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 2crn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSP SLLEPLLAMG FPVHTALKAL AATGRKTAEE ALAWLHDHCN DATA SEQUENCE DPSLDDPISG PSSG 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 1.803 117.499 115.700 -0.006 0.000 2.930 2 S HA 0.090 4.556 4.470 -0.007 0.000 0.257 2 S C -0.121 174.475 174.600 -0.007 0.000 1.208 2 S CA -0.176 58.020 58.200 -0.006 0.000 1.233 2 S CB -0.508 62.689 63.200 -0.005 0.000 0.900 2 S HN 0.101 8.408 8.310 -0.005 0.000 0.472 3 S N 1.875 117.571 115.700 -0.008 0.000 2.584 3 S HA 0.065 4.531 4.470 -0.007 0.000 0.270 3 S C 0.135 174.729 174.600 -0.009 0.000 1.346 3 S CA 0.166 58.362 58.200 -0.008 0.000 1.018 3 S CB 0.941 64.136 63.200 -0.009 0.000 0.899 3 S HN -0.648 7.537 8.310 -0.008 0.121 0.542 4 G N -0.831 107.964 108.800 -0.009 0.000 2.452 4 G HA2 0.209 4.163 3.960 -0.011 0.000 0.324 4 G HA3 0.209 4.164 3.960 -0.009 0.000 0.324 4 G C -0.992 173.901 174.900 -0.012 0.000 1.214 4 G CA -0.663 44.431 45.100 -0.010 0.000 0.947 4 G HN 0.078 8.363 8.290 -0.009 0.000 0.478 5 S N -0.081 115.610 115.700 -0.014 0.000 3.491 5 S HA -0.330 4.128 4.470 -0.019 0.000 0.371 5 S C 0.029 174.620 174.600 -0.016 0.000 0.980 5 S CA 0.163 58.353 58.200 -0.016 0.000 1.204 5 S CB -0.850 62.342 63.200 -0.014 0.000 0.915 5 S HN 0.260 8.562 8.310 -0.015 0.000 0.482 6 S N 1.391 117.082 115.700 -0.016 0.000 2.592 6 S HA 0.044 4.506 4.470 -0.013 0.000 0.305 6 S C -0.062 174.527 174.600 -0.017 0.000 1.118 6 S CA 0.726 58.917 58.200 -0.015 0.000 1.075 6 S CB -0.410 62.782 63.200 -0.013 0.000 1.107 6 S HN -0.044 8.251 8.310 -0.016 0.006 0.503 7 G N 3.236 112.025 108.800 -0.018 0.000 4.677 7 G HA2 0.223 4.171 3.960 -0.020 0.000 0.225 7 G HA3 0.223 4.167 3.960 -0.025 0.000 0.225 7 G C -0.685 174.203 174.900 -0.020 0.000 0.876 7 G CA 0.567 45.654 45.100 -0.021 0.000 0.652 7 G HN 0.020 8.300 8.290 -0.017 0.000 0.481 8 S N -0.575 115.115 115.700 -0.017 0.000 2.427 8 S HA 0.151 4.611 4.470 -0.017 0.000 0.224 8 S C 0.424 175.015 174.600 -0.015 0.000 1.047 8 S CA -0.563 57.628 58.200 -0.015 0.000 0.953 8 S CB 0.388 63.581 63.200 -0.012 0.000 0.824 8 S HN -0.177 8.124 8.310 -0.015 0.000 0.502 9 S N 3.198 118.890 115.700 -0.014 0.000 2.564 9 S HA 0.162 4.625 4.470 -0.012 0.000 0.278 9 S C -1.828 172.764 174.600 -0.015 0.000 1.333 9 S CA -0.765 57.428 58.200 -0.013 0.000 1.048 9 S CB 0.106 63.300 63.200 -0.011 0.000 0.900 9 S HN -0.406 7.896 8.310 -0.013 0.000 0.505 10 P HA 0.091 4.501 4.420 -0.017 0.000 0.269 10 P C -1.729 175.564 177.300 -0.011 0.000 1.252 10 P CA 0.040 63.132 63.100 -0.013 0.000 0.780 10 P CB 0.478 32.172 31.700 -0.011 0.000 0.829 11 S N 4.956 120.648 115.700 -0.014 0.000 3.393 11 S HA -0.017 4.447 4.470 -0.009 0.000 0.209 11 S C 0.340 174.933 174.600 -0.012 0.000 0.897 11 S CA 0.795 58.987 58.200 -0.013 0.000 0.825 11 S CB 1.343 64.533 63.200 -0.016 0.000 0.898 11 S HN 0.194 8.493 8.310 -0.018 0.000 0.615 12 L N 0.564 121.775 121.223 -0.020 0.000 2.313 12 L HA -0.036 4.295 4.340 -0.015 0.000 0.214 12 L C 0.879 177.739 176.870 -0.015 0.000 1.119 12 L CA 1.372 56.199 54.840 -0.022 0.000 0.809 12 L CB -0.635 41.401 42.059 -0.038 0.000 0.933 12 L HN 0.262 8.478 8.230 -0.025 0.000 0.449 13 L N -1.696 119.518 121.223 -0.016 0.000 2.156 13 L HA -0.287 4.049 4.340 -0.005 0.000 0.208 13 L C 1.968 178.846 176.870 0.014 0.000 1.095 13 L CA 2.727 57.563 54.840 -0.006 0.000 0.770 13 L CB -1.199 40.850 42.059 -0.018 0.000 0.914 13 L HN -0.089 8.093 8.230 -0.020 0.037 0.439 14 E N -1.292 118.913 120.200 0.009 0.000 2.068 14 E HA -0.281 4.076 4.350 0.012 0.000 0.207 14 E C -0.069 176.551 176.600 0.033 0.000 1.032 14 E CA 5.037 61.446 56.400 0.015 0.000 0.839 14 E CB -1.952 27.753 29.700 0.009 0.000 0.758 14 E HN 0.533 8.875 8.360 0.000 0.019 0.457 15 P HA -0.102 4.354 4.420 0.059 0.000 0.217 15 P C 1.220 178.588 177.300 0.114 0.000 1.151 15 P CA 2.449 65.586 63.100 0.062 0.000 0.828 15 P CB -0.316 31.413 31.700 0.047 0.000 0.788 16 L N -4.127 117.159 121.223 0.105 0.000 2.465 16 L HA -0.232 4.272 4.340 0.273 0.000 0.224 16 L C 1.398 178.417 176.870 0.248 0.000 1.145 16 L CA 1.816 56.765 54.840 0.182 0.000 0.834 16 L CB -0.554 41.538 42.059 0.055 0.000 0.944 16 L HN -0.930 7.271 8.230 0.060 0.065 0.451 17 L N -2.104 119.195 121.223 0.128 0.000 2.269 17 L HA 0.254 4.891 4.340 0.098 -0.238 0.200 17 L C 3.008 179.909 176.870 0.051 0.000 1.069 17 L CA 1.418 56.306 54.840 0.081 0.000 0.804 17 L CB 0.434 42.511 42.059 0.031 0.000 0.987 17 L HN 0.100 8.139 8.230 0.091 0.245 0.468 18 A N -0.146 122.703 122.820 0.049 0.000 2.070 18 A HA -0.220 4.104 4.320 0.006 0.000 0.220 18 A C 1.523 179.113 177.584 0.010 0.000 1.159 18 A CA 2.652 54.703 52.037 0.023 0.000 0.656 18 A CB -0.589 18.427 19.000 0.027 0.000 0.800 18 A HN 0.050 8.234 8.150 0.058 0.000 0.453 19 M N -4.578 115.050 119.600 0.046 0.000 2.394 19 M HA -0.153 4.323 4.480 -0.007 0.000 0.264 19 M C 0.967 177.098 176.300 -0.281 0.000 1.073 19 M CA 0.851 56.140 55.300 -0.017 0.000 1.111 19 M CB 0.405 33.149 32.600 0.240 0.000 1.401 19 M HN -0.573 7.744 8.290 0.116 0.043 0.448 20 G N -1.974 106.676 108.800 -0.250 0.000 2.545 20 G HA2 -0.238 3.619 3.960 -0.172 0.000 0.195 20 G HA3 -0.238 3.462 3.960 -0.432 0.000 0.195 20 G C -0.505 174.229 174.900 -0.277 0.000 1.009 20 G CA -0.261 44.650 45.100 -0.315 0.000 0.703 20 G HN -0.397 7.691 8.290 -0.083 0.152 0.479 21 F N 2.635 122.599 119.950 0.023 0.000 2.563 21 F HA 0.116 4.667 4.527 0.041 0.000 0.363 21 F C -1.107 174.691 175.800 -0.003 0.000 1.123 21 F CA -2.987 55.029 58.000 0.028 0.000 1.307 21 F CB -0.792 38.234 39.000 0.044 0.000 1.115 21 F HN -0.592 7.343 8.300 -0.610 0.000 0.592 22 P HA -0.015 4.372 4.420 -0.055 0.000 0.306 22 P C -0.292 176.935 177.300 -0.122 0.000 1.301 22 P CA -0.323 62.753 63.100 -0.041 0.000 0.744 22 P CB 0.883 32.536 31.700 -0.079 0.000 1.400 23 V N -1.296 118.397 119.914 -0.369 0.000 2.341 23 V HA -0.247 3.798 4.120 -0.125 0.000 0.240 23 V C 1.643 177.620 176.094 -0.195 0.000 1.035 23 V CA 2.945 65.096 62.300 -0.249 0.000 1.033 23 V CB -0.591 31.098 31.823 -0.223 0.000 0.678 23 V HN 0.104 7.924 8.190 -0.617 0.000 0.464 24 H N -1.455 117.625 119.070 0.017 0.000 2.394 24 H HA -0.340 4.211 4.556 -0.009 0.000 0.297 24 H C 2.380 177.709 175.328 0.003 0.000 1.113 24 H CA 3.425 59.477 56.048 0.007 0.000 1.277 24 H CB -0.888 28.886 29.762 0.020 0.000 1.370 24 H HN 0.155 7.783 8.280 -1.087 0.000 0.506 25 T N 1.755 116.477 114.554 0.279 0.000 2.698 25 T HA -0.261 4.205 4.350 0.193 0.000 0.260 25 T C 1.143 175.863 174.700 0.034 0.000 1.044 25 T CA 3.587 65.808 62.100 0.201 0.000 1.149 25 T CB -0.823 68.216 68.868 0.286 0.000 0.864 25 T HN -0.285 8.114 8.240 0.292 0.015 0.419 26 A N 1.366 124.195 122.820 0.016 0.000 1.986 26 A HA -0.254 4.001 4.320 -0.109 0.000 0.220 26 A C 2.363 179.869 177.584 -0.130 0.000 1.171 26 A CA 2.813 54.813 52.037 -0.062 0.000 0.640 26 A CB -0.921 18.073 19.000 -0.011 0.000 0.811 26 A HN -0.652 7.532 8.150 0.057 0.000 0.451 27 L N -3.426 117.732 121.223 -0.108 0.000 2.056 27 L HA -0.426 3.832 4.340 -0.136 0.000 0.207 27 L C 2.041 178.766 176.870 -0.242 0.000 1.078 27 L CA 3.198 57.956 54.840 -0.138 0.000 0.749 27 L CB -0.530 41.480 42.059 -0.081 0.000 0.901 27 L HN 0.437 8.605 8.230 -0.063 0.024 0.433 28 K N -0.598 119.639 120.400 -0.272 0.000 2.009 28 K HA -0.427 3.668 4.320 -0.374 0.000 0.210 28 K C 2.319 178.297 176.600 -1.037 0.000 1.049 28 K CA 3.440 59.434 56.287 -0.488 0.000 0.929 28 K CB -0.378 31.924 32.500 -0.329 0.000 0.714 28 K HN -0.677 7.391 8.250 -0.159 0.086 0.440 29 A N -1.100 121.076 122.820 -1.075 0.000 1.933 29 A HA -0.290 2.492 4.320 -2.563 0.000 0.218 29 A C 1.938 179.088 177.584 -0.723 0.000 1.175 29 A CA 3.123 54.435 52.037 -1.209 0.000 0.628 29 A CB -0.691 18.095 19.000 -0.357 0.000 0.814 29 A HN -0.410 7.356 8.150 -0.639 0.000 0.444 30 L N -0.545 120.411 121.223 -0.445 0.000 1.976 30 L HA -0.317 3.886 4.340 -0.229 0.000 0.209 30 L C 2.817 179.514 176.870 -0.288 0.000 1.071 30 L CA 3.002 57.673 54.840 -0.283 0.000 0.746 30 L CB -0.190 41.755 42.059 -0.190 0.000 0.890 30 L HN -0.451 7.449 8.230 -0.403 0.088 0.432 31 A N -2.112 120.525 122.820 -0.304 0.000 2.024 31 A HA -0.330 3.887 4.320 -0.172 0.000 0.220 31 A C 1.975 179.394 177.584 -0.275 0.000 1.164 31 A CA 2.806 54.699 52.037 -0.240 0.000 0.643 31 A CB -0.921 17.956 19.000 -0.205 0.000 0.806 31 A HN 0.207 8.166 8.150 -0.318 0.000 0.451 32 A N -1.872 120.659 122.820 -0.481 0.000 1.872 32 A HA -0.159 4.011 4.320 -0.249 0.000 0.214 32 A C 1.805 179.247 177.584 -0.236 0.000 1.187 32 A CA 2.402 54.163 52.037 -0.460 0.000 0.614 32 A CB -0.227 18.068 19.000 -1.176 0.000 0.826 32 A HN -0.129 7.499 8.150 -0.664 0.124 0.442 33 T N -5.053 109.344 114.554 -0.261 0.000 2.951 33 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 33 T C 0.942 175.600 174.700 -0.070 0.000 1.073 33 T CA 1.769 63.816 62.100 -0.088 0.000 1.134 33 T CB 1.126 69.954 68.868 -0.068 0.000 0.884 33 T HN -0.058 7.933 8.240 -0.415 0.000 0.479 34 G N 0.831 109.568 108.800 -0.105 0.000 2.173 34 G HA2 -0.422 3.491 3.960 -0.078 0.000 0.174 34 G HA3 -0.422 3.509 3.960 -0.049 0.000 0.174 34 G C -0.840 174.019 174.900 -0.067 0.000 1.025 34 G CA -0.382 44.675 45.100 -0.073 0.000 0.706 34 G HN -0.037 8.033 8.290 -0.159 0.125 0.499 35 R N -3.317 117.131 120.500 -0.088 0.000 3.387 35 R HA -0.545 3.746 4.340 -0.082 0.000 0.254 35 R C -0.452 175.819 176.300 -0.048 0.000 1.006 35 R CA 1.364 57.422 56.100 -0.071 0.000 0.677 35 R CB -2.214 28.047 30.300 -0.064 0.000 1.063 35 R HN 0.333 8.418 8.270 -0.120 0.114 0.453 36 K N -2.787 117.587 120.400 -0.043 0.000 2.067 36 K HA -0.069 4.237 4.320 -0.024 0.000 0.203 36 K C 0.689 177.275 176.600 -0.022 0.000 1.048 36 K CA 1.748 58.019 56.287 -0.026 0.000 0.954 36 K CB 1.177 33.666 32.500 -0.018 0.000 0.737 36 K HN -0.215 7.997 8.250 -0.052 0.007 0.444 37 T N -6.152 108.387 114.554 -0.024 0.000 2.831 37 T HA 0.024 4.364 4.350 -0.017 0.000 0.333 37 T C -1.096 173.593 174.700 -0.019 0.000 1.684 37 T CA -0.539 61.551 62.100 -0.017 0.000 1.049 37 T CB 1.063 69.927 68.868 -0.008 0.000 1.518 37 T HN -0.864 7.357 8.240 -0.031 0.000 0.491 38 A N 4.119 126.932 122.820 -0.011 0.000 1.892 38 A HA -0.257 4.051 4.320 -0.020 0.000 0.218 38 A C 1.754 179.337 177.584 -0.002 0.000 1.188 38 A CA 2.938 54.971 52.037 -0.007 0.000 0.631 38 A CB -0.056 18.951 19.000 0.012 0.000 0.822 38 A HN 0.556 8.702 8.150 -0.007 0.000 0.447 39 E N -2.662 117.543 120.200 0.007 0.000 2.070 39 E HA -0.432 3.930 4.350 0.020 0.000 0.197 39 E C 2.077 178.682 176.600 0.009 0.000 1.004 39 E CA 3.224 59.630 56.400 0.011 0.000 0.805 39 E CB -0.663 29.042 29.700 0.008 0.000 0.744 39 E HN -0.128 8.236 8.360 0.007 0.000 0.451 40 E N -1.504 118.700 120.200 0.006 0.000 2.086 40 E HA -0.326 4.043 4.350 0.031 0.000 0.200 40 E C 2.071 178.692 176.600 0.035 0.000 1.012 40 E CA 2.973 59.385 56.400 0.019 0.000 0.812 40 E CB -0.631 29.071 29.700 0.003 0.000 0.743 40 E HN 0.367 8.727 8.360 0.001 0.000 0.453 41 A N -1.509 121.305 122.820 -0.011 0.000 1.917 41 A HA -0.240 4.054 4.320 -0.042 0.000 0.219 41 A C 2.156 179.748 177.584 0.013 0.000 1.182 41 A CA 2.981 54.996 52.037 -0.036 0.000 0.633 41 A CB -0.822 18.111 19.000 -0.112 0.000 0.819 41 A HN -0.532 7.601 8.150 -0.028 0.000 0.448 42 L N -1.731 119.485 121.223 -0.012 0.000 2.083 42 L HA -0.360 3.934 4.340 -0.077 0.000 0.209 42 L C 2.406 179.364 176.870 0.146 0.000 1.083 42 L CA 2.762 57.624 54.840 0.037 0.000 0.752 42 L CB -1.390 40.707 42.059 0.064 0.000 0.899 42 L HN -0.451 7.673 8.230 -0.014 0.097 0.433 43 A N -2.341 120.537 122.820 0.097 0.000 2.015 43 A HA -0.211 4.138 4.320 0.049 0.000 0.219 43 A C 1.441 179.130 177.584 0.175 0.000 1.163 43 A CA 2.866 54.962 52.037 0.098 0.000 0.646 43 A CB -0.658 18.383 19.000 0.067 0.000 0.806 43 A HN -0.285 7.800 8.150 0.068 0.106 0.448 44 W N -1.523 119.782 121.300 0.009 0.000 2.640 44 W HA -0.215 4.506 4.660 0.102 0.000 0.268 44 W C 1.041 177.577 176.519 0.028 0.000 1.263 44 W CA 2.975 60.330 57.345 0.016 0.000 1.344 44 W CB 0.705 30.105 29.460 -0.100 0.000 1.093 44 W HN -0.859 7.360 8.180 0.299 0.141 0.603 45 L N -0.757 120.651 121.223 0.308 0.000 2.131 45 L HA -0.468 3.974 4.340 0.170 0.000 0.206 45 L C 2.082 178.963 176.870 0.019 0.000 1.087 45 L CA 3.316 58.242 54.840 0.142 0.000 0.767 45 L CB -0.379 41.645 42.059 -0.058 0.000 0.917 45 L HN 0.124 8.432 8.230 0.293 0.098 0.441 46 H N -2.265 116.807 119.070 0.003 0.000 2.491 46 H HA -0.159 4.424 4.556 0.044 0.000 0.290 46 H C 1.260 176.563 175.328 -0.042 0.000 1.050 46 H CA 3.467 59.523 56.048 0.012 0.000 1.309 46 H CB 0.112 29.892 29.762 0.031 0.000 1.392 46 H HN -0.011 8.448 8.280 0.297 0.000 0.554 47 D N -4.082 116.324 120.400 0.010 0.000 2.301 47 D HA 0.042 4.642 4.640 -0.065 0.000 0.206 47 D C 0.336 176.479 176.300 -0.261 0.000 0.979 47 D CA 1.755 55.693 54.000 -0.104 0.000 0.874 47 D CB 0.868 41.604 40.800 -0.106 0.000 0.968 47 D HN -0.485 7.760 8.370 0.021 0.138 0.510 48 H N -0.724 118.048 119.070 -0.497 0.000 2.337 48 H HA 0.184 4.444 4.556 -0.493 0.000 0.311 48 H C 1.462 176.616 175.328 -0.290 0.000 1.054 48 H CA 2.252 57.951 56.048 -0.582 0.000 1.385 48 H CB 2.135 31.139 29.762 -1.264 0.000 1.437 48 H HN -0.451 7.583 8.280 -0.237 0.104 0.553 49 C N -3.200 116.059 119.300 -0.070 0.000 2.397 49 C HA -0.328 4.148 4.460 0.027 0.000 0.279 49 C C 0.026 174.992 174.990 -0.041 0.000 1.206 49 C CA 1.533 60.541 59.018 -0.016 0.000 1.818 49 C CB 0.271 28.008 27.740 -0.005 0.000 2.087 49 C HN -0.086 7.986 8.230 -0.080 0.110 0.488 50 N N 1.938 120.594 118.700 -0.073 0.000 3.034 50 N HA 0.072 4.785 4.740 -0.046 0.000 0.265 50 N C -1.707 173.749 175.510 -0.090 0.000 1.166 50 N CA 0.476 53.486 53.050 -0.067 0.000 1.081 50 N CB -1.253 37.199 38.487 -0.058 0.000 1.378 50 N HN -0.158 8.124 8.380 -0.094 0.042 0.520 51 D N 0.637 120.994 120.400 -0.072 0.000 2.745 51 D HA 0.212 4.806 4.640 -0.077 0.000 0.221 51 D C -1.191 175.083 176.300 -0.044 0.000 1.237 51 D CA -0.686 53.268 54.000 -0.077 0.000 0.781 51 D CB 3.348 44.075 40.800 -0.123 0.000 1.575 51 D HN -0.720 7.585 8.370 -0.050 0.035 0.482 52 P HA 0.015 4.424 4.420 -0.018 0.000 0.230 52 P C -0.425 176.866 177.300 -0.016 0.000 1.158 52 P CA 0.904 63.990 63.100 -0.023 0.000 0.769 52 P CB 0.457 32.143 31.700 -0.023 0.000 0.807 53 S N -3.199 112.490 115.700 -0.020 0.000 2.503 53 S HA -0.062 4.407 4.470 -0.001 0.000 0.217 53 S C -0.163 174.445 174.600 0.013 0.000 0.999 53 S CA 0.426 58.623 58.200 -0.004 0.000 0.914 53 S CB 0.155 63.351 63.200 -0.007 0.000 0.782 53 S HN -0.184 8.045 8.310 -0.034 0.061 0.520 54 L N 3.611 124.840 121.223 0.010 0.000 2.387 54 L HA 0.154 4.525 4.340 0.052 0.000 0.259 54 L C -1.710 175.176 176.870 0.026 0.000 1.050 54 L CA -1.170 53.691 54.840 0.036 0.000 0.922 54 L CB 0.477 42.569 42.059 0.054 0.000 1.280 54 L HN -0.826 7.235 8.230 -0.010 0.163 0.449 55 D N 4.128 124.541 120.400 0.020 0.000 2.338 55 D HA -0.013 4.633 4.640 0.011 0.000 0.255 55 D C -0.897 175.417 176.300 0.024 0.000 1.237 55 D CA 0.846 54.855 54.000 0.014 0.000 0.883 55 D CB 0.168 40.971 40.800 0.005 0.000 1.087 55 D HN 0.011 8.392 8.370 0.019 0.000 0.485 56 D N 4.109 124.528 120.400 0.032 0.000 2.602 56 D HA 0.320 4.988 4.640 0.046 0.000 0.236 56 D C -1.271 175.054 176.300 0.041 0.000 1.209 56 D CA -2.219 51.811 54.000 0.051 0.000 0.831 56 D CB 3.236 44.090 40.800 0.089 0.000 1.478 56 D HN -0.226 8.159 8.370 0.025 0.000 0.438 57 P HA 0.038 4.468 4.420 0.017 0.000 0.230 57 P C -0.316 176.995 177.300 0.018 0.000 1.158 57 P CA 0.556 63.672 63.100 0.026 0.000 0.769 57 P CB 0.401 32.116 31.700 0.025 0.000 0.807 58 I N 1.168 121.762 120.570 0.040 0.000 2.755 58 I HA -0.180 3.992 4.170 0.003 0.000 0.303 58 I C -0.485 175.635 176.117 0.004 0.000 1.168 58 I CA -0.614 60.704 61.300 0.030 0.000 1.588 58 I CB -2.245 35.810 38.000 0.092 0.000 1.509 58 I HN -0.361 7.825 8.210 0.066 0.064 0.734 59 S N 6.880 122.576 115.700 -0.007 0.000 2.525 59 S HA -0.040 4.427 4.470 -0.005 0.000 0.285 59 S C 0.399 174.993 174.600 -0.011 0.000 1.283 59 S CA 0.263 58.458 58.200 -0.007 0.000 1.072 59 S CB 0.556 63.752 63.200 -0.007 0.000 0.867 59 S HN -0.393 7.896 8.310 -0.011 0.014 0.492 60 G N 3.952 112.746 108.800 -0.010 0.000 2.509 60 G HA2 0.245 4.197 3.960 -0.012 0.000 0.269 60 G HA3 0.245 4.397 3.960 -0.010 -0.199 0.269 60 G C -1.740 173.163 174.900 0.005 0.000 1.416 60 G CA -1.391 43.705 45.100 -0.007 0.000 1.052 60 G HN 0.017 8.302 8.290 -0.009 0.000 0.542 61 P HA 0.099 4.530 4.420 0.019 0.000 0.274 61 P C -1.073 176.231 177.300 0.007 0.000 1.260 61 P CA -0.825 62.284 63.100 0.015 0.000 0.793 61 P CB 1.197 32.909 31.700 0.020 0.000 1.048 62 S N -0.381 115.323 115.700 0.007 0.000 2.369 62 S HA -0.194 4.278 4.470 0.002 0.000 0.225 62 S C 1.108 175.708 174.600 0.000 0.000 1.043 62 S CA 2.381 60.583 58.200 0.003 0.000 1.074 62 S CB -0.211 62.991 63.200 0.004 0.000 0.962 62 S HN 0.117 8.432 8.310 0.010 0.000 0.433 63 S N 0.079 115.779 115.700 -0.000 0.000 2.338 63 S HA -0.022 4.446 4.470 -0.004 0.000 0.218 63 S C 0.641 175.237 174.600 -0.007 0.000 1.032 63 S CA 1.277 59.475 58.200 -0.003 0.000 0.999 63 S CB -0.512 62.686 63.200 -0.003 0.000 0.905 63 S HN -0.124 8.187 8.310 0.002 0.000 0.439 64 G N 0.000 108.796 108.800 -0.006 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 64 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 64 G HN 0.000 8.289 8.290 -0.002 0.000 0.925