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 1ttf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSDVPRDLEV VAATPTSLLI SWDAPAVTVR YYRITYGETG GNSPVQEFTV DATA SEQUENCE PGSKSTATIS GLKPGVDYTI TVYAVTGRGD SPASSKPISI NYRT 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 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 S N 4.791 120.488 115.700 -0.005 0.000 2.510 2 S HA 0.013 4.478 4.470 -0.008 0.000 0.279 2 S C -0.935 173.668 174.600 0.004 0.000 1.284 2 S CA 0.718 58.915 58.200 -0.005 0.000 1.059 2 S CB 0.420 63.615 63.200 -0.009 0.000 0.901 2 S HN -0.158 8.149 8.310 -0.006 0.000 0.491 3 D N 6.299 126.706 120.400 0.012 0.000 3.181 3 D HA 0.105 4.759 4.640 0.024 0.000 0.285 3 D C -0.983 175.346 176.300 0.049 0.000 1.636 3 D CA 0.415 54.430 54.000 0.025 0.000 0.848 3 D CB 1.019 41.831 40.800 0.020 0.000 1.521 3 D HN 0.386 8.761 8.370 0.009 0.000 0.485 4 V N -0.716 119.230 119.914 0.054 0.000 2.500 4 V HA 0.153 4.351 4.120 0.130 0.000 0.243 4 V C -2.009 174.185 176.094 0.166 0.000 1.039 4 V CA 1.253 63.619 62.300 0.110 0.000 1.053 4 V CB -1.611 30.254 31.823 0.070 0.000 0.695 4 V HN 0.129 8.337 8.190 0.030 0.000 0.463 5 P HA 0.168 4.694 4.420 0.178 0.000 0.295 5 P C -1.699 175.656 177.300 0.093 0.000 1.354 5 P CA -0.380 62.787 63.100 0.111 0.000 0.814 5 P CB -0.599 31.124 31.700 0.038 0.000 0.935 6 R N 2.943 123.519 120.500 0.127 0.000 2.753 6 R HA 0.113 4.489 4.340 0.060 0.000 0.272 6 R C -1.891 174.467 176.300 0.097 0.000 1.034 6 R CA -0.348 55.803 56.100 0.085 0.000 0.869 6 R CB 1.395 31.731 30.300 0.060 0.000 1.264 6 R HN -0.391 7.997 8.270 0.196 0.000 0.481 7 D N -3.399 117.036 120.400 0.059 0.000 2.907 7 D HA -0.207 4.496 4.640 0.025 -0.048 0.226 7 D C -1.077 175.270 176.300 0.077 0.000 1.141 7 D CA 1.077 55.106 54.000 0.047 0.000 0.779 7 D CB 0.027 40.846 40.800 0.031 0.000 1.095 7 D HN 0.258 8.653 8.370 0.041 0.000 0.430 8 L N -2.240 119.027 121.223 0.075 0.000 2.295 8 L HA 0.281 4.896 4.340 0.159 -0.180 0.288 8 L C 0.311 177.184 176.870 0.004 0.000 1.079 8 L CA 0.214 55.102 54.840 0.079 0.000 0.830 8 L CB -0.091 41.995 42.059 0.046 0.000 1.200 8 L HN -0.354 7.893 8.230 0.055 0.016 0.438 9 E N 4.896 125.101 120.200 0.009 0.000 2.449 9 E HA 0.263 4.539 4.350 -0.122 0.000 0.278 9 E C -1.817 174.761 176.600 -0.036 0.000 0.992 9 E CA -1.158 55.209 56.400 -0.054 0.000 0.807 9 E CB 4.162 33.837 29.700 -0.041 0.000 1.350 9 E HN -0.074 8.320 8.360 0.058 0.000 0.462 10 V N 2.292 122.166 119.914 -0.066 0.000 2.427 10 V HA 0.097 4.219 4.120 0.004 0.000 0.286 10 V C 0.348 176.443 176.094 0.001 0.000 1.034 10 V CA -0.567 61.724 62.300 -0.015 0.000 0.893 10 V CB 0.679 32.507 31.823 0.007 0.000 0.982 10 V HN 0.360 8.483 8.190 -0.113 0.000 0.452 11 V N 6.132 126.052 119.914 0.009 0.000 2.599 11 V HA 0.180 4.301 4.120 0.002 0.000 0.245 11 V C -0.288 175.813 176.094 0.012 0.000 1.046 11 V CA 0.467 62.770 62.300 0.006 0.000 1.065 11 V CB 0.050 31.873 31.823 0.000 0.000 0.703 11 V HN 0.449 8.647 8.190 0.013 0.000 0.464 12 A N -1.750 121.080 122.820 0.017 0.000 2.441 12 A HA 0.045 4.383 4.320 0.030 0.000 0.295 12 A C -2.812 174.783 177.584 0.019 0.000 0.992 12 A CA -0.009 52.040 52.037 0.021 0.000 0.603 12 A CB 1.065 20.072 19.000 0.012 0.000 1.385 12 A HN -0.663 7.497 8.150 0.017 0.000 0.470 13 A N -1.222 121.610 122.820 0.020 0.000 2.387 13 A HA 0.954 5.358 4.320 0.006 -0.081 0.303 13 A C -1.223 176.365 177.584 0.007 0.000 1.145 13 A CA -1.111 50.934 52.037 0.014 0.000 0.801 13 A CB 2.530 21.545 19.000 0.024 0.000 1.342 13 A HN 0.232 8.396 8.150 0.022 0.000 0.440 14 T N -3.216 111.338 114.554 0.001 0.000 2.821 14 T HA 0.364 4.716 4.350 0.003 0.000 0.306 14 T C -2.962 171.738 174.700 0.000 0.000 1.313 14 T CA -2.742 59.358 62.100 -0.000 0.000 1.012 14 T CB -0.092 68.772 68.868 -0.006 0.000 1.298 14 T HN 0.499 8.738 8.240 -0.002 0.000 0.502 15 P HA -0.130 4.294 4.420 0.007 0.000 0.250 15 P C -1.012 176.289 177.300 0.002 0.000 1.161 15 P CA 0.947 64.049 63.100 0.004 0.000 0.863 15 P CB -0.550 31.152 31.700 0.003 0.000 0.827 16 T N -2.099 112.458 114.554 0.005 0.000 3.970 16 T HA -0.380 3.977 4.350 0.012 0.000 0.361 16 T C -1.599 173.094 174.700 -0.012 0.000 0.758 16 T CA 1.288 63.391 62.100 0.004 0.000 1.940 16 T CB -1.409 67.463 68.868 0.007 0.000 1.821 16 T HN -0.205 8.041 8.240 0.010 0.000 0.818 17 S N -4.563 111.125 115.700 -0.020 0.000 2.579 17 S HA 0.331 4.914 4.470 -0.056 -0.146 0.290 17 S C -3.058 171.516 174.600 -0.043 0.000 1.123 17 S CA -0.184 57.993 58.200 -0.039 0.000 0.894 17 S CB 3.016 66.198 63.200 -0.031 0.000 1.095 17 S HN -0.192 8.110 8.310 -0.013 0.000 0.450 18 L N 2.354 123.536 121.223 -0.068 0.000 2.388 18 L HA 0.470 4.793 4.340 -0.029 0.000 0.264 18 L C -2.913 173.927 176.870 -0.050 0.000 0.998 18 L CA -0.695 54.111 54.840 -0.057 0.000 0.817 18 L CB 5.120 47.126 42.059 -0.088 0.000 1.338 18 L HN 0.954 9.129 8.230 -0.093 0.000 0.414 19 L N 3.780 124.992 121.223 -0.020 0.000 2.316 19 L HA 0.622 5.127 4.340 -0.005 -0.169 0.280 19 L C -1.303 175.581 176.870 0.023 0.000 1.006 19 L CA -1.062 53.777 54.840 -0.002 0.000 0.836 19 L CB 2.061 44.119 42.059 -0.002 0.000 1.221 19 L HN -0.165 8.060 8.230 -0.009 0.000 0.418 20 I N -0.358 120.246 120.570 0.057 0.000 2.562 20 I HA 0.727 4.938 4.170 0.069 0.000 0.301 20 I C -1.740 174.501 176.117 0.206 0.000 1.003 20 I CA -1.952 59.411 61.300 0.106 0.000 1.127 20 I CB 2.954 41.010 38.000 0.093 0.000 1.304 20 I HN -0.004 8.243 8.210 0.060 0.000 0.446 21 S N 0.562 116.387 115.700 0.208 0.000 2.548 21 S HA 0.621 5.198 4.470 0.178 0.000 0.276 21 S C -1.232 173.540 174.600 0.287 0.000 1.129 21 S CA -0.930 57.378 58.200 0.180 0.000 0.931 21 S CB 2.515 65.713 63.200 -0.004 0.000 1.068 21 S HN -0.153 8.248 8.310 0.152 0.000 0.480 22 W N 1.505 122.763 121.300 -0.071 0.000 4.007 22 W HA 0.717 5.494 4.660 -0.054 -0.150 0.565 22 W C -2.014 174.459 176.519 -0.077 0.000 2.287 22 W CA -1.062 56.242 57.345 -0.069 0.000 0.957 22 W CB 1.186 30.604 29.460 -0.070 0.000 2.578 22 W HN -0.062 7.935 8.180 -0.305 0.000 0.609 23 D N -0.680 119.666 120.400 -0.090 0.000 2.559 23 D HA 0.208 4.667 4.640 -0.302 0.000 0.250 23 D C -1.747 174.430 176.300 -0.205 0.000 1.135 23 D CA -1.262 52.624 54.000 -0.189 0.000 0.955 23 D CB 3.707 44.515 40.800 0.012 0.000 1.442 23 D HN -0.098 8.566 8.370 0.490 0.000 0.471 24 A N 0.113 122.844 122.820 -0.148 0.000 2.768 24 A HA 0.397 4.759 4.320 0.071 0.000 0.299 24 A C -2.631 174.957 177.584 0.007 0.000 1.171 24 A CA -2.214 49.790 52.037 -0.055 0.000 0.759 24 A CB 0.191 19.087 19.000 -0.172 0.000 1.267 24 A HN 0.051 8.119 8.150 -0.137 0.000 0.421 25 P HA -0.034 4.397 4.420 0.019 0.000 0.273 25 P C -0.487 176.831 177.300 0.029 0.000 1.252 25 P CA -0.545 62.579 63.100 0.040 0.000 0.809 25 P CB 0.755 32.488 31.700 0.054 0.000 1.017 26 A N -2.748 120.082 122.820 0.016 0.000 2.123 26 A HA -0.071 4.254 4.320 0.008 0.000 0.214 26 A C -0.241 177.351 177.584 0.014 0.000 1.152 26 A CA 0.402 52.445 52.037 0.010 0.000 0.728 26 A CB -0.187 18.815 19.000 0.003 0.000 0.814 26 A HN 0.035 8.194 8.150 0.014 0.000 0.464 27 V N -3.074 116.851 119.914 0.017 0.000 2.557 27 V HA -0.022 4.099 4.120 0.002 0.000 0.301 27 V C -0.476 175.625 176.094 0.011 0.000 1.026 27 V CA -0.903 61.402 62.300 0.009 0.000 1.137 27 V CB 0.016 31.841 31.823 0.004 0.000 0.917 27 V HN -0.641 7.526 8.190 0.021 0.036 0.484 28 T N 6.850 121.405 114.554 0.000 0.000 2.866 28 T HA -0.237 4.121 4.350 0.013 0.000 0.241 28 T C -0.423 174.264 174.700 -0.021 0.000 1.018 28 T CA 0.426 62.525 62.100 -0.002 0.000 1.368 28 T CB -1.629 67.234 68.868 -0.009 0.000 1.025 28 T HN 0.101 8.338 8.240 -0.003 0.000 0.575 29 V N 5.180 125.097 119.914 0.005 0.000 2.572 29 V HA -0.206 3.860 4.120 -0.091 0.000 0.291 29 V C 0.218 176.247 176.094 -0.107 0.000 1.039 29 V CA -0.840 61.438 62.300 -0.038 0.000 1.055 29 V CB -0.233 31.643 31.823 0.088 0.000 0.969 29 V HN 0.042 8.255 8.190 0.042 0.003 0.482 30 R N 5.776 126.095 120.500 -0.301 0.000 2.113 30 R HA -0.302 3.862 4.340 -0.293 0.000 0.231 30 R C -0.024 176.036 176.300 -0.400 0.000 1.129 30 R CA 2.435 58.210 56.100 -0.541 0.000 0.915 30 R CB 0.736 30.322 30.300 -1.190 0.000 0.837 30 R HN 0.183 8.261 8.270 -0.320 0.000 0.430 31 Y N -10.274 110.037 120.300 0.018 0.000 2.677 31 Y HA 0.322 5.044 4.550 0.165 -0.073 0.334 31 Y C -2.260 173.646 175.900 0.011 0.000 1.196 31 Y CA -1.836 56.310 58.100 0.078 0.000 1.059 31 Y CB 0.680 39.177 38.460 0.061 0.000 1.315 31 Y HN -0.630 7.131 8.280 -0.865 0.000 0.455 32 Y N -2.347 118.117 120.300 0.273 0.000 2.528 32 Y HA 0.440 5.199 4.550 0.156 -0.116 0.335 32 Y C -0.826 175.111 175.900 0.061 0.000 1.093 32 Y CA -1.387 56.808 58.100 0.159 0.000 1.134 32 Y CB 4.840 43.398 38.460 0.164 0.000 1.253 32 Y HN 0.724 9.305 8.280 0.502 0.000 0.478 33 R N 2.061 122.637 120.500 0.126 0.000 2.507 33 R HA 0.337 4.735 4.340 -0.118 -0.129 0.298 33 R C -2.084 174.121 176.300 -0.159 0.000 1.087 33 R CA -0.693 55.378 56.100 -0.047 0.000 0.917 33 R CB 2.595 32.889 30.300 -0.010 0.000 1.173 33 R HN -0.015 8.347 8.270 0.152 0.000 0.472 34 I N 9.263 129.559 120.570 -0.456 0.000 2.315 34 I HA 0.301 4.303 4.170 -0.280 0.000 0.291 34 I C -1.303 174.676 176.117 -0.230 0.000 1.006 34 I CA -0.939 60.071 61.300 -0.484 0.000 1.265 34 I CB 0.626 38.076 38.000 -0.917 0.000 1.387 34 I HN 0.282 8.089 8.210 -0.672 0.000 0.475 35 T N 6.520 121.079 114.554 0.008 0.000 2.861 35 T HA 0.629 5.213 4.350 0.172 -0.131 0.287 35 T C -1.442 173.419 174.700 0.269 0.000 1.003 35 T CA -2.393 59.782 62.100 0.125 0.000 0.977 35 T CB 2.499 71.364 68.868 -0.005 0.000 0.996 35 T HN 0.209 8.444 8.240 -0.009 0.000 0.448 36 Y N 0.072 120.427 120.300 0.092 0.000 2.588 36 Y HA 0.924 5.702 4.550 0.118 -0.158 0.343 36 Y C -2.334 173.665 175.900 0.165 0.000 1.065 36 Y CA -2.888 55.288 58.100 0.125 0.000 1.038 36 Y CB 2.950 41.474 38.460 0.107 0.000 1.297 36 Y HN 0.352 8.543 8.280 -0.149 0.000 0.467 37 G N -2.347 106.625 108.800 0.288 0.000 2.768 37 G HA2 0.129 4.177 3.960 0.147 0.000 0.297 37 G HA3 0.129 4.126 3.960 0.061 0.000 0.297 37 G C -2.957 172.063 174.900 0.200 0.000 1.430 37 G CA 0.093 45.301 45.100 0.181 0.000 1.030 37 G HN -0.283 8.253 8.290 0.410 0.000 0.553 38 E N 3.570 123.793 120.200 0.038 0.000 2.316 38 E HA 0.039 3.863 4.350 -0.876 0.000 0.275 38 E C -0.161 176.306 176.600 -0.222 0.000 1.029 38 E CA -0.204 55.920 56.400 -0.460 0.000 0.871 38 E CB 1.233 30.602 29.700 -0.552 0.000 1.022 38 E HN 0.265 8.705 8.360 0.134 0.000 0.418 39 T N 8.909 123.332 114.554 -0.219 0.000 2.822 39 T HA -0.206 4.103 4.350 -0.068 0.000 0.288 39 T C 0.198 174.837 174.700 -0.101 0.000 0.991 39 T CA 2.660 64.692 62.100 -0.113 0.000 1.176 39 T CB -0.072 68.738 68.868 -0.097 0.000 0.951 39 T HN -0.184 7.876 8.240 -0.300 0.000 0.526 40 G N 4.859 113.620 108.800 -0.065 0.000 4.227 40 G HA2 -0.012 3.918 3.960 -0.050 0.000 0.200 40 G HA3 -0.012 3.913 3.960 -0.057 0.000 0.200 40 G C -0.944 173.935 174.900 -0.035 0.000 0.920 40 G CA 0.398 45.466 45.100 -0.052 0.000 0.953 40 G HN -0.091 8.169 8.290 -0.051 0.000 0.323 41 G N 1.027 109.808 108.800 -0.032 0.000 2.176 41 G HA2 -0.437 3.509 3.960 -0.022 0.000 0.232 41 G HA3 -0.437 3.510 3.960 -0.021 0.000 0.232 41 G C 0.320 175.207 174.900 -0.022 0.000 0.986 41 G CA 0.074 45.160 45.100 -0.024 0.000 0.643 41 G HN 0.215 8.483 8.290 -0.036 0.000 0.522 42 N N -0.389 118.297 118.700 -0.024 0.000 2.216 42 N HA -0.097 4.633 4.740 -0.018 0.000 0.183 42 N C -0.357 175.142 175.510 -0.019 0.000 1.017 42 N CA 1.543 54.581 53.050 -0.020 0.000 0.861 42 N CB 0.619 39.095 38.487 -0.019 0.000 0.986 42 N HN 0.361 8.657 8.380 -0.028 0.067 0.428 43 S N -2.844 112.843 115.700 -0.022 0.000 2.669 43 S HA 0.112 4.567 4.470 -0.024 0.000 0.304 43 S C -2.712 171.870 174.600 -0.030 0.000 1.021 43 S CA -1.012 57.174 58.200 -0.024 0.000 0.854 43 S CB 0.716 63.904 63.200 -0.020 0.000 1.048 43 S HN -0.451 7.844 8.310 -0.024 0.000 0.452 44 P HA 0.196 4.586 4.420 -0.050 0.000 0.269 44 P C -0.552 176.699 177.300 -0.082 0.000 1.209 44 P CA -0.414 62.651 63.100 -0.059 0.000 0.776 44 P CB 0.572 32.231 31.700 -0.068 0.000 0.876 45 V N 2.889 122.728 119.914 -0.126 0.000 2.239 45 V HA -0.162 3.912 4.120 -0.077 0.000 0.236 45 V C 0.356 176.292 176.094 -0.264 0.000 1.040 45 V CA 1.223 63.419 62.300 -0.173 0.000 0.996 45 V CB 0.792 32.484 31.823 -0.220 0.000 0.640 45 V HN 0.285 8.403 8.190 -0.119 0.000 0.456 46 Q N -5.060 114.417 119.800 -0.538 0.000 2.804 46 Q HA 0.215 4.456 4.340 -0.166 0.000 0.302 46 Q C -2.754 173.077 176.000 -0.281 0.000 0.885 46 Q CA -0.418 55.186 55.803 -0.332 0.000 0.759 46 Q CB 3.501 32.140 28.738 -0.165 0.000 1.465 46 Q HN -0.513 7.241 8.270 -0.860 0.000 0.432 47 E N -0.889 119.347 120.200 0.059 0.000 2.412 47 E HA 0.883 5.603 4.350 0.364 -0.151 0.279 47 E C -1.831 175.013 176.600 0.407 0.000 0.984 47 E CA -1.382 55.151 56.400 0.222 0.000 0.788 47 E CB 3.975 33.685 29.700 0.017 0.000 1.277 47 E HN 0.087 8.489 8.360 0.069 0.000 0.455 48 F N -2.023 117.981 119.950 0.090 0.000 2.654 48 F HA 0.481 5.036 4.527 0.047 0.000 0.314 48 F C -1.793 174.057 175.800 0.085 0.000 1.116 48 F CA -0.718 57.328 58.000 0.078 0.000 1.017 48 F CB 1.853 40.914 39.000 0.102 0.000 1.285 48 F HN 0.581 8.787 8.300 -0.157 0.000 0.448 49 T N 0.220 114.825 114.554 0.085 0.000 2.918 49 T HA 0.561 5.064 4.350 -0.036 -0.174 0.283 49 T C -0.889 173.901 174.700 0.150 0.000 1.001 49 T CA -1.801 60.321 62.100 0.036 0.000 1.041 49 T CB 1.073 69.939 68.868 -0.005 0.000 1.028 49 T HN 0.001 8.326 8.240 0.143 0.000 0.511 50 V N 0.614 120.638 119.914 0.184 0.000 2.969 50 V HA 0.315 4.559 4.120 0.206 0.000 0.304 50 V C -1.802 174.452 176.094 0.266 0.000 1.192 50 V CA -3.087 59.352 62.300 0.232 0.000 0.962 50 V CB 3.802 35.788 31.823 0.273 0.000 1.045 50 V HN -0.020 8.287 8.190 0.195 0.000 0.428 51 P HA 0.090 4.669 4.420 0.264 0.000 0.288 51 P C -0.580 176.854 177.300 0.224 0.000 1.448 51 P CA -0.155 63.076 63.100 0.218 0.000 0.764 51 P CB -1.385 30.404 31.700 0.149 0.000 1.472 52 G N -1.437 107.543 108.800 0.300 0.000 2.200 52 G HA2 -0.362 3.759 3.960 0.268 0.000 0.267 52 G HA3 -0.362 3.831 3.960 0.387 0.000 0.267 52 G C 0.395 175.353 174.900 0.097 0.000 0.993 52 G CA 1.078 46.349 45.100 0.285 0.000 0.701 52 G HN -0.069 8.263 8.290 0.341 0.163 0.524 53 S N -2.101 113.651 115.700 0.087 0.000 2.425 53 S HA -0.151 4.327 4.470 0.013 0.000 0.225 53 S C 0.478 175.060 174.600 -0.030 0.000 1.024 53 S CA 1.235 59.451 58.200 0.027 0.000 0.951 53 S CB 0.272 63.500 63.200 0.047 0.000 0.796 53 S HN -0.124 8.188 8.310 0.130 0.075 0.498 54 K N 1.411 121.801 120.400 -0.016 0.000 2.262 54 K HA -0.018 4.246 4.320 -0.094 0.000 0.282 54 K C -0.205 176.213 176.600 -0.304 0.000 1.066 54 K CA -0.655 55.583 56.287 -0.081 0.000 0.901 54 K CB 0.440 32.964 32.500 0.039 0.000 1.089 54 K HN -0.329 7.952 8.250 0.052 0.000 0.476 55 S N 2.319 117.761 115.700 -0.430 0.000 2.470 55 S HA -0.061 3.724 4.470 -1.142 0.000 0.225 55 S C -0.656 173.291 174.600 -1.088 0.000 1.006 55 S CA 1.637 59.336 58.200 -0.834 0.000 0.934 55 S CB 0.271 63.154 63.200 -0.527 0.000 0.778 55 S HN 0.561 8.696 8.310 -0.290 0.000 0.517 56 T N -3.614 110.621 114.554 -0.533 0.000 2.841 56 T HA 0.472 4.748 4.350 -0.282 -0.095 0.276 56 T C -1.159 173.559 174.700 0.031 0.000 1.003 56 T CA -2.563 59.387 62.100 -0.250 0.000 0.995 56 T CB 2.960 71.749 68.868 -0.131 0.000 1.260 56 T HN -0.750 7.244 8.240 -0.351 0.035 0.581 57 A N -0.318 122.591 122.820 0.149 0.000 2.582 57 A HA 0.327 4.727 4.320 0.134 0.000 0.297 57 A C -2.270 175.359 177.584 0.075 0.000 1.059 57 A CA 0.412 52.560 52.037 0.185 0.000 0.705 57 A CB 2.535 21.781 19.000 0.410 0.000 1.279 57 A HN -0.096 8.124 8.150 0.116 0.000 0.404 58 T N 3.021 117.575 114.554 0.000 0.000 2.788 58 T HA 0.533 5.005 4.350 -0.040 -0.147 0.296 58 T C -0.796 173.827 174.700 -0.129 0.000 1.009 58 T CA -0.321 61.747 62.100 -0.054 0.000 0.949 58 T CB 0.166 69.004 68.868 -0.049 0.000 0.946 58 T HN -0.020 8.218 8.240 -0.005 0.000 0.453 59 I N 6.213 126.687 120.570 -0.160 0.000 2.460 59 I HA 0.421 4.421 4.170 -0.283 0.000 0.298 59 I C -2.647 173.360 176.117 -0.183 0.000 0.989 59 I CA -1.168 59.977 61.300 -0.259 0.000 1.173 59 I CB 2.359 40.095 38.000 -0.440 0.000 1.338 59 I HN 0.593 8.727 8.210 -0.127 0.000 0.456 60 S N 6.562 122.180 115.700 -0.136 0.000 2.607 60 S HA 0.288 4.712 4.470 -0.076 0.000 0.273 60 S C -0.576 174.019 174.600 -0.009 0.000 1.148 60 S CA -0.969 57.190 58.200 -0.068 0.000 0.833 60 S CB 2.784 65.954 63.200 -0.051 0.000 1.130 60 S HN 0.312 8.539 8.310 -0.138 0.000 0.470 61 G N -1.443 107.366 108.800 0.016 0.000 2.148 61 G HA2 -0.160 3.828 3.960 0.046 0.000 0.203 61 G HA3 -0.160 3.843 3.960 0.071 0.000 0.203 61 G C -0.600 174.361 174.900 0.102 0.000 0.993 61 G CA -0.069 45.066 45.100 0.058 0.000 0.661 61 G HN 0.161 8.453 8.290 0.003 0.000 0.518 62 L N -6.289 114.983 121.223 0.082 0.000 2.569 62 L HA 0.493 5.006 4.340 0.288 0.000 0.247 62 L C -1.133 175.845 176.870 0.179 0.000 1.135 62 L CA -1.065 53.874 54.840 0.166 0.000 0.812 62 L CB 1.690 43.722 42.059 -0.045 0.000 1.431 62 L HN -0.784 7.415 8.230 0.027 0.048 0.499 63 K N 0.442 121.014 120.400 0.286 0.000 2.425 63 K HA 0.336 4.726 4.320 0.117 0.000 0.259 63 K C -2.046 174.656 176.600 0.170 0.000 0.978 63 K CA -3.277 53.114 56.287 0.173 0.000 0.883 63 K CB 1.027 33.602 32.500 0.126 0.000 1.110 63 K HN -0.100 8.461 8.250 0.519 0.000 0.436 64 P HA -0.044 4.434 4.420 0.097 0.000 0.265 64 P C -0.109 177.228 177.300 0.062 0.000 1.193 64 P CA 0.151 63.299 63.100 0.081 0.000 0.765 64 P CB 0.014 31.743 31.700 0.048 0.000 0.823 65 G N 3.077 111.909 108.800 0.054 0.000 2.638 65 G HA2 -0.392 3.573 3.960 0.008 0.000 0.269 65 G HA3 -0.392 3.578 3.960 0.015 0.000 0.269 65 G C -1.732 173.174 174.900 0.011 0.000 1.141 65 G CA -0.002 45.110 45.100 0.021 0.000 1.081 65 G HN 0.212 8.540 8.290 0.064 0.000 0.527 66 V N -1.364 118.560 119.914 0.016 0.000 3.236 66 V HA 0.138 4.224 4.120 -0.058 0.000 0.287 66 V C -2.479 173.579 176.094 -0.060 0.000 1.491 66 V CA -1.567 60.707 62.300 -0.043 0.000 1.037 66 V CB 3.372 35.147 31.823 -0.081 0.000 1.160 66 V HN -0.449 7.766 8.190 0.042 0.000 0.453 67 D N 4.205 124.530 120.400 -0.125 0.000 2.382 67 D HA -0.060 4.546 4.640 -0.056 0.000 0.245 67 D C -1.686 174.506 176.300 -0.181 0.000 1.120 67 D CA 0.621 54.560 54.000 -0.101 0.000 0.890 67 D CB 0.635 41.382 40.800 -0.087 0.000 1.201 67 D HN 0.188 8.479 8.370 -0.131 0.000 0.433 68 Y N 2.799 123.115 120.300 0.026 0.000 2.421 68 Y HA 0.135 4.731 4.550 0.076 0.000 0.339 68 Y C -1.162 174.799 175.900 0.101 0.000 0.996 68 Y CA -0.702 57.444 58.100 0.077 0.000 1.046 68 Y CB 4.694 43.213 38.460 0.099 0.000 1.226 68 Y HN 0.179 8.541 8.280 0.136 0.000 0.445 69 T N 4.653 119.380 114.554 0.288 0.000 2.767 69 T HA 0.251 4.714 4.350 0.187 0.000 0.284 69 T C -1.552 173.288 174.700 0.234 0.000 0.973 69 T CA -0.554 61.670 62.100 0.207 0.000 0.996 69 T CB 0.679 69.623 68.868 0.127 0.000 0.927 69 T HN 0.203 8.609 8.240 0.276 0.000 0.456 70 I N 5.896 126.576 120.570 0.183 0.000 2.603 70 I HA 0.724 5.145 4.170 0.199 -0.131 0.300 70 I C -2.431 173.744 176.117 0.098 0.000 1.017 70 I CA -2.065 59.325 61.300 0.150 0.000 1.098 70 I CB 3.632 41.692 38.000 0.100 0.000 1.279 70 I HN -0.087 8.221 8.210 0.165 0.000 0.437 71 T N 9.091 123.696 114.554 0.086 0.000 3.109 71 T HA 0.529 5.055 4.350 0.065 -0.137 0.311 71 T C -1.491 173.250 174.700 0.067 0.000 1.011 71 T CA -0.789 61.363 62.100 0.088 0.000 1.026 71 T CB 1.788 70.741 68.868 0.141 0.000 1.047 71 T HN 0.099 8.398 8.240 0.099 0.000 0.448 72 V N 3.785 123.708 119.914 0.015 0.000 2.370 72 V HA 0.637 4.895 4.120 -0.036 -0.160 0.283 72 V C -2.403 173.719 176.094 0.048 0.000 1.023 72 V CA -2.854 59.428 62.300 -0.029 0.000 0.857 72 V CB 0.730 32.434 31.823 -0.199 0.000 0.985 72 V HN 0.244 8.430 8.190 -0.005 0.000 0.443 73 Y N 8.930 129.178 120.300 -0.086 0.000 2.491 73 Y HA 0.155 4.656 4.550 -0.081 0.000 0.334 73 Y C -1.651 174.143 175.900 -0.176 0.000 0.969 73 Y CA -1.335 56.711 58.100 -0.091 0.000 1.241 73 Y CB 0.842 39.263 38.460 -0.065 0.000 1.105 73 Y HN 0.084 8.478 8.280 0.190 0.000 0.503 74 A N 5.804 128.477 122.820 -0.246 0.000 2.260 74 A HA 0.207 3.933 4.320 -0.991 0.000 0.312 74 A C -2.008 175.361 177.584 -0.358 0.000 1.321 74 A CA -1.062 50.619 52.037 -0.592 0.000 0.928 74 A CB 1.021 19.681 19.000 -0.567 0.000 1.158 74 A HN 0.451 8.451 8.150 -0.250 0.000 0.542 75 V N 6.189 125.917 119.914 -0.310 0.000 2.398 75 V HA 0.333 4.362 4.120 -0.151 0.000 0.286 75 V C -0.557 175.335 176.094 -0.337 0.000 1.026 75 V CA -1.894 60.282 62.300 -0.207 0.000 0.868 75 V CB 1.279 33.094 31.823 -0.013 0.000 0.982 75 V HN -0.181 7.797 8.190 -0.353 0.000 0.443 76 T N 2.946 117.356 114.554 -0.239 0.000 2.926 76 T HA 0.231 4.511 4.350 -0.272 -0.093 0.289 76 T C -1.342 173.256 174.700 -0.171 0.000 1.054 76 T CA -2.671 59.300 62.100 -0.215 0.000 1.015 76 T CB 2.865 71.652 68.868 -0.135 0.000 1.167 76 T HN 0.225 8.360 8.240 -0.175 0.000 0.526 77 G N 0.075 108.790 108.800 -0.143 0.000 2.616 77 G HA2 0.225 4.141 3.960 -0.073 0.000 0.294 77 G HA3 0.225 4.124 3.960 -0.101 0.000 0.294 77 G C -1.460 173.399 174.900 -0.067 0.000 1.489 77 G CA 0.256 45.299 45.100 -0.095 0.000 0.836 77 G HN -0.127 8.079 8.290 -0.140 0.000 0.527 78 R N 1.298 121.772 120.500 -0.043 0.000 2.223 78 R HA 0.113 4.434 4.340 -0.031 0.000 0.198 78 R C -0.133 176.155 176.300 -0.021 0.000 0.984 78 R CA 0.820 56.903 56.100 -0.029 0.000 1.018 78 R CB 0.537 30.824 30.300 -0.021 0.000 0.945 78 R HN 0.578 8.825 8.270 -0.038 0.000 0.479 79 G N -1.811 106.978 108.800 -0.019 0.000 4.167 79 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.201 79 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.201 79 G C -1.593 173.306 174.900 -0.001 0.000 1.186 79 G CA 0.046 45.142 45.100 -0.007 0.000 0.979 79 G HN 0.089 8.364 8.290 -0.024 0.000 0.460 80 D N -1.768 118.631 120.400 -0.002 0.000 2.599 80 D HA -0.023 4.625 4.640 0.013 0.000 0.472 80 D C -0.937 175.366 176.300 0.005 0.000 1.161 80 D CA -0.046 53.958 54.000 0.008 0.000 1.048 80 D CB 0.433 41.240 40.800 0.013 0.000 1.602 80 D HN -0.203 8.163 8.370 -0.007 0.000 0.380 81 S N 2.757 118.456 115.700 -0.003 0.000 2.572 81 S HA 0.005 4.475 4.470 0.000 0.000 0.267 81 S C 0.031 174.630 174.600 -0.003 0.000 1.361 81 S CA -0.764 57.434 58.200 -0.003 0.000 1.009 81 S CB -0.231 62.964 63.200 -0.008 0.000 0.888 81 S HN -0.503 7.803 8.310 -0.006 0.000 0.553 82 P HA -0.056 4.369 4.420 0.008 0.000 0.285 82 P C -1.597 175.700 177.300 -0.006 0.000 1.521 82 P CA -0.526 62.575 63.100 0.002 0.000 0.792 82 P CB -1.844 29.858 31.700 0.002 0.000 1.613 83 A N 1.063 123.874 122.820 -0.015 0.000 2.544 83 A HA -0.205 4.100 4.320 -0.025 0.000 0.286 83 A C -0.529 177.037 177.584 -0.030 0.000 1.274 83 A CA 0.811 52.831 52.037 -0.027 0.000 0.943 83 A CB -0.665 18.310 19.000 -0.042 0.000 1.032 83 A HN -0.251 7.727 8.150 -0.014 0.163 0.560 84 S N 2.192 117.878 115.700 -0.024 0.000 2.537 84 S HA 0.155 4.615 4.470 -0.016 0.000 0.275 84 S C 0.078 174.650 174.600 -0.047 0.000 1.272 84 S CA -0.380 57.806 58.200 -0.025 0.000 1.050 84 S CB 1.348 64.540 63.200 -0.013 0.000 0.961 84 S HN -0.178 8.120 8.310 -0.021 0.000 0.496 85 S N 5.077 120.737 115.700 -0.067 0.000 2.521 85 S HA 0.027 4.449 4.470 -0.081 0.000 0.278 85 S C -0.597 173.933 174.600 -0.116 0.000 1.140 85 S CA -0.207 57.935 58.200 -0.097 0.000 1.028 85 S CB 0.575 63.695 63.200 -0.133 0.000 1.203 85 S HN 0.219 8.495 8.310 -0.056 0.000 0.491 86 K N 2.094 122.407 120.400 -0.144 0.000 2.579 86 K HA 0.467 4.696 4.320 -0.153 0.000 0.225 86 K C -2.199 174.255 176.600 -0.243 0.000 0.992 86 K CA -2.229 53.963 56.287 -0.159 0.000 1.018 86 K CB 0.864 33.305 32.500 -0.099 0.000 1.249 86 K HN 0.309 8.475 8.250 -0.140 0.000 0.489 87 P HA 0.076 4.164 4.420 -0.554 0.000 0.272 87 P C -1.411 175.691 177.300 -0.331 0.000 1.230 87 P CA -0.861 61.857 63.100 -0.636 0.000 0.788 87 P CB 0.760 31.500 31.700 -1.600 0.000 0.949 88 I N 0.432 120.866 120.570 -0.227 0.000 2.913 88 I HA 0.303 4.421 4.170 -0.086 0.000 0.302 88 I C -2.356 173.742 176.117 -0.031 0.000 1.246 88 I CA -0.516 60.726 61.300 -0.096 0.000 1.010 88 I CB 3.398 41.357 38.000 -0.068 0.000 1.259 88 I HN -0.025 8.041 8.210 -0.240 0.000 0.434 89 S N 4.721 120.423 115.700 0.002 0.000 2.569 89 S HA 0.714 5.321 4.470 0.037 -0.114 0.280 89 S C -1.407 173.215 174.600 0.038 0.000 1.111 89 S CA -1.224 56.998 58.200 0.036 0.000 0.887 89 S CB 2.367 65.605 63.200 0.064 0.000 1.095 89 S HN -0.005 8.303 8.310 -0.004 0.000 0.476 90 I N -3.063 117.539 120.570 0.054 0.000 2.775 90 I HA 0.485 4.690 4.170 0.059 0.000 0.295 90 I C -1.969 174.211 176.117 0.105 0.000 1.287 90 I CA -1.058 60.282 61.300 0.065 0.000 1.029 90 I CB 3.854 41.882 38.000 0.046 0.000 1.282 90 I HN 0.379 8.627 8.210 0.063 0.000 0.426 91 N N 3.189 121.958 118.700 0.115 0.000 2.509 91 N HA 0.155 4.989 4.740 0.157 0.000 0.287 91 N C -1.675 173.976 175.510 0.235 0.000 1.121 91 N CA -0.687 52.451 53.050 0.147 0.000 0.977 91 N CB 1.734 40.279 38.487 0.097 0.000 1.167 91 N HN 0.203 8.640 8.380 0.095 0.000 0.476 92 Y N 2.275 122.622 120.300 0.078 0.000 2.521 92 Y HA 0.025 4.609 4.550 0.056 0.000 0.332 92 Y C -2.173 173.783 175.900 0.094 0.000 1.121 92 Y CA -0.382 57.762 58.100 0.073 0.000 1.037 92 Y CB 3.741 42.242 38.460 0.068 0.000 1.330 92 Y HN 0.220 8.644 8.280 0.239 0.000 0.452 93 R N 8.078 128.133 120.500 -0.742 0.000 2.248 93 R HA 0.017 4.222 4.340 -0.225 0.000 0.328 93 R C -1.069 174.841 176.300 -0.650 0.000 1.067 93 R CA 0.054 55.843 56.100 -0.517 0.000 0.924 93 R CB 0.228 30.309 30.300 -0.366 0.000 1.013 93 R HN 0.380 8.122 8.270 -0.880 0.000 0.454 94 T N 0.000 114.450 114.554 -0.174 0.000 3.816 94 T HA 0.000 4.309 4.350 -0.068 0.000 0.228 94 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 94 T CB 0.000 68.948 68.868 0.133 0.000 0.612 94 T HN 0.000 8.230 8.240 -0.016 0.000 0.658