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 1aj3_1_A DATA FIRST_RESID 10 DATA SEQUENCE HQFFRDMDDE ESWIKEKKLL VSSEDYGRDL TGVQNLRKKH KRLEAELAAH DATA SEQUENCE EPAIQGVLDT GKKLSDDNTI GKEEIQQRLA QFVDHWKELK QLAAARGQ 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 10 H HA 0.000 4.693 4.556 0.228 0.000 0.296 10 H C 0.000 175.398 175.328 0.116 0.000 0.993 10 H CA 0.000 56.137 56.048 0.149 0.000 1.023 10 H CB 0.000 29.804 29.762 0.071 0.000 1.292 11 Q N 1.097 120.929 119.800 0.053 0.000 2.002 11 Q HA -0.230 4.019 4.340 -0.150 0.000 0.204 11 Q C 2.154 178.148 176.000 -0.009 0.000 0.988 11 Q CA 2.844 58.633 55.803 -0.024 0.000 0.843 11 Q CB -1.044 27.736 28.738 0.070 0.000 0.908 11 Q HN 0.518 8.903 8.270 0.193 0.000 0.420 12 F N -0.618 119.319 119.950 -0.021 0.000 2.091 12 F HA -0.304 4.406 4.527 -0.038 -0.205 0.299 12 F C 1.579 177.394 175.800 0.025 0.000 1.103 12 F CA 2.878 60.869 58.000 -0.014 0.000 1.228 12 F CB -0.411 38.585 39.000 -0.006 0.000 0.984 12 F HN -0.098 8.364 8.300 0.269 0.000 0.477 13 F N 0.680 120.388 119.950 -0.403 0.000 2.065 13 F HA -0.446 3.641 4.527 -0.732 0.000 0.298 13 F C 1.077 176.593 175.800 -0.472 0.000 1.112 13 F CA 2.040 59.739 58.000 -0.502 0.000 1.212 13 F CB -0.348 38.507 39.000 -0.243 0.000 0.975 13 F HN -0.498 7.920 8.300 0.196 -0.001 0.476 14 R N -0.839 119.451 120.500 -0.351 0.000 2.097 14 R HA -0.462 3.571 4.340 -0.512 0.000 0.236 14 R C 1.822 177.953 176.300 -0.282 0.000 1.135 14 R CA 2.761 58.612 56.100 -0.416 0.000 0.934 14 R CB -0.806 29.236 30.300 -0.430 0.000 0.846 14 R HN 0.040 8.084 8.270 -0.377 0.000 0.431 15 D N 0.026 120.280 120.400 -0.244 0.000 2.106 15 D HA -0.363 4.298 4.640 -0.177 -0.128 0.191 15 D C 2.704 178.830 176.300 -0.289 0.000 0.997 15 D CA 2.955 56.826 54.000 -0.216 0.000 0.834 15 D CB -0.765 39.947 40.800 -0.148 0.000 0.956 15 D HN 0.208 8.444 8.370 -0.223 0.000 0.448 16 M N 0.626 119.972 119.600 -0.425 0.000 2.073 16 M HA -0.456 3.704 4.480 -0.532 0.000 0.258 16 M C 1.997 178.079 176.300 -0.364 0.000 1.070 16 M CA 3.665 58.667 55.300 -0.497 0.000 1.103 16 M CB -0.352 31.854 32.600 -0.657 0.000 1.321 16 M HN 0.300 8.276 8.290 -0.523 0.000 0.405 17 D N -0.096 120.171 120.400 -0.222 0.000 2.103 17 D HA -0.389 4.180 4.640 -0.119 0.000 0.190 17 D C 2.128 178.338 176.300 -0.150 0.000 0.997 17 D CA 4.290 58.196 54.000 -0.158 0.000 0.833 17 D CB -0.358 40.329 40.800 -0.189 0.000 0.961 17 D HN 0.221 8.476 8.370 -0.192 0.000 0.447 18 D N -1.116 119.192 120.400 -0.153 0.000 2.158 18 D HA -0.360 4.245 4.640 -0.059 0.000 0.197 18 D C 2.469 178.737 176.300 -0.053 0.000 0.995 18 D CA 3.322 57.266 54.000 -0.093 0.000 0.846 18 D CB -0.679 40.059 40.800 -0.102 0.000 0.941 18 D HN 0.032 8.290 8.370 -0.186 0.000 0.456 19 E N 0.462 120.571 120.200 -0.152 0.000 2.017 19 E HA -0.394 3.929 4.350 -0.045 0.000 0.193 19 E C 1.982 178.605 176.600 0.039 0.000 0.997 19 E CA 3.035 59.351 56.400 -0.139 0.000 0.804 19 E CB 0.113 29.557 29.700 -0.427 0.000 0.757 19 E HN 0.004 8.118 8.360 -0.227 0.110 0.448 20 E N -0.946 119.124 120.200 -0.217 0.000 2.114 20 E HA -0.404 4.099 4.350 0.255 0.000 0.199 20 E C 2.365 179.065 176.600 0.167 0.000 1.008 20 E CA 2.947 59.357 56.400 0.016 0.000 0.810 20 E CB -0.347 29.297 29.700 -0.094 0.000 0.739 20 E HN 0.142 8.254 8.360 -0.414 0.000 0.456 21 S N 0.622 116.378 115.700 0.093 0.000 2.359 21 S HA -0.273 4.248 4.470 0.084 0.000 0.223 21 S C 1.674 176.376 174.600 0.170 0.000 1.039 21 S CA 3.375 61.638 58.200 0.104 0.000 1.042 21 S CB -0.281 62.953 63.200 0.057 0.000 0.915 21 S HN -0.011 8.233 8.310 0.020 0.078 0.439 22 W N 2.447 123.757 121.300 0.017 0.000 2.321 22 W HA -0.361 4.310 4.660 0.018 0.000 0.306 22 W C 1.619 178.190 176.519 0.087 0.000 1.217 22 W CA 3.439 60.800 57.345 0.026 0.000 1.257 22 W CB -0.077 29.371 29.460 -0.020 0.000 1.145 22 W HN -0.126 8.174 8.180 0.325 0.075 0.509 23 I N 0.521 121.174 120.570 0.138 0.000 2.163 23 I HA -0.662 3.069 4.170 -0.732 0.000 0.243 23 I C 1.779 177.845 176.117 -0.085 0.000 1.085 23 I CA 3.247 64.479 61.300 -0.113 0.000 1.347 23 I CB -0.701 37.520 38.000 0.368 0.000 1.044 23 I HN 0.126 8.554 8.210 0.525 0.097 0.408 24 K N -1.145 119.292 120.400 0.061 0.000 2.026 24 K HA -0.365 3.999 4.320 0.074 0.000 0.208 24 K C 2.920 179.502 176.600 -0.030 0.000 1.048 24 K CA 3.570 59.888 56.287 0.052 0.000 0.929 24 K CB -0.577 31.977 32.500 0.090 0.000 0.713 24 K HN -0.377 7.879 8.250 0.134 0.074 0.439 25 E N -0.880 119.285 120.200 -0.060 0.000 2.110 25 E HA -0.291 4.039 4.350 -0.034 0.000 0.193 25 E C 2.227 178.743 176.600 -0.140 0.000 0.988 25 E CA 3.010 59.366 56.400 -0.073 0.000 0.804 25 E CB -0.666 29.012 29.700 -0.036 0.000 0.745 25 E HN 0.042 8.317 8.360 -0.033 0.065 0.458 26 K N 0.789 121.004 120.400 -0.308 0.000 1.985 26 K HA -0.332 3.861 4.320 -0.211 0.000 0.210 26 K C 2.053 178.580 176.600 -0.121 0.000 1.047 26 K CA 2.739 58.848 56.287 -0.296 0.000 0.932 26 K CB -0.574 31.568 32.500 -0.596 0.000 0.716 26 K HN 0.303 8.086 8.250 -0.424 0.213 0.439 27 K N -0.734 119.608 120.400 -0.097 0.000 2.074 27 K HA -0.323 3.977 4.320 -0.033 0.000 0.209 27 K C 2.440 179.019 176.600 -0.034 0.000 1.048 27 K CA 3.076 59.337 56.287 -0.044 0.000 0.926 27 K CB -0.133 32.348 32.500 -0.031 0.000 0.713 27 K HN -0.417 7.757 8.250 -0.127 0.000 0.444 28 L N -0.946 120.256 121.223 -0.036 0.000 2.012 28 L HA -0.317 4.013 4.340 -0.018 0.000 0.210 28 L C 1.967 178.828 176.870 -0.015 0.000 1.073 28 L CA 3.100 57.927 54.840 -0.022 0.000 0.748 28 L CB -0.410 41.638 42.059 -0.020 0.000 0.891 28 L HN -0.318 7.803 8.230 -0.047 0.081 0.431 29 L N -1.968 119.244 121.223 -0.018 0.000 2.012 29 L HA -0.434 3.909 4.340 0.004 0.000 0.210 29 L C 2.280 179.153 176.870 0.006 0.000 1.073 29 L CA 3.167 58.006 54.840 -0.001 0.000 0.748 29 L CB -0.812 41.250 42.059 0.005 0.000 0.891 29 L HN -0.415 7.711 8.230 -0.034 0.084 0.431 30 V N -2.604 117.309 119.914 -0.001 0.000 2.380 30 V HA -0.358 3.946 4.120 0.010 -0.177 0.251 30 V C 1.651 177.752 176.094 0.012 0.000 1.063 30 V CA 2.276 64.578 62.300 0.004 0.000 1.055 30 V CB -0.908 30.910 31.823 -0.008 0.000 0.657 30 V HN -0.451 7.732 8.190 -0.012 0.000 0.455 31 S N -2.896 112.808 115.700 0.007 0.000 2.453 31 S HA -0.056 4.429 4.470 0.024 0.000 0.231 31 S C 0.963 175.581 174.600 0.030 0.000 1.005 31 S CA 2.509 60.718 58.200 0.016 0.000 0.949 31 S CB 0.221 63.422 63.200 0.002 0.000 0.774 31 S HN -0.353 7.835 8.310 -0.002 0.120 0.510 32 S N 0.489 116.202 115.700 0.021 0.000 2.388 32 S HA -0.073 4.407 4.470 0.017 0.000 0.223 32 S C 0.902 175.533 174.600 0.052 0.000 1.034 32 S CA 2.474 60.689 58.200 0.025 0.000 0.963 32 S CB 0.723 63.930 63.200 0.012 0.000 0.827 32 S HN -0.450 7.701 8.310 0.013 0.167 0.481 33 E N 0.048 120.274 120.200 0.044 0.000 2.773 33 E HA -0.128 4.252 4.350 0.050 0.000 0.302 33 E C -1.306 175.326 176.600 0.054 0.000 1.574 33 E CA 0.385 56.813 56.400 0.047 0.000 1.775 33 E CB -2.126 27.595 29.700 0.034 0.000 1.413 33 E HN -0.052 8.328 8.360 0.033 0.000 0.471 34 D N -0.805 119.645 120.400 0.083 0.000 2.559 34 D HA 0.006 4.673 4.640 0.044 0.000 0.296 34 D C -0.915 175.438 176.300 0.089 0.000 1.118 34 D CA 0.958 55.004 54.000 0.077 0.000 0.967 34 D CB 1.654 42.505 40.800 0.085 0.000 1.607 34 D HN 0.018 8.355 8.370 0.109 0.098 0.493 35 Y N 1.989 122.288 120.300 -0.001 0.000 2.677 35 Y HA -0.293 4.256 4.550 -0.002 0.000 0.335 35 Y C 0.012 175.912 175.900 0.000 0.000 1.162 35 Y CA 1.964 60.064 58.100 -0.001 0.000 1.483 35 Y CB -0.090 38.369 38.460 -0.001 0.000 1.209 35 Y HN -0.805 7.655 8.280 0.300 0.000 0.528 36 G N 4.368 113.139 108.800 -0.048 0.000 4.529 36 G HA2 -0.104 3.875 3.960 0.032 0.000 0.230 36 G HA3 -0.104 3.861 3.960 0.008 0.000 0.230 36 G C -2.120 172.744 174.900 -0.061 0.000 3.287 36 G CA 0.065 45.158 45.100 -0.012 0.000 0.646 36 G HN -0.012 8.146 8.290 -0.220 0.000 0.205 37 R N 0.312 120.743 120.500 -0.114 0.000 1.331 37 R HA -0.250 4.021 4.340 -0.115 0.000 0.415 37 R C 0.298 176.531 176.300 -0.111 0.000 1.317 37 R CA 0.337 56.377 56.100 -0.101 0.000 1.070 37 R CB 0.074 30.345 30.300 -0.049 0.000 3.226 37 R HN -0.179 7.993 8.270 -0.164 0.000 0.497 38 D N 3.904 124.228 120.400 -0.127 0.000 2.192 38 D HA -0.495 4.068 4.640 -0.127 0.000 0.189 38 D C 1.366 177.624 176.300 -0.069 0.000 1.007 38 D CA 3.000 56.937 54.000 -0.105 0.000 0.859 38 D CB -0.078 40.670 40.800 -0.088 0.000 0.936 38 D HN 0.419 8.707 8.370 -0.137 0.000 0.447 39 L N -2.015 119.177 121.223 -0.053 0.000 2.064 39 L HA -0.356 3.964 4.340 -0.033 0.000 0.216 39 L C 1.445 178.295 176.870 -0.033 0.000 1.077 39 L CA 2.630 57.448 54.840 -0.037 0.000 0.766 39 L CB -0.063 41.979 42.059 -0.029 0.000 0.890 39 L HN -0.081 8.116 8.230 -0.054 0.000 0.435 40 T N -1.527 113.005 114.554 -0.037 0.000 3.044 40 T HA -0.027 4.310 4.350 -0.020 0.000 0.255 40 T C 1.732 176.412 174.700 -0.032 0.000 1.073 40 T CA 3.531 65.614 62.100 -0.028 0.000 1.125 40 T CB 0.057 68.913 68.868 -0.021 0.000 0.908 40 T HN -0.164 7.940 8.240 -0.044 0.109 0.480 41 G N 2.966 111.734 108.800 -0.053 0.000 2.597 41 G HA2 -0.409 3.519 3.960 -0.053 0.000 0.222 41 G HA3 -0.409 3.503 3.960 -0.081 0.000 0.222 41 G C 0.695 175.574 174.900 -0.036 0.000 1.135 41 G CA 2.423 47.489 45.100 -0.057 0.000 0.759 41 G HN 0.274 8.326 8.290 -0.066 0.198 0.595 42 V N 2.250 122.144 119.914 -0.033 0.000 2.233 42 V HA -0.407 3.698 4.120 -0.025 0.000 0.247 42 V C 1.510 177.597 176.094 -0.012 0.000 1.050 42 V CA 3.719 66.005 62.300 -0.023 0.000 1.010 42 V CB -0.424 31.385 31.823 -0.022 0.000 0.637 42 V HN -0.670 7.490 8.190 -0.038 0.007 0.444 43 Q N -1.560 118.234 119.800 -0.010 0.000 2.226 43 Q HA -0.325 4.017 4.340 0.003 0.000 0.204 43 Q C 2.969 178.972 176.000 0.004 0.000 0.975 43 Q CA 2.783 58.585 55.803 -0.001 0.000 0.866 43 Q CB -0.999 27.738 28.738 -0.002 0.000 0.915 43 Q HN -0.347 7.914 8.270 -0.014 0.000 0.440 44 N N 1.356 120.056 118.700 -0.000 0.000 2.142 44 N HA -0.192 4.554 4.740 0.011 0.000 0.186 44 N C 2.349 177.868 175.510 0.014 0.000 1.023 44 N CA 2.751 55.805 53.050 0.006 0.000 0.852 44 N CB -0.063 38.424 38.487 0.001 0.000 0.998 44 N HN 0.079 8.305 8.380 -0.009 0.149 0.424 45 L N 0.327 121.555 121.223 0.008 0.000 1.994 45 L HA -0.417 3.934 4.340 0.017 0.000 0.208 45 L C 1.924 178.817 176.870 0.039 0.000 1.071 45 L CA 3.714 58.562 54.840 0.014 0.000 0.745 45 L CB -0.514 41.542 42.059 -0.005 0.000 0.892 45 L HN 0.331 8.474 8.230 -0.002 0.086 0.431 46 R N -1.212 119.309 120.500 0.035 0.000 2.083 46 R HA -0.431 3.963 4.340 0.091 0.000 0.237 46 R C 1.938 178.283 176.300 0.075 0.000 1.137 46 R CA 3.277 59.415 56.100 0.064 0.000 0.951 46 R CB -0.236 30.088 30.300 0.039 0.000 0.851 46 R HN -0.315 7.966 8.270 0.018 0.000 0.434 47 K N -1.436 118.989 120.400 0.042 0.000 2.097 47 K HA -0.257 4.076 4.320 0.020 0.000 0.205 47 K C 2.336 178.953 176.600 0.029 0.000 1.050 47 K CA 2.948 59.251 56.287 0.027 0.000 0.938 47 K CB -0.680 31.831 32.500 0.018 0.000 0.718 47 K HN -0.142 8.127 8.250 0.031 0.000 0.442 48 K N 0.699 121.125 120.400 0.042 0.000 2.026 48 K HA -0.307 4.029 4.320 0.026 0.000 0.208 48 K C 2.135 178.770 176.600 0.059 0.000 1.048 48 K CA 2.698 59.010 56.287 0.041 0.000 0.929 48 K CB -0.664 31.860 32.500 0.040 0.000 0.713 48 K HN -0.006 8.070 8.250 0.042 0.199 0.439 49 H N 0.529 119.588 119.070 -0.018 0.000 2.265 49 H HA -0.378 4.158 4.556 -0.034 0.000 0.293 49 H C 2.164 177.481 175.328 -0.019 0.000 1.089 49 H CA 3.773 59.806 56.048 -0.025 0.000 1.244 49 H CB -0.096 29.651 29.762 -0.026 0.000 1.355 49 H HN 0.023 8.402 8.280 0.165 0.000 0.485 50 K N -1.971 118.303 120.400 -0.210 0.000 2.044 50 K HA -0.348 3.912 4.320 -0.412 -0.188 0.210 50 K C 3.041 179.548 176.600 -0.155 0.000 1.049 50 K CA 2.852 58.991 56.287 -0.246 0.000 0.927 50 K CB -0.852 31.585 32.500 -0.105 0.000 0.713 50 K HN -0.561 7.670 8.250 -0.031 0.000 0.443 51 R N -0.767 119.689 120.500 -0.073 0.000 2.115 51 R HA -0.233 4.090 4.340 -0.028 0.000 0.230 51 R C 2.423 178.698 176.300 -0.042 0.000 1.111 51 R CA 2.860 58.939 56.100 -0.035 0.000 0.976 51 R CB -0.113 30.184 30.300 -0.004 0.000 0.870 51 R HN -0.580 7.661 8.270 -0.048 0.000 0.445 52 L N 0.423 121.612 121.223 -0.055 0.000 2.017 52 L HA -0.312 4.136 4.340 -0.052 -0.139 0.208 52 L C 1.851 178.682 176.870 -0.065 0.000 1.073 52 L CA 3.247 58.057 54.840 -0.049 0.000 0.745 52 L CB -0.121 41.940 42.059 0.003 0.000 0.894 52 L HN 0.498 8.463 8.230 -0.056 0.231 0.432 53 E N -1.220 118.909 120.200 -0.119 0.000 2.038 53 E HA -0.505 3.814 4.350 -0.052 0.000 0.195 53 E C 2.307 178.890 176.600 -0.028 0.000 1.000 53 E CA 3.688 60.033 56.400 -0.092 0.000 0.803 53 E CB -0.447 29.148 29.700 -0.175 0.000 0.750 53 E HN -0.008 8.228 8.360 -0.206 0.000 0.448 54 A N -1.302 121.499 122.820 -0.032 0.000 1.883 54 A HA -0.356 3.978 4.320 0.023 0.000 0.217 54 A C 2.168 179.788 177.584 0.059 0.000 1.186 54 A CA 3.094 55.141 52.037 0.015 0.000 0.624 54 A CB -0.900 18.107 19.000 0.011 0.000 0.822 54 A HN -0.556 7.554 8.150 -0.066 0.000 0.444 55 E N -1.143 119.076 120.200 0.033 0.000 2.033 55 E HA -0.406 4.046 4.350 0.169 0.000 0.199 55 E C 2.650 179.272 176.600 0.036 0.000 1.011 55 E CA 2.725 59.141 56.400 0.027 0.000 0.815 55 E CB -0.033 29.585 29.700 -0.137 0.000 0.755 55 E HN -0.375 7.985 8.360 -0.001 0.000 0.451 56 L N -0.471 120.769 121.223 0.027 0.000 2.051 56 L HA -0.425 4.234 4.340 0.531 0.000 0.214 56 L C 1.480 178.549 176.870 0.331 0.000 1.076 56 L CA 3.347 58.366 54.840 0.298 0.000 0.758 56 L CB -0.148 42.039 42.059 0.214 0.000 0.890 56 L HN 0.312 8.425 8.230 -0.016 0.108 0.433 57 A N -2.281 120.660 122.820 0.201 0.000 1.917 57 A HA -0.317 4.100 4.320 0.162 0.000 0.219 57 A C 0.795 178.488 177.584 0.183 0.000 1.182 57 A CA 2.580 54.717 52.037 0.166 0.000 0.633 57 A CB -0.548 18.516 19.000 0.106 0.000 0.819 57 A HN -0.404 7.732 8.150 0.141 0.099 0.448 58 A N -3.715 119.248 122.820 0.238 0.000 2.021 58 A HA 0.019 4.408 4.320 0.114 0.000 0.216 58 A C 1.979 179.683 177.584 0.200 0.000 1.163 58 A CA 2.041 54.202 52.037 0.207 0.000 0.676 58 A CB 0.299 19.434 19.000 0.225 0.000 0.818 58 A HN -0.401 7.806 8.150 0.268 0.104 0.453 59 H N -1.414 117.716 119.070 0.100 0.000 2.502 59 H HA -0.128 4.447 4.556 0.030 0.000 0.283 59 H C 2.436 177.610 175.328 -0.257 0.000 1.015 59 H CA 2.016 58.047 56.048 -0.029 0.000 1.298 59 H CB -0.461 29.209 29.762 -0.153 0.000 1.411 59 H HN -0.076 8.457 8.280 0.605 0.110 0.556 60 E N 0.525 120.783 120.200 0.096 0.000 2.006 60 E HA -0.099 4.278 4.350 0.046 0.000 0.192 60 E C -0.530 176.064 176.600 -0.009 0.000 0.993 60 E CA 5.419 61.870 56.400 0.085 0.000 0.808 60 E CB -1.761 28.063 29.700 0.207 0.000 0.764 60 E HN -0.078 8.391 8.360 0.232 0.031 0.449 61 P HA -0.233 4.186 4.420 -0.002 0.000 0.216 61 P C 1.022 178.275 177.300 -0.077 0.000 1.150 61 P CA 2.813 65.900 63.100 -0.022 0.000 0.837 61 P CB -0.627 31.065 31.700 -0.013 0.000 0.786 62 A N -2.354 120.372 122.820 -0.156 0.000 1.851 62 A HA -0.289 3.889 4.320 -0.236 0.000 0.216 62 A C 2.179 179.663 177.584 -0.167 0.000 1.195 62 A CA 3.072 54.948 52.037 -0.268 0.000 0.622 62 A CB -0.715 17.947 19.000 -0.564 0.000 0.831 62 A HN -0.684 7.369 8.150 -0.143 0.012 0.444 63 I N -1.230 119.248 120.570 -0.153 0.000 2.179 63 I HA -0.409 4.204 4.170 0.443 -0.178 0.242 63 I C 2.466 178.646 176.117 0.105 0.000 1.088 63 I CA 3.845 65.179 61.300 0.056 0.000 1.357 63 I CB -0.042 37.721 38.000 -0.396 0.000 1.051 63 I HN -0.402 7.649 8.210 -0.264 0.000 0.409 64 Q N -0.882 118.928 119.800 0.016 0.000 2.096 64 Q HA -0.332 4.052 4.340 0.072 0.000 0.204 64 Q C 2.732 178.763 176.000 0.051 0.000 0.982 64 Q CA 3.080 58.911 55.803 0.047 0.000 0.850 64 Q CB -1.018 27.739 28.738 0.032 0.000 0.901 64 Q HN 0.198 8.444 8.270 -0.039 0.000 0.422 65 G N -0.850 107.961 108.800 0.020 0.000 2.529 65 G HA2 -0.354 3.609 3.960 0.007 0.000 0.219 65 G HA3 -0.354 3.597 3.960 -0.015 0.000 0.219 65 G C 1.376 176.308 174.900 0.053 0.000 1.177 65 G CA 2.401 47.509 45.100 0.013 0.000 0.773 65 G HN 0.476 8.652 8.290 -0.008 0.110 0.573 66 V N 3.941 123.912 119.914 0.094 0.000 2.295 66 V HA -0.346 3.909 4.120 0.225 0.000 0.246 66 V C 1.774 177.998 176.094 0.216 0.000 1.049 66 V CA 2.670 65.083 62.300 0.188 0.000 1.024 66 V CB -0.316 31.583 31.823 0.127 0.000 0.648 66 V HN -0.770 7.469 8.190 0.081 0.000 0.447 67 L N 0.170 121.498 121.223 0.176 0.000 1.997 67 L HA -0.579 3.863 4.340 0.170 0.000 0.216 67 L C 1.721 178.626 176.870 0.058 0.000 1.074 67 L CA 3.832 58.754 54.840 0.137 0.000 0.763 67 L CB -0.382 41.750 42.059 0.122 0.000 0.890 67 L HN -0.418 7.859 8.230 0.181 0.062 0.434 68 D N -1.928 118.494 120.400 0.036 0.000 2.104 68 D HA -0.340 4.296 4.640 -0.007 0.000 0.194 68 D C 2.305 178.570 176.300 -0.058 0.000 0.994 68 D CA 4.107 58.103 54.000 -0.006 0.000 0.830 68 D CB 0.185 40.983 40.800 -0.003 0.000 0.959 68 D HN 0.254 8.655 8.370 0.052 0.000 0.452 69 T N 2.135 116.649 114.554 -0.065 0.000 2.665 69 T HA -0.402 3.856 4.350 -0.154 0.000 0.268 69 T C 2.048 176.503 174.700 -0.409 0.000 1.035 69 T CA 4.683 66.672 62.100 -0.185 0.000 1.151 69 T CB -0.491 68.311 68.868 -0.111 0.000 0.862 69 T HN -0.221 8.016 8.240 -0.005 0.000 0.438 70 G N 0.975 109.517 108.800 -0.429 0.000 2.476 70 G HA2 -0.418 2.942 3.960 -1.001 0.000 0.218 70 G HA3 -0.418 3.429 3.960 -0.189 0.000 0.218 70 G C 0.557 175.304 174.900 -0.255 0.000 1.164 70 G CA 1.970 46.778 45.100 -0.486 0.000 0.768 70 G HN 0.391 8.575 8.290 -0.175 0.000 0.560 71 K N 2.112 122.430 120.400 -0.136 0.000 2.074 71 K HA -0.299 3.980 4.320 -0.068 0.000 0.209 71 K C 2.129 178.665 176.600 -0.108 0.000 1.048 71 K CA 2.807 59.041 56.287 -0.088 0.000 0.926 71 K CB -0.439 32.031 32.500 -0.049 0.000 0.713 71 K HN -0.283 7.832 8.250 -0.102 0.074 0.444 72 K N -0.707 119.611 120.400 -0.137 0.000 2.009 72 K HA -0.246 4.234 4.320 -0.088 -0.214 0.210 72 K C 2.750 179.265 176.600 -0.142 0.000 1.049 72 K CA 2.733 58.945 56.287 -0.125 0.000 0.929 72 K CB -0.504 31.919 32.500 -0.129 0.000 0.714 72 K HN -0.607 7.456 8.250 -0.154 0.095 0.440 73 L N -1.545 119.544 121.223 -0.223 0.000 2.064 73 L HA -0.378 3.956 4.340 -0.163 -0.092 0.216 73 L C 2.424 179.222 176.870 -0.121 0.000 1.077 73 L CA 3.318 58.036 54.840 -0.204 0.000 0.766 73 L CB -0.467 41.393 42.059 -0.331 0.000 0.890 73 L HN 0.010 8.053 8.230 -0.312 0.000 0.435 74 S N -0.191 115.442 115.700 -0.113 0.000 2.359 74 S HA -0.426 4.070 4.470 -0.056 -0.060 0.222 74 S C 2.109 176.678 174.600 -0.052 0.000 1.038 74 S CA 3.948 62.108 58.200 -0.067 0.000 1.051 74 S CB -0.716 62.450 63.200 -0.056 0.000 0.944 74 S HN -0.086 8.055 8.310 -0.142 0.083 0.433 75 D N 0.211 120.579 120.400 -0.054 0.000 2.218 75 D HA -0.198 4.423 4.640 -0.032 0.000 0.204 75 D C 1.252 177.530 176.300 -0.038 0.000 0.976 75 D CA 2.498 56.474 54.000 -0.040 0.000 0.853 75 D CB -0.726 40.051 40.800 -0.039 0.000 0.939 75 D HN -0.559 7.772 8.370 -0.064 0.000 0.481 76 D N -3.502 116.869 120.400 -0.048 0.000 2.354 76 D HA 0.037 4.658 4.640 -0.031 0.000 0.209 76 D C 0.362 176.644 176.300 -0.030 0.000 1.015 76 D CA 1.130 55.106 54.000 -0.039 0.000 0.867 76 D CB 0.892 41.662 40.800 -0.049 0.000 0.933 76 D HN -0.208 7.974 8.370 -0.063 0.150 0.520 77 N N -1.934 116.746 118.700 -0.032 0.000 2.500 77 N HA 0.073 4.804 4.740 -0.014 0.000 0.292 77 N C 0.025 175.524 175.510 -0.019 0.000 0.775 77 N CA 0.711 53.749 53.050 -0.021 0.000 1.052 77 N CB 1.783 40.261 38.487 -0.016 0.000 1.737 77 N HN -0.122 8.063 8.380 -0.041 0.170 1.182 78 T N -1.644 112.895 114.554 -0.026 0.000 13.429 78 T HA -0.529 3.907 4.350 -0.026 -0.102 0.419 78 T C -0.433 174.259 174.700 -0.013 0.000 1.442 78 T CA 3.308 65.395 62.100 -0.021 0.000 2.357 78 T CB -1.914 66.943 68.868 -0.017 0.000 2.797 78 T HN -0.381 7.837 8.240 -0.036 0.000 0.566 79 I N 5.491 126.056 120.570 -0.008 0.000 2.886 79 I HA -0.565 3.604 4.170 -0.003 0.000 0.293 79 I C 0.804 176.921 176.117 0.001 0.000 1.157 79 I CA 2.577 63.875 61.300 -0.003 0.000 1.472 79 I CB -1.680 36.320 38.000 -0.000 0.000 1.492 79 I HN -0.029 8.126 8.210 -0.008 0.049 0.652 80 G N 7.031 115.831 108.800 -0.001 0.000 3.151 80 G HA2 -0.326 3.636 3.960 0.003 0.000 0.197 80 G HA3 -0.326 3.641 3.960 0.012 0.000 0.197 80 G C 0.490 175.386 174.900 -0.006 0.000 1.682 80 G CA 0.306 45.408 45.100 0.003 0.000 1.205 80 G HN -0.076 8.212 8.290 -0.004 0.000 0.510 81 K N 3.470 123.868 120.400 -0.004 0.000 2.173 81 K HA -0.378 3.949 4.320 0.012 0.000 0.207 81 K C 1.459 178.051 176.600 -0.013 0.000 1.046 81 K CA 2.704 58.988 56.287 -0.004 0.000 0.929 81 K CB -0.398 32.087 32.500 -0.025 0.000 0.720 81 K HN -0.387 8.137 8.250 -0.003 -0.276 0.453 82 E N -0.896 119.295 120.200 -0.015 0.000 2.114 82 E HA -0.401 3.943 4.350 -0.009 0.000 0.199 82 E C 2.269 178.854 176.600 -0.024 0.000 1.008 82 E CA 3.561 59.952 56.400 -0.014 0.000 0.810 82 E CB -0.465 29.229 29.700 -0.010 0.000 0.739 82 E HN -0.378 7.949 8.360 -0.013 0.025 0.456 83 E N -1.364 118.813 120.200 -0.039 0.000 2.077 83 E HA -0.277 4.047 4.350 -0.044 0.000 0.193 83 E C 2.217 178.749 176.600 -0.113 0.000 0.989 83 E CA 2.725 59.087 56.400 -0.063 0.000 0.800 83 E CB -0.788 28.873 29.700 -0.065 0.000 0.746 83 E HN 0.006 8.235 8.360 -0.032 0.112 0.452 84 I N 0.774 121.258 120.570 -0.145 0.000 2.226 84 I HA -0.557 3.373 4.170 -0.400 0.000 0.245 84 I C 1.782 177.850 176.117 -0.082 0.000 1.100 84 I CA 3.478 64.652 61.300 -0.211 0.000 1.374 84 I CB -0.595 37.336 38.000 -0.116 0.000 1.057 84 I HN -0.638 7.419 8.210 -0.106 0.089 0.413 85 Q N -0.238 119.557 119.800 -0.009 0.000 2.077 85 Q HA -0.556 3.822 4.340 0.062 0.000 0.206 85 Q C 2.138 178.145 176.000 0.011 0.000 0.989 85 Q CA 3.893 59.711 55.803 0.025 0.000 0.853 85 Q CB -0.471 28.280 28.738 0.022 0.000 0.907 85 Q HN -0.082 8.106 8.270 -0.010 0.076 0.418 86 Q N -1.067 118.726 119.800 -0.012 0.000 2.045 86 Q HA -0.412 3.935 4.340 0.012 0.000 0.206 86 Q C 2.459 178.453 176.000 -0.010 0.000 0.991 86 Q CA 3.171 58.970 55.803 -0.006 0.000 0.851 86 Q CB -0.195 28.534 28.738 -0.015 0.000 0.911 86 Q HN -0.636 7.620 8.270 -0.023 0.000 0.418 87 R N -1.140 119.329 120.500 -0.052 0.000 2.083 87 R HA -0.270 4.050 4.340 -0.034 0.000 0.237 87 R C 2.823 179.109 176.300 -0.023 0.000 1.137 87 R CA 2.829 58.893 56.100 -0.061 0.000 0.951 87 R CB -0.104 30.106 30.300 -0.150 0.000 0.851 87 R HN -0.724 7.426 8.270 -0.085 0.069 0.434 88 L N -0.156 121.058 121.223 -0.014 0.000 2.187 88 L HA -0.179 4.187 4.340 0.044 0.000 0.213 88 L C 1.057 178.015 176.870 0.147 0.000 1.100 88 L CA 2.917 57.799 54.840 0.069 0.000 0.765 88 L CB -0.130 41.988 42.059 0.099 0.000 0.904 88 L HN 0.483 8.515 8.230 -0.041 0.173 0.437 89 A N -1.920 120.956 122.820 0.093 0.000 1.978 89 A HA -0.431 3.957 4.320 0.113 0.000 0.220 89 A C 1.816 179.467 177.584 0.113 0.000 1.170 89 A CA 3.158 55.254 52.037 0.098 0.000 0.636 89 A CB -1.180 17.858 19.000 0.064 0.000 0.810 89 A HN 0.272 8.311 8.150 0.057 0.145 0.448 90 Q N -1.482 118.371 119.800 0.089 0.000 2.079 90 Q HA -0.266 4.121 4.340 0.079 0.000 0.200 90 Q C 1.777 177.839 176.000 0.103 0.000 0.974 90 Q CA 3.250 59.088 55.803 0.058 0.000 0.840 90 Q CB -0.164 28.556 28.738 -0.030 0.000 0.898 90 Q HN -0.306 7.862 8.270 0.065 0.141 0.430 91 F N 0.304 120.234 119.950 -0.033 0.000 2.065 91 F HA -0.320 4.291 4.527 -0.010 -0.090 0.298 91 F C 1.735 177.638 175.800 0.170 0.000 1.112 91 F CA 2.550 60.571 58.000 0.036 0.000 1.212 91 F CB -0.452 38.569 39.000 0.036 0.000 0.975 91 F HN -0.850 7.507 8.300 0.246 0.090 0.476 92 V N -1.936 118.089 119.914 0.185 0.000 2.287 92 V HA -0.626 3.535 4.120 0.069 0.000 0.248 92 V C 1.864 178.060 176.094 0.171 0.000 1.053 92 V CA 4.119 66.497 62.300 0.129 0.000 1.027 92 V CB -1.213 30.693 31.823 0.138 0.000 0.646 92 V HN -0.444 7.909 8.190 0.271 0.000 0.447 93 D N -0.267 120.237 120.400 0.173 0.000 2.116 93 D HA -0.410 4.306 4.640 0.126 0.000 0.193 93 D C 1.898 178.341 176.300 0.237 0.000 0.998 93 D CA 3.468 57.574 54.000 0.177 0.000 0.836 93 D CB 0.113 41.020 40.800 0.178 0.000 0.951 93 D HN -0.322 8.146 8.370 0.164 0.000 0.449 94 H N 0.610 119.753 119.070 0.122 0.000 2.290 94 H HA -0.280 4.333 4.556 0.095 0.000 0.298 94 H C 2.079 177.503 175.328 0.159 0.000 1.087 94 H CA 3.263 59.389 56.048 0.131 0.000 1.291 94 H CB -0.257 29.610 29.762 0.175 0.000 1.369 94 H HN 0.162 8.675 8.280 0.388 0.000 0.492 95 W N -0.903 120.421 121.300 0.040 0.000 2.338 95 W HA -0.517 4.125 4.660 -0.030 0.000 0.304 95 W C 1.617 178.123 176.519 -0.022 0.000 1.212 95 W CA 1.870 59.191 57.345 -0.040 0.000 1.264 95 W CB 0.516 29.894 29.460 -0.136 0.000 1.142 95 W HN 0.136 8.537 8.180 0.369 0.000 0.512 96 K N -0.896 119.513 120.400 0.014 0.000 2.020 96 K HA -0.502 3.700 4.320 -0.195 0.000 0.212 96 K C 1.979 178.485 176.600 -0.157 0.000 1.050 96 K CA 3.498 59.722 56.287 -0.105 0.000 0.929 96 K CB -0.508 31.989 32.500 -0.004 0.000 0.714 96 K HN 0.282 8.444 8.250 0.157 0.182 0.443 97 E N -0.815 119.332 120.200 -0.087 0.000 2.058 97 E HA -0.338 3.954 4.350 -0.097 0.000 0.194 97 E C 2.541 179.040 176.600 -0.169 0.000 0.997 97 E CA 2.832 59.167 56.400 -0.108 0.000 0.801 97 E CB -0.460 29.187 29.700 -0.089 0.000 0.746 97 E HN -0.393 7.957 8.360 -0.018 0.000 0.450 98 L N -0.605 120.498 121.223 -0.200 0.000 2.013 98 L HA -0.340 3.893 4.340 -0.177 0.000 0.212 98 L C 2.167 178.794 176.870 -0.405 0.000 1.073 98 L CA 2.900 57.579 54.840 -0.268 0.000 0.753 98 L CB -0.985 40.937 42.059 -0.230 0.000 0.890 98 L HN 0.053 8.138 8.230 -0.136 0.063 0.432 99 K N -0.758 119.286 120.400 -0.594 0.000 2.009 99 K HA -0.458 3.527 4.320 -0.558 0.000 0.210 99 K C 1.836 178.269 176.600 -0.278 0.000 1.049 99 K CA 3.254 59.230 56.287 -0.518 0.000 0.929 99 K CB -0.373 31.798 32.500 -0.549 0.000 0.714 99 K HN 0.267 8.111 8.250 -0.677 0.000 0.440 100 Q N -0.649 119.019 119.800 -0.220 0.000 2.077 100 Q HA -0.340 3.923 4.340 -0.129 0.000 0.206 100 Q C 2.271 178.193 176.000 -0.130 0.000 0.989 100 Q CA 3.111 58.827 55.803 -0.145 0.000 0.853 100 Q CB -0.399 28.271 28.738 -0.113 0.000 0.907 100 Q HN -0.271 7.856 8.270 -0.238 0.000 0.418 101 L N -0.205 120.936 121.223 -0.138 0.000 2.012 101 L HA -0.431 3.850 4.340 -0.099 0.000 0.210 101 L C 1.840 178.642 176.870 -0.113 0.000 1.073 101 L CA 2.623 57.394 54.840 -0.114 0.000 0.748 101 L CB -0.307 41.688 42.059 -0.107 0.000 0.891 101 L HN 0.142 8.278 8.230 -0.157 0.000 0.431 102 A N -1.366 121.380 122.820 -0.123 0.000 1.883 102 A HA -0.446 3.852 4.320 -0.036 0.000 0.217 102 A C 1.650 179.185 177.584 -0.081 0.000 1.186 102 A CA 3.085 55.079 52.037 -0.072 0.000 0.624 102 A CB -0.901 18.053 19.000 -0.078 0.000 0.822 102 A HN 0.157 8.208 8.150 -0.164 0.000 0.444 103 A N -1.693 121.070 122.820 -0.095 0.000 1.883 103 A HA -0.414 3.874 4.320 -0.053 0.000 0.217 103 A C 1.737 179.249 177.584 -0.121 0.000 1.186 103 A CA 3.159 55.145 52.037 -0.087 0.000 0.624 103 A CB -0.607 18.344 19.000 -0.082 0.000 0.822 103 A HN 0.102 8.182 8.150 -0.117 0.000 0.444 104 A N -1.365 121.385 122.820 -0.117 0.000 1.883 104 A HA -0.310 3.950 4.320 -0.099 0.000 0.217 104 A C 1.779 179.269 177.584 -0.157 0.000 1.186 104 A CA 2.679 54.648 52.037 -0.115 0.000 0.624 104 A CB -0.518 18.426 19.000 -0.094 0.000 0.822 104 A HN -0.126 7.959 8.150 -0.109 0.000 0.444 105 R N -0.334 120.051 120.500 -0.192 0.000 2.096 105 R HA -0.245 3.985 4.340 -0.184 0.000 0.240 105 R C 2.635 178.663 176.300 -0.454 0.000 1.139 105 R CA 1.874 57.818 56.100 -0.261 0.000 0.952 105 R CB -0.201 29.963 30.300 -0.226 0.000 0.854 105 R HN -0.060 8.113 8.270 -0.161 0.000 0.436 106 G N -1.199 107.183 108.800 -0.698 0.000 2.440 106 G HA2 -0.200 2.978 3.960 -1.302 0.000 0.218 106 G HA3 -0.200 3.433 3.960 -0.545 0.000 0.218 106 G C 0.127 174.860 174.900 -0.278 0.000 1.154 106 G CA 0.832 45.470 45.100 -0.770 0.000 0.767 106 G HN -0.230 7.730 8.290 -0.550 0.000 0.552 107 Q N 0.000 119.689 119.800 -0.185 0.000 2.315 107 Q HA 0.000 4.293 4.340 -0.079 0.000 0.214 107 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 107 Q CB 0.000 28.690 28.738 -0.079 0.000 1.108 107 Q HN 0.000 8.153 8.270 -0.195 0.000 0.481