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 2fyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SARTcPPNQF ScASGRcIPI SWTcDLDDDc GDRSDESASc AYPTcFPLTQ DATA SEQUENCE FTcNNGRcIN INWRcDNDND cGDNSDEAGc SH 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 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 A N 3.272 126.087 122.820 -0.008 0.000 2.454 2 A HA 0.190 4.508 4.320 -0.005 0.000 0.260 2 A C 0.426 178.005 177.584 -0.009 0.000 1.106 2 A CA 0.305 52.340 52.037 -0.005 0.000 0.780 2 A CB 0.345 19.346 19.000 0.002 0.000 1.044 2 A HN 0.478 8.625 8.150 -0.006 0.000 0.498 3 R N 1.500 121.994 120.500 -0.010 0.000 1.254 3 R HA -0.448 3.884 4.340 -0.013 0.000 0.021 3 R C -0.796 175.486 176.300 -0.030 0.000 0.960 3 R CA 2.667 58.757 56.100 -0.016 0.000 1.975 3 R CB -0.905 29.387 30.300 -0.012 0.000 0.151 3 R HN 0.775 9.040 8.270 -0.007 0.000 0.730 4 T N -4.777 109.753 114.554 -0.040 0.000 3.759 4 T HA 0.036 4.359 4.350 -0.045 0.000 0.245 4 T C -2.353 172.313 174.700 -0.058 0.000 0.867 4 T CA 1.245 63.313 62.100 -0.054 0.000 1.116 4 T CB 1.892 70.713 68.868 -0.079 0.000 1.028 4 T HN 0.124 8.303 8.240 -0.035 0.040 0.381 5 c N 4.229 122.786 118.600 -0.073 0.000 2.466 5 c HA 0.395 4.925 4.570 -0.066 0.000 0.379 5 c C -1.879 172.192 174.090 -0.032 0.000 1.251 5 c CA -2.172 54.116 56.329 -0.067 0.000 2.263 5 c CB -0.513 41.933 42.510 -0.106 0.000 2.511 5 c HN -0.031 8.148 8.230 -0.086 0.000 0.573 6 P HA 0.048 4.465 4.420 -0.005 0.000 0.270 6 P C -1.154 176.155 177.300 0.015 0.000 1.221 6 P CA -0.730 62.368 63.100 -0.004 0.000 0.788 6 P CB -0.458 31.239 31.700 -0.005 0.000 0.904 7 P HA -0.231 4.211 4.420 0.036 0.000 0.214 7 P C 0.172 177.503 177.300 0.052 0.000 1.163 7 P CA 2.657 65.777 63.100 0.034 0.000 0.889 7 P CB 0.273 31.989 31.700 0.027 0.000 0.790 8 N N -3.304 115.425 118.700 0.048 0.000 2.375 8 N HA -0.012 4.773 4.740 0.075 0.000 0.220 8 N C -1.626 173.931 175.510 0.078 0.000 1.170 8 N CA 0.001 53.090 53.050 0.065 0.000 0.833 8 N CB -0.027 38.492 38.487 0.053 0.000 1.069 8 N HN 0.015 8.416 8.380 0.036 0.000 0.479 9 Q N -2.198 117.649 119.800 0.077 0.000 2.389 9 Q HA 0.311 4.829 4.340 0.080 -0.131 0.277 9 Q C -2.610 173.467 176.000 0.129 0.000 1.082 9 Q CA -0.840 55.007 55.803 0.072 0.000 0.810 9 Q CB 4.416 33.157 28.738 0.005 0.000 1.374 9 Q HN -0.413 7.702 8.270 0.072 0.198 0.422 10 F N 3.897 123.835 119.950 -0.020 0.000 2.469 10 F HA 0.433 4.966 4.527 0.009 0.000 0.332 10 F C -2.443 173.341 175.800 -0.028 0.000 1.103 10 F CA -1.824 56.173 58.000 -0.005 0.000 0.979 10 F CB 3.786 42.798 39.000 0.021 0.000 1.137 10 F HN 1.287 9.573 8.300 0.180 0.121 0.463 11 S N 7.256 122.410 115.700 -0.911 0.000 2.474 11 S HA 0.636 5.061 4.470 -0.569 -0.296 0.320 11 S C 0.591 174.425 174.600 -1.277 0.000 1.067 11 S CA -1.810 55.906 58.200 -0.806 0.000 1.127 11 S CB 0.015 62.981 63.200 -0.391 0.000 0.971 11 S HN 0.021 7.910 8.310 -0.702 0.000 0.472 12 c N 6.445 124.422 118.600 -1.039 0.000 4.604 12 c HA -0.212 3.978 4.570 -0.634 0.000 0.295 12 c C 1.093 175.054 174.090 -0.215 0.000 1.214 12 c CA 2.481 58.502 56.329 -0.513 0.000 1.858 12 c CB -1.157 41.349 42.510 -0.006 0.000 2.000 12 c HN 0.640 8.377 8.230 -0.673 0.090 0.404 13 A N -1.030 121.727 122.820 -0.106 0.000 2.426 13 A HA -0.003 4.300 4.320 -0.029 0.000 0.247 13 A C -0.643 176.884 177.584 -0.096 0.000 1.389 13 A CA 0.210 52.211 52.037 -0.061 0.000 1.129 13 A CB -1.669 17.316 19.000 -0.026 0.000 0.928 13 A HN 0.617 8.720 8.150 -0.078 0.000 0.557 14 S N -3.150 112.451 115.700 -0.165 0.000 1.794 14 S HA -0.441 3.909 4.470 -0.200 0.000 0.226 14 S C 0.687 175.201 174.600 -0.143 0.000 0.924 14 S CA 3.212 61.320 58.200 -0.154 0.000 1.546 14 S CB -1.468 61.679 63.200 -0.088 0.000 2.033 14 S HN 0.153 8.177 8.310 -0.233 0.146 0.543 15 G N -1.196 107.540 108.800 -0.106 0.000 2.551 15 G HA2 -0.125 3.787 3.960 -0.081 0.000 0.216 15 G HA3 -0.125 3.797 3.960 -0.064 0.000 0.216 15 G C -1.060 173.781 174.900 -0.098 0.000 1.137 15 G CA 0.002 45.050 45.100 -0.086 0.000 0.798 15 G HN -0.085 8.025 8.290 -0.091 0.125 0.536 16 R N -1.473 118.955 120.500 -0.120 0.000 2.349 16 R HA 0.089 4.376 4.340 -0.088 0.000 0.299 16 R C -1.742 174.453 176.300 -0.176 0.000 1.027 16 R CA -0.654 55.377 56.100 -0.115 0.000 0.958 16 R CB 1.486 31.740 30.300 -0.077 0.000 1.047 16 R HN -0.653 7.507 8.270 -0.132 0.030 0.468 17 c N 6.790 125.303 118.600 -0.145 0.000 2.386 17 c HA 0.687 5.306 4.570 -0.202 -0.170 0.318 17 c C -0.901 173.093 174.090 -0.161 0.000 1.128 17 c CA -2.118 54.116 56.329 -0.158 0.000 1.438 17 c CB -0.603 41.834 42.510 -0.122 0.000 1.987 17 c HN 0.423 8.584 8.230 -0.116 0.000 0.426 18 I N 3.724 124.199 120.570 -0.157 0.000 3.002 18 I HA 0.647 4.583 4.170 -0.390 0.000 0.310 18 I C -3.342 172.639 176.117 -0.227 0.000 1.087 18 I CA -3.717 57.414 61.300 -0.283 0.000 1.017 18 I CB 2.466 40.317 38.000 -0.249 0.000 1.226 18 I HN 1.126 9.154 8.210 -0.123 0.109 0.443 19 P HA 0.112 4.645 4.420 -0.034 -0.133 0.275 19 P C -0.654 176.711 177.300 0.107 0.000 1.228 19 P CA -0.667 62.347 63.100 -0.143 0.000 0.786 19 P CB 0.306 31.939 31.700 -0.112 0.000 0.927 20 I N 1.306 122.002 120.570 0.210 0.000 2.436 20 I HA -0.172 4.153 4.170 0.259 0.000 0.289 20 I C -0.550 175.786 176.117 0.365 0.000 1.083 20 I CA 1.223 62.688 61.300 0.274 0.000 1.372 20 I CB -0.718 37.422 38.000 0.234 0.000 1.408 20 I HN -0.370 7.937 8.210 0.162 0.000 0.516 21 S N 5.557 121.516 115.700 0.431 0.000 3.589 21 S HA -0.062 4.994 4.470 0.976 0.000 0.139 21 S C -1.234 173.516 174.600 0.249 0.000 0.778 21 S CA 1.123 59.631 58.200 0.513 0.000 1.116 21 S CB 0.174 63.580 63.200 0.342 0.000 0.705 21 S HN 0.164 8.646 8.310 0.287 0.000 0.672 22 W N -0.053 121.228 121.300 -0.032 0.000 3.047 22 W HA 0.067 4.671 4.660 -0.092 0.000 0.250 22 W C 0.937 177.314 176.519 -0.238 0.000 1.314 22 W CA 0.732 58.025 57.345 -0.085 0.000 1.540 22 W CB 0.072 29.549 29.460 0.029 0.000 1.127 22 W HN -0.647 7.874 8.180 0.693 0.075 0.679 23 T N -4.533 109.862 114.554 -0.266 0.000 2.595 23 T HA -0.360 3.611 4.350 -0.632 0.000 0.264 23 T C -0.010 174.366 174.700 -0.540 0.000 1.058 23 T CA 2.190 63.900 62.100 -0.650 0.000 1.166 23 T CB -0.084 68.174 68.868 -1.017 0.000 0.863 23 T HN -0.458 7.661 8.240 -0.207 -0.003 0.415 24 c N 1.996 120.083 118.600 -0.854 0.000 2.145 24 c HA 0.171 4.825 4.570 -0.309 -0.269 0.374 24 c C -0.297 173.456 174.090 -0.563 0.000 1.035 24 c CA -0.807 55.108 56.329 -0.690 0.000 1.431 24 c CB -2.596 39.271 42.510 -1.072 0.000 1.789 24 c HN -0.093 7.323 8.230 -1.357 0.000 0.483 25 D N 3.830 124.058 120.400 -0.287 0.000 2.473 25 D HA 0.036 4.484 4.640 -0.320 0.000 0.242 25 D C -0.635 175.583 176.300 -0.137 0.000 1.106 25 D CA -0.472 53.387 54.000 -0.236 0.000 0.854 25 D CB 3.430 44.136 40.800 -0.156 0.000 1.192 25 D HN 0.547 9.140 8.370 -0.177 -0.329 0.503 26 L N -1.514 119.693 121.223 -0.027 0.000 2.719 26 L HA -0.443 3.946 4.340 0.082 0.000 0.708 26 L C -0.891 175.995 176.870 0.026 0.000 1.102 26 L CA 0.655 55.516 54.840 0.036 0.000 1.378 26 L CB -2.267 39.814 42.059 0.037 0.000 2.051 26 L HN 0.384 9.062 8.230 -0.015 -0.457 0.945 27 D N -1.210 119.217 120.400 0.044 0.000 4.059 27 D HA -0.484 4.378 4.640 0.059 -0.186 0.203 27 D C 1.492 177.842 176.300 0.084 0.000 1.123 27 D CA 3.681 57.717 54.000 0.059 0.000 2.357 27 D CB -1.187 39.646 40.800 0.056 0.000 1.180 27 D HN 0.332 8.730 8.370 0.046 0.000 0.422 28 D N 0.840 121.296 120.400 0.093 0.000 2.133 28 D HA -0.293 4.437 4.640 0.150 0.000 0.192 28 D C 1.057 177.474 176.300 0.195 0.000 1.001 28 D CA 2.607 56.700 54.000 0.155 0.000 0.844 28 D CB 0.254 41.182 40.800 0.213 0.000 0.944 28 D HN 0.005 8.330 8.370 0.062 0.083 0.447 29 D N -2.614 117.910 120.400 0.206 0.000 2.088 29 D HA -0.182 4.684 4.640 0.376 0.000 0.196 29 D C 0.101 176.533 176.300 0.220 0.000 0.983 29 D CA 2.375 56.555 54.000 0.301 0.000 0.846 29 D CB 0.536 41.580 40.800 0.407 0.000 0.992 29 D HN -0.506 8.141 8.370 0.147 -0.189 0.448 30 c N -5.001 113.708 118.600 0.180 0.000 2.370 30 c HA 0.012 4.663 4.570 0.135 0.000 0.348 30 c C 0.097 174.252 174.090 0.109 0.000 1.477 30 c CA 0.502 56.919 56.329 0.147 0.000 2.302 30 c CB 1.818 44.437 42.510 0.181 0.000 2.220 30 c HN 0.130 8.462 8.230 0.170 0.000 0.625 31 G N -1.511 107.346 108.800 0.096 0.000 4.332 31 G HA2 -0.142 4.007 3.960 0.071 0.000 0.198 31 G HA3 -0.142 3.858 3.960 0.067 0.000 0.198 31 G C -1.722 173.212 174.900 0.057 0.000 1.460 31 G CA 0.635 45.779 45.100 0.072 0.000 0.900 31 G HN 0.161 8.873 8.290 0.101 -0.362 0.325 32 D N -1.049 119.386 120.400 0.058 0.000 1.502 32 D HA -0.133 4.528 4.640 0.035 0.000 0.842 32 D C 0.332 176.660 176.300 0.047 0.000 0.381 32 D CA 1.265 55.291 54.000 0.042 0.000 1.367 32 D CB -0.110 40.708 40.800 0.030 0.000 0.980 32 D HN -0.252 8.415 8.370 0.073 -0.254 0.382 33 R N -0.385 120.148 120.500 0.055 0.000 2.136 33 R HA -0.246 4.118 4.340 0.039 0.000 0.242 33 R C 1.188 177.526 176.300 0.064 0.000 1.131 33 R CA 3.112 59.244 56.100 0.052 0.000 0.937 33 R CB -0.402 29.929 30.300 0.052 0.000 0.863 33 R HN 0.493 8.798 8.270 0.058 0.000 0.435 34 S N -6.891 108.870 115.700 0.102 0.000 2.653 34 S HA 0.115 4.644 4.470 0.097 0.000 0.259 34 S C 0.376 175.091 174.600 0.192 0.000 1.076 34 S CA 0.865 59.147 58.200 0.137 0.000 1.051 34 S CB 1.829 65.116 63.200 0.146 0.000 0.994 34 S HN -0.042 8.338 8.310 0.118 0.000 0.552 35 D N 0.830 121.354 120.400 0.207 0.000 2.178 35 D HA -0.246 4.428 4.640 0.058 0.000 0.202 35 D C 0.416 176.669 176.300 -0.079 0.000 0.974 35 D CA 2.723 56.776 54.000 0.088 0.000 0.841 35 D CB -0.521 40.366 40.800 0.145 0.000 0.953 35 D HN 0.351 8.834 8.370 0.188 0.000 0.478 36 E N -2.752 117.445 120.200 -0.004 0.000 2.489 36 E HA 0.220 4.555 4.350 -0.025 0.000 0.204 36 E C 0.895 177.490 176.600 -0.008 0.000 1.006 36 E CA 0.088 56.483 56.400 -0.008 0.000 0.936 36 E CB 0.840 30.551 29.700 0.018 0.000 1.002 36 E HN -0.666 7.697 8.360 0.038 0.019 0.488 37 S N -2.224 113.482 115.700 0.011 0.000 2.539 37 S HA 0.120 4.587 4.470 -0.004 0.000 0.221 37 S C -0.383 174.231 174.600 0.024 0.000 0.987 37 S CA 1.065 59.272 58.200 0.013 0.000 0.929 37 S CB 0.920 64.133 63.200 0.022 0.000 0.832 37 S HN -0.306 7.852 8.310 0.030 0.170 0.492 38 A N -0.830 122.008 122.820 0.030 0.000 2.609 38 A HA 0.343 4.690 4.320 0.046 0.000 0.286 38 A C -0.807 176.796 177.584 0.031 0.000 1.138 38 A CA 0.314 52.381 52.037 0.050 0.000 0.960 38 A CB -0.184 18.880 19.000 0.106 0.000 1.208 38 A HN -0.303 7.801 8.150 0.013 0.054 0.541 39 S N -3.338 112.363 115.700 0.003 0.000 2.707 39 S HA -0.057 4.443 4.470 0.050 0.000 0.224 39 S C -0.184 174.445 174.600 0.048 0.000 0.931 39 S CA 0.219 58.429 58.200 0.016 0.000 1.243 39 S CB 0.388 63.556 63.200 -0.053 0.000 0.949 39 S HN -0.392 7.915 8.310 -0.005 0.000 0.384 40 c N 5.256 123.869 118.600 0.020 0.000 2.648 40 c HA -0.011 4.742 4.570 0.304 0.000 0.406 40 c C -0.055 174.026 174.090 -0.014 0.000 1.406 40 c CA 1.349 57.748 56.329 0.116 0.000 1.610 40 c CB -2.526 40.071 42.510 0.146 0.000 2.451 40 c HN 0.060 8.271 8.230 -0.031 0.000 0.608 41 A N 4.373 127.207 122.820 0.024 0.000 2.709 41 A HA 0.191 4.404 4.320 -0.180 0.000 0.241 41 A C -1.699 175.857 177.584 -0.047 0.000 0.879 41 A CA 0.008 51.999 52.037 -0.076 0.000 1.120 41 A CB 0.513 19.507 19.000 -0.010 0.000 1.226 41 A HN 0.534 8.805 8.150 0.202 0.000 0.468 42 Y N -1.445 118.865 120.300 0.016 0.000 2.334 42 Y HA 0.342 4.915 4.550 0.038 0.000 0.328 42 Y C -1.438 174.464 175.900 0.003 0.000 1.130 42 Y CA -4.296 53.822 58.100 0.030 0.000 1.163 42 Y CB 0.382 38.884 38.460 0.071 0.000 1.207 42 Y HN -0.510 7.384 8.280 -0.644 0.000 0.471 43 P HA 0.138 4.601 4.420 0.071 0.000 0.269 43 P C -1.228 176.149 177.300 0.128 0.000 1.478 43 P CA 0.097 63.260 63.100 0.106 0.000 1.045 43 P CB 0.816 32.540 31.700 0.040 0.000 1.512 44 T N -1.498 113.173 114.554 0.194 0.000 3.475 44 T HA 0.081 4.444 4.350 0.022 0.000 0.310 44 T C -0.234 174.456 174.700 -0.017 0.000 0.963 44 T CA -0.288 61.849 62.100 0.062 0.000 0.985 44 T CB 0.239 69.121 68.868 0.025 0.000 1.198 44 T HN -0.284 8.084 8.240 0.351 0.083 0.508 45 c N -1.291 117.280 118.600 -0.047 0.000 5.885 45 c HA -0.319 3.691 4.570 -0.932 0.000 0.328 45 c C -1.784 171.977 174.090 -0.548 0.000 2.433 45 c CA 1.656 57.681 56.329 -0.507 0.000 2.197 45 c CB -1.361 40.978 42.510 -0.284 0.000 3.236 45 c HN 0.078 8.476 8.230 0.280 0.000 0.260 46 F N 0.461 120.161 119.950 -0.417 0.000 2.683 46 F HA 0.205 4.580 4.527 -0.253 0.000 0.333 46 F C -2.511 173.185 175.800 -0.173 0.000 1.160 46 F CA -2.373 55.449 58.000 -0.296 0.000 1.099 46 F CB 2.914 41.723 39.000 -0.319 0.000 1.344 46 F HN -0.385 7.831 8.300 -0.119 0.012 0.534 47 P HA 0.223 4.532 4.420 -0.185 0.000 0.253 47 P C -1.765 175.329 177.300 -0.343 0.000 1.508 47 P CA 0.545 63.467 63.100 -0.297 0.000 0.883 47 P CB -0.233 31.320 31.700 -0.245 0.000 1.519 48 L N -1.930 119.052 121.223 -0.401 0.000 2.296 48 L HA 0.201 4.403 4.340 -0.229 0.000 0.193 48 L C 0.761 177.576 176.870 -0.091 0.000 1.123 48 L CA 1.082 55.776 54.840 -0.243 0.000 0.805 48 L CB 0.831 42.764 42.059 -0.209 0.000 1.004 48 L HN -0.860 6.990 8.230 -0.439 0.116 0.478 49 T N -2.041 112.488 114.554 -0.040 0.000 3.706 49 T HA 0.023 4.354 4.350 -0.032 0.000 0.292 49 T C -2.203 172.463 174.700 -0.057 0.000 0.693 49 T CA 0.592 62.678 62.100 -0.023 0.000 1.126 49 T CB 0.236 69.116 68.868 0.019 0.000 1.043 49 T HN -0.380 7.851 8.240 -0.015 0.000 0.501 50 Q N 5.020 124.778 119.800 -0.071 0.000 2.590 50 Q HA 0.215 4.517 4.340 -0.203 -0.084 0.295 50 Q C -2.216 173.763 176.000 -0.035 0.000 0.973 50 Q CA -1.166 54.562 55.803 -0.126 0.000 0.768 50 Q CB 4.684 33.333 28.738 -0.149 0.000 1.479 50 Q HN -0.210 8.030 8.270 -0.050 0.000 0.419 51 F N 0.613 120.412 119.950 -0.252 0.000 2.561 51 F HA 0.421 4.861 4.527 -0.144 0.000 0.321 51 F C -2.145 173.543 175.800 -0.187 0.000 1.065 51 F CA -1.830 56.054 58.000 -0.194 0.000 0.934 51 F CB 4.279 43.165 39.000 -0.190 0.000 1.215 51 F HN 0.878 8.996 8.300 -0.130 0.103 0.471 52 T N 8.460 122.382 114.554 -1.052 0.000 2.853 52 T HA 0.146 4.232 4.350 -0.439 0.000 0.317 52 T C -1.258 172.948 174.700 -0.823 0.000 1.059 52 T CA -0.347 61.318 62.100 -0.724 0.000 0.954 52 T CB -0.242 68.327 68.868 -0.499 0.000 0.994 52 T HN 0.105 7.353 8.240 -1.653 0.000 0.479 53 c N 7.083 125.452 118.600 -0.385 0.000 2.597 53 c HA -0.174 4.394 4.570 -0.004 0.000 0.412 53 c C 1.212 175.224 174.090 -0.130 0.000 1.348 53 c CA 0.414 56.661 56.329 -0.137 0.000 1.769 53 c CB 0.603 43.094 42.510 -0.032 0.000 2.641 53 c HN -0.158 7.898 8.230 -0.289 0.000 0.612 54 N N 7.688 126.363 118.700 -0.042 0.000 2.463 54 N HA -0.110 4.582 4.740 -0.081 0.000 0.181 54 N C 0.131 175.631 175.510 -0.017 0.000 1.078 54 N CA 2.263 55.291 53.050 -0.036 0.000 0.902 54 N CB -0.062 38.432 38.487 0.012 0.000 0.970 54 N HN 0.478 8.880 8.380 0.037 0.000 0.451 55 N N -1.232 117.467 118.700 -0.001 0.000 2.520 55 N HA -0.151 4.593 4.740 0.006 0.000 0.185 55 N C 0.474 175.978 175.510 -0.009 0.000 1.068 55 N CA 1.115 54.167 53.050 0.004 0.000 0.911 55 N CB 0.568 39.067 38.487 0.019 0.000 0.961 55 N HN -0.792 7.603 8.380 0.011 -0.008 0.446 56 G N -1.249 107.535 108.800 -0.028 0.000 2.192 56 G HA2 -0.212 3.724 3.960 -0.041 0.000 0.193 56 G HA3 -0.212 3.738 3.960 -0.018 0.000 0.193 56 G C -1.003 173.878 174.900 -0.031 0.000 0.999 56 G CA -0.237 44.844 45.100 -0.030 0.000 0.659 56 G HN -0.302 7.777 8.290 -0.042 0.185 0.503 57 R N -0.491 119.987 120.500 -0.036 0.000 2.546 57 R HA 0.197 4.525 4.340 -0.019 0.000 0.266 57 R C -0.981 175.264 176.300 -0.092 0.000 1.086 57 R CA -0.789 55.288 56.100 -0.039 0.000 1.160 57 R CB 1.653 31.940 30.300 -0.020 0.000 1.138 57 R HN -0.649 7.543 8.270 -0.032 0.058 0.567 58 c N -1.026 117.510 118.600 -0.107 0.000 2.411 58 c HA 0.313 4.837 4.570 -0.221 -0.087 0.330 58 c C -0.892 173.047 174.090 -0.252 0.000 1.224 58 c CA -0.586 55.630 56.329 -0.189 0.000 1.770 58 c CB 0.526 42.919 42.510 -0.195 0.000 2.297 58 c HN 0.340 8.527 8.230 -0.071 0.000 0.507 59 I N -3.012 117.358 120.570 -0.334 0.000 3.074 59 I HA 0.508 4.293 4.170 -0.641 0.000 0.310 59 I C -2.086 173.598 176.117 -0.721 0.000 1.153 59 I CA -2.840 58.100 61.300 -0.599 0.000 0.993 59 I CB 3.965 41.590 38.000 -0.624 0.000 1.237 59 I HN 0.882 8.809 8.210 -0.289 0.108 0.443 60 N N 1.075 119.042 118.700 -1.220 0.000 2.492 60 N HA -0.119 4.476 4.740 -0.792 -0.330 0.260 60 N C 0.826 175.875 175.510 -0.767 0.000 1.215 60 N CA 0.875 53.289 53.050 -1.060 0.000 0.923 60 N CB 0.945 38.683 38.487 -1.249 0.000 1.092 60 N HN 0.303 7.651 8.380 -1.721 0.000 0.448 61 I N 2.165 122.491 120.570 -0.407 0.000 3.083 61 I HA -0.195 3.899 4.170 -0.126 0.000 0.273 61 I C -0.406 175.653 176.117 -0.097 0.000 1.297 61 I CA -0.148 61.045 61.300 -0.179 0.000 1.452 61 I CB 0.029 37.975 38.000 -0.090 0.000 1.078 61 I HN 0.079 8.160 8.210 -0.421 -0.123 0.484 62 N N -0.528 118.153 118.700 -0.033 0.000 2.320 62 N HA 0.021 4.814 4.740 0.087 0.000 0.237 62 N C -0.587 175.153 175.510 0.383 0.000 1.129 62 N CA 0.151 53.297 53.050 0.159 0.000 0.854 62 N CB -0.011 38.595 38.487 0.199 0.000 1.083 62 N HN -0.399 8.056 8.380 -0.171 -0.178 0.504 63 W N -1.381 119.859 121.300 -0.099 0.000 3.123 63 W HA 0.181 4.805 4.660 -0.059 0.000 0.383 63 W C -0.817 175.637 176.519 -0.109 0.000 1.102 63 W CA -2.449 54.845 57.345 -0.085 0.000 1.865 63 W CB -0.576 28.839 29.460 -0.075 0.000 1.111 63 W HN -0.229 8.227 8.180 0.167 -0.176 0.621 64 R N 0.481 121.019 120.500 0.063 0.000 2.446 64 R HA 0.147 4.696 4.340 -0.087 -0.261 0.325 64 R C -0.250 176.043 176.300 -0.011 0.000 0.997 64 R CA 0.511 56.589 56.100 -0.036 0.000 1.010 64 R CB -2.111 28.145 30.300 -0.072 0.000 0.946 64 R HN -0.363 7.925 8.270 0.064 0.020 0.422 65 c N 5.772 124.362 118.600 -0.016 0.000 2.617 65 c HA 0.248 4.806 4.570 -0.020 0.000 0.297 65 c C 1.091 175.169 174.090 -0.020 0.000 1.689 65 c CA 0.513 56.832 56.329 -0.017 0.000 2.073 65 c CB 1.010 43.512 42.510 -0.014 0.000 1.751 65 c HN 0.510 8.727 8.230 -0.022 0.000 0.731 66 D N 1.316 121.707 120.400 -0.015 0.000 2.097 66 D HA -0.195 4.442 4.640 -0.004 0.000 0.197 66 D C 0.553 176.840 176.300 -0.021 0.000 0.984 66 D CA 2.628 56.621 54.000 -0.011 0.000 0.826 66 D CB 0.109 40.908 40.800 -0.002 0.000 0.973 66 D HN -0.088 8.428 8.370 -0.012 -0.154 0.460 67 N N -3.549 115.129 118.700 -0.037 0.000 2.416 67 N HA -0.083 4.631 4.740 -0.043 0.000 0.326 67 N C -2.262 173.194 175.510 -0.089 0.000 0.742 67 N CA 0.937 53.958 53.050 -0.048 0.000 0.558 67 N CB 0.800 39.268 38.487 -0.031 0.000 2.406 67 N HN -0.251 8.102 8.380 -0.045 0.000 1.113 68 D N -1.810 118.525 120.400 -0.108 0.000 2.595 68 D HA 0.229 4.700 4.640 -0.282 0.000 0.268 68 D C -1.782 174.366 176.300 -0.253 0.000 1.181 68 D CA -1.807 52.061 54.000 -0.220 0.000 1.085 68 D CB 3.054 43.752 40.800 -0.170 0.000 1.186 68 D HN -0.242 8.578 8.370 -0.071 -0.493 0.621 69 N N -1.572 116.864 118.700 -0.440 0.000 2.476 69 N HA 0.039 4.826 4.740 -0.147 -0.136 0.257 69 N C -1.363 174.148 175.510 0.002 0.000 0.970 69 N CA -0.111 52.754 53.050 -0.308 0.000 0.938 69 N CB 1.479 39.538 38.487 -0.714 0.000 1.144 69 N HN 0.087 8.107 8.380 -0.601 0.000 0.500 70 D N 4.798 125.290 120.400 0.155 0.000 2.772 70 D HA -0.400 4.583 4.640 0.142 -0.257 0.227 70 D C -0.602 175.927 176.300 0.382 0.000 1.114 70 D CA 2.861 57.003 54.000 0.237 0.000 0.832 70 D CB 0.034 40.959 40.800 0.207 0.000 1.154 70 D HN 0.403 8.744 8.370 0.138 0.112 0.514 71 c N 4.142 122.897 118.600 0.258 0.000 3.108 71 c HA 0.278 5.068 4.570 0.368 0.000 0.459 71 c C -0.788 173.407 174.090 0.175 0.000 1.439 71 c CA -0.300 56.182 56.329 0.254 0.000 2.376 71 c CB 2.559 45.183 42.510 0.191 0.000 2.844 71 c HN 0.042 8.762 8.230 0.182 -0.381 0.516 72 G N 4.085 112.960 108.800 0.125 0.000 3.002 72 G HA2 -0.175 3.876 3.960 0.074 0.000 0.224 72 G HA3 -0.175 3.838 3.960 0.087 0.000 0.224 72 G C -1.896 173.046 174.900 0.070 0.000 1.013 72 G CA 0.373 45.526 45.100 0.087 0.000 1.200 72 G HN -0.460 8.086 8.290 0.125 -0.181 0.589 73 D N -2.093 118.345 120.400 0.064 0.000 2.293 73 D HA 0.008 4.673 4.640 0.042 0.000 0.087 73 D C -1.356 174.971 176.300 0.044 0.000 1.480 73 D CA 0.656 54.685 54.000 0.049 0.000 1.256 73 D CB 0.842 41.669 40.800 0.046 0.000 2.592 73 D HN -0.115 8.297 8.370 0.070 0.000 0.209 74 N N -0.768 117.961 118.700 0.049 0.000 2.127 74 N HA 0.039 4.804 4.740 0.041 0.000 0.229 74 N C -0.470 175.074 175.510 0.056 0.000 1.374 74 N CA -0.248 52.828 53.050 0.044 0.000 0.763 74 N CB 1.380 39.887 38.487 0.032 0.000 1.269 74 N HN 0.019 8.433 8.380 0.056 0.000 0.516 75 S N 0.042 115.789 115.700 0.078 0.000 2.477 75 S HA -0.036 4.498 4.470 0.106 0.000 0.162 75 S C 0.853 175.518 174.600 0.108 0.000 0.909 75 S CA 0.447 58.716 58.200 0.116 0.000 1.147 75 S CB 1.420 64.724 63.200 0.172 0.000 0.740 75 S HN -0.490 7.922 8.310 0.080 -0.054 0.478 76 D N 0.725 121.194 120.400 0.115 0.000 2.087 76 D HA -0.258 4.518 4.640 0.011 -0.129 0.192 76 D C 0.413 176.733 176.300 0.033 0.000 0.993 76 D CA 2.564 56.592 54.000 0.046 0.000 0.828 76 D CB 0.056 40.876 40.800 0.034 0.000 0.968 76 D HN 0.572 9.034 8.370 0.153 0.000 0.448 77 E N -4.393 115.835 120.200 0.045 0.000 1.741 77 E HA -0.045 4.324 4.350 0.032 0.000 0.200 77 E C -1.082 175.542 176.600 0.041 0.000 0.960 77 E CA 0.124 56.545 56.400 0.035 0.000 1.186 77 E CB 1.796 31.511 29.700 0.026 0.000 3.975 77 E HN -0.217 8.180 8.360 0.062 0.000 0.827 78 A N -0.548 122.305 122.820 0.055 0.000 3.335 78 A HA -0.314 4.197 4.320 0.072 -0.148 0.228 78 A C -1.253 176.361 177.584 0.050 0.000 1.322 78 A CA 0.893 52.964 52.037 0.057 0.000 1.050 78 A CB -1.252 17.775 19.000 0.045 0.000 1.126 78 A HN 0.293 8.860 8.150 0.064 -0.378 0.793 79 G N -3.598 105.232 108.800 0.049 0.000 2.648 79 G HA2 -0.176 3.960 3.960 0.035 0.000 0.317 79 G HA3 -0.176 3.803 3.960 0.031 0.000 0.317 79 G C -1.057 173.860 174.900 0.028 0.000 1.216 79 G CA -0.487 44.634 45.100 0.035 0.000 1.210 79 G HN -0.834 7.572 8.290 0.051 -0.085 0.583 80 c N 6.639 125.252 118.600 0.022 0.000 2.658 80 c HA 0.061 4.822 4.570 0.040 -0.167 0.376 80 c C -0.007 174.106 174.090 0.039 0.000 1.202 80 c CA -0.140 56.205 56.329 0.027 0.000 1.435 80 c CB -2.744 39.769 42.510 0.006 0.000 2.076 80 c HN 0.419 9.286 8.230 0.019 -0.626 0.569 81 S N 5.576 121.318 115.700 0.069 0.000 2.638 81 S HA 0.327 4.831 4.470 0.057 0.000 0.298 81 S C -1.462 173.243 174.600 0.175 0.000 1.111 81 S CA 0.034 58.280 58.200 0.077 0.000 1.027 81 S CB 1.690 64.910 63.200 0.033 0.000 1.064 81 S HN 0.205 8.554 8.310 0.066 0.000 0.525 82 H N 0.000 119.058 119.070 -0.019 0.000 2.539 82 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 82 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 82 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 82 H HN 0.000 8.350 8.280 0.116 0.000 0.496