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 1g10_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 T N 5.551 120.108 114.554 0.005 0.000 2.772 2 T HA 0.209 4.562 4.350 0.005 0.000 0.288 2 T C -1.462 173.242 174.700 0.007 0.000 0.994 2 T CA -0.173 61.930 62.100 0.005 0.000 0.951 2 T CB 1.099 69.970 68.868 0.005 0.000 0.933 2 T HN -0.240 8.003 8.240 0.005 0.000 0.447 3 L N 5.663 126.890 121.223 0.007 0.000 2.360 3 L HA 0.195 4.540 4.340 0.009 0.000 0.276 3 L C -1.434 175.442 176.870 0.010 0.000 1.121 3 L CA 0.489 55.334 54.840 0.009 0.000 0.845 3 L CB 0.195 42.259 42.059 0.009 0.000 1.143 3 L HN 0.391 8.625 8.230 0.007 0.000 0.452 4 A N 5.112 127.938 122.820 0.011 0.000 2.520 4 A HA 0.203 4.531 4.320 0.013 0.000 0.298 4 A C -1.921 175.673 177.584 0.017 0.000 1.051 4 A CA -0.224 51.820 52.037 0.013 0.000 0.690 4 A CB 1.671 20.678 19.000 0.011 0.000 1.281 4 A HN 0.234 8.391 8.150 0.012 0.000 0.402 5 D N -0.159 120.253 120.400 0.020 0.000 2.596 5 D HA 0.545 5.200 4.640 0.026 0.000 0.234 5 D C -1.481 174.837 176.300 0.030 0.000 1.181 5 D CA 0.305 54.321 54.000 0.027 0.000 0.856 5 D CB 2.507 43.325 40.800 0.030 0.000 1.498 5 D HN 0.287 8.668 8.370 0.018 0.000 0.446 6 Q N -0.283 119.540 119.800 0.040 0.000 2.426 6 Q HA 0.644 5.009 4.340 0.041 0.000 0.278 6 Q C -2.343 173.699 176.000 0.069 0.000 1.007 6 Q CA -0.886 54.944 55.803 0.045 0.000 0.850 6 Q CB 3.352 32.111 28.738 0.035 0.000 1.427 6 Q HN 0.301 8.597 8.270 0.043 0.000 0.391 7 A N 1.576 124.446 122.820 0.083 0.000 2.883 7 A HA 0.120 4.520 4.320 0.134 0.000 0.238 7 A C -2.309 175.351 177.584 0.127 0.000 1.307 7 A CA -0.046 52.073 52.037 0.136 0.000 1.267 7 A CB 0.425 19.530 19.000 0.175 0.000 1.294 7 A HN 0.357 8.545 8.150 0.064 0.000 0.834 8 L N -0.487 120.784 121.223 0.081 0.000 2.303 8 L HA 0.362 4.655 4.340 -0.078 0.000 0.266 8 L C -0.495 176.455 176.870 0.132 0.000 1.011 8 L CA -0.893 53.961 54.840 0.024 0.000 0.818 8 L CB 2.056 44.114 42.059 -0.003 0.000 1.326 8 L HN -0.327 7.952 8.230 0.083 0.000 0.435 9 H N -1.729 117.295 119.070 -0.077 0.000 3.353 9 H HA -0.287 4.454 4.556 -0.046 -0.212 0.234 9 H C -1.484 173.867 175.328 0.040 0.000 1.018 9 H CA -0.667 55.366 56.048 -0.024 0.000 1.676 9 H CB 0.871 30.635 29.762 0.004 0.000 1.673 9 H HN 0.103 8.379 8.280 -0.007 0.000 0.363 10 N N 2.158 120.658 118.700 -0.333 0.000 2.219 10 N HA -0.255 4.492 4.740 0.011 0.000 0.263 10 N C -1.240 174.299 175.510 0.049 0.000 1.269 10 N CA 1.343 54.309 53.050 -0.140 0.000 0.831 10 N CB 0.464 38.781 38.487 -0.284 0.000 1.059 10 N HN 0.192 8.024 8.380 -0.913 0.000 0.475 11 N N 3.190 122.026 118.700 0.226 0.000 2.994 11 N HA -0.051 4.762 4.740 0.120 0.000 0.287 11 N C -2.669 172.899 175.510 0.096 0.000 0.846 11 N CA 0.741 53.911 53.050 0.201 0.000 1.256 11 N CB 1.644 40.345 38.487 0.357 0.000 1.330 11 N HN 0.158 8.728 8.380 0.316 0.000 1.205 12 N N -3.892 114.843 118.700 0.058 0.000 3.340 12 N HA 0.071 5.052 4.740 0.014 -0.233 0.234 12 N C -2.123 173.272 175.510 -0.190 0.000 1.196 12 N CA -0.488 52.521 53.050 -0.069 0.000 0.958 12 N CB 2.266 40.677 38.487 -0.127 0.000 1.608 12 N HN -0.515 7.976 8.380 0.186 0.000 0.515 13 V N -5.195 114.693 119.914 -0.044 0.000 2.769 13 V HA 0.398 4.491 4.120 -0.045 0.000 0.312 13 V C -1.076 174.998 176.094 -0.033 0.000 1.058 13 V CA -2.759 59.543 62.300 0.004 0.000 0.952 13 V CB 1.643 33.552 31.823 0.144 0.000 1.019 13 V HN -0.087 8.102 8.190 -0.002 0.000 0.445 14 G N 0.146 108.946 108.800 0.000 0.000 3.948 14 G HA2 0.372 4.583 3.960 -0.026 0.000 0.300 14 G HA3 0.372 4.299 3.960 -0.054 0.000 0.300 14 G C -2.751 172.183 174.900 0.057 0.000 1.318 14 G CA -1.739 43.354 45.100 -0.011 0.000 0.768 14 G HN 0.234 8.557 8.290 0.054 0.000 0.504 15 P HA 0.140 4.783 4.420 0.371 0.000 0.282 15 P C -2.122 175.101 177.300 -0.128 0.000 1.262 15 P CA -0.966 62.246 63.100 0.187 0.000 0.773 15 P CB 0.494 32.388 31.700 0.323 0.000 0.879 16 I N 3.747 124.075 120.570 -0.402 0.000 2.362 16 I HA 0.306 4.466 4.170 -0.216 -0.120 0.289 16 I C -0.263 175.571 176.117 -0.471 0.000 0.994 16 I CA -2.416 58.670 61.300 -0.356 0.000 1.158 16 I CB 0.563 38.389 38.000 -0.289 0.000 1.315 16 I HN -0.242 7.464 8.210 -0.669 0.102 0.451 17 I N 0.504 120.939 120.570 -0.225 0.000 3.354 17 I HA 0.546 4.715 4.170 -0.176 -0.104 0.316 17 I C -2.517 173.628 176.117 0.047 0.000 1.182 17 I CA -2.264 58.963 61.300 -0.121 0.000 0.942 17 I CB 3.398 41.362 38.000 -0.061 0.000 1.299 17 I HN 0.707 8.838 8.210 -0.131 0.000 0.473 18 R N -0.130 120.424 120.500 0.089 0.000 2.546 18 R HA 0.078 4.599 4.340 0.301 0.000 0.266 18 R C -1.400 174.925 176.300 0.042 0.000 1.086 18 R CA -0.484 55.695 56.100 0.132 0.000 1.160 18 R CB 1.176 31.531 30.300 0.091 0.000 1.138 18 R HN 0.015 8.321 8.270 0.058 0.000 0.567 19 A N -0.293 122.512 122.820 -0.026 0.000 2.306 19 A HA 0.277 4.586 4.320 -0.018 0.000 0.314 19 A C -1.191 176.367 177.584 -0.043 0.000 1.164 19 A CA -0.709 51.302 52.037 -0.043 0.000 0.822 19 A CB 1.257 20.208 19.000 -0.083 0.000 1.130 19 A HN -0.139 7.954 8.150 -0.095 0.000 0.496 20 G N 0.307 109.088 108.800 -0.031 0.000 2.478 20 G HA2 0.082 4.025 3.960 -0.029 0.000 0.211 20 G HA3 0.082 4.029 3.960 -0.023 0.000 0.211 20 G C -1.632 173.246 174.900 -0.036 0.000 1.726 20 G CA 0.307 45.390 45.100 -0.029 0.000 0.725 20 G HN 0.378 8.652 8.290 -0.027 0.000 0.654 21 D N -1.393 118.986 120.400 -0.035 0.000 2.602 21 D HA -0.008 4.610 4.640 -0.036 0.000 0.215 21 D C -0.824 175.455 176.300 -0.034 0.000 1.148 21 D CA 0.074 54.053 54.000 -0.035 0.000 0.764 21 D CB 1.444 42.223 40.800 -0.035 0.000 2.364 21 D HN -0.680 7.670 8.370 -0.033 0.000 0.484 22 L N 0.367 121.571 121.223 -0.030 0.000 4.496 22 L HA -0.267 4.058 4.340 -0.025 0.000 0.419 22 L C -0.460 176.394 176.870 -0.027 0.000 1.139 22 L CA 0.607 55.430 54.840 -0.028 0.000 0.975 22 L CB -0.212 41.830 42.059 -0.029 0.000 2.099 22 L HN 0.130 8.342 8.230 -0.030 0.000 0.818 23 V N -2.986 116.912 119.914 -0.027 0.000 3.217 23 V HA -0.364 3.742 4.120 -0.023 0.000 0.264 23 V C 1.568 177.648 176.094 -0.023 0.000 1.135 23 V CA 2.487 64.773 62.300 -0.024 0.000 1.142 23 V CB -0.229 31.581 31.823 -0.022 0.000 0.754 23 V HN -0.245 7.890 8.190 -0.028 0.038 0.484 24 E N 0.695 120.881 120.200 -0.023 0.000 2.016 24 E HA 0.034 4.372 4.350 -0.022 0.000 0.190 24 E C -0.810 175.778 176.600 -0.019 0.000 0.985 24 E CA 4.911 61.299 56.400 -0.021 0.000 0.802 24 E CB -1.301 28.387 29.700 -0.020 0.000 0.762 24 E HN 0.237 8.539 8.360 -0.024 0.043 0.448 25 P HA -0.007 4.404 4.420 -0.015 0.000 0.233 25 P C 0.421 177.712 177.300 -0.015 0.000 1.167 25 P CA 2.219 65.309 63.100 -0.016 0.000 0.770 25 P CB -0.430 31.261 31.700 -0.015 0.000 0.837 26 V N -0.222 119.681 119.914 -0.018 0.000 2.500 26 V HA -0.225 3.887 4.120 -0.014 0.000 0.243 26 V C 2.133 178.217 176.094 -0.016 0.000 1.039 26 V CA 3.723 66.013 62.300 -0.016 0.000 1.053 26 V CB -0.227 31.585 31.823 -0.019 0.000 0.695 26 V HN -0.527 7.572 8.190 -0.020 0.079 0.463 27 I N 0.462 121.020 120.570 -0.021 0.000 2.252 27 I HA -0.472 3.680 4.170 -0.029 0.000 0.245 27 I C 1.465 177.568 176.117 -0.024 0.000 1.102 27 I CA 3.176 64.460 61.300 -0.027 0.000 1.385 27 I CB 0.171 38.150 38.000 -0.035 0.000 1.064 27 I HN -0.058 8.017 8.210 -0.022 0.122 0.414 28 E N -1.705 118.483 120.200 -0.019 0.000 2.072 28 E HA -0.318 4.021 4.350 -0.017 0.000 0.191 28 E C 2.269 178.862 176.600 -0.011 0.000 0.985 28 E CA 3.633 60.023 56.400 -0.016 0.000 0.801 28 E CB -0.112 29.580 29.700 -0.014 0.000 0.750 28 E HN -0.292 8.057 8.360 -0.019 0.000 0.452 29 T N 1.544 116.092 114.554 -0.010 0.000 2.951 29 T HA -0.242 4.105 4.350 -0.004 0.000 0.268 29 T C 1.327 176.026 174.700 -0.002 0.000 1.073 29 T CA 4.205 66.302 62.100 -0.005 0.000 1.134 29 T CB -0.199 68.666 68.868 -0.006 0.000 0.884 29 T HN -0.608 7.626 8.240 -0.011 0.000 0.479 30 A N -1.423 121.395 122.820 -0.005 0.000 2.119 30 A HA -0.204 4.121 4.320 0.008 0.000 0.216 30 A C 0.238 177.821 177.584 -0.001 0.000 1.152 30 A CA 2.009 54.046 52.037 0.000 0.000 0.708 30 A CB -0.464 18.535 19.000 -0.002 0.000 0.805 30 A HN -0.004 7.920 8.150 -0.009 0.220 0.460 31 E N -2.678 117.518 120.200 -0.008 0.000 2.140 31 E HA -0.089 4.256 4.350 -0.008 0.000 0.191 31 E C 1.980 178.580 176.600 -0.000 0.000 0.973 31 E CA 2.155 58.550 56.400 -0.008 0.000 0.829 31 E CB 0.578 30.269 29.700 -0.015 0.000 0.781 31 E HN -0.786 7.388 8.360 -0.010 0.180 0.466 32 I N -4.788 115.782 120.570 -0.000 0.000 2.394 32 I HA -0.229 3.942 4.170 0.002 0.000 0.251 32 I C 0.745 176.866 176.117 0.007 0.000 1.136 32 I CA 2.666 63.968 61.300 0.002 0.000 1.425 32 I CB 0.130 38.130 38.000 0.001 0.000 1.079 32 I HN -0.648 7.561 8.210 -0.002 0.000 0.425 33 D N -0.630 119.775 120.400 0.009 0.000 2.218 33 D HA -0.184 4.464 4.640 0.012 0.000 0.204 33 D C 0.019 176.329 176.300 0.018 0.000 0.976 33 D CA 2.074 56.082 54.000 0.014 0.000 0.853 33 D CB 0.484 41.294 40.800 0.017 0.000 0.939 33 D HN -0.516 7.849 8.370 0.007 0.009 0.481 34 N N -2.958 115.752 118.700 0.018 0.000 2.417 34 N HA 0.382 5.137 4.740 0.026 0.000 0.300 34 N C -2.043 173.477 175.510 0.017 0.000 1.102 34 N CA -2.428 50.636 53.050 0.022 0.000 0.886 34 N CB 2.046 40.550 38.487 0.029 0.000 1.203 34 N HN -0.690 7.542 8.380 0.014 0.156 0.496 35 P HA 0.119 4.546 4.420 0.012 0.000 0.228 35 P C -1.139 176.170 177.300 0.015 0.000 1.748 35 P CA -0.159 62.950 63.100 0.015 0.000 0.909 35 P CB -1.777 29.933 31.700 0.016 0.000 1.882 36 G N 1.510 110.318 108.800 0.013 0.000 3.860 36 G HA2 0.062 4.030 3.960 0.014 0.000 0.269 36 G HA3 0.062 4.026 3.960 0.008 0.000 0.269 36 G C -0.519 174.384 174.900 0.005 0.000 1.112 36 G CA -0.787 44.319 45.100 0.010 0.000 1.674 36 G HN 0.178 8.384 8.290 0.011 0.090 0.628 37 K N 1.315 121.719 120.400 0.006 0.000 3.277 37 K HA 0.039 4.360 4.320 0.001 0.000 0.280 37 K C -0.886 175.715 176.600 0.002 0.000 1.182 37 K CA -0.523 55.766 56.287 0.003 0.000 1.219 37 K CB -2.382 30.120 32.500 0.004 0.000 1.373 37 K HN -0.337 7.864 8.250 0.008 0.054 0.392 38 E N -3.189 117.012 120.200 0.001 0.000 2.847 38 E HA 0.090 4.439 4.350 -0.002 0.000 0.233 38 E C -2.284 174.314 176.600 -0.002 0.000 1.052 38 E CA -0.095 56.305 56.400 0.000 0.000 1.179 38 E CB -0.208 29.494 29.700 0.003 0.000 1.080 38 E HN -0.135 8.125 8.360 0.001 0.100 0.401 39 I N 0.375 120.941 120.570 -0.006 0.000 2.689 39 I HA 0.382 4.629 4.170 -0.011 -0.084 0.299 39 I C -0.819 175.288 176.117 -0.016 0.000 1.059 39 I CA -0.595 60.699 61.300 -0.011 0.000 1.055 39 I CB 3.528 41.520 38.000 -0.013 0.000 1.243 39 I HN -0.400 7.806 8.210 -0.006 0.000 0.425 40 T N 8.307 122.848 114.554 -0.021 0.000 2.815 40 T HA 0.331 4.669 4.350 -0.020 0.000 0.289 40 T C -1.722 172.961 174.700 -0.029 0.000 1.000 40 T CA -0.349 61.737 62.100 -0.023 0.000 0.958 40 T CB 1.286 70.142 68.868 -0.021 0.000 0.944 40 T HN 0.667 8.893 8.240 -0.023 0.000 0.442 41 V N 6.299 126.196 119.914 -0.028 0.000 2.532 41 V HA 0.034 4.131 4.120 -0.039 0.000 0.295 41 V C -0.618 175.461 176.094 -0.026 0.000 1.041 41 V CA -0.451 61.830 62.300 -0.032 0.000 0.926 41 V CB 1.602 33.406 31.823 -0.032 0.000 0.992 41 V HN 0.440 8.616 8.190 -0.024 0.000 0.457 42 E N 7.053 127.238 120.200 -0.026 0.000 3.374 42 E HA 0.208 4.549 4.350 -0.015 0.000 0.223 42 E C -1.638 174.957 176.600 -0.008 0.000 1.210 42 E CA -0.943 55.446 56.400 -0.017 0.000 0.987 42 E CB 1.296 30.985 29.700 -0.020 0.000 1.322 42 E HN 0.584 8.820 8.360 -0.031 0.106 0.404 43 D N 2.050 122.445 120.400 -0.009 0.000 2.396 43 D HA 0.230 4.873 4.640 0.006 0.000 0.225 43 D C -0.028 176.272 176.300 -0.001 0.000 1.121 43 D CA 0.107 54.105 54.000 -0.004 0.000 0.853 43 D CB 0.015 40.807 40.800 -0.013 0.000 1.043 43 D HN 0.036 8.398 8.370 -0.013 0.000 0.500 44 R N 5.593 126.101 120.500 0.014 0.000 2.052 44 R HA 0.001 4.343 4.340 0.004 0.000 0.224 44 R C 0.720 177.011 176.300 -0.015 0.000 1.149 44 R CA 1.139 57.244 56.100 0.009 0.000 0.962 44 R CB 1.320 31.643 30.300 0.038 0.000 0.856 44 R HN 0.249 8.540 8.270 0.035 0.000 0.433 45 R N -6.401 114.079 120.500 -0.034 0.000 1.665 45 R HA -0.104 4.203 4.340 -0.055 0.000 0.028 45 R C 0.257 176.473 176.300 -0.140 0.000 0.822 45 R CA 0.530 56.589 56.100 -0.070 0.000 3.520 45 R CB -0.008 30.253 30.300 -0.064 0.000 0.749 45 R HN -0.525 7.732 8.270 -0.022 0.000 0.579 46 A N -1.387 121.295 122.820 -0.230 0.000 1.970 46 A HA -0.056 4.022 4.320 -0.405 0.000 0.216 46 A C -1.473 175.681 177.584 -0.718 0.000 1.170 46 A CA 2.064 53.779 52.037 -0.536 0.000 0.645 46 A CB 0.303 18.873 19.000 -0.718 0.000 0.816 46 A HN -0.081 7.970 8.150 -0.165 0.000 0.447 47 Y N -6.356 113.923 120.300 -0.036 0.000 2.634 47 Y HA 0.064 4.607 4.550 -0.046 -0.021 0.340 47 Y C -1.918 173.952 175.900 -0.050 0.000 1.058 47 Y CA -1.309 56.763 58.100 -0.047 0.000 1.081 47 Y CB 3.412 41.839 38.460 -0.055 0.000 1.295 47 Y HN -0.697 7.548 8.280 -0.059 0.000 0.487 48 V N -0.580 119.403 119.914 0.114 0.000 2.482 48 V HA 0.280 4.415 4.120 0.025 0.000 0.295 48 V C -1.967 174.120 176.094 -0.011 0.000 1.026 48 V CA -1.125 61.192 62.300 0.028 0.000 0.856 48 V CB 1.684 33.509 31.823 0.003 0.000 1.001 48 V HN 1.076 9.223 8.190 0.132 0.123 0.424 49 R N 7.931 128.418 120.500 -0.022 0.000 2.711 49 R HA 0.961 5.435 4.340 -0.074 -0.178 0.284 49 R C -1.505 174.762 176.300 -0.055 0.000 0.968 49 R CA -2.028 54.041 56.100 -0.052 0.000 0.924 49 R CB 3.893 34.163 30.300 -0.050 0.000 1.162 49 R HN -0.166 8.099 8.270 -0.008 0.000 0.465 50 I N 0.694 121.225 120.570 -0.066 0.000 3.074 50 I HA 0.508 4.643 4.170 -0.058 0.000 0.310 50 I C -2.248 173.836 176.117 -0.054 0.000 1.153 50 I CA -1.446 59.813 61.300 -0.068 0.000 0.993 50 I CB 5.146 43.082 38.000 -0.105 0.000 1.237 50 I HN -0.170 7.999 8.210 -0.068 0.000 0.443 51 A N 0.451 123.242 122.820 -0.047 0.000 2.466 51 A HA 0.966 5.541 4.320 -0.039 -0.278 0.284 51 A C -2.344 175.223 177.584 -0.027 0.000 1.049 51 A CA -0.848 51.165 52.037 -0.039 0.000 0.760 51 A CB 3.138 22.112 19.000 -0.043 0.000 1.274 51 A HN 0.048 8.170 8.150 -0.047 0.000 0.412 52 A N 3.102 125.914 122.820 -0.013 0.000 2.443 52 A HA 0.576 4.894 4.320 -0.003 0.000 0.278 52 A C 0.135 177.727 177.584 0.012 0.000 1.252 52 A CA -1.859 50.181 52.037 0.004 0.000 0.816 52 A CB 2.767 21.780 19.000 0.022 0.000 1.369 52 A HN -0.208 7.936 8.150 -0.010 0.000 0.446 53 E N -0.197 120.018 120.200 0.025 0.000 2.204 53 E HA -0.325 4.034 4.350 0.015 0.000 0.194 53 E C 0.345 176.978 176.600 0.056 0.000 0.989 53 E CA 2.149 58.566 56.400 0.028 0.000 0.824 53 E CB 0.353 30.067 29.700 0.024 0.000 0.756 53 E HN 0.500 8.876 8.360 0.026 0.000 0.477 54 G N -4.871 103.983 108.800 0.089 0.000 2.935 54 G HA2 -0.188 3.889 3.960 0.195 0.000 0.213 54 G HA3 -0.188 4.042 3.960 0.183 -0.160 0.213 54 G C -2.244 172.771 174.900 0.192 0.000 0.984 54 G CA -0.177 45.023 45.100 0.167 0.000 0.790 54 G HN -0.232 8.088 8.290 0.082 0.019 0.538 55 E N 1.653 121.935 120.200 0.137 0.000 2.218 55 E HA 0.494 4.972 4.350 0.213 0.000 0.263 55 E C -2.413 174.269 176.600 0.137 0.000 0.879 55 E CA -1.241 55.247 56.400 0.146 0.000 0.762 55 E CB 1.810 31.560 29.700 0.084 0.000 1.166 55 E HN -0.510 7.908 8.360 0.098 0.000 0.415 56 L N 3.858 125.195 121.223 0.190 0.000 2.424 56 L HA 0.394 4.803 4.340 0.116 0.000 0.258 56 L C -1.582 175.412 176.870 0.208 0.000 0.995 56 L CA -1.136 53.806 54.840 0.171 0.000 0.821 56 L CB 4.753 46.905 42.059 0.155 0.000 1.383 56 L HN 0.680 9.063 8.230 0.255 0.000 0.410 57 I N -1.843 118.824 120.570 0.162 0.000 2.627 57 I HA 0.324 4.617 4.170 0.206 0.000 0.288 57 I C -2.199 173.997 176.117 0.132 0.000 1.202 57 I CA -0.518 60.877 61.300 0.157 0.000 1.050 57 I CB 3.290 41.354 38.000 0.107 0.000 1.264 57 I HN -0.217 8.246 8.210 0.121 -0.180 0.429 58 L N 6.383 127.702 121.223 0.161 0.000 2.354 58 L HA 0.546 4.941 4.340 0.091 0.000 0.269 58 L C -0.091 176.842 176.870 0.105 0.000 1.005 58 L CA -1.266 53.650 54.840 0.126 0.000 0.819 58 L CB 3.024 45.172 42.059 0.149 0.000 1.311 58 L HN 0.666 8.906 8.230 0.201 0.111 0.423 59 T N -4.551 110.050 114.554 0.078 0.000 3.262 59 T HA 0.175 4.567 4.350 0.071 0.000 0.300 59 T C 0.709 175.443 174.700 0.057 0.000 0.959 59 T CA -0.326 61.812 62.100 0.064 0.000 0.936 59 T CB 0.772 69.670 68.868 0.051 0.000 1.169 59 T HN 0.463 8.744 8.240 0.067 0.000 0.532 60 R N 2.264 122.799 120.500 0.059 0.000 3.732 60 R HA 0.098 4.462 4.340 0.040 0.000 0.258 60 R C -0.325 176.009 176.300 0.056 0.000 1.661 60 R CA -0.974 55.154 56.100 0.047 0.000 1.424 60 R CB -2.240 28.081 30.300 0.036 0.000 1.308 60 R HN 0.192 8.502 8.270 0.066 0.000 0.634 61 K N -0.502 119.938 120.400 0.068 0.000 2.360 61 K HA -0.284 4.095 4.320 0.099 0.000 0.201 61 K C 1.359 178.002 176.600 0.072 0.000 1.046 61 K CA 2.809 59.147 56.287 0.084 0.000 0.945 61 K CB -0.851 31.702 32.500 0.088 0.000 0.750 61 K HN -0.352 7.837 8.250 0.065 0.100 0.464 62 T N 0.348 114.932 114.554 0.050 0.000 2.942 62 T HA -0.165 4.213 4.350 0.046 0.000 0.265 62 T C 1.087 175.796 174.700 0.014 0.000 1.062 62 T CA 3.507 65.629 62.100 0.036 0.000 1.139 62 T CB -0.316 68.570 68.868 0.029 0.000 0.883 62 T HN -0.128 8.098 8.240 0.046 0.042 0.468 63 L N 1.258 122.488 121.223 0.012 0.000 2.109 63 L HA -0.115 4.216 4.340 -0.015 0.000 0.207 63 L C 1.205 178.058 176.870 -0.029 0.000 1.086 63 L CA 3.113 57.948 54.840 -0.007 0.000 0.760 63 L CB -0.171 41.888 42.059 0.000 0.000 0.910 63 L HN -0.375 7.749 8.230 0.023 0.119 0.437 64 E N -1.630 118.564 120.200 -0.009 0.000 2.152 64 E HA -0.332 3.986 4.350 -0.054 0.000 0.192 64 E C 2.052 178.568 176.600 -0.140 0.000 0.983 64 E CA 3.143 59.523 56.400 -0.033 0.000 0.818 64 E CB 0.036 29.766 29.700 0.049 0.000 0.758 64 E HN -0.292 8.082 8.360 0.022 0.000 0.467 65 E N -1.644 118.519 120.200 -0.061 0.000 2.107 65 E HA -0.247 3.930 4.350 -0.288 0.000 0.191 65 E C 2.059 178.543 176.600 -0.194 0.000 0.982 65 E CA 2.632 58.975 56.400 -0.095 0.000 0.809 65 E CB 0.157 29.940 29.700 0.137 0.000 0.756 65 E HN -0.307 7.875 8.360 0.012 0.186 0.459 66 Q N -0.772 118.965 119.800 -0.106 0.000 2.046 66 Q HA -0.242 4.058 4.340 -0.066 0.000 0.200 66 Q C 3.066 178.984 176.000 -0.137 0.000 0.975 66 Q CA 3.024 58.773 55.803 -0.089 0.000 0.836 66 Q CB 0.071 28.781 28.738 -0.046 0.000 0.896 66 Q HN -0.214 7.909 8.270 -0.064 0.109 0.428 67 L N -2.551 118.581 121.223 -0.152 0.000 2.211 67 L HA -0.267 4.010 4.340 -0.104 0.000 0.216 67 L C 0.555 177.300 176.870 -0.209 0.000 1.092 67 L CA 1.972 56.721 54.840 -0.151 0.000 0.767 67 L CB 0.125 42.105 42.059 -0.132 0.000 0.894 67 L HN -0.307 7.844 8.230 -0.133 0.000 0.437 68 G N -5.437 103.147 108.800 -0.361 0.000 4.379 68 G HA2 0.265 4.093 3.960 -0.220 0.000 0.243 68 G HA3 0.265 3.915 3.960 -0.517 0.000 0.243 68 G C -0.738 173.861 174.900 -0.502 0.000 1.009 68 G CA -0.372 44.476 45.100 -0.421 0.000 0.646 68 G HN -0.898 6.976 8.290 -0.432 0.157 0.475 69 R N 0.418 120.804 120.500 -0.189 0.000 2.103 69 R HA -0.173 4.318 4.340 0.024 -0.136 0.242 69 R C -0.767 175.644 176.300 0.185 0.000 1.142 69 R CA 3.173 59.277 56.100 0.007 0.000 0.960 69 R CB -1.639 28.674 30.300 0.021 0.000 0.858 69 R HN -0.487 7.699 8.270 -0.140 0.000 0.439 70 P HA 0.027 4.537 4.420 0.151 0.000 0.231 70 P C -1.685 175.773 177.300 0.265 0.000 1.756 70 P CA 0.189 63.379 63.100 0.150 0.000 0.990 70 P CB -1.706 30.039 31.700 0.075 0.000 1.973 71 F N 0.105 120.063 119.950 0.012 0.000 3.523 71 F HA 0.219 4.754 4.527 0.013 0.000 0.328 71 F C -2.150 173.659 175.800 0.015 0.000 1.181 71 F CA -1.501 56.508 58.000 0.014 0.000 0.901 71 F CB 1.373 40.383 39.000 0.017 0.000 1.586 71 F HN -0.077 8.533 8.300 0.615 0.060 0.520 72 N N -0.565 117.505 118.700 -1.050 0.000 3.344 72 N HA 0.162 4.321 4.740 -0.968 0.000 0.296 72 N C -1.179 173.642 175.510 -1.148 0.000 1.571 72 N CA -0.954 51.487 53.050 -1.015 0.000 0.844 72 N CB 2.062 40.321 38.487 -0.379 0.000 1.718 72 N HN -0.282 7.611 8.380 -0.811 0.000 0.589 73 M N -3.348 115.923 119.600 -0.548 0.000 2.506 73 M HA 0.000 4.308 4.480 -0.287 0.000 0.260 73 M C 0.877 177.092 176.300 -0.142 0.000 1.104 73 M CA 3.236 58.366 55.300 -0.284 0.000 1.112 73 M CB 0.105 32.610 32.600 -0.159 0.000 1.401 73 M HN 0.247 8.299 8.290 -0.396 0.000 0.473 74 Q N 0.763 120.475 119.800 -0.147 0.000 2.079 74 Q HA -0.309 4.006 4.340 -0.041 0.000 0.200 74 Q C 1.960 177.956 176.000 -0.007 0.000 0.974 74 Q CA 3.703 59.470 55.803 -0.060 0.000 0.840 74 Q CB -0.442 28.263 28.738 -0.055 0.000 0.898 74 Q HN 0.371 8.480 8.270 -0.207 0.037 0.430 75 E N -1.374 118.827 120.200 0.002 0.000 2.209 75 E HA -0.291 4.106 4.350 0.079 0.000 0.196 75 E C 2.345 179.026 176.600 0.135 0.000 0.993 75 E CA 2.720 59.179 56.400 0.098 0.000 0.819 75 E CB -0.892 28.930 29.700 0.203 0.000 0.745 75 E HN 0.184 8.503 8.360 -0.069 0.000 0.477 76 L N -2.560 118.742 121.223 0.132 0.000 2.005 76 L HA -0.248 4.214 4.340 0.203 0.000 0.207 76 L C 1.559 178.512 176.870 0.137 0.000 1.072 76 L CA 2.710 57.648 54.840 0.164 0.000 0.744 76 L CB -0.274 41.884 42.059 0.164 0.000 0.895 76 L HN -0.906 7.223 8.230 0.068 0.142 0.433 77 E N -2.740 117.514 120.200 0.090 0.000 2.338 77 E HA -0.262 4.158 4.350 0.118 0.000 0.197 77 E C 1.133 177.790 176.600 0.096 0.000 1.007 77 E CA 1.900 58.353 56.400 0.088 0.000 0.849 77 E CB 0.561 30.286 29.700 0.041 0.000 0.774 77 E HN -0.764 7.629 8.360 0.056 0.000 0.506 78 I N -2.485 118.137 120.570 0.085 0.000 2.731 78 I HA -0.100 4.112 4.170 0.069 0.000 0.260 78 I C 0.377 176.547 176.117 0.088 0.000 1.138 78 I CA 0.531 61.877 61.300 0.076 0.000 1.461 78 I CB 0.691 38.726 38.000 0.060 0.000 1.128 78 I HN -0.492 7.672 8.210 0.083 0.096 0.438 79 N N 1.765 120.528 118.700 0.105 0.000 2.895 79 N HA -0.014 4.776 4.740 0.083 0.000 0.277 79 N C -1.381 174.195 175.510 0.110 0.000 1.185 79 N CA 0.233 53.344 53.050 0.102 0.000 1.106 79 N CB -1.459 37.096 38.487 0.112 0.000 1.422 79 N HN 0.379 8.619 8.380 0.117 0.210 0.521 80 L N -4.340 116.935 121.223 0.086 0.000 2.600 80 L HA 0.355 4.698 4.340 0.006 0.000 0.257 80 L C -1.943 174.914 176.870 -0.021 0.000 1.048 80 L CA -1.125 53.739 54.840 0.040 0.000 0.869 80 L CB 1.124 43.279 42.059 0.160 0.000 1.482 80 L HN -0.265 7.981 8.230 0.077 0.031 0.408 81 A N -0.897 121.830 122.820 -0.156 0.000 1.949 81 A HA 0.211 4.490 4.320 -0.068 0.000 0.200 81 A C -0.559 176.907 177.584 -0.197 0.000 1.832 81 A CA 0.385 52.333 52.037 -0.149 0.000 1.004 81 A CB 1.986 20.880 19.000 -0.178 0.000 1.102 81 A HN 0.341 8.295 8.150 -0.328 0.000 0.595 82 S N -4.186 111.285 115.700 -0.382 0.000 2.800 82 S HA 0.371 4.781 4.470 -0.101 0.000 0.293 82 S C -2.196 172.040 174.600 -0.607 0.000 1.209 82 S CA -0.554 57.474 58.200 -0.286 0.000 0.884 82 S CB 2.106 65.209 63.200 -0.161 0.000 1.244 82 S HN 0.082 7.924 8.310 -0.559 0.133 0.540 83 F N -2.501 117.458 119.950 0.015 0.000 2.744 83 F HA 0.176 4.835 4.527 0.037 -0.109 0.311 83 F C -1.034 174.785 175.800 0.031 0.000 1.144 83 F CA 0.444 58.466 58.000 0.036 0.000 0.938 83 F CB 2.461 41.491 39.000 0.051 0.000 1.292 83 F HN -0.030 8.313 8.300 0.072 0.000 0.444 84 A N -0.372 122.604 122.820 0.259 0.000 2.167 84 A HA 0.421 4.809 4.320 0.113 0.000 0.208 84 A C -0.957 176.800 177.584 0.288 0.000 1.198 84 A CA 0.833 52.951 52.037 0.136 0.000 0.863 84 A CB 0.928 19.908 19.000 -0.034 0.000 0.904 84 A HN 0.586 8.866 8.150 0.323 0.064 0.484 85 G N -3.147 105.840 108.800 0.311 0.000 3.247 85 G HA2 0.384 4.650 3.960 0.510 0.000 0.226 85 G HA3 0.384 4.655 3.960 0.348 -0.102 0.226 85 G C -1.341 173.546 174.900 -0.021 0.000 1.220 85 G CA -0.455 44.834 45.100 0.314 0.000 0.875 85 G HN -0.732 7.738 8.290 0.300 0.000 0.606 86 Q N -1.861 117.754 119.800 -0.308 0.000 2.297 86 Q HA 0.515 4.592 4.340 -0.438 0.000 0.269 86 Q C -1.213 174.225 176.000 -0.937 0.000 1.051 86 Q CA -1.460 53.983 55.803 -0.600 0.000 0.869 86 Q CB 4.473 32.880 28.738 -0.552 0.000 1.346 86 Q HN 0.536 8.487 8.270 -0.354 0.107 0.457 87 I N -4.894 115.166 120.570 -0.851 0.000 2.730 87 I HA 0.804 4.441 4.170 -1.092 -0.121 0.298 87 I C -1.381 174.397 176.117 -0.564 0.000 1.089 87 I CA -1.756 58.978 61.300 -0.943 0.000 1.041 87 I CB 4.045 41.348 38.000 -1.162 0.000 1.235 87 I HN 0.083 7.899 8.210 -0.657 0.000 0.423 88 Q N 2.695 122.238 119.800 -0.428 0.000 2.416 88 Q HA 0.354 4.598 4.340 -0.161 0.000 0.281 88 Q C -2.483 173.432 176.000 -0.140 0.000 1.067 88 Q CA -1.373 54.336 55.803 -0.156 0.000 0.809 88 Q CB 5.308 34.095 28.738 0.081 0.000 1.418 88 Q HN 0.809 8.747 8.270 -0.553 0.000 0.411 89 A N 1.782 124.555 122.820 -0.078 0.000 2.386 89 A HA 0.627 5.060 4.320 -0.032 -0.132 0.311 89 A C -1.617 175.959 177.584 -0.014 0.000 1.068 89 A CA -1.637 50.375 52.037 -0.042 0.000 0.743 89 A CB 3.120 22.095 19.000 -0.042 0.000 1.258 89 A HN 0.412 8.523 8.150 -0.065 0.000 0.429 90 D N 1.373 121.776 120.400 0.004 0.000 2.616 90 D HA 0.166 4.807 4.640 0.001 0.000 0.260 90 D C 1.575 177.881 176.300 0.010 0.000 1.158 90 D CA -1.674 52.331 54.000 0.007 0.000 1.085 90 D CB 2.834 43.643 40.800 0.014 0.000 1.222 90 D HN 0.372 8.619 8.370 0.014 0.131 0.626 91 E N -0.874 119.331 120.200 0.009 0.000 2.132 91 E HA -0.346 4.008 4.350 0.006 0.000 0.218 91 E C -0.201 176.409 176.600 0.018 0.000 1.058 91 E CA 2.538 58.944 56.400 0.011 0.000 0.882 91 E CB -0.095 29.611 29.700 0.011 0.000 0.774 91 E HN 0.361 8.725 8.360 0.008 0.000 0.467 92 D N -0.492 119.922 120.400 0.025 0.000 2.968 92 D HA 0.221 4.883 4.640 0.037 0.000 0.301 92 D C -1.685 174.642 176.300 0.044 0.000 1.226 92 D CA -0.502 53.520 54.000 0.035 0.000 0.746 92 D CB -0.852 39.969 40.800 0.035 0.000 1.278 92 D HN -0.003 8.382 8.370 0.024 0.000 0.544 93 Q N -4.108 115.719 119.800 0.046 0.000 2.756 93 Q HA 0.541 4.923 4.340 0.071 0.000 0.295 93 Q C -2.615 173.421 176.000 0.060 0.000 0.903 93 Q CA -0.561 55.277 55.803 0.059 0.000 0.768 93 Q CB 3.860 32.631 28.738 0.054 0.000 1.472 93 Q HN -0.447 7.845 8.270 0.038 0.000 0.416 94 I N 0.862 121.486 120.570 0.090 0.000 2.569 94 I HA 0.702 5.033 4.170 0.008 -0.155 0.290 94 I C -2.871 173.333 176.117 0.145 0.000 1.088 94 I CA -1.685 59.663 61.300 0.079 0.000 1.047 94 I CB 3.771 41.844 38.000 0.123 0.000 1.237 94 I HN 0.614 8.787 8.210 0.114 0.105 0.421 95 R N 5.828 126.358 120.500 0.050 0.000 2.740 95 R HA 0.768 5.293 4.340 0.308 0.000 0.282 95 R C -2.172 174.141 176.300 0.021 0.000 0.969 95 R CA -2.957 53.245 56.100 0.170 0.000 0.918 95 R CB 2.690 33.087 30.300 0.163 0.000 1.175 95 R HN 1.024 9.146 8.270 -0.057 0.114 0.464 96 F N -0.779 119.231 119.950 0.099 0.000 2.551 96 F HA 0.641 5.182 4.527 -0.170 -0.116 0.316 96 F C -1.444 174.441 175.800 0.141 0.000 1.089 96 F CA -1.338 56.665 58.000 0.005 0.000 0.915 96 F CB 4.339 43.346 39.000 0.013 0.000 1.186 96 F HN -0.044 8.439 8.300 0.505 0.121 0.456 97 Y N -4.388 116.018 120.300 0.177 0.000 2.565 97 Y HA 0.655 5.532 4.550 0.182 -0.217 0.330 97 Y C -2.416 173.594 175.900 0.183 0.000 1.150 97 Y CA -1.694 56.496 58.100 0.150 0.000 1.055 97 Y CB 2.164 40.663 38.460 0.064 0.000 1.337 97 Y HN 0.773 8.794 8.280 -0.432 0.000 0.457 98 F N 1.138 121.211 119.950 0.206 0.000 2.641 98 F HA 0.294 4.855 4.527 0.056 0.000 0.302 98 F C -1.626 174.286 175.800 0.188 0.000 1.098 98 F CA -1.213 56.865 58.000 0.131 0.000 1.318 98 F CB 1.249 40.304 39.000 0.092 0.000 1.035 98 F HN -0.126 8.455 8.300 0.467 0.000 0.551 99 D N 0.915 121.421 120.400 0.177 0.000 2.351 99 D HA 0.030 4.564 4.640 -0.176 0.000 0.251 99 D C -0.170 176.142 176.300 0.019 0.000 1.137 99 D CA 0.633 54.633 54.000 -0.001 0.000 0.879 99 D CB 1.309 42.117 40.800 0.012 0.000 1.181 99 D HN -0.119 8.477 8.370 0.491 0.068 0.448 100 K N 2.913 123.245 120.400 -0.113 0.000 2.143 100 K HA 0.058 4.365 4.320 -0.021 0.000 0.209 100 K C 0.546 177.132 176.600 -0.023 0.000 1.042 100 K CA 0.677 56.925 56.287 -0.064 0.000 1.000 100 K CB 0.594 33.026 32.500 -0.112 0.000 1.134 100 K HN 0.103 8.248 8.250 -0.175 0.000 0.456 101 T N 1.044 115.577 114.554 -0.036 0.000 2.902 101 T HA -0.107 4.225 4.350 -0.029 0.000 0.301 101 T C 0.112 174.788 174.700 -0.040 0.000 1.012 101 T CA 0.203 62.283 62.100 -0.033 0.000 1.151 101 T CB 0.494 69.342 68.868 -0.033 0.000 0.946 101 T HN -0.092 8.121 8.240 -0.044 0.000 0.542 102 M N 0.000 119.567 119.600 -0.055 0.000 2.572 102 M HA 0.000 4.438 4.480 -0.069 0.000 0.227 102 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 102 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 102 M HN 0.000 8.260 8.290 -0.050 0.000 0.411