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 2j5o_1_A DATA FIRST_RESID 740 DATA SEQUENCE GSEGSEDDPL YDEAVRFVTE SRRASISAVQ RKLKIGYNRA ARMIEAMEMA DATA SEQUENCE GVVTPMNTNG SREVIAPAPV RD 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 740 G HA2 0.000 nan 3.960 nan 0.000 0.000 740 G HA3 0.000 3.954 3.960 -0.011 0.000 0.000 740 G C 0.000 174.888 174.900 -0.020 0.000 0.000 740 G CA 0.000 45.090 45.100 -0.016 0.000 0.000 741 S N 1.114 116.803 115.700 -0.018 0.000 3.313 741 S HA 0.038 4.494 4.470 -0.022 0.000 0.247 741 S C -0.230 174.357 174.600 -0.022 0.000 1.058 741 S CA -0.027 58.162 58.200 -0.018 0.000 0.794 741 S CB 1.724 64.918 63.200 -0.010 0.000 0.842 741 S HN -0.066 8.236 8.310 -0.013 0.000 0.526 742 E N 4.474 124.666 120.200 -0.013 0.000 2.092 742 E HA 0.192 4.640 4.350 -0.013 -0.106 0.271 742 E C -0.779 175.818 176.600 -0.004 0.000 0.919 742 E CA -0.427 55.968 56.400 -0.007 0.000 0.760 742 E CB 0.570 30.273 29.700 0.005 0.000 1.106 742 E HN -0.246 8.110 8.360 -0.008 0.000 0.408 743 G N 4.980 113.768 108.800 -0.021 0.000 2.754 743 G HA2 -0.187 3.864 3.960 0.045 0.000 0.215 743 G HA3 -0.187 3.795 3.960 0.036 0.000 0.215 743 G C -0.928 173.904 174.900 -0.112 0.000 1.121 743 G CA 0.060 45.155 45.100 -0.009 0.000 0.954 743 G HN -0.008 8.320 8.290 -0.041 -0.063 0.511 744 S N -1.839 113.717 115.700 -0.241 0.000 2.807 744 S HA 0.068 4.437 4.470 -0.168 0.000 0.247 744 S C -0.491 173.848 174.600 -0.435 0.000 1.078 744 S CA 1.259 59.313 58.200 -0.243 0.000 0.867 744 S CB 2.405 65.516 63.200 -0.149 0.000 0.797 744 S HN -0.021 8.135 8.310 -0.257 0.000 0.515 745 E N 0.034 119.893 120.200 -0.567 0.000 2.895 745 E HA 0.022 3.838 4.350 -0.890 0.000 0.254 745 E C -2.153 174.111 176.600 -0.560 0.000 1.139 745 E CA 1.308 57.331 56.400 -0.630 0.000 1.832 745 E CB 1.137 30.682 29.700 -0.257 0.000 2.683 745 E HN 0.125 8.218 8.360 -0.444 0.000 1.040 746 D N 0.727 120.964 120.400 -0.272 0.000 2.446 746 D HA 0.224 4.870 4.640 0.010 0.000 0.251 746 D C -1.390 174.884 176.300 -0.042 0.000 1.137 746 D CA -0.499 53.453 54.000 -0.081 0.000 0.890 746 D CB 0.084 40.865 40.800 -0.032 0.000 1.071 746 D HN -0.153 8.074 8.370 -0.238 0.000 0.528 747 D N 3.375 123.797 120.400 0.037 0.000 2.481 747 D HA 0.349 5.000 4.640 0.017 0.000 0.244 747 D C -1.263 175.090 176.300 0.088 0.000 1.057 747 D CA -3.187 50.848 54.000 0.058 0.000 0.848 747 D CB 2.715 43.559 40.800 0.074 0.000 1.388 747 D HN -0.157 8.295 8.370 0.136 0.000 0.475 748 P HA -0.200 4.242 4.420 0.036 0.000 0.219 748 P C -0.491 176.837 177.300 0.045 0.000 1.149 748 P CA 2.210 65.334 63.100 0.040 0.000 0.835 748 P CB 0.276 31.990 31.700 0.024 0.000 0.778 749 L N -8.094 113.164 121.223 0.059 0.000 2.749 749 L HA 0.204 4.558 4.340 0.022 0.000 0.242 749 L C 0.865 177.772 176.870 0.062 0.000 1.103 749 L CA 0.372 55.236 54.840 0.039 0.000 0.906 749 L CB 0.752 42.816 42.059 0.008 0.000 1.228 749 L HN -0.412 8.120 8.230 0.072 -0.258 0.517 750 Y N 2.522 122.816 120.300 -0.011 0.000 2.114 750 Y HA -0.595 3.950 4.550 -0.009 0.000 0.282 750 Y C 0.472 176.379 175.900 0.011 0.000 1.165 750 Y CA 4.364 62.462 58.100 -0.003 0.000 1.148 750 Y CB -0.079 38.379 38.460 -0.002 0.000 0.972 750 Y HN -0.647 7.643 8.280 0.212 0.118 0.504 751 D N -3.576 116.900 120.400 0.127 0.000 2.158 751 D HA -0.472 4.179 4.640 0.019 0.000 0.197 751 D C 2.147 178.420 176.300 -0.045 0.000 0.995 751 D CA 3.506 57.528 54.000 0.035 0.000 0.846 751 D CB -1.111 39.739 40.800 0.083 0.000 0.941 751 D HN -0.333 8.174 8.370 0.229 0.000 0.456 752 E N -0.012 120.172 120.200 -0.026 0.000 2.072 752 E HA -0.237 4.115 4.350 0.003 0.000 0.190 752 E C 2.081 178.669 176.600 -0.021 0.000 0.982 752 E CA 2.388 58.779 56.400 -0.016 0.000 0.803 752 E CB -0.146 29.545 29.700 -0.014 0.000 0.755 752 E HN -0.669 7.565 8.360 0.000 0.126 0.453 753 A N 0.873 123.633 122.820 -0.099 0.000 1.858 753 A HA -0.304 3.990 4.320 -0.044 0.000 0.216 753 A C 1.947 179.493 177.584 -0.062 0.000 1.190 753 A CA 3.321 55.302 52.037 -0.094 0.000 0.617 753 A CB -0.647 18.243 19.000 -0.183 0.000 0.827 753 A HN 0.385 8.372 8.150 -0.118 0.091 0.443 754 V N -0.171 119.543 119.914 -0.332 0.000 2.392 754 V HA -0.422 3.542 4.120 -0.261 0.000 0.249 754 V C 1.919 177.947 176.094 -0.110 0.000 1.059 754 V CA 4.699 66.819 62.300 -0.300 0.000 1.051 754 V CB -0.460 31.085 31.823 -0.464 0.000 0.658 754 V HN 0.579 8.337 8.190 -0.535 0.112 0.455 755 R N -0.586 119.876 120.500 -0.063 0.000 2.092 755 R HA -0.192 4.126 4.340 -0.037 0.000 0.231 755 R C 2.559 178.865 176.300 0.010 0.000 1.119 755 R CA 3.073 59.162 56.100 -0.019 0.000 0.970 755 R CB -0.143 30.158 30.300 0.001 0.000 0.864 755 R HN -0.353 7.781 8.270 -0.084 0.086 0.440 756 F N 0.823 120.719 119.950 -0.091 0.000 2.113 756 F HA -0.233 4.261 4.527 -0.055 0.000 0.297 756 F C 1.459 177.217 175.800 -0.069 0.000 1.103 756 F CA 3.443 61.400 58.000 -0.072 0.000 1.248 756 F CB 0.015 38.971 39.000 -0.074 0.000 0.999 756 F HN 0.152 8.337 8.300 0.174 0.220 0.475 757 V N 0.866 120.665 119.914 -0.191 0.000 2.307 757 V HA -0.378 3.523 4.120 -0.606 -0.145 0.245 757 V C 2.436 178.383 176.094 -0.244 0.000 1.045 757 V CA 2.725 64.846 62.300 -0.299 0.000 1.024 757 V CB -0.849 30.945 31.823 -0.048 0.000 0.651 757 V HN 0.567 8.729 8.190 0.132 0.107 0.449 758 T N -0.556 113.909 114.554 -0.148 0.000 2.699 758 T HA -0.384 3.909 4.350 -0.095 0.000 0.268 758 T C 1.868 176.491 174.700 -0.129 0.000 1.036 758 T CA 3.928 65.962 62.100 -0.111 0.000 1.147 758 T CB -0.550 68.274 68.868 -0.072 0.000 0.862 758 T HN -0.004 8.169 8.240 -0.112 0.000 0.446 759 E N -0.090 120.015 120.200 -0.157 0.000 2.112 759 E HA -0.105 4.182 4.350 -0.105 0.000 0.190 759 E C 1.851 178.330 176.600 -0.202 0.000 0.979 759 E CA 1.774 58.087 56.400 -0.146 0.000 0.814 759 E CB 0.380 30.012 29.700 -0.113 0.000 0.762 759 E HN -0.556 7.700 8.360 -0.164 0.005 0.460 760 S N -1.843 113.647 115.700 -0.350 0.000 2.489 760 S HA -0.146 4.155 4.470 -0.281 0.000 0.228 760 S C 0.631 175.080 174.600 -0.251 0.000 0.995 760 S CA 1.492 59.462 58.200 -0.384 0.000 0.934 760 S CB 0.982 63.719 63.200 -0.771 0.000 0.771 760 S HN -0.078 7.781 8.310 -0.448 0.183 0.522 761 R N -4.294 116.082 120.500 -0.207 0.000 3.953 761 R HA -0.387 3.886 4.340 -0.112 0.000 0.340 761 R C -2.111 174.118 176.300 -0.118 0.000 1.195 761 R CA 1.666 57.687 56.100 -0.131 0.000 0.929 761 R CB -2.147 28.096 30.300 -0.096 0.000 1.402 761 R HN 0.246 8.227 8.270 -0.224 0.154 0.540 762 R N -6.088 114.316 120.500 -0.159 0.000 2.604 762 R HA 0.304 4.606 4.340 -0.064 0.000 0.270 762 R C -2.614 173.637 176.300 -0.081 0.000 1.052 762 R CA -1.154 54.887 56.100 -0.100 0.000 0.902 762 R CB 3.213 33.466 30.300 -0.078 0.000 1.233 762 R HN -0.618 7.458 8.270 -0.243 0.048 0.455 763 A N 4.139 126.952 122.820 -0.011 0.000 2.690 763 A HA 0.309 4.684 4.320 0.092 0.000 0.342 763 A C -1.357 176.268 177.584 0.069 0.000 1.410 763 A CA -0.911 51.154 52.037 0.046 0.000 0.958 763 A CB -0.213 18.802 19.000 0.026 0.000 1.153 763 A HN 0.285 8.428 8.150 -0.012 0.000 0.497 764 S N 4.604 120.385 115.700 0.134 0.000 2.596 764 S HA 0.388 4.886 4.470 0.047 0.000 0.318 764 S C 0.144 174.776 174.600 0.054 0.000 1.097 764 S CA -1.857 56.397 58.200 0.091 0.000 1.080 764 S CB 2.357 65.619 63.200 0.102 0.000 0.991 764 S HN -0.257 8.200 8.310 0.245 0.000 0.471 765 I N 6.718 127.248 120.570 -0.066 0.000 2.151 765 I HA -0.510 3.539 4.170 -0.201 0.000 0.243 765 I C 1.494 177.493 176.117 -0.197 0.000 1.080 765 I CA 4.490 65.656 61.300 -0.224 0.000 1.339 765 I CB -0.092 37.604 38.000 -0.507 0.000 1.039 765 I HN 0.646 8.819 8.210 -0.062 0.000 0.409 766 S N -0.147 115.508 115.700 -0.074 0.000 2.374 766 S HA -0.338 4.171 4.470 0.066 0.000 0.227 766 S C 1.321 175.917 174.600 -0.007 0.000 1.037 766 S CA 3.532 61.751 58.200 0.032 0.000 1.024 766 S CB -0.496 62.772 63.200 0.115 0.000 0.861 766 S HN -0.048 8.239 8.310 -0.038 0.000 0.456 767 A N 0.525 123.366 122.820 0.035 0.000 1.873 767 A HA -0.126 4.247 4.320 0.087 0.000 0.215 767 A C 2.200 179.637 177.584 -0.245 0.000 1.186 767 A CA 2.764 54.864 52.037 0.104 0.000 0.616 767 A CB -0.789 18.432 19.000 0.368 0.000 0.823 767 A HN -0.073 8.033 8.150 0.064 0.082 0.442 768 V N -0.159 119.439 119.914 -0.527 0.000 2.287 768 V HA -0.550 1.803 4.120 -2.946 0.000 0.248 768 V C 2.246 177.938 176.094 -0.670 0.000 1.053 768 V CA 3.912 65.486 62.300 -1.211 0.000 1.027 768 V CB -1.054 30.408 31.823 -0.601 0.000 0.646 768 V HN 0.403 8.317 8.190 -0.168 0.175 0.447 769 Q N -1.217 118.375 119.800 -0.348 0.000 2.170 769 Q HA -0.339 3.878 4.340 -0.206 0.000 0.203 769 Q C 2.625 178.527 176.000 -0.162 0.000 0.976 769 Q CA 3.210 58.891 55.803 -0.204 0.000 0.858 769 Q CB -0.685 27.993 28.738 -0.101 0.000 0.907 769 Q HN 0.596 8.692 8.270 -0.291 0.000 0.433 770 R N -1.178 119.232 120.500 -0.151 0.000 2.073 770 R HA -0.272 4.039 4.340 -0.049 0.000 0.229 770 R C 1.449 177.694 176.300 -0.091 0.000 1.120 770 R CA 3.261 59.314 56.100 -0.079 0.000 0.967 770 R CB -0.057 30.230 30.300 -0.022 0.000 0.862 770 R HN -0.432 7.623 8.270 -0.170 0.113 0.436 771 K N -2.406 117.887 120.400 -0.178 0.000 2.116 771 K HA -0.126 4.193 4.320 -0.003 0.000 0.203 771 K C 1.729 178.250 176.600 -0.132 0.000 1.052 771 K CA 2.040 58.266 56.287 -0.102 0.000 0.952 771 K CB 0.575 33.084 32.500 0.015 0.000 0.729 771 K HN -0.214 7.740 8.250 -0.318 0.105 0.446 772 L N -4.307 116.771 121.223 -0.243 0.000 2.529 772 L HA -0.036 4.241 4.340 -0.105 0.000 0.223 772 L C -0.957 175.852 176.870 -0.102 0.000 1.113 772 L CA 0.237 54.980 54.840 -0.162 0.000 0.861 772 L CB 0.834 42.768 42.059 -0.209 0.000 1.012 772 L HN -0.026 7.866 8.230 -0.376 0.112 0.461 773 K N -3.322 117.020 120.400 -0.097 0.000 3.125 773 K HA -0.364 3.978 4.320 -0.051 -0.052 0.268 773 K C -0.861 175.708 176.600 -0.052 0.000 1.078 773 K CA 0.852 57.104 56.287 -0.058 0.000 0.775 773 K CB -3.020 29.458 32.500 -0.036 0.000 1.253 773 K HN -0.269 7.684 8.250 -0.124 0.222 0.486 774 I N -6.256 114.272 120.570 -0.071 0.000 3.573 774 I HA 0.308 4.458 4.170 -0.034 0.000 0.285 774 I C -1.340 174.758 176.117 -0.031 0.000 1.203 774 I CA -2.730 58.539 61.300 -0.052 0.000 1.033 774 I CB 2.706 40.663 38.000 -0.071 0.000 1.348 774 I HN -0.554 7.485 8.210 -0.103 0.109 0.525 775 G N -3.278 105.516 108.800 -0.011 0.000 2.448 775 G HA2 0.076 4.058 3.960 0.037 0.000 0.285 775 G HA3 0.076 4.061 3.960 0.041 0.000 0.285 775 G C -0.298 174.629 174.900 0.045 0.000 1.176 775 G CA -1.253 43.865 45.100 0.029 0.000 0.852 775 G HN -0.214 8.067 8.290 -0.015 0.000 0.530 776 Y N 4.501 124.785 120.300 -0.026 0.000 2.128 776 Y HA -0.477 4.054 4.550 -0.031 0.000 0.284 776 Y C 0.919 176.811 175.900 -0.014 0.000 1.154 776 Y CA 4.042 62.129 58.100 -0.022 0.000 1.149 776 Y CB 0.178 38.629 38.460 -0.015 0.000 0.976 776 Y HN 0.493 8.896 8.280 0.205 0.000 0.505 777 N N -0.741 118.097 118.700 0.231 0.000 2.120 777 N HA -0.241 4.610 4.740 0.185 0.000 0.188 777 N C 2.361 177.885 175.510 0.023 0.000 1.024 777 N CA 3.236 56.369 53.050 0.139 0.000 0.852 777 N CB -1.218 37.342 38.487 0.122 0.000 1.003 777 N HN 0.352 8.884 8.380 0.253 0.000 0.424 778 R N 0.567 121.074 120.500 0.012 0.000 2.070 778 R HA -0.386 3.958 4.340 0.006 0.000 0.233 778 R C 1.790 178.067 176.300 -0.039 0.000 1.137 778 R CA 3.345 59.441 56.100 -0.007 0.000 0.945 778 R CB -0.118 30.179 30.300 -0.005 0.000 0.845 778 R HN 0.019 8.309 8.270 0.032 0.000 0.430 779 A N -1.197 121.567 122.820 -0.093 0.000 1.883 779 A HA -0.245 4.010 4.320 -0.110 0.000 0.217 779 A C 1.859 179.356 177.584 -0.144 0.000 1.186 779 A CA 2.962 54.913 52.037 -0.143 0.000 0.624 779 A CB -0.696 18.171 19.000 -0.221 0.000 0.822 779 A HN 0.449 8.437 8.150 -0.089 0.109 0.444 780 A N -1.756 120.932 122.820 -0.220 0.000 1.908 780 A HA -0.377 3.822 4.320 -0.201 0.000 0.218 780 A C 2.224 179.775 177.584 -0.055 0.000 1.181 780 A CA 3.097 55.022 52.037 -0.186 0.000 0.627 780 A CB -0.910 17.951 19.000 -0.231 0.000 0.818 780 A HN 0.226 8.206 8.150 -0.283 0.000 0.445 781 R N -2.299 118.187 120.500 -0.023 0.000 2.083 781 R HA -0.408 3.941 4.340 0.014 0.000 0.237 781 R C 2.724 179.057 176.300 0.055 0.000 1.137 781 R CA 3.622 59.730 56.100 0.015 0.000 0.951 781 R CB -0.045 30.265 30.300 0.016 0.000 0.851 781 R HN -0.104 8.068 8.270 -0.036 0.076 0.434 782 M N -0.353 119.300 119.600 0.089 0.000 2.159 782 M HA -0.370 4.315 4.480 0.342 0.000 0.263 782 M C 2.587 179.033 176.300 0.242 0.000 1.063 782 M CA 4.140 59.595 55.300 0.258 0.000 1.110 782 M CB -0.094 32.641 32.600 0.226 0.000 1.374 782 M HN -0.198 8.118 8.290 0.044 0.000 0.411 783 I N -0.359 120.260 120.570 0.081 0.000 2.226 783 I HA -0.492 3.710 4.170 0.053 0.000 0.245 783 I C 2.318 178.483 176.117 0.079 0.000 1.100 783 I CA 3.298 64.630 61.300 0.052 0.000 1.374 783 I CB -1.255 36.736 38.000 -0.015 0.000 1.057 783 I HN 0.458 8.483 8.210 0.026 0.200 0.413 784 E N 0.294 120.532 120.200 0.062 0.000 2.085 784 E HA -0.412 3.963 4.350 0.041 0.000 0.194 784 E C 2.134 178.778 176.600 0.074 0.000 0.994 784 E CA 3.481 59.912 56.400 0.052 0.000 0.801 784 E CB -0.095 29.623 29.700 0.030 0.000 0.743 784 E HN 0.245 8.430 8.360 0.046 0.203 0.453 785 A N -1.031 121.855 122.820 0.110 0.000 1.978 785 A HA -0.259 4.062 4.320 0.002 0.000 0.220 785 A C 2.455 180.167 177.584 0.215 0.000 1.170 785 A CA 2.988 55.077 52.037 0.087 0.000 0.636 785 A CB -0.733 18.223 19.000 -0.072 0.000 0.810 785 A HN -0.172 7.967 8.150 0.123 0.086 0.448 786 M N -0.974 118.813 119.600 0.311 0.000 2.175 786 M HA -0.376 4.293 4.480 0.315 0.000 0.264 786 M C 2.556 178.926 176.300 0.116 0.000 1.063 786 M CA 4.081 59.514 55.300 0.222 0.000 1.119 786 M CB -0.056 32.606 32.600 0.104 0.000 1.377 786 M HN -0.166 8.161 8.290 0.299 0.142 0.415 787 E N 0.844 121.095 120.200 0.084 0.000 2.031 787 E HA -0.268 4.323 4.350 0.044 -0.216 0.193 787 E C 2.819 179.445 176.600 0.044 0.000 0.994 787 E CA 2.912 59.343 56.400 0.051 0.000 0.800 787 E CB 0.139 29.862 29.700 0.038 0.000 0.752 787 E HN -0.481 7.823 8.360 0.091 0.110 0.447 788 M N -1.972 117.653 119.600 0.041 0.000 2.175 788 M HA -0.245 4.247 4.480 0.020 0.000 0.264 788 M C 2.106 178.424 176.300 0.029 0.000 1.063 788 M CA 2.767 58.082 55.300 0.025 0.000 1.119 788 M CB 0.390 32.996 32.600 0.009 0.000 1.377 788 M HN -0.474 7.844 8.290 0.047 0.000 0.415 789 A N -3.660 119.190 122.820 0.051 0.000 2.066 789 A HA -0.094 4.245 4.320 0.031 0.000 0.218 789 A C 0.801 178.423 177.584 0.063 0.000 1.157 789 A CA 0.771 52.846 52.037 0.062 0.000 0.670 789 A CB 0.346 19.424 19.000 0.130 0.000 0.804 789 A HN 0.142 8.221 8.150 0.070 0.113 0.453 790 G N -2.150 106.685 108.800 0.058 0.000 2.132 790 G HA2 -0.197 3.784 3.960 0.034 0.000 0.234 790 G HA3 -0.197 3.783 3.960 0.033 0.000 0.234 790 G C -0.023 174.903 174.900 0.043 0.000 0.989 790 G CA 0.187 45.312 45.100 0.042 0.000 0.676 790 G HN -0.442 7.735 8.290 0.062 0.150 0.522 791 V N -1.062 118.890 119.914 0.063 0.000 2.649 791 V HA -0.008 4.187 4.120 0.031 -0.057 0.248 791 V C -0.204 175.900 176.094 0.016 0.000 1.054 791 V CA 1.608 63.933 62.300 0.042 0.000 1.073 791 V CB 0.519 32.375 31.823 0.055 0.000 0.699 791 V HN 0.250 8.367 8.190 0.089 0.127 0.463 792 V N -6.095 113.834 119.914 0.026 0.000 2.841 792 V HA 0.637 4.860 4.120 0.000 -0.104 0.310 792 V C -1.186 174.918 176.094 0.016 0.000 1.090 792 V CA -3.118 59.189 62.300 0.013 0.000 0.930 792 V CB 3.352 35.183 31.823 0.013 0.000 1.014 792 V HN -0.403 7.714 8.190 0.043 0.099 0.425 793 T N 1.328 115.887 114.554 0.008 0.000 2.868 793 T HA 0.296 4.653 4.350 0.011 0.000 0.292 793 T C -0.842 173.865 174.700 0.011 0.000 1.028 793 T CA -2.796 59.309 62.100 0.009 0.000 1.059 793 T CB -0.643 68.227 68.868 0.003 0.000 0.991 793 T HN 0.628 8.729 8.240 0.001 0.140 0.531 794 P HA -0.034 4.547 4.420 0.016 -0.152 0.271 794 P C 0.636 177.943 177.300 0.012 0.000 1.238 794 P CA -0.335 62.773 63.100 0.013 0.000 0.794 794 P CB 0.479 32.186 31.700 0.012 0.000 0.959 795 M N -0.246 119.362 119.600 0.014 0.000 2.228 795 M HA -0.243 4.246 4.480 0.014 0.000 0.303 795 M C -0.540 175.766 176.300 0.011 0.000 1.099 795 M CA 1.650 56.958 55.300 0.014 0.000 1.171 795 M CB 0.233 32.844 32.600 0.018 0.000 1.412 795 M HN 0.187 8.486 8.290 0.016 0.000 0.447 796 N N -1.009 117.698 118.700 0.010 0.000 2.563 796 N HA 0.256 5.000 4.740 0.007 0.000 0.288 796 N C 0.449 175.964 175.510 0.009 0.000 1.246 796 N CA -0.959 52.096 53.050 0.008 0.000 0.946 796 N CB 0.891 39.382 38.487 0.006 0.000 1.213 796 N HN -0.214 8.200 8.380 0.012 -0.027 0.578 797 T N -0.319 114.240 114.554 0.008 0.000 2.803 797 T HA -0.268 4.087 4.350 0.008 0.000 0.269 797 T C 0.451 175.156 174.700 0.009 0.000 1.052 797 T CA 2.863 64.968 62.100 0.008 0.000 1.136 797 T CB -0.022 68.850 68.868 0.006 0.000 0.864 797 T HN 0.112 8.356 8.240 0.006 0.000 0.467 798 N N -1.357 117.348 118.700 0.009 0.000 2.424 798 N HA 0.012 4.758 4.740 0.010 0.000 0.178 798 N C -0.380 175.139 175.510 0.014 0.000 1.060 798 N CA 0.061 53.118 53.050 0.010 0.000 0.901 798 N CB 0.494 38.986 38.487 0.009 0.000 0.979 798 N HN -0.162 8.196 8.380 0.008 0.027 0.451 799 G N -1.334 107.474 108.800 0.015 0.000 2.226 799 G HA2 -0.249 3.724 3.960 0.022 0.000 0.176 799 G HA3 -0.249 3.766 3.960 0.020 -0.043 0.176 799 G C -1.734 173.179 174.900 0.021 0.000 1.042 799 G CA -0.180 44.931 45.100 0.020 0.000 0.732 799 G HN -0.537 7.580 8.290 0.013 0.181 0.494 800 S N -0.105 115.604 115.700 0.015 0.000 2.561 800 S HA 0.196 4.677 4.470 0.018 0.000 0.303 800 S C -0.809 173.796 174.600 0.009 0.000 1.110 800 S CA -1.426 56.782 58.200 0.013 0.000 1.034 800 S CB 2.254 65.459 63.200 0.009 0.000 1.010 800 S HN -0.393 7.975 8.310 0.013 -0.050 0.482 801 R N 3.948 124.454 120.500 0.010 0.000 2.580 801 R HA 0.122 4.632 4.340 0.007 -0.165 0.267 801 R C -0.006 176.292 176.300 -0.004 0.000 1.125 801 R CA -0.046 56.058 56.100 0.006 0.000 1.188 801 R CB 1.450 31.757 30.300 0.012 0.000 1.155 801 R HN 0.340 8.618 8.270 0.015 0.000 0.586 802 E N -2.142 118.054 120.200 -0.007 0.000 2.423 802 E HA 0.289 4.624 4.350 -0.026 0.000 0.269 802 E C -1.705 174.883 176.600 -0.020 0.000 0.948 802 E CA -1.785 54.605 56.400 -0.017 0.000 0.802 802 E CB 4.959 34.651 29.700 -0.014 0.000 1.339 802 E HN -0.143 8.216 8.360 -0.001 0.000 0.445 803 V N -0.723 119.173 119.914 -0.029 0.000 2.483 803 V HA 0.132 4.365 4.120 -0.023 -0.127 0.295 803 V C -0.175 175.907 176.094 -0.019 0.000 1.035 803 V CA -1.300 60.982 62.300 -0.030 0.000 0.896 803 V CB 1.116 32.908 31.823 -0.052 0.000 0.986 803 V HN 0.391 8.561 8.190 -0.034 0.000 0.447 804 I N 0.663 121.227 120.570 -0.010 0.000 3.790 804 I HA 0.132 4.298 4.170 -0.006 0.000 0.305 804 I C 0.573 176.688 176.117 -0.003 0.000 1.253 804 I CA -1.151 60.147 61.300 -0.004 0.000 1.355 804 I CB 0.486 38.489 38.000 0.005 0.000 1.137 804 I HN 0.639 8.706 8.210 -0.007 0.139 0.435 805 A N 3.058 125.876 122.820 -0.003 0.000 2.404 805 A HA 0.251 4.574 4.320 0.006 0.000 0.273 805 A C -2.016 175.561 177.584 -0.012 0.000 1.144 805 A CA -2.022 50.015 52.037 -0.001 0.000 0.806 805 A CB -1.033 17.969 19.000 0.004 0.000 1.080 805 A HN -0.639 7.408 8.150 -0.005 0.100 0.509 806 P HA -0.166 4.245 4.420 -0.015 0.000 0.270 806 P C -1.190 176.099 177.300 -0.018 0.000 1.221 806 P CA -0.078 63.014 63.100 -0.012 0.000 0.788 806 P CB 0.851 32.547 31.700 -0.006 0.000 0.904 807 A N -1.248 121.559 122.820 -0.021 0.000 2.299 807 A HA 0.249 4.551 4.320 -0.029 0.000 0.332 807 A C -1.736 175.837 177.584 -0.018 0.000 1.131 807 A CA -2.276 49.745 52.037 -0.026 0.000 0.844 807 A CB 0.707 19.687 19.000 -0.034 0.000 1.251 807 A HN -0.013 8.125 8.150 -0.020 0.000 0.486 808 P HA 0.048 4.463 4.420 -0.008 0.000 0.268 808 P C -1.122 176.171 177.300 -0.012 0.000 1.485 808 P CA -0.183 62.910 63.100 -0.011 0.000 1.102 808 P CB -0.790 30.904 31.700 -0.010 0.000 1.501 809 V N 4.452 124.360 119.914 -0.010 0.000 2.535 809 V HA -0.177 3.936 4.120 -0.012 0.000 0.246 809 V C 1.109 177.199 176.094 -0.007 0.000 1.045 809 V CA 1.953 64.247 62.300 -0.010 0.000 1.058 809 V CB 0.404 32.221 31.823 -0.009 0.000 0.689 809 V HN 0.294 8.479 8.190 -0.009 0.000 0.461 810 R N -1.668 118.829 120.500 -0.005 0.000 2.944 810 R HA 0.009 4.347 4.340 -0.004 0.000 0.086 810 R C -0.786 175.512 176.300 -0.002 0.000 0.817 810 R CA 0.174 56.272 56.100 -0.004 0.000 2.369 810 R CB 0.662 30.959 30.300 -0.003 0.000 1.534 810 R HN 0.004 8.271 8.270 -0.005 0.000 0.491 811 D N 0.000 120.399 120.400 -0.002 0.000 6.856 811 D HA 0.000 4.640 4.640 0.001 0.000 0.175 811 D CA 0.000 54.000 54.000 0.000 0.000 0.868 811 D CB 0.000 40.800 40.800 0.001 0.000 0.688 811 D HN 0.000 8.369 8.370 -0.002 0.000 0.683