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 1h8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADTDTAEQV IASFRILASD KPYILAEELR RELPPDQAQY CIKRMPAYSG DATA SEQUENCE PGSVPGALDY AAFSSALYGE SDL 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 M HA 0.000 4.467 4.480 -0.021 0.000 0.000 1 M C 0.000 176.289 176.300 -0.018 0.000 0.000 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.000 1 M CB 0.000 32.587 32.600 -0.021 0.000 0.000 2 A N 0.076 122.887 122.820 -0.016 0.000 2.235 2 A HA 0.085 4.399 4.320 -0.011 0.000 0.208 2 A C -0.993 176.584 177.584 -0.011 0.000 1.172 2 A CA 1.571 53.601 52.037 -0.012 0.000 0.786 2 A CB -0.013 18.982 19.000 -0.009 0.000 0.804 2 A HN 0.097 8.236 8.150 -0.017 0.000 0.479 3 D N -3.515 116.876 120.400 -0.016 0.000 2.736 3 D HA 0.149 4.781 4.640 -0.014 0.000 0.223 3 D C -1.506 174.778 176.300 -0.027 0.000 1.231 3 D CA 0.022 54.012 54.000 -0.017 0.000 0.818 3 D CB 2.728 43.522 40.800 -0.010 0.000 1.587 3 D HN -0.517 7.833 8.370 -0.020 0.008 0.463 4 T N -0.005 114.530 114.554 -0.031 0.000 3.578 4 T HA 0.140 4.459 4.350 -0.052 0.000 0.343 4 T C -1.947 172.719 174.700 -0.057 0.000 1.126 4 T CA 0.448 62.520 62.100 -0.046 0.000 1.092 4 T CB 1.483 70.327 68.868 -0.040 0.000 1.160 4 T HN -0.372 7.852 8.240 -0.027 0.000 0.469 5 D N 7.951 128.301 120.400 -0.085 0.000 4.051 5 D HA 0.055 4.633 4.640 -0.102 0.000 0.224 5 D C -0.621 175.564 176.300 -0.191 0.000 1.327 5 D CA 0.718 54.653 54.000 -0.108 0.000 0.794 5 D CB 0.280 41.037 40.800 -0.072 0.000 1.621 5 D HN 0.359 8.673 8.370 -0.093 0.000 0.649 6 T N -1.774 112.633 114.554 -0.244 0.000 13.157 6 T HA -0.550 3.536 4.350 -0.440 0.000 0.419 6 T C 0.676 175.141 174.700 -0.392 0.000 1.441 6 T CA 3.499 65.303 62.100 -0.492 0.000 2.364 6 T CB -1.558 66.851 68.868 -0.764 0.000 2.813 6 T HN 0.154 8.287 8.240 -0.179 0.000 0.644 7 A N 1.172 123.815 122.820 -0.296 0.000 1.897 7 A HA -0.236 4.103 4.320 0.031 0.000 0.215 7 A C 1.317 178.900 177.584 -0.001 0.000 1.181 7 A CA 2.965 54.964 52.037 -0.063 0.000 0.620 7 A CB -0.378 18.608 19.000 -0.024 0.000 0.821 7 A HN 0.341 8.265 8.150 -0.311 0.039 0.443 8 E N -1.751 118.433 120.200 -0.028 0.000 2.110 8 E HA -0.297 4.079 4.350 0.043 0.000 0.193 8 E C 1.991 178.590 176.600 -0.002 0.000 0.988 8 E CA 3.127 59.531 56.400 0.005 0.000 0.804 8 E CB -0.822 28.869 29.700 -0.015 0.000 0.745 8 E HN -0.353 7.968 8.360 -0.065 0.000 0.458 9 Q N -2.700 117.077 119.800 -0.039 0.000 2.084 9 Q HA -0.273 4.040 4.340 -0.046 0.000 0.202 9 Q C 2.411 178.384 176.000 -0.045 0.000 0.978 9 Q CA 3.484 59.259 55.803 -0.048 0.000 0.844 9 Q CB -0.612 28.085 28.738 -0.068 0.000 0.898 9 Q HN 0.282 8.498 8.270 -0.070 0.013 0.426 10 V N 0.369 120.277 119.914 -0.009 0.000 2.358 10 V HA -0.383 3.652 4.120 -0.142 0.000 0.246 10 V C 2.142 178.271 176.094 0.058 0.000 1.047 10 V CA 3.389 65.685 62.300 -0.006 0.000 1.035 10 V CB -0.873 31.018 31.823 0.112 0.000 0.658 10 V HN -0.624 7.570 8.190 0.006 0.000 0.452 11 I N 0.173 120.825 120.570 0.137 0.000 2.179 11 I HA -0.613 3.700 4.170 0.238 0.000 0.242 11 I C 1.663 177.787 176.117 0.012 0.000 1.088 11 I CA 4.667 66.077 61.300 0.184 0.000 1.357 11 I CB -0.847 37.312 38.000 0.264 0.000 1.051 11 I HN -0.394 7.893 8.210 0.128 0.000 0.409 12 A N -0.699 122.127 122.820 0.009 0.000 1.933 12 A HA -0.388 3.933 4.320 0.001 0.000 0.218 12 A C 1.988 179.523 177.584 -0.082 0.000 1.175 12 A CA 3.230 55.253 52.037 -0.023 0.000 0.628 12 A CB -0.938 18.051 19.000 -0.019 0.000 0.814 12 A HN 0.471 8.635 8.150 0.024 0.000 0.444 13 S N -0.039 115.584 115.700 -0.128 0.000 2.368 13 S HA -0.266 4.113 4.470 -0.152 0.000 0.224 13 S C 2.161 176.604 174.600 -0.263 0.000 1.029 13 S CA 3.774 61.852 58.200 -0.203 0.000 0.988 13 S CB 0.112 63.150 63.200 -0.269 0.000 0.838 13 S HN -0.074 7.982 8.310 -0.110 0.189 0.462 14 F N 1.935 121.669 119.950 -0.361 0.000 2.146 14 F HA -0.242 4.082 4.527 -0.338 0.000 0.298 14 F C 1.485 176.977 175.800 -0.513 0.000 1.096 14 F CA 2.978 60.634 58.000 -0.574 0.000 1.275 14 F CB -0.191 38.042 39.000 -1.278 0.000 1.008 14 F HN 0.645 8.670 8.300 -0.255 0.123 0.480 15 R N 0.373 120.719 120.500 -0.257 0.000 2.103 15 R HA -0.376 3.977 4.340 0.022 0.000 0.242 15 R C 2.737 179.017 176.300 -0.034 0.000 1.142 15 R CA 3.620 59.686 56.100 -0.057 0.000 0.960 15 R CB -0.237 30.070 30.300 0.013 0.000 0.858 15 R HN 0.367 8.348 8.270 -0.293 0.113 0.439 16 I N -0.687 119.852 120.570 -0.052 0.000 2.226 16 I HA -0.437 3.716 4.170 -0.028 0.000 0.245 16 I C 2.504 178.607 176.117 -0.023 0.000 1.100 16 I CA 3.960 65.237 61.300 -0.039 0.000 1.374 16 I CB -0.072 37.894 38.000 -0.056 0.000 1.057 16 I HN -0.385 7.775 8.210 -0.077 0.004 0.413 17 L N -0.723 120.489 121.223 -0.018 0.000 2.056 17 L HA -0.286 4.060 4.340 0.010 0.000 0.207 17 L C 1.306 178.206 176.870 0.049 0.000 1.078 17 L CA 1.947 56.802 54.840 0.024 0.000 0.749 17 L CB -1.250 40.845 42.059 0.061 0.000 0.901 17 L HN -0.577 7.551 8.230 -0.045 0.075 0.433 18 A N -5.490 117.362 122.820 0.054 0.000 2.235 18 A HA -0.121 4.237 4.320 0.063 0.000 0.208 18 A C -0.923 176.649 177.584 -0.021 0.000 1.172 18 A CA 0.242 52.300 52.037 0.036 0.000 0.786 18 A CB 0.159 19.192 19.000 0.054 0.000 0.804 18 A HN -0.004 8.104 8.150 0.049 0.072 0.479 19 S N -3.331 112.361 115.700 -0.013 0.000 3.829 19 S HA -0.404 4.058 4.470 -0.014 0.000 0.461 19 S C -1.118 173.458 174.600 -0.041 0.000 0.849 19 S CA 0.801 58.989 58.200 -0.021 0.000 1.323 19 S CB -1.106 62.086 63.200 -0.013 0.000 0.872 19 S HN -0.521 7.564 8.310 -0.002 0.223 0.613 20 D N -1.658 118.722 120.400 -0.032 0.000 2.735 20 D HA -0.371 4.260 4.640 -0.015 0.000 0.235 20 D C -0.884 175.370 176.300 -0.077 0.000 1.175 20 D CA 2.073 56.054 54.000 -0.033 0.000 0.683 20 D CB -0.631 40.156 40.800 -0.022 0.000 1.008 20 D HN -0.198 8.158 8.370 -0.022 0.000 0.416 21 K N -2.558 117.771 120.400 -0.119 0.000 2.422 21 K HA 0.464 4.603 4.320 -0.302 0.000 0.251 21 K C -1.859 174.612 176.600 -0.216 0.000 0.933 21 K CA -2.853 53.238 56.287 -0.327 0.000 0.798 21 K CB 2.490 34.624 32.500 -0.609 0.000 1.238 21 K HN -0.863 7.350 8.250 -0.063 0.000 0.428 22 P HA 0.046 4.508 4.420 0.070 0.000 0.242 22 P C -2.175 175.115 177.300 -0.017 0.000 1.197 22 P CA 0.356 63.445 63.100 -0.018 0.000 0.765 22 P CB 0.248 31.991 31.700 0.073 0.000 0.936 23 Y N -7.712 112.636 120.300 0.079 0.000 2.625 23 Y HA 0.686 5.278 4.550 -0.109 -0.108 0.338 23 Y C -2.472 173.515 175.900 0.144 0.000 1.123 23 Y CA -3.016 55.102 58.100 0.030 0.000 1.046 23 Y CB 2.425 40.874 38.460 -0.017 0.000 1.299 23 Y HN -1.048 6.628 8.280 -0.852 0.092 0.464 24 I N 0.316 121.105 120.570 0.366 0.000 2.608 24 I HA 0.315 4.625 4.170 0.232 0.000 0.295 24 I C -1.568 174.691 176.117 0.236 0.000 1.049 24 I CA -2.856 58.613 61.300 0.280 0.000 1.063 24 I CB 4.239 42.395 38.000 0.259 0.000 1.248 24 I HN 0.343 8.739 8.210 0.309 0.000 0.424 25 L N 4.100 125.439 121.223 0.194 0.000 2.399 25 L HA 0.237 4.632 4.340 0.091 0.000 0.266 25 L C 1.119 178.044 176.870 0.093 0.000 1.114 25 L CA -0.998 53.913 54.840 0.119 0.000 0.804 25 L CB 0.914 43.035 42.059 0.104 0.000 1.146 25 L HN 0.278 8.622 8.230 0.190 0.000 0.451 26 A N 2.665 125.522 122.820 0.061 0.000 1.902 26 A HA -0.351 4.007 4.320 0.064 0.000 0.217 26 A C 1.741 179.360 177.584 0.059 0.000 1.181 26 A CA 3.688 55.758 52.037 0.055 0.000 0.623 26 A CB -0.318 18.701 19.000 0.032 0.000 0.818 26 A HN 0.910 9.087 8.150 0.044 0.000 0.443 27 E N -0.819 119.411 120.200 0.050 0.000 2.153 27 E HA -0.433 3.942 4.350 0.041 0.000 0.194 27 E C 2.146 178.781 176.600 0.059 0.000 0.988 27 E CA 3.564 59.992 56.400 0.046 0.000 0.811 27 E CB -0.954 28.768 29.700 0.037 0.000 0.746 27 E HN 0.197 8.583 8.360 0.043 0.000 0.466 28 E N -0.741 119.503 120.200 0.073 0.000 2.051 28 E HA -0.274 4.116 4.350 0.067 0.000 0.192 28 E C 2.593 179.249 176.600 0.094 0.000 0.991 28 E CA 2.919 59.369 56.400 0.082 0.000 0.799 28 E CB -0.618 29.142 29.700 0.101 0.000 0.748 28 E HN -0.229 8.067 8.360 0.077 0.109 0.449 29 L N -1.940 119.353 121.223 0.117 0.000 2.127 29 L HA -0.353 4.083 4.340 0.161 0.000 0.211 29 L C 2.745 179.674 176.870 0.099 0.000 1.089 29 L CA 3.129 58.052 54.840 0.138 0.000 0.757 29 L CB -0.833 41.323 42.059 0.162 0.000 0.899 29 L HN -0.471 7.829 8.230 0.117 0.000 0.434 30 R N -2.275 118.272 120.500 0.078 0.000 2.075 30 R HA -0.285 4.091 4.340 0.060 0.000 0.232 30 R C 1.485 177.814 176.300 0.049 0.000 1.126 30 R CA 2.933 59.068 56.100 0.059 0.000 0.963 30 R CB -0.205 30.123 30.300 0.048 0.000 0.858 30 R HN -0.552 7.658 8.270 0.076 0.106 0.435 31 R N -4.093 116.436 120.500 0.048 0.000 2.223 31 R HA -0.042 4.317 4.340 0.032 0.000 0.198 31 R C 1.938 178.261 176.300 0.038 0.000 0.984 31 R CA 1.361 57.484 56.100 0.038 0.000 1.018 31 R CB 0.693 31.013 30.300 0.034 0.000 0.945 31 R HN -0.562 7.661 8.270 0.054 0.079 0.479 32 E N -3.080 117.150 120.200 0.050 0.000 2.364 32 E HA 0.037 4.406 4.350 0.030 0.000 0.196 32 E C -0.438 176.188 176.600 0.043 0.000 0.990 32 E CA 0.867 57.294 56.400 0.045 0.000 0.886 32 E CB 1.648 31.384 29.700 0.061 0.000 0.866 32 E HN 0.195 8.396 8.360 0.063 0.197 0.493 33 L N -0.203 121.057 121.223 0.061 0.000 2.370 33 L HA 0.441 4.803 4.340 0.036 0.000 0.266 33 L C -2.725 174.177 176.870 0.053 0.000 1.002 33 L CA -3.013 51.863 54.840 0.059 0.000 0.818 33 L CB 2.602 44.725 42.059 0.106 0.000 1.325 33 L HN -0.101 8.045 8.230 0.071 0.127 0.418 34 P HA 0.095 4.531 4.420 0.027 0.000 0.261 34 P C -1.279 176.049 177.300 0.046 0.000 1.165 34 P CA -0.637 62.483 63.100 0.033 0.000 0.759 34 P CB -0.571 31.143 31.700 0.022 0.000 0.772 35 P HA -0.369 4.080 4.420 0.048 0.000 0.220 35 P C 1.097 178.430 177.300 0.054 0.000 1.155 35 P CA 2.998 66.125 63.100 0.044 0.000 0.880 35 P CB 0.074 31.794 31.700 0.033 0.000 0.790 36 D N -4.943 115.486 120.400 0.048 0.000 2.144 36 D HA -0.284 4.393 4.640 0.062 0.000 0.200 36 D C 2.396 178.750 176.300 0.089 0.000 0.978 36 D CA 3.610 57.644 54.000 0.058 0.000 0.833 36 D CB -0.836 39.983 40.800 0.032 0.000 0.961 36 D HN 0.280 8.662 8.370 0.037 0.010 0.470 37 Q N -0.145 119.706 119.800 0.085 0.000 2.079 37 Q HA -0.244 4.172 4.340 0.127 0.000 0.200 37 Q C 2.080 178.191 176.000 0.185 0.000 0.974 37 Q CA 2.702 58.583 55.803 0.130 0.000 0.840 37 Q CB -0.461 28.338 28.738 0.101 0.000 0.898 37 Q HN 0.238 8.432 8.270 0.064 0.114 0.430 38 A N -0.139 122.767 122.820 0.142 0.000 1.883 38 A HA -0.410 4.012 4.320 0.170 0.000 0.217 38 A C 1.728 179.375 177.584 0.106 0.000 1.186 38 A CA 3.545 55.663 52.037 0.135 0.000 0.624 38 A CB -0.783 18.278 19.000 0.100 0.000 0.822 38 A HN -0.158 8.060 8.150 0.113 0.000 0.444 39 Q N -0.824 119.032 119.800 0.093 0.000 2.050 39 Q HA -0.353 4.005 4.340 0.031 0.000 0.202 39 Q C 2.121 178.153 176.000 0.053 0.000 0.980 39 Q CA 3.288 59.127 55.803 0.060 0.000 0.840 39 Q CB -0.122 28.654 28.738 0.064 0.000 0.898 39 Q HN -0.565 7.761 8.270 0.094 0.000 0.424 40 Y N 0.017 120.305 120.300 -0.019 0.000 2.145 40 Y HA -0.404 4.108 4.550 -0.064 0.000 0.286 40 Y C 1.935 177.747 175.900 -0.147 0.000 1.145 40 Y CA 3.468 61.534 58.100 -0.057 0.000 1.148 40 Y CB 0.222 38.675 38.460 -0.012 0.000 0.981 40 Y HN -0.650 7.778 8.280 0.247 0.000 0.507 41 C N -1.073 118.281 119.300 0.090 0.000 2.453 41 C HA -0.417 3.708 4.460 -0.559 0.000 0.277 41 C C 2.063 176.907 174.990 -0.243 0.000 1.262 41 C CA 4.052 62.983 59.018 -0.144 0.000 1.718 41 C CB -0.852 27.038 27.740 0.249 0.000 2.031 41 C HN 0.067 8.466 8.230 0.280 0.000 0.480 42 I N -2.457 118.060 120.570 -0.089 0.000 2.462 42 I HA -0.492 3.648 4.170 -0.050 0.000 0.259 42 I C 0.827 176.849 176.117 -0.157 0.000 1.156 42 I CA 3.392 64.643 61.300 -0.082 0.000 1.417 42 I CB -0.536 37.447 38.000 -0.029 0.000 1.088 42 I HN 0.240 8.335 8.210 -0.003 0.113 0.442 43 K N -3.219 117.028 120.400 -0.255 0.000 2.098 43 K HA -0.225 3.983 4.320 -0.188 0.000 0.203 43 K C 1.598 177.994 176.600 -0.340 0.000 1.051 43 K CA 1.684 57.805 56.287 -0.277 0.000 0.957 43 K CB 0.356 32.656 32.500 -0.334 0.000 0.738 43 K HN -0.591 7.323 8.250 -0.293 0.160 0.447 44 R N -2.210 117.959 120.500 -0.552 0.000 2.092 44 R HA -0.212 3.893 4.340 -0.392 0.000 0.226 44 R C 1.062 177.201 176.300 -0.267 0.000 1.140 44 R CA 1.005 56.772 56.100 -0.555 0.000 0.910 44 R CB 0.259 29.709 30.300 -1.416 0.000 0.822 44 R HN -0.438 7.326 8.270 -0.702 0.084 0.433 45 M N -0.304 119.162 119.600 -0.223 0.000 2.409 45 M HA -0.059 4.503 4.480 0.046 -0.054 0.376 45 M C -1.574 174.688 176.300 -0.063 0.000 1.631 45 M CA -0.547 54.730 55.300 -0.039 0.000 0.987 45 M CB -1.319 31.267 32.600 -0.024 0.000 2.090 45 M HN -0.757 7.290 8.290 -0.405 0.000 0.474 46 P HA -0.083 4.295 4.420 -0.069 0.000 0.302 46 P C -0.546 176.728 177.300 -0.045 0.000 1.301 46 P CA -0.273 62.789 63.100 -0.063 0.000 0.770 46 P CB 0.365 32.020 31.700 -0.075 0.000 1.458 47 A N -0.273 122.498 122.820 -0.083 0.000 3.056 47 A HA 0.079 4.477 4.320 0.130 0.000 0.274 47 A C -1.100 176.328 177.584 -0.260 0.000 1.661 47 A CA -1.498 50.518 52.037 -0.034 0.000 1.363 47 A CB -1.283 17.649 19.000 -0.112 0.000 1.139 47 A HN 0.022 8.101 8.150 -0.119 0.000 0.598 48 Y N -2.217 118.039 120.300 -0.073 0.000 2.584 48 Y HA -0.509 4.323 4.550 -0.087 -0.335 0.292 48 Y C -0.885 174.975 175.900 -0.068 0.000 0.976 48 Y CA 0.188 58.243 58.100 -0.075 0.000 1.090 48 Y CB -1.004 37.407 38.460 -0.081 0.000 0.929 48 Y HN -0.460 7.916 8.280 0.136 -0.014 0.713 49 S N 1.934 117.560 115.700 -0.123 0.000 3.225 49 S HA -0.078 4.098 4.470 -0.489 0.000 0.128 49 S C -1.384 173.245 174.600 0.048 0.000 0.806 49 S CA 0.085 58.153 58.200 -0.220 0.000 0.814 49 S CB 0.513 63.603 63.200 -0.183 0.000 1.476 49 S HN 0.039 8.603 8.310 0.424 0.000 0.608 50 G N 1.602 110.527 108.800 0.208 0.000 2.818 50 G HA2 0.530 4.601 3.960 0.186 0.000 0.286 50 G HA3 0.530 4.548 3.960 0.097 0.000 0.286 50 G C -2.078 172.896 174.900 0.123 0.000 1.364 50 G CA -1.291 43.902 45.100 0.155 0.000 0.938 50 G HN -0.399 8.131 8.290 0.400 0.000 0.490 51 P HA 0.059 4.510 4.420 0.052 0.000 0.215 51 P C 0.539 177.868 177.300 0.049 0.000 1.157 51 P CA 1.228 64.363 63.100 0.057 0.000 0.869 51 P CB 0.736 32.462 31.700 0.043 0.000 0.781 52 G N -1.326 107.502 108.800 0.046 0.000 3.678 52 G HA2 0.198 4.176 3.960 0.030 0.000 0.287 52 G HA3 0.198 4.162 3.960 0.007 0.000 0.287 52 G C -0.470 174.410 174.900 -0.034 0.000 1.280 52 G CA -0.811 44.300 45.100 0.018 0.000 1.118 52 G HN -0.145 8.182 8.290 0.062 0.000 0.563 53 S N 0.046 115.706 115.700 -0.067 0.000 2.817 53 S HA -0.111 4.097 4.470 -0.435 0.000 0.252 53 S C -0.885 173.438 174.600 -0.462 0.000 1.397 53 S CA 1.335 59.327 58.200 -0.346 0.000 0.986 53 S CB 0.571 63.612 63.200 -0.266 0.000 0.947 53 S HN -0.470 7.753 8.310 0.020 0.099 0.554 54 V N -4.957 114.511 119.914 -0.745 0.000 3.167 54 V HA 0.429 4.364 4.120 -0.309 0.000 0.310 54 V C -2.374 173.453 176.094 -0.444 0.000 1.207 54 V CA -3.271 58.735 62.300 -0.491 0.000 1.059 54 V CB 0.120 31.637 31.823 -0.509 0.000 1.079 54 V HN -0.230 7.273 8.190 -1.145 0.000 0.446 55 P HA 0.109 4.442 4.420 -0.144 0.000 0.237 55 P C -0.779 176.424 177.300 -0.162 0.000 1.788 55 P CA -0.010 62.990 63.100 -0.166 0.000 1.061 55 P CB -2.082 29.561 31.700 -0.095 0.000 1.967 56 G N 1.184 109.848 108.800 -0.227 0.000 2.467 56 G HA2 -0.228 3.673 3.960 -0.099 0.000 0.226 56 G HA3 -0.228 3.689 3.960 -0.072 0.000 0.226 56 G C -2.119 172.656 174.900 -0.208 0.000 1.162 56 G CA 0.013 45.027 45.100 -0.143 0.000 0.838 56 G HN 0.069 8.104 8.290 -0.354 0.043 0.498 57 A N -0.920 121.659 122.820 -0.403 0.000 2.311 57 A HA 0.545 4.746 4.320 -0.200 0.000 0.334 57 A C -2.368 175.226 177.584 0.018 0.000 1.139 57 A CA -1.726 50.080 52.037 -0.384 0.000 0.830 57 A CB 2.775 21.115 19.000 -1.101 0.000 1.234 57 A HN -0.381 7.438 8.150 -0.552 0.000 0.483 58 L N -3.148 118.148 121.223 0.122 0.000 2.409 58 L HA 0.475 5.121 4.340 0.174 -0.202 0.262 58 L C -1.234 175.686 176.870 0.085 0.000 0.992 58 L CA -1.430 53.491 54.840 0.135 0.000 0.817 58 L CB 3.970 46.072 42.059 0.072 0.000 1.350 58 L HN -0.353 7.971 8.230 0.157 0.000 0.411 59 D N 1.573 121.971 120.400 -0.003 0.000 2.373 59 D HA 0.435 4.867 4.640 -0.346 0.000 0.227 59 D C -0.124 176.033 176.300 -0.239 0.000 1.091 59 D CA -1.263 52.617 54.000 -0.202 0.000 0.840 59 D CB 1.619 42.342 40.800 -0.129 0.000 1.060 59 D HN -0.141 8.271 8.370 0.017 -0.032 0.502 60 Y N 1.714 121.935 120.300 -0.132 0.000 2.519 60 Y HA -0.183 4.276 4.550 -0.153 0.000 0.287 60 Y C 0.610 176.487 175.900 -0.039 0.000 1.128 60 Y CA 0.493 58.426 58.100 -0.278 0.000 1.282 60 Y CB -1.102 36.714 38.460 -1.074 0.000 1.027 60 Y HN 0.013 7.581 8.280 -1.188 0.000 0.551 61 A N 1.030 123.758 122.820 -0.154 0.000 1.902 61 A HA -0.426 4.080 4.320 0.309 0.000 0.217 61 A C 1.127 178.761 177.584 0.083 0.000 1.181 61 A CA 2.822 54.910 52.037 0.085 0.000 0.623 61 A CB -0.981 17.965 19.000 -0.089 0.000 0.818 61 A HN 0.415 8.001 8.150 -0.882 0.035 0.443 62 A N -2.881 119.961 122.820 0.037 0.000 1.930 62 A HA -0.254 4.102 4.320 0.060 0.000 0.217 62 A C 1.392 179.086 177.584 0.183 0.000 1.175 62 A CA 2.555 54.638 52.037 0.076 0.000 0.627 62 A CB -0.718 18.300 19.000 0.030 0.000 0.815 62 A HN -0.237 7.887 8.150 -0.044 0.000 0.443 63 F N -1.115 118.858 119.950 0.038 0.000 2.259 63 F HA -0.225 4.331 4.527 0.049 0.000 0.298 63 F C 0.907 176.799 175.800 0.153 0.000 1.088 63 F CA -0.520 57.526 58.000 0.077 0.000 1.358 63 F CB -0.042 38.997 39.000 0.064 0.000 1.040 63 F HN -0.736 7.634 8.300 0.284 0.100 0.505 64 S N 0.277 115.948 115.700 -0.049 0.000 2.368 64 S HA -0.482 3.796 4.470 -0.320 0.000 0.225 64 S C 2.246 176.877 174.600 0.052 0.000 1.030 64 S CA 3.568 61.717 58.200 -0.084 0.000 0.999 64 S CB -0.375 62.907 63.200 0.135 0.000 0.844 64 S HN 0.276 8.580 8.310 0.137 0.087 0.459 65 S N 2.032 117.790 115.700 0.098 0.000 2.382 65 S HA -0.323 4.227 4.470 0.133 0.000 0.228 65 S C 0.904 175.573 174.600 0.115 0.000 1.027 65 S CA 2.829 61.097 58.200 0.114 0.000 0.991 65 S CB -0.026 63.228 63.200 0.091 0.000 0.823 65 S HN -0.643 7.730 8.310 0.104 0.000 0.469 66 A N -0.290 122.604 122.820 0.123 0.000 1.898 66 A HA -0.115 4.529 4.320 0.111 -0.257 0.216 66 A C 3.068 180.709 177.584 0.094 0.000 1.181 66 A CA 2.275 54.394 52.037 0.137 0.000 0.620 66 A CB -0.256 18.881 19.000 0.228 0.000 0.819 66 A HN -0.799 7.342 8.150 0.143 0.095 0.442 67 L N -2.292 118.939 121.223 0.013 0.000 2.042 67 L HA -0.354 3.966 4.340 -0.034 0.000 0.210 67 L C 1.464 178.168 176.870 -0.277 0.000 1.076 67 L CA 2.512 57.257 54.840 -0.160 0.000 0.749 67 L CB 0.358 42.170 42.059 -0.411 0.000 0.893 67 L HN -0.535 7.678 8.230 -0.027 0.000 0.432 68 Y N -4.718 115.580 120.300 -0.002 0.000 2.493 68 Y HA 0.024 4.578 4.550 0.008 0.000 0.275 68 Y C -0.698 175.213 175.900 0.018 0.000 1.183 68 Y CA -0.043 58.060 58.100 0.005 0.000 1.258 68 Y CB 0.753 39.207 38.460 -0.010 0.000 1.108 68 Y HN -0.788 7.555 8.280 0.106 0.000 0.521 69 G N -0.685 108.192 108.800 0.127 0.000 1.980 69 G HA2 0.186 4.204 3.960 0.100 0.000 0.298 69 G HA3 0.186 4.198 3.960 0.087 0.000 0.298 69 G C -2.928 172.018 174.900 0.076 0.000 1.505 69 G CA 0.770 45.928 45.100 0.097 0.000 1.158 69 G HN -0.708 7.418 8.290 0.090 0.218 0.557 70 E N 1.798 122.035 120.200 0.062 0.000 2.279 70 E HA 0.225 4.612 4.350 0.061 0.000 0.252 70 E C -0.346 176.281 176.600 0.044 0.000 0.894 70 E CA -1.458 54.976 56.400 0.057 0.000 0.785 70 E CB 0.460 30.197 29.700 0.061 0.000 1.237 70 E HN -0.039 8.355 8.360 0.057 0.000 0.418 71 S N 1.701 117.424 115.700 0.038 0.000 3.349 71 S HA -0.381 4.104 4.470 0.026 0.000 0.854 71 S C -1.265 173.352 174.600 0.029 0.000 1.140 71 S CA 0.432 58.649 58.200 0.029 0.000 1.044 71 S CB 0.607 63.823 63.200 0.026 0.000 0.716 71 S HN 0.360 8.694 8.310 0.040 0.000 0.271 72 D N 1.452 121.866 120.400 0.024 0.000 2.350 72 D HA 0.163 4.818 4.640 0.025 0.000 0.249 72 D C -0.444 175.868 176.300 0.021 0.000 1.119 72 D CA 0.379 54.392 54.000 0.022 0.000 0.886 72 D CB 0.586 41.397 40.800 0.018 0.000 1.195 72 D HN -0.120 8.263 8.370 0.021 0.000 0.437 73 L N 0.000 121.236 121.223 0.021 0.000 2.949 73 L HA 0.000 4.350 4.340 0.017 0.000 0.249 73 L CA 0.000 54.852 54.840 0.019 0.000 0.813 73 L CB 0.000 42.072 42.059 0.021 0.000 0.961 73 L HN 0.000 8.244 8.230 0.023 0.000 0.502