277 4.214 4.470 0.036 0.000 0.322 25 S C 0.098 174.739 174.600 0.068 0.000 1.010 25 S CA 0.798 59.024 58.200 0.043 0.000 1.797 25 S CB -1.421 61.793 63.200 0.023 0.000 1.410 25 S HN -0.347 7.759 8.310 0.014 0.212 0.640 26 A N 2.869 125.747 122.820 0.097 0.000 2.799 26 A HA -0.374 3.997 4.320 0.084 0.000 0.287 26 A C 0.215 177.841 177.584 0.071 0.000 1.484 26 A CA 1.266 53.350 52.037 0.078 0.000 0.813 26 A CB -1.458 17.564 19.000 0.037 0.000 1.009 26 A HN 0.201 8.408 8.150 0.107 0.007 0.545 27 E N -2.409 117.884 120.200 0.156 0.000 2.118 27 E HA -0.214 4.178 4.350 0.070 0.000 0.195 27 E C 0.472 177.065 176.600 -0.011 0.000 0.992 27 E CA 2.196 58.666 56.400 0.116 0.000 0.804 27 E CB 0.308 30.146 29.700 0.231 0.000 0.741 27 E HN -0.257 8.112 8.360 0.263 0.148 0.458 28 D N -3.381 116.900 120.400 -0.199 0.000 3.671 28 D HA 0.030 4.578 4.640 -0.152 0.000 0.291 28 D C -0.897 175.174 176.300 -0.381 0.000 1.373 28 D CA 0.185 54.011 54.000 -0.291 0.000 0.753 28 D CB -0.364 40.260 40.800 -0.293 0.000 1.338 28 D HN -0.442 7.776 8.370 -0.233 0.013 0.690 29 G N -0.227 108.439 108.800 -0.224 0.000 2.314 29 G HA2 -0.363 3.554 3.960 -0.071 0.000 0.292 29 G HA3 -0.363 3.523 3.960 -0.122 0.000 0.292 29 G C 0.781 175.585 174.900 -0.160 0.000 1.059 29 G CA 0.637 45.651 45.100 -0.144 0.000 0.982 29 G HN 0.066 8.271 8.290 -0.142 0.000 0.505 30 H N 0.647 119.716 119.070 -0.001 0.000 3.109 30 H HA -0.024 4.531 4.556 -0.002 0.000 0.298 30 H C 0.028 175.355 175.328 -0.002 0.000 1.248 30 H CA -1.322 54.725 56.048 -0.002 0.000 1.204 30 H CB -2.131 27.629 29.762 -0.003 0.000 1.367 30 H HN 0.263 8.510 8.280 -0.056 0.000 0.592 31 D N 0.981 121.420 120.400 0.065 0.000 2.311 31 D HA -0.256 4.412 4.640 0.046 0.000 0.212 31 D C 1.109 177.439 176.300 0.049 0.000 0.972 31 D CA 3.305 57.332 54.000 0.045 0.000 0.887 31 D CB -0.654 40.157 40.800 0.019 0.000 0.915 31 D HN 0.118 8.370 8.370 0.019 0.130 0.497 32 D N -0.323 120.116 120.400 0.066 0.000 2.219 32 D HA -0.185 4.477 4.640 0.038 0.000 0.205 32 D C 1.970 178.298 176.300 0.046 0.000 0.970 32 D CA 3.250 57.282 54.000 0.054 0.000 0.851 32 D CB -0.210 40.629 40.800 0.066 0.000 0.943 32 D HN -0.115 8.244 8.370 0.084 0.061 0.488 33 V N 0.087 120.036 119.914 0.059 0.000 2.307 33 V HA -0.433 3.692 4.120 0.007 0.000 0.245 33 V C 1.810 177.914 176.094 0.017 0.000 1.045 33 V CA 4.864 67.178 62.300 0.025 0.000 1.024 33 V CB -0.129 31.704 31.823 0.016 0.000 0.651 33 V HN 0.092 8.186 8.190 0.098 0.154 0.449 34 G N -2.587 106.229 108.800 0.028 0.000 2.422 34 G HA2 -0.337 3.631 3.960 0.014 0.000 0.218 34 G HA3 -0.337 3.637 3.960 0.023 0.000 0.218 34 G C 0.760 175.671 174.900 0.019 0.000 1.140 34 G CA 2.076 47.188 45.100 0.020 0.000 0.775 34 G HN -0.424 7.891 8.290 0.042 0.000 0.545 35 Q N 1.314 121.126 119.800 0.021 0.000 2.124 35 Q HA -0.327 4.025 4.340 0.019 0.000 0.202 35 Q C 2.256 178.266 176.000 0.017 0.000 0.977 35 Q CA 2.714 58.529 55.803 0.019 0.000 0.850 35 Q CB -0.363 28.387 28.738 0.020 0.000 0.901 35 Q HN -0.147 8.032 8.270 0.026 0.106 0.429 36 R N -0.192 120.316 120.500 0.013 0.000 2.062 36 R HA -0.172 4.173 4.340 0.010 0.000 0.229 36 R C 2.425 178.727 176.300 0.004 0.000 1.128 36 R CA 1.713 57.817 56.100 0.007 0.000 0.960 36 R CB -0.549 29.751 30.300 -0.000 0.000 0.855 36 R HN -0.465 7.706 8.270 0.014 0.107 0.432 37 L N -0.298 120.926 121.223 0.000 0.000 2.043 37 L HA -0.426 3.904 4.340 -0.017 0.000 0.212 37 L C 2.246 179.122 176.870 0.010 0.000 1.075 37 L CA 3.549 58.387 54.840 -0.004 0.000 0.752 37 L CB -0.397 41.660 42.059 -0.003 0.000 0.891 37 L HN 0.533 8.597 8.230 0.002 0.167 0.432 38 E N -1.034 119.177 120.200 0.019 0.000 2.028 38 E HA -0.323 4.048 4.350 0.034 0.000 0.190 38 E C 2.207 178.830 176.600 0.039 0.000 0.984 38 E CA 3.148 59.566 56.400 0.030 0.000 0.800 38 E CB 0.042 29.757 29.700 0.026 0.000 0.758 38 E HN 0.446 8.694 8.360 0.016 0.123 0.448 39 S N 1.396 117.115 115.700 0.032 0.000 2.380 39 S HA -0.395 4.098 4.470 0.039 0.000 0.229 39 S C 2.346 176.977 174.600 0.052 0.000 1.043 39 S CA 3.735 61.957 58.200 0.037 0.000 1.038 39 S CB -0.199 63.017 63.200 0.027 0.000 0.872 39 S HN -0.286 7.933 8.310 0.025 0.105 0.456 40 L N 0.172 121.419 121.223 0.040 0.000 1.990 40 L HA -0.417 3.950 4.340 0.046 0.000 0.213 40 L C 2.032 178.972 176.870 0.116 0.000 1.072 40 L CA 3.096 57.962 54.840 0.043 0.000 0.755 40 L CB -0.378 41.672 42.059 -0.015 0.000 0.889 40 L HN 0.275 8.515 8.230 0.024 0.005 0.432 41 L N -1.983 119.308 121.223 0.113 0.000 1.988 41 L HA -0.407 4.134 4.340 0.336 0.000 0.207 41 L C 2.396 179.380 176.870 0.189 0.000 1.071 41 L CA 2.992 57.954 54.840 0.203 0.000 0.744 41 L CB -0.363 41.779 42.059 0.139 0.000 0.893 41 L HN -0.757 7.447 8.230 0.067 0.067 0.433 42 R N -2.156 118.410 120.500 0.110 0.000 2.185 42 R HA -0.346 4.034 4.340 0.068 0.000 0.247 42 R C 3.030 179.378 176.300 0.081 0.000 1.159 42 R CA 2.713 58.859 56.100 0.077 0.000 0.988 42 R CB -0.942 29.389 30.300 0.052 0.000 0.871 42 R HN 0.468 8.688 8.270 0.089 0.104 0.458 43 R N -1.925 118.644 120.500 0.115 0.000 2.140 43 R HA -0.027 4.357 4.340 0.074 0.000 0.213 43 R C 1.890 178.296 176.300 0.176 0.000 1.059 43 R CA 1.301 57.471 56.100 0.117 0.000 1.000 43 R CB -0.474 29.894 30.300 0.112 0.000 0.910 43 R HN -0.346 7.864 8.270 0.127 0.136 0.455 44 W N 1.573 122.873 121.300 0.000 0.000 2.418 44 W HA -0.249 4.411 4.660 0.000 0.000 0.319 44 W C 0.845 177.364 176.519 0.000 0.000 1.183 44 W CA 2.700 60.045 57.345 0.000 0.000 1.327 44 W CB 0.278 29.738 29.460 0.000 0.000 1.163 44 W HN 0.182 8.333 8.180 0.343 0.235 0.479 45 N N -1.621 117.083 118.700 0.007 0.000 2.149 45 N HA -0.430 4.152 4.740 -0.262 0.000 0.188 45 N C 2.283 177.709 175.510 -0.140 0.000 1.019 45 N CA 3.699 56.676 53.050 -0.121 0.000 0.857 45 N CB -0.569 37.926 38.487 0.015 0.000 0.997 45 N HN 0.527 8.922 8.380 0.231 0.124 0.426 46 S N 0.764 116.422 115.700 -0.069 0.000 2.356 46 S HA -0.314 4.123 4.470 -0.054 0.000 0.223 46 S C 1.838 176.376 174.600 -0.104 0.000 1.032 46 S CA 3.248 61.412 58.200 -0.061 0.000 1.005 46 S CB -0.079 63.111 63.200 -0.017 0.000 0.867 46 S HN -0.580 7.706 8.310 -0.012 0.017 0.449 47 R N -0.264 120.153 120.500 -0.138 0.000 2.096 47 R HA -0.286 3.992 4.340 -0.105 0.000 0.235 47 R C 2.281 178.441 176.300 -0.233 0.000 1.127 47 R CA 2.770 58.771 56.100 -0.165 0.000 0.968 47 R CB -0.120 30.078 30.300 -0.169 0.000 0.861 47 R HN -0.705 7.494 8.270 -0.118 0.000 0.440 48 R N -1.445 118.848 120.500 -0.344 0.000 2.094 48 R HA -0.315 3.815 4.340 -0.349 0.000 0.239 48 R C 1.958 178.148 176.300 -0.182 0.000 1.137 48 R CA 2.739 58.645 56.100 -0.323 0.000 0.943 48 R CB -0.312 29.766 30.300 -0.370 0.000 0.850 48 R HN -0.496 7.428 8.270 -0.406 0.102 0.433 49 A N -2.048 120.687 122.820 -0.142 0.000 1.940 49 A HA -0.243 4.027 4.320 -0.083 0.000 0.219 49 A C -0.217 177.321 177.584 -0.078 0.000 1.176 49 A CA 1.734 53.716 52.037 -0.091 0.000 0.631 49 A CB -0.120 18.839 19.000 -0.069 0.000 0.814 49 A HN -0.409 7.648 8.150 -0.155 0.000 0.446 50 D N -0.931 119.418 120.400 -0.085 0.000 2.482 50 D HA -0.198 4.412 4.640 -0.051 0.000 0.244 50 D C -1.694 174.567 176.300 -0.065 0.000 1.242 50 D CA 0.750 54.711 54.000 -0.065 0.000 1.097 50 D CB -0.992 39.771 40.800 -0.062 0.000 1.109 50 D HN -0.669 7.516 8.370 -0.103 0.123 0.510 51 A N 5.120 127.908 122.820 -0.054 0.000 2.532 51 A HA 0.221 4.515 4.320 -0.043 0.000 0.296 51 A C -2.809 174.753 177.584 -0.036 0.000 1.058 51 A CA -1.489 50.520 52.037 -0.047 0.000 0.729 51 A CB 1.320 20.285 19.000 -0.058 0.000 1.285 51 A HN -0.441 7.662 8.150 -0.049 0.018 0.396 52 P HA 0.105 4.513 4.420 -0.021 0.000 0.268 52 P C -0.373 176.914 177.300 -0.021 0.000 1.204 52 P CA -0.727 62.360 63.100 -0.022 0.000 0.768 52 P CB 0.504 32.193 31.700 -0.018 0.000 0.842 53 S N 1.954 117.642 115.700 -0.019 0.000 2.558 53 S HA -0.134 4.324 4.470 -0.019 0.000 0.288 53 S C -0.194 174.397 174.600 -0.015 0.000 1.318 53 S CA 0.993 59.183 58.200 -0.017 0.000 1.056 53 S CB 0.834 64.025 63.200 -0.015 0.000 0.853 53 S HN 0.130 8.430 8.310 -0.018 0.000 0.505 54 T N 1.813 116.359 114.554 -0.014 0.000 3.647 54 T HA 0.011 4.355 4.350 -0.010 0.000 0.301 54 T C -0.106 174.588 174.700 -0.011 0.000 0.876 54 T CA 0.745 62.838 62.100 -0.012 0.000 1.051 54 T CB 0.067 68.928 68.868 -0.012 0.000 1.154 54 T HN 0.271 8.502 8.240 -0.015 0.000 0.547 55 S N 0.729 116.422 115.700 -0.012 0.000 3.324 55 S HA -0.023 4.442 4.470 -0.009 0.000 0.229 55 S C -1.482 173.111 174.600 -0.012 0.000 1.043 55 S CA 0.977 59.171 58.200 -0.010 0.000 1.107 55 S CB 0.696 63.891 63.200 -0.009 0.000 1.057 55 S HN 0.028 8.329 8.310 -0.014 0.000 0.418 56 A N 2.870 125.681 122.820 -0.015 0.000 2.745 56 A HA -0.216 4.091 4.320 -0.021 0.000 0.296 56 A C -0.649 176.927 177.584 -0.013 0.000 1.500 56 A CA 0.290 52.316 52.037 -0.018 0.000 0.766 56 A CB -0.793 18.195 19.000 -0.020 0.000 1.030 56 A HN 0.095 8.235 8.150 -0.016 0.000 0.489 57 I N -1.664 118.899 120.570 -0.010 0.000 2.683 57 I HA -0.148 4.018 4.170 -0.006 0.000 0.286 57 I C 0.717 176.830 176.117 -0.006 0.000 1.175 57 I CA -0.265 61.031 61.300 -0.007 0.000 1.429 57 I CB -0.413 37.584 38.000 -0.005 0.000 1.371 57 I HN -0.301 7.898 8.210 -0.011 0.005 0.569 58 S N 6.891 122.589 115.700 -0.004 0.000 2.549 58 S HA -0.040 4.428 4.470 -0.003 0.000 0.286 58 S C -0.388 174.213 174.600 0.002 0.000 1.314 58 S CA 0.377 58.576 58.200 -0.002 0.000 1.062 58 S CB 0.553 63.753 63.200 -0.000 0.000 0.865 58 S HN -0.063 8.244 8.310 -0.004 0.000 0.498 59 E N 3.066 123.269 120.200 0.004 0.000 2.415 59 E HA -0.158 4.197 4.350 0.008 0.000 0.263 59 E C -0.025 176.580 176.600 0.009 0.000 0.995 59 E CA -0.007 56.398 56.400 0.009 0.000 0.915 59 E CB 0.636 30.346 29.700 0.015 0.000 0.951 59 E HN 0.028 8.390 8.360 0.004 0.000 0.449 60 D N 0.000 120.405 120.400 0.009 0.000 6.856 60 D HA 0.000 4.644 4.640 0.007 0.000 0.175 60 D CA 0.000 54.005 54.000 0.008 0.000 0.868 60 D CB 0.000 40.805 40.800 0.008 0.000 0.688 60 D HN 0.000 8.375 8.370 0.009 0.000 0.683