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 2aih_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDDVKSAccD TcLcTRSQPP TcRcVDVRES cHSAcDKcVc AYSNPPQcQc DATA SEQUENCE YDTHKFcYKA cHNSEIE 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 D N -1.703 118.725 120.400 0.047 0.000 2.411 2 D HA 0.136 4.831 4.640 0.091 0.000 0.374 2 D C -0.587 175.758 176.300 0.076 0.000 1.187 2 D CA 0.765 54.808 54.000 0.071 0.000 0.928 2 D CB 1.904 42.742 40.800 0.064 0.000 1.402 2 D HN 0.019 8.413 8.370 0.039 0.000 0.478 3 D N -0.022 120.410 120.400 0.054 0.000 2.370 3 D HA -0.036 4.634 4.640 0.051 0.000 0.230 3 D C -0.020 176.306 176.300 0.043 0.000 1.143 3 D CA -0.117 53.910 54.000 0.045 0.000 0.834 3 D CB -0.281 40.536 40.800 0.028 0.000 0.944 3 D HN -0.234 8.162 8.370 0.043 0.000 0.504 4 V N 0.404 120.354 119.914 0.061 0.000 2.686 4 V HA -0.055 4.076 4.120 0.018 0.000 0.295 4 V C 0.073 176.170 176.094 0.006 0.000 1.055 4 V CA -0.197 62.125 62.300 0.038 0.000 1.050 4 V CB 0.483 32.335 31.823 0.047 0.000 0.984 4 V HN -0.673 7.442 8.190 0.084 0.126 0.482 5 K N 7.104 127.479 120.400 -0.041 0.000 2.596 5 K HA 0.109 4.363 4.320 -0.109 0.000 0.211 5 K C -0.530 175.951 176.600 -0.199 0.000 1.046 5 K CA -0.406 55.824 56.287 -0.095 0.000 1.202 5 K CB -1.599 30.875 32.500 -0.044 0.000 0.925 5 K HN 0.340 8.574 8.250 -0.027 0.000 0.486 6 S N -1.611 113.938 115.700 -0.251 0.000 2.370 6 S HA -0.329 4.002 4.470 -0.231 0.000 0.226 6 S C -0.896 173.186 174.600 -0.864 0.000 1.033 6 S CA 2.289 60.264 58.200 -0.375 0.000 1.011 6 S CB 0.269 63.314 63.200 -0.258 0.000 0.852 6 S HN -0.258 7.847 8.310 -0.151 0.114 0.457 7 A N -3.319 118.822 122.820 -1.132 0.000 2.594 7 A HA 0.214 3.538 4.320 -1.661 0.000 0.295 7 A C -2.182 174.953 177.584 -0.748 0.000 1.071 7 A CA -0.655 50.606 52.037 -1.294 0.000 0.685 7 A CB 2.119 20.309 19.000 -1.349 0.000 1.285 7 A HN -0.489 7.064 8.150 -0.995 0.000 0.405 8 c N 0.451 118.835 118.600 -0.361 0.000 2.614 8 c HA 0.702 5.351 4.570 -0.027 -0.095 0.320 8 c C -1.280 172.796 174.090 -0.023 0.000 1.200 8 c CA -1.692 54.575 56.329 -0.104 0.000 1.700 8 c CB 1.651 44.125 42.510 -0.060 0.000 2.275 8 c HN 0.076 8.115 8.230 -0.317 0.000 0.492 9 c N 2.933 121.555 118.600 0.036 0.000 2.989 9 c HA 0.224 4.819 4.570 0.041 0.000 0.397 9 c C -1.419 172.696 174.090 0.042 0.000 1.022 9 c CA -0.019 56.340 56.329 0.050 0.000 1.232 9 c CB 2.270 44.833 42.510 0.088 0.000 1.638 9 c HN 0.690 8.842 8.230 0.048 0.107 0.534 10 D N 6.663 127.089 120.400 0.042 0.000 2.339 10 D HA 0.137 4.806 4.640 0.049 0.000 0.217 10 D C -0.448 175.878 176.300 0.044 0.000 1.050 10 D CA 0.756 54.788 54.000 0.053 0.000 0.856 10 D CB 1.146 41.996 40.800 0.084 0.000 0.922 10 D HN 0.204 8.779 8.370 0.044 -0.179 0.518 11 T N -0.085 114.490 114.554 0.036 0.000 3.422 11 T HA 0.099 4.461 4.350 0.020 0.000 0.327 11 T C -1.853 172.860 174.700 0.022 0.000 0.840 11 T CA -0.500 61.615 62.100 0.025 0.000 1.126 11 T CB 1.407 70.288 68.868 0.022 0.000 1.008 11 T HN -0.772 7.442 8.240 0.039 0.049 0.485 12 c N 6.620 125.229 118.600 0.016 0.000 2.500 12 c HA 0.346 5.058 4.570 0.023 -0.128 0.367 12 c C -0.905 173.188 174.090 0.005 0.000 1.283 12 c CA -0.651 55.685 56.329 0.012 0.000 2.456 12 c CB 1.085 43.592 42.510 -0.005 0.000 2.457 12 c HN 0.716 8.952 8.230 0.010 0.000 0.632 13 L N 1.963 123.189 121.223 0.006 0.000 2.611 13 L HA 0.342 4.680 4.340 -0.004 0.000 0.263 13 L C -2.180 174.693 176.870 0.005 0.000 0.969 13 L CA 0.304 55.145 54.840 0.001 0.000 0.894 13 L CB 2.168 44.227 42.059 0.001 0.000 1.229 13 L HN 0.819 9.058 8.230 0.015 0.000 0.416 14 c N 5.387 123.986 118.600 -0.002 0.000 2.388 14 c HA 0.484 5.193 4.570 0.011 -0.133 0.362 14 c C 0.627 174.717 174.090 -0.001 0.000 1.266 14 c CA -1.950 54.379 56.329 0.001 0.000 2.028 14 c CB -0.235 42.270 42.510 -0.009 0.000 2.440 14 c HN 0.462 8.688 8.230 -0.008 0.000 0.547 15 T N 1.762 116.318 114.554 0.003 0.000 2.899 15 T HA 0.100 4.449 4.350 -0.002 0.000 0.295 15 T C 0.002 174.701 174.700 -0.002 0.000 1.033 15 T CA -0.500 61.600 62.100 0.000 0.000 1.084 15 T CB 0.967 69.837 68.868 0.002 0.000 0.979 15 T HN 0.654 8.899 8.240 0.009 0.000 0.532 16 R N 2.965 123.463 120.500 -0.003 0.000 2.248 16 R HA 0.082 4.420 4.340 -0.004 0.000 0.337 16 R C -0.555 175.743 176.300 -0.002 0.000 1.085 16 R CA 0.491 56.589 56.100 -0.004 0.000 0.934 16 R CB 0.163 30.460 30.300 -0.004 0.000 1.034 16 R HN 0.350 8.618 8.270 -0.004 0.000 0.465 17 S N 1.261 116.960 115.700 -0.001 0.000 2.660 17 S HA 0.033 4.503 4.470 -0.000 0.000 0.264 17 S C -2.203 172.398 174.600 0.000 0.000 1.131 17 S CA -0.393 57.807 58.200 0.000 0.000 0.846 17 S CB 0.789 63.990 63.200 0.002 0.000 1.151 17 S HN 0.221 8.530 8.310 -0.002 0.000 0.486 18 Q N 0.917 120.718 119.800 0.001 0.000 2.371 18 Q HA 0.409 4.750 4.340 0.001 0.000 0.244 18 Q C -2.032 173.969 176.000 0.002 0.000 0.882 18 Q CA -1.505 54.299 55.803 0.001 0.000 0.866 18 Q CB 1.204 29.943 28.738 0.000 0.000 1.399 18 Q HN 0.162 8.433 8.270 0.002 0.000 0.432 19 P HA 0.358 4.780 4.420 0.003 0.000 0.272 19 P C -2.159 175.145 177.300 0.006 0.000 1.240 19 P CA -0.985 62.117 63.100 0.004 0.000 0.791 19 P CB -0.358 31.345 31.700 0.005 0.000 0.978 20 P HA 0.101 4.525 4.420 0.007 0.000 0.277 20 P C -0.966 176.343 177.300 0.016 0.000 1.276 20 P CA -0.569 62.536 63.100 0.009 0.000 0.788 20 P CB 1.160 32.864 31.700 0.006 0.000 1.114 21 T N -1.273 113.293 114.554 0.020 0.000 3.097 21 T HA 0.159 4.532 4.350 0.039 0.000 0.332 21 T C -1.740 172.983 174.700 0.038 0.000 1.269 21 T CA 0.666 62.785 62.100 0.032 0.000 1.076 21 T CB 2.310 71.192 68.868 0.025 0.000 1.209 21 T HN -0.158 8.091 8.240 0.015 0.000 0.474 22 c N 4.763 123.402 118.600 0.064 0.000 3.241 22 c HA 0.769 5.519 4.570 0.042 -0.156 0.312 22 c C -2.368 171.780 174.090 0.097 0.000 1.350 22 c CA -1.504 54.864 56.329 0.066 0.000 1.415 22 c CB 3.788 46.336 42.510 0.063 0.000 1.770 22 c HN 0.763 9.045 8.230 0.086 0.000 0.466 23 R N -1.145 119.399 120.500 0.074 0.000 2.739 23 R HA 0.267 4.668 4.340 0.101 0.000 0.266 23 R C -2.223 174.106 176.300 0.048 0.000 1.044 23 R CA -0.120 56.023 56.100 0.072 0.000 0.885 23 R CB 4.758 35.086 30.300 0.046 0.000 1.260 23 R HN 0.125 8.425 8.270 0.050 0.000 0.477 24 c N 3.638 122.268 118.600 0.049 0.000 2.227 24 c HA 0.400 5.122 4.570 0.037 -0.130 0.333 24 c C 1.870 175.979 174.090 0.032 0.000 1.145 24 c CA 0.011 56.365 56.329 0.042 0.000 1.643 24 c CB -1.971 40.570 42.510 0.052 0.000 2.185 24 c HN 0.826 9.091 8.230 0.058 0.000 0.497 25 V N 1.620 121.546 119.914 0.020 0.000 2.594 25 V HA -0.328 3.794 4.120 0.005 0.000 0.253 25 V C -0.092 176.013 176.094 0.018 0.000 1.069 25 V CA 1.935 64.242 62.300 0.011 0.000 1.082 25 V CB 0.148 31.972 31.823 0.002 0.000 0.680 25 V HN -0.155 8.046 8.190 0.019 0.000 0.469 26 D N 0.561 120.977 120.400 0.025 0.000 2.348 26 D HA -0.098 4.557 4.640 0.024 0.000 0.259 26 D C 0.010 176.331 176.300 0.034 0.000 1.296 26 D CA 0.628 54.645 54.000 0.029 0.000 0.931 26 D CB 0.131 40.952 40.800 0.035 0.000 1.067 26 D HN -0.821 7.531 8.370 0.027 0.034 0.503 27 V N 1.308 121.240 119.914 0.029 0.000 2.834 27 V HA 0.064 4.291 4.120 0.039 -0.083 0.301 27 V C -0.820 175.290 176.094 0.027 0.000 1.066 27 V CA -1.264 61.055 62.300 0.031 0.000 1.052 27 V CB 1.040 32.880 31.823 0.028 0.000 1.021 27 V HN -0.287 7.918 8.190 0.024 0.000 0.480 28 R N 2.282 122.796 120.500 0.023 0.000 2.912 28 R HA 0.382 4.732 4.340 0.017 0.000 0.262 28 R C 0.376 176.673 176.300 -0.004 0.000 1.057 28 R CA -2.901 53.208 56.100 0.014 0.000 0.981 28 R CB 3.040 33.353 30.300 0.022 0.000 1.201 28 R HN -0.246 8.039 8.270 0.026 0.000 0.484 29 E N 0.561 120.755 120.200 -0.011 0.000 2.013 29 E HA -0.305 4.034 4.350 -0.018 0.000 0.202 29 E C 0.478 177.044 176.600 -0.058 0.000 1.018 29 E CA 2.485 58.870 56.400 -0.025 0.000 0.834 29 E CB 0.090 29.779 29.700 -0.018 0.000 0.770 29 E HN 0.273 8.631 8.360 -0.003 0.000 0.459 30 S N -0.144 115.498 115.700 -0.097 0.000 2.505 30 S HA -0.132 4.226 4.470 -0.187 0.000 0.276 30 S C -1.189 173.241 174.600 -0.284 0.000 1.274 30 S CA -0.023 58.045 58.200 -0.220 0.000 1.053 30 S CB 0.235 63.228 63.200 -0.345 0.000 0.919 30 S HN -0.223 8.045 8.310 -0.070 0.000 0.490 31 c N 6.888 125.330 118.600 -0.264 0.000 2.298 31 c HA 0.269 4.764 4.570 -0.126 0.000 0.323 31 c C -0.108 173.825 174.090 -0.260 0.000 1.284 31 c CA -0.532 55.684 56.329 -0.189 0.000 1.577 31 c CB 0.153 42.627 42.510 -0.060 0.000 2.249 31 c HN 0.443 8.540 8.230 -0.222 0.000 0.497 32 H N 5.184 124.232 119.070 -0.037 0.000 2.495 32 H HA 0.093 4.624 4.556 -0.042 0.000 0.350 32 H C 0.022 175.338 175.328 -0.021 0.000 1.202 32 H CA -0.875 55.144 56.048 -0.047 0.000 1.322 32 H CB 1.494 31.196 29.762 -0.099 0.000 1.544 32 H HN 0.113 8.439 8.280 0.078 0.000 0.565 33 S N 1.223 116.989 115.700 0.109 0.000 2.650 33 S HA -0.020 4.488 4.470 0.062 0.000 0.219 33 S C 0.735 175.389 174.600 0.090 0.000 0.960 33 S CA -0.044 58.199 58.200 0.073 0.000 0.925 33 S CB -0.153 63.074 63.200 0.045 0.000 0.775 33 S HN 0.518 8.899 8.310 0.118 0.000 0.525 34 A N 0.905 123.789 122.820 0.107 0.000 1.902 34 A HA -0.175 4.231 4.320 0.142 0.000 0.217 34 A C -0.023 177.706 177.584 0.242 0.000 1.181 34 A CA 1.566 53.690 52.037 0.145 0.000 0.623 34 A CB -0.124 18.910 19.000 0.057 0.000 0.818 34 A HN 0.403 8.549 8.150 0.116 0.074 0.443 35 c N -3.952 114.764 118.600 0.193 0.000 2.401 35 c HA 0.188 4.946 4.570 0.312 0.000 0.365 35 c C -0.123 174.050 174.090 0.138 0.000 1.250 35 c CA -1.715 54.745 56.329 0.217 0.000 2.131 35 c CB 1.149 43.770 42.510 0.184 0.000 2.445 35 c HN -0.567 7.745 8.230 0.137 0.000 0.550 36 D N 2.352 122.825 120.400 0.120 0.000 2.162 36 D HA -0.192 4.489 4.640 0.068 0.000 0.203 36 D C 0.432 176.771 176.300 0.065 0.000 0.967 36 D CA 2.160 56.207 54.000 0.079 0.000 0.840 36 D CB 0.643 41.480 40.800 0.062 0.000 0.972 36 D HN 0.028 8.768 8.370 0.135 -0.289 0.482 37 K N -0.285 120.165 120.400 0.084 0.000 2.414 37 K HA 0.211 4.546 4.320 0.026 0.000 0.251 37 K C -1.813 174.828 176.600 0.068 0.000 1.037 37 K CA -1.455 54.869 56.287 0.062 0.000 0.980 37 K CB 0.123 32.671 32.500 0.080 0.000 1.280 37 K HN -0.309 8.009 8.250 0.112 0.000 0.451 38 c N 5.925 124.539 118.600 0.024 0.000 2.373 38 c HA 0.518 5.325 4.570 0.053 -0.205 0.354 38 c C 0.098 174.151 174.090 -0.062 0.000 1.249 38 c CA -0.287 56.048 56.329 0.010 0.000 1.784 38 c CB -1.065 41.444 42.510 -0.002 0.000 2.408 38 c HN 0.547 8.783 8.230 0.011 0.000 0.542 39 V N 6.694 126.553 119.914 -0.091 0.000 2.815 39 V HA 0.387 4.401 4.120 -0.177 0.000 0.314 39 V C -1.794 174.270 176.094 -0.049 0.000 1.064 39 V CA -1.245 60.943 62.300 -0.187 0.000 0.952 39 V CB 3.624 35.100 31.823 -0.578 0.000 1.020 39 V HN 0.566 8.761 8.190 0.008 0.000 0.439 40 c N 1.752 120.332 118.600 -0.034 0.000 2.642 40 c HA 0.621 5.355 4.570 0.011 -0.157 0.344 40 c C -0.658 173.435 174.090 0.006 0.000 1.110 40 c CA -1.052 55.278 56.329 0.001 0.000 1.298 40 c CB 2.306 44.820 42.510 0.007 0.000 1.827 40 c HN 0.191 8.393 8.230 -0.048 0.000 0.467 41 A N 4.235 127.035 122.820 -0.034 0.000 2.488 41 A HA 0.141 4.345 4.320 -0.193 0.000 0.249 41 A C -0.148 177.353 177.584 -0.139 0.000 1.083 41 A CA 0.206 52.151 52.037 -0.153 0.000 0.768 41 A CB 0.797 19.681 19.000 -0.194 0.000 1.017 41 A HN 0.650 8.787 8.150 -0.022 0.000 0.496 42 Y N 0.662 120.961 120.300 -0.002 0.000 2.506 42 Y HA 0.016 4.560 4.550 -0.009 0.000 0.333 42 Y C -0.770 175.128 175.900 -0.002 0.000 1.177 42 Y CA -3.183 54.914 58.100 -0.006 0.000 1.292 42 Y CB -2.338 36.117 38.460 -0.008 0.000 1.124 42 Y HN 0.451 8.309 8.280 -0.703 0.000 0.507 43 S N 2.145 117.777 115.700 -0.112 0.000 2.647 43 S HA -0.199 4.226 4.470 -0.076 0.000 0.251 43 S C -0.801 173.802 174.600 0.005 0.000 1.320 43 S CA 0.838 58.995 58.200 -0.072 0.000 0.968 43 S CB 0.402 63.544 63.200 -0.097 0.000 1.005 43 S HN -0.677 7.376 8.310 -0.183 0.148 0.576 44 N N -0.407 118.292 118.700 -0.001 0.000 2.571 44 N HA 0.195 4.944 4.740 0.015 0.000 0.286 44 N C -2.267 173.245 175.510 0.003 0.000 1.138 44 N CA -1.470 51.587 53.050 0.011 0.000 0.859 44 N CB 1.581 40.082 38.487 0.022 0.000 1.414 44 N HN -0.112 8.260 8.380 -0.013 0.000 0.529 45 P HA 0.353 4.778 4.420 0.007 0.000 0.272 45 P C -2.652 174.646 177.300 -0.003 0.000 1.223 45 P CA -1.007 62.094 63.100 0.003 0.000 0.784 45 P CB -0.350 31.352 31.700 0.002 0.000 0.923 46 P HA -0.070 4.329 4.420 -0.018 0.010 0.272 46 P C -1.193 176.100 177.300 -0.013 0.000 1.240 46 P CA -0.421 62.676 63.100 -0.006 0.000 0.791 46 P CB 1.353 33.059 31.700 0.010 0.000 0.978 47 Q N -2.188 117.599 119.800 -0.021 0.000 2.377 47 Q HA 0.471 4.930 4.340 -0.004 -0.122 0.271 47 Q C -1.260 174.741 176.000 0.002 0.000 1.077 47 Q CA -1.498 54.299 55.803 -0.010 0.000 0.820 47 Q CB 4.366 33.093 28.738 -0.018 0.000 1.347 47 Q HN -0.208 8.043 8.270 -0.032 0.000 0.444 48 c N 0.377 118.987 118.600 0.018 0.000 2.931 48 c HA 0.485 5.242 4.570 0.039 -0.163 0.370 48 c C -1.611 172.514 174.090 0.057 0.000 1.071 48 c CA -0.212 56.135 56.329 0.030 0.000 1.266 48 c CB 3.652 46.163 42.510 0.002 0.000 1.691 48 c HN 0.408 8.648 8.230 0.017 0.000 0.511 49 Q N 0.925 120.790 119.800 0.109 0.000 2.342 49 Q HA 0.494 4.900 4.340 0.110 0.000 0.267 49 Q C -0.667 175.448 176.000 0.192 0.000 1.038 49 Q CA -1.609 54.291 55.803 0.161 0.000 0.832 49 Q CB 4.406 33.312 28.738 0.279 0.000 1.323 49 Q HN 0.661 9.001 8.270 0.116 0.000 0.448 50 c N 5.937 124.629 118.600 0.153 0.000 2.305 50 c HA 0.306 5.122 4.570 0.174 -0.142 0.378 50 c C 1.309 175.521 174.090 0.203 0.000 1.047 50 c CA 0.931 57.359 56.329 0.166 0.000 1.385 50 c CB -2.538 40.045 42.510 0.122 0.000 1.825 50 c HN 0.773 9.071 8.230 0.114 0.000 0.508 51 Y N 5.365 125.689 120.300 0.040 0.000 2.114 51 Y HA -0.468 4.102 4.550 0.034 0.000 0.282 51 Y C 0.508 176.437 175.900 0.048 0.000 1.165 51 Y CA 2.787 60.910 58.100 0.038 0.000 1.148 51 Y CB -0.012 38.466 38.460 0.031 0.000 0.972 51 Y HN 0.301 8.852 8.280 0.452 0.000 0.504 52 D N -2.125 118.404 120.400 0.217 0.000 2.382 52 D HA 0.034 4.753 4.640 0.133 0.000 0.245 52 D C -0.587 175.798 176.300 0.142 0.000 1.120 52 D CA 0.138 54.229 54.000 0.152 0.000 0.890 52 D CB 0.968 41.850 40.800 0.138 0.000 1.201 52 D HN -0.650 7.843 8.370 0.239 0.020 0.433 53 T N 1.860 116.484 114.554 0.117 0.000 2.828 53 T HA -0.123 4.303 4.350 0.127 0.000 0.290 53 T C -0.761 174.050 174.700 0.185 0.000 1.019 53 T CA 0.484 62.658 62.100 0.123 0.000 1.031 53 T CB 1.541 70.455 68.868 0.076 0.000 1.001 53 T HN -0.134 8.163 8.240 0.094 0.000 0.531 54 H N 0.265 119.380 119.070 0.076 0.000 2.966 54 H HA 0.238 4.847 4.556 0.087 0.000 0.330 54 H C -1.569 173.816 175.328 0.094 0.000 1.292 54 H CA -0.010 56.097 56.048 0.098 0.000 1.127 54 H CB 4.449 34.296 29.762 0.142 0.000 1.863 54 H HN 0.629 9.036 8.280 0.211 0.000 0.543 55 K N -0.226 120.311 120.400 0.229 0.000 3.239 55 K HA 0.249 4.663 4.320 0.157 0.000 0.204 55 K C -1.498 175.317 176.600 0.359 0.000 1.126 55 K CA -0.161 56.248 56.287 0.204 0.000 0.948 55 K CB -0.135 32.423 32.500 0.095 0.000 0.818 55 K HN 0.254 8.555 8.250 0.085 0.000 0.480 56 F N -0.387 119.683 119.950 0.200 0.000 2.711 56 F HA 0.176 4.691 4.527 -0.020 0.000 0.313 56 F C -2.778 172.998 175.800 -0.040 0.000 1.141 56 F CA -0.547 57.484 58.000 0.051 0.000 0.941 56 F CB 2.962 41.997 39.000 0.058 0.000 1.349 56 F HN -0.586 7.975 8.300 0.435 0.000 0.464 57 c N 3.412 121.790 118.600 -0.369 0.000 2.535 57 c HA 0.231 4.790 4.570 -0.019 0.000 0.319 57 c C -2.029 171.894 174.090 -0.278 0.000 1.171 57 c CA -0.832 55.373 56.329 -0.207 0.000 1.394 57 c CB 1.027 43.410 42.510 -0.211 0.000 1.990 57 c HN -0.034 7.545 8.230 -1.084 0.000 0.466 58 Y N 6.622 126.929 120.300 0.011 0.000 2.352 58 Y HA 0.102 4.700 4.550 0.080 0.000 0.326 58 Y C 0.087 175.972 175.900 -0.025 0.000 1.166 58 Y CA -0.202 57.914 58.100 0.027 0.000 1.182 58 Y CB 2.294 40.757 38.460 0.005 0.000 1.216 58 Y HN 0.473 8.893 8.280 0.234 0.000 0.474 59 K N 1.261 121.741 120.400 0.133 0.000 2.455 59 K HA -0.198 4.131 4.320 0.015 0.000 0.269 59 K C -0.110 176.503 176.600 0.022 0.000 0.972 59 K CA 0.599 56.916 56.287 0.051 0.000 0.938 59 K CB 0.403 32.924 32.500 0.036 0.000 0.931 59 K HN 0.244 8.604 8.250 0.183 0.000 0.507 60 A N 0.545 123.343 122.820 -0.035 0.000 2.366 60 A HA -0.002 4.408 4.320 -0.061 -0.126 0.272 60 A C -0.577 176.851 177.584 -0.261 0.000 1.135 60 A CA 0.311 52.281 52.037 -0.112 0.000 0.804 60 A CB 0.697 19.646 19.000 -0.084 0.000 1.064 60 A HN 0.058 8.191 8.150 -0.029 0.000 0.499 61 c N 3.606 122.058 118.600 -0.246 0.000 2.383 61 c HA 0.236 4.578 4.570 -0.380 0.000 0.330 61 c C -0.719 173.249 174.090 -0.204 0.000 1.168 61 c CA -1.628 54.544 56.329 -0.262 0.000 1.374 61 c CB 0.904 43.351 42.510 -0.106 0.000 2.014 61 c HN 0.404 8.657 8.230 -0.148 -0.112 0.439 62 H N 5.445 124.525 119.070 0.017 0.000 3.017 62 H HA 0.090 4.803 4.556 0.015 -0.148 0.276 62 H C 0.547 175.883 175.328 0.014 0.000 1.062 62 H CA 0.246 56.303 56.048 0.015 0.000 1.486 62 H CB -0.387 29.382 29.762 0.011 0.000 1.507 62 H HN 0.270 8.279 8.280 -0.453 0.000 0.508 63 N N 6.411 125.179 118.700 0.114 0.000 2.022 63 N HA -0.250 4.523 4.740 0.054 0.000 0.195 63 N C 0.445 175.992 175.510 0.061 0.000 1.063 63 N CA 1.637 54.728 53.050 0.068 0.000 0.851 63 N CB 0.473 38.989 38.487 0.049 0.000 1.050 63 N HN 0.114 8.564 8.380 0.115 0.000 0.425 64 S N -0.194 115.538 115.700 0.054 0.000 2.568 64 S HA 0.138 4.627 4.470 0.031 0.000 0.302 64 S C -0.378 174.238 174.600 0.027 0.000 1.082 64 S CA -0.556 57.665 58.200 0.034 0.000 1.009 64 S CB 2.541 65.754 63.200 0.023 0.000 1.069 64 S HN -0.043 8.302 8.310 0.058 0.000 0.500 65 E N 4.476 124.685 120.200 0.014 0.000 2.710 65 E HA -0.225 4.120 4.350 -0.008 0.000 0.299 65 E C -0.661 175.934 176.600 -0.007 0.000 1.132 65 E CA 1.964 58.363 56.400 -0.001 0.000 1.220 65 E CB -1.805 27.894 29.700 -0.002 0.000 1.058 65 E HN 0.658 9.027 8.360 0.015 0.000 0.472 66 I N -0.738 119.826 120.570 -0.010 0.000 4.643 66 I HA 0.026 4.186 4.170 -0.016 0.000 0.299 66 I C -0.944 175.161 176.117 -0.019 0.000 1.128 66 I CA 0.550 61.843 61.300 -0.011 0.000 1.368 66 I CB 2.305 40.305 38.000 -0.000 0.000 1.763 66 I HN 0.211 8.346 8.210 -0.007 0.072 0.472 67 E N 0.000 120.195 120.200 -0.008 0.000 2.725 67 E HA 0.000 4.316 4.350 -0.056 0.000 0.291 67 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 67 E CB 0.000 29.722 29.700 0.037 0.000 0.812 67 E HN 0.000 8.367 8.360 0.011 0.000 0.440