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 1bta_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 4.327 4.320 0.011 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 K N -1.115 119.281 120.400 -0.006 0.000 2.435 2 K HA 0.251 4.728 4.320 -0.049 -0.187 0.251 2 K C -2.426 174.140 176.600 -0.056 0.000 0.954 2 K CA -1.465 54.799 56.287 -0.039 0.000 0.820 2 K CB 3.379 35.853 32.500 -0.044 0.000 1.292 2 K HN 0.169 8.416 8.250 -0.005 0.000 0.436 3 A N 1.113 123.869 122.820 -0.106 0.000 2.469 3 A HA 0.470 4.994 4.320 -0.114 -0.272 0.299 3 A C -2.494 174.972 177.584 -0.197 0.000 1.098 3 A CA -1.868 50.078 52.037 -0.153 0.000 0.737 3 A CB 3.213 22.085 19.000 -0.213 0.000 1.312 3 A HN 0.262 8.254 8.150 -0.121 0.085 0.414 4 V N -0.447 119.337 119.914 -0.217 0.000 2.567 4 V HA 0.364 4.566 4.120 -0.223 -0.216 0.298 4 V C -0.901 175.009 176.094 -0.306 0.000 1.047 4 V CA -0.530 61.637 62.300 -0.221 0.000 0.880 4 V CB 3.067 34.809 31.823 -0.135 0.000 1.009 4 V HN 0.249 8.425 8.190 -0.205 -0.109 0.429 5 I N 7.686 127.987 120.570 -0.449 0.000 2.313 5 I HA 0.077 3.953 4.170 -0.490 0.000 0.286 5 I C -1.636 174.318 176.117 -0.272 0.000 1.091 5 I CA -1.241 59.700 61.300 -0.599 0.000 1.216 5 I CB -0.763 36.302 38.000 -1.557 0.000 1.434 5 I HN 0.277 8.231 8.210 -0.427 0.000 0.487 6 N N 8.330 126.940 118.700 -0.150 0.000 2.415 6 N HA 0.061 4.795 4.740 -0.010 0.000 0.250 6 N C 0.706 176.220 175.510 0.007 0.000 1.127 6 N CA -0.630 52.395 53.050 -0.042 0.000 0.945 6 N CB -0.501 37.963 38.487 -0.039 0.000 1.196 6 N HN -0.118 8.162 8.380 -0.167 0.000 0.499 7 G N 2.896 111.745 108.800 0.081 0.000 2.418 7 G HA2 -0.144 3.890 3.960 0.123 0.000 0.217 7 G HA3 -0.144 3.917 3.960 0.168 0.000 0.217 7 G C 0.207 175.149 174.900 0.070 0.000 1.158 7 G CA 1.393 46.564 45.100 0.118 0.000 0.771 7 G HN -0.151 8.206 8.290 0.111 0.000 0.545 8 E N -1.598 118.636 120.200 0.055 0.000 2.253 8 E HA -0.338 4.036 4.350 0.040 0.000 0.202 8 E C 0.703 177.319 176.600 0.027 0.000 1.014 8 E CA 2.164 58.587 56.400 0.038 0.000 0.823 8 E CB -0.467 29.250 29.700 0.028 0.000 0.736 8 E HN 0.143 8.539 8.360 0.060 0.000 0.478 9 Q N -4.944 114.869 119.800 0.021 0.000 2.200 9 Q HA 0.031 4.378 4.340 0.012 0.000 0.197 9 Q C 0.857 176.867 176.000 0.017 0.000 0.953 9 Q CA 0.105 55.914 55.803 0.011 0.000 0.851 9 Q CB 1.299 30.035 28.738 -0.003 0.000 0.938 9 Q HN -0.738 7.384 8.270 0.021 0.160 0.488 10 I N -0.252 120.331 120.570 0.021 0.000 2.989 10 I HA -0.307 4.026 4.170 0.014 -0.155 0.311 10 I C 0.711 176.849 176.117 0.035 0.000 1.221 10 I CA 1.476 62.792 61.300 0.028 0.000 1.449 10 I CB -0.800 37.233 38.000 0.054 0.000 1.325 10 I HN -0.515 7.650 8.210 0.019 0.056 0.557 11 R N 5.167 125.686 120.500 0.031 0.000 2.419 11 R HA 0.091 4.450 4.340 0.032 0.000 0.235 11 R C -1.150 175.171 176.300 0.035 0.000 0.899 11 R CA -0.658 55.460 56.100 0.031 0.000 1.048 11 R CB 2.151 32.466 30.300 0.025 0.000 1.182 11 R HN -0.395 8.070 8.270 0.027 -0.179 0.544 12 S N -6.324 109.399 115.700 0.038 0.000 2.656 12 S HA 0.150 4.648 4.470 0.047 0.000 0.265 12 S C -0.767 173.860 174.600 0.045 0.000 1.132 12 S CA -1.547 56.679 58.200 0.044 0.000 0.819 12 S CB 2.657 65.883 63.200 0.042 0.000 1.119 12 S HN -0.803 7.529 8.310 0.036 0.000 0.476 13 I N 2.568 123.173 120.570 0.059 0.000 2.163 13 I HA -0.397 3.768 4.170 -0.009 0.000 0.243 13 I C 1.235 177.395 176.117 0.072 0.000 1.085 13 I CA 1.924 63.255 61.300 0.052 0.000 1.347 13 I CB -0.314 37.772 38.000 0.144 0.000 1.044 13 I HN 0.591 8.840 8.210 0.065 0.000 0.408 14 S N -0.457 115.321 115.700 0.130 0.000 2.365 14 S HA -0.334 4.480 4.470 0.233 -0.205 0.225 14 S C 1.872 176.528 174.600 0.093 0.000 1.039 14 S CA 3.817 62.102 58.200 0.142 0.000 1.033 14 S CB -0.752 62.495 63.200 0.078 0.000 0.887 14 S HN 0.081 8.453 8.310 0.104 0.000 0.447 15 D N -0.081 120.347 120.400 0.047 0.000 2.123 15 D HA -0.267 4.393 4.640 0.035 0.000 0.196 15 D C 2.123 178.417 176.300 -0.009 0.000 0.992 15 D CA 3.235 57.250 54.000 0.025 0.000 0.833 15 D CB -0.274 40.537 40.800 0.018 0.000 0.954 15 D HN -0.084 8.232 8.370 0.046 0.081 0.455 16 L N 0.141 121.323 121.223 -0.068 0.000 1.970 16 L HA -0.425 3.834 4.340 -0.134 0.000 0.212 16 L C 1.299 178.080 176.870 -0.149 0.000 1.071 16 L CA 3.323 58.063 54.840 -0.166 0.000 0.751 16 L CB -0.276 41.635 42.059 -0.248 0.000 0.889 16 L HN -0.202 7.903 8.230 -0.052 0.093 0.432 17 H N -3.016 116.135 119.070 0.135 0.000 2.518 17 H HA -0.199 4.602 4.556 0.408 0.000 0.289 17 H C 3.087 178.591 175.328 0.293 0.000 1.051 17 H CA 2.456 58.672 56.048 0.280 0.000 1.280 17 H CB -0.986 28.802 29.762 0.045 0.000 1.380 17 H HN -0.054 7.989 8.280 -0.395 0.000 0.566 18 Q N 0.425 120.352 119.800 0.211 0.000 1.994 18 Q HA -0.319 4.133 4.340 0.186 0.000 0.198 18 Q C 2.069 178.115 176.000 0.077 0.000 0.976 18 Q CA 3.749 59.637 55.803 0.141 0.000 0.828 18 Q CB -0.078 28.704 28.738 0.074 0.000 0.894 18 Q HN 0.135 8.295 8.270 0.131 0.189 0.432 19 T N 2.758 117.319 114.554 0.011 0.000 2.777 19 T HA -0.289 4.040 4.350 -0.034 0.000 0.266 19 T C 1.885 176.554 174.700 -0.052 0.000 1.040 19 T CA 4.613 66.684 62.100 -0.048 0.000 1.141 19 T CB -0.283 68.515 68.868 -0.116 0.000 0.868 19 T HN -0.219 8.019 8.240 -0.003 0.000 0.444 20 L N -0.424 120.783 121.223 -0.027 0.000 2.079 20 L HA -0.419 3.889 4.340 -0.053 0.000 0.210 20 L C 1.518 178.373 176.870 -0.024 0.000 1.081 20 L CA 3.275 58.121 54.840 0.010 0.000 0.752 20 L CB -0.559 41.601 42.059 0.169 0.000 0.896 20 L HN 0.013 8.235 8.230 -0.012 0.000 0.433 21 K N -0.857 119.538 120.400 -0.008 0.000 2.057 21 K HA -0.332 3.749 4.320 -0.399 0.000 0.206 21 K C 2.406 178.970 176.600 -0.059 0.000 1.050 21 K CA 3.247 59.457 56.287 -0.129 0.000 0.935 21 K CB -0.348 32.198 32.500 0.076 0.000 0.715 21 K HN -0.179 7.928 8.250 0.118 0.214 0.439 22 K N -0.895 119.494 120.400 -0.018 0.000 1.984 22 K HA -0.289 4.027 4.320 -0.007 0.000 0.209 22 K C 2.155 178.745 176.600 -0.016 0.000 1.046 22 K CA 3.208 59.487 56.287 -0.014 0.000 0.934 22 K CB -0.027 32.465 32.500 -0.015 0.000 0.717 22 K HN -0.320 7.842 8.250 -0.002 0.087 0.438 23 E N -2.020 118.163 120.200 -0.029 0.000 2.013 23 E HA -0.294 4.040 4.350 -0.027 0.000 0.202 23 E C 2.173 178.780 176.600 0.012 0.000 1.018 23 E CA 2.388 58.773 56.400 -0.025 0.000 0.834 23 E CB -0.008 29.656 29.700 -0.060 0.000 0.770 23 E HN -0.270 8.066 8.360 -0.041 0.000 0.459 24 L N -3.011 118.230 121.223 0.030 0.000 2.450 24 L HA -0.220 4.193 4.340 0.122 0.000 0.224 24 L C -0.240 176.690 176.870 0.100 0.000 1.149 24 L CA 1.186 56.075 54.840 0.082 0.000 0.816 24 L CB 0.153 42.246 42.059 0.058 0.000 0.932 24 L HN -0.222 7.922 8.230 0.012 0.094 0.449 25 A N -4.924 117.926 122.820 0.051 0.000 2.687 25 A HA -0.373 4.049 4.320 0.044 -0.075 0.299 25 A C -0.280 177.442 177.584 0.230 0.000 1.497 25 A CA 0.177 52.272 52.037 0.096 0.000 0.751 25 A CB -2.441 16.611 19.000 0.088 0.000 1.048 25 A HN -0.379 7.585 8.150 0.009 0.193 0.464 26 L N -1.966 119.239 121.223 -0.030 0.000 2.476 26 L HA -0.021 4.049 4.340 -0.450 0.000 0.264 26 L C -1.208 175.434 176.870 -0.380 0.000 1.224 26 L CA -1.368 53.245 54.840 -0.379 0.000 0.821 26 L CB -0.824 40.739 42.059 -0.826 0.000 1.101 26 L HN -0.396 7.644 8.230 -0.137 0.108 0.488 27 P HA -0.019 4.180 4.420 -0.368 0.000 0.278 27 P C 0.314 177.231 177.300 -0.639 0.000 1.270 27 P CA -0.582 62.007 63.100 -0.852 0.000 0.800 27 P CB 0.585 31.110 31.700 -1.960 0.000 1.142 28 E N -2.360 117.538 120.200 -0.503 0.000 2.358 28 E HA -0.175 4.099 4.350 -0.128 0.000 0.195 28 E C 0.203 176.710 176.600 -0.156 0.000 1.010 28 E CA 1.727 58.009 56.400 -0.196 0.000 0.856 28 E CB -0.014 29.668 29.700 -0.031 0.000 0.795 28 E HN 0.474 8.550 8.360 -0.472 0.000 0.504 29 Y N -7.393 112.891 120.300 -0.026 0.000 2.470 29 Y HA 0.021 4.558 4.550 -0.021 0.000 0.284 29 Y C -1.178 174.717 175.900 -0.008 0.000 1.188 29 Y CA -2.617 55.465 58.100 -0.029 0.000 1.269 29 Y CB -1.625 36.805 38.460 -0.049 0.000 1.094 29 Y HN -0.619 6.827 8.280 -1.326 0.039 0.518 30 Y N 3.660 123.755 120.300 -0.342 0.000 2.831 30 Y HA -0.261 4.115 4.550 -0.291 0.000 0.378 30 Y C 1.485 177.324 175.900 -0.102 0.000 1.332 30 Y CA -0.440 57.514 58.100 -0.243 0.000 1.693 30 Y CB 0.072 38.396 38.460 -0.227 0.000 1.191 30 Y HN -0.926 7.102 8.280 -0.268 0.091 0.516 31 G N 4.880 113.606 108.800 -0.123 0.000 2.586 31 G HA2 -0.305 3.546 3.960 -0.181 0.000 0.215 31 G HA3 -0.305 3.568 3.960 -0.145 0.000 0.215 31 G C -0.612 173.907 174.900 -0.635 0.000 1.128 31 G CA 0.061 45.003 45.100 -0.264 0.000 0.774 31 G HN 0.531 8.890 8.290 0.116 0.000 0.543 32 E N -6.339 112.984 120.200 -1.462 0.000 3.449 32 E HA -0.437 2.333 4.350 -2.634 0.000 0.289 32 E C -1.792 174.032 176.600 -1.293 0.000 0.870 32 E CA 1.785 57.115 56.400 -1.785 0.000 0.946 32 E CB -2.250 26.786 29.700 -1.108 0.000 1.476 32 E HN 0.228 7.229 8.360 -2.108 0.095 0.466 33 N N -2.655 115.680 118.700 -0.610 0.000 2.366 33 N HA -0.001 4.544 4.740 -0.325 0.000 0.277 33 N C 0.811 176.269 175.510 -0.086 0.000 1.275 33 N CA -1.104 51.768 53.050 -0.296 0.000 0.964 33 N CB 1.158 39.557 38.487 -0.146 0.000 1.167 33 N HN -0.394 7.582 8.380 -0.491 0.109 0.568 34 L N -0.048 121.194 121.223 0.031 0.000 2.131 34 L HA -0.181 4.282 4.340 0.205 0.000 0.206 34 L C 1.509 178.467 176.870 0.147 0.000 1.087 34 L CA 3.536 58.455 54.840 0.133 0.000 0.767 34 L CB -0.080 42.044 42.059 0.107 0.000 0.917 34 L HN 0.333 8.569 8.230 0.010 0.000 0.441 35 D N -2.214 118.231 120.400 0.075 0.000 2.144 35 D HA -0.284 4.400 4.640 0.072 0.000 0.200 35 D C 1.525 177.916 176.300 0.152 0.000 0.978 35 D CA 3.589 57.640 54.000 0.085 0.000 0.833 35 D CB -0.473 40.341 40.800 0.023 0.000 0.961 35 D HN 0.328 8.716 8.370 0.031 0.000 0.470 36 A N -0.510 122.376 122.820 0.110 0.000 1.850 36 A HA -0.050 4.349 4.320 0.131 0.000 0.212 36 A C 1.834 179.557 177.584 0.231 0.000 1.208 36 A CA 2.133 54.255 52.037 0.142 0.000 0.609 36 A CB -0.337 18.708 19.000 0.075 0.000 0.860 36 A HN -0.496 7.670 8.150 0.051 0.014 0.448 37 L N -0.348 121.068 121.223 0.322 0.000 1.997 37 L HA -0.344 4.204 4.340 0.347 0.000 0.216 37 L C 1.230 178.160 176.870 0.099 0.000 1.074 37 L CA 3.027 58.053 54.840 0.310 0.000 0.763 37 L CB -0.520 41.744 42.059 0.341 0.000 0.890 37 L HN -0.393 7.976 8.230 0.231 0.000 0.434 38 W N -1.232 120.062 121.300 -0.010 0.000 2.332 38 W HA -0.452 4.153 4.660 -0.092 0.000 0.321 38 W C 1.219 177.730 176.519 -0.013 0.000 1.219 38 W CA 3.761 61.084 57.345 -0.038 0.000 1.277 38 W CB -0.438 29.017 29.460 -0.007 0.000 1.161 38 W HN -0.037 8.252 8.180 0.349 0.101 0.476 39 D N -2.124 118.452 120.400 0.292 0.000 2.254 39 D HA -0.338 4.452 4.640 0.250 0.000 0.201 39 D C 0.707 177.015 176.300 0.013 0.000 0.998 39 D CA 3.596 57.700 54.000 0.173 0.000 0.885 39 D CB -0.517 40.378 40.800 0.158 0.000 0.915 39 D HN -0.326 8.119 8.370 0.391 0.160 0.460 40 C N -3.784 115.484 119.300 -0.052 0.000 2.518 40 C HA -0.278 4.200 4.460 0.029 0.000 0.279 40 C C 2.229 177.155 174.990 -0.107 0.000 1.279 40 C CA 2.680 61.658 59.018 -0.067 0.000 1.703 40 C CB 0.359 27.979 27.740 -0.199 0.000 2.072 40 C HN -0.313 7.723 8.230 -0.020 0.182 0.487 41 L N -0.057 120.993 121.223 -0.287 0.000 2.012 41 L HA -0.265 3.913 4.340 -0.272 0.000 0.210 41 L C 2.370 178.972 176.870 -0.446 0.000 1.073 41 L CA 2.953 57.572 54.840 -0.369 0.000 0.748 41 L CB -0.489 41.267 42.059 -0.505 0.000 0.891 41 L HN -0.091 7.885 8.230 -0.319 0.063 0.431 42 T N -7.557 106.653 114.554 -0.573 0.000 3.160 42 T HA -0.103 4.057 4.350 -0.316 0.000 0.257 42 T C 0.779 175.388 174.700 -0.151 0.000 1.147 42 T CA 0.854 62.736 62.100 -0.362 0.000 1.064 42 T CB 0.059 68.743 68.868 -0.307 0.000 0.949 42 T HN -0.257 7.503 8.240 -0.800 0.000 0.526 43 G N 0.221 108.952 108.800 -0.115 0.000 4.494 43 G HA2 0.232 4.165 3.960 -0.045 0.000 0.238 43 G HA3 0.232 4.217 3.960 0.042 0.000 0.238 43 G C -1.982 173.005 174.900 0.145 0.000 3.102 43 G CA 0.202 45.302 45.100 -0.001 0.000 0.616 43 G HN -0.359 7.621 8.290 -0.154 0.218 0.237 44 W N 0.218 121.394 121.300 -0.208 0.000 4.947 44 W HA -0.028 4.556 4.660 -0.127 0.000 0.153 44 W C -2.052 174.327 176.519 -0.233 0.000 3.226 44 W CA 0.944 58.184 57.345 -0.174 0.000 1.619 44 W CB 0.764 30.138 29.460 -0.142 0.000 1.299 44 W HN -0.245 7.871 8.180 -0.106 0.000 0.933 45 V N 1.663 121.546 119.914 -0.051 0.000 2.901 45 V HA -0.215 3.840 4.120 -0.108 0.000 0.307 45 V C -0.851 174.953 176.094 -0.483 0.000 1.084 45 V CA 1.169 63.345 62.300 -0.208 0.000 1.184 45 V CB 0.581 32.332 31.823 -0.120 0.000 0.941 45 V HN -0.526 7.606 8.190 0.097 0.115 0.493 46 E N 5.089 125.103 120.200 -0.309 0.000 2.175 46 E HA 0.110 4.255 4.350 -0.341 0.000 0.278 46 E C -1.758 174.842 176.600 -0.001 0.000 0.969 46 E CA -0.743 55.509 56.400 -0.246 0.000 0.796 46 E CB 1.010 30.622 29.700 -0.147 0.000 1.104 46 E HN 0.074 8.334 8.360 -0.166 0.000 0.395 47 Y N 1.249 121.523 120.300 -0.043 0.000 2.602 47 Y HA 0.283 4.901 4.550 -0.016 -0.078 0.330 47 Y C -1.334 174.550 175.900 -0.026 0.000 1.114 47 Y CA -4.085 54.000 58.100 -0.025 0.000 1.182 47 Y CB -0.310 38.137 38.460 -0.021 0.000 1.305 47 Y HN 0.108 8.331 8.280 -0.095 0.000 0.502 48 P HA -0.027 4.523 4.420 0.059 -0.094 0.268 48 P C -2.114 175.224 177.300 0.063 0.000 1.204 48 P CA -0.058 63.092 63.100 0.083 0.000 0.768 48 P CB 0.477 32.183 31.700 0.011 0.000 0.842 49 L N 2.724 123.863 121.223 -0.140 0.000 2.322 49 L HA 0.370 5.017 4.340 0.065 -0.269 0.269 49 L C -1.806 174.975 176.870 -0.148 0.000 1.012 49 L CA -1.375 53.426 54.840 -0.065 0.000 0.815 49 L CB 3.962 46.011 42.059 -0.017 0.000 1.295 49 L HN 0.144 7.981 8.230 -0.478 0.105 0.438 50 V N 1.443 121.300 119.914 -0.094 0.000 2.555 50 V HA 0.263 4.425 4.120 -0.132 -0.121 0.302 50 V C -2.166 173.822 176.094 -0.176 0.000 1.038 50 V CA -1.502 60.725 62.300 -0.121 0.000 0.887 50 V CB 3.547 35.319 31.823 -0.085 0.000 0.991 50 V HN 0.146 8.219 8.190 -0.049 0.087 0.434 51 L N 8.417 129.507 121.223 -0.222 0.000 2.445 51 L HA 0.426 4.527 4.340 -0.398 0.000 0.252 51 L C -2.025 174.715 176.870 -0.218 0.000 1.105 51 L CA -1.314 53.316 54.840 -0.349 0.000 0.943 51 L CB 1.104 42.819 42.059 -0.574 0.000 1.277 51 L HN 0.603 8.727 8.230 -0.177 0.000 0.465 52 E N 6.719 126.811 120.200 -0.180 0.000 1.775 52 E HA 0.058 4.483 4.350 -0.068 -0.115 0.266 52 E C -1.232 175.312 176.600 -0.093 0.000 1.191 52 E CA -0.896 55.442 56.400 -0.104 0.000 1.048 52 E CB -0.076 29.570 29.700 -0.089 0.000 1.081 52 E HN 0.225 8.469 8.360 -0.194 0.000 0.434 53 W N 6.988 128.143 121.300 -0.242 0.000 2.485 53 W HA 0.092 4.611 4.660 -0.234 0.000 0.315 53 W C -1.718 174.707 176.519 -0.156 0.000 1.304 53 W CA -0.562 56.626 57.345 -0.262 0.000 1.345 53 W CB 0.377 29.557 29.460 -0.468 0.000 1.368 53 W HN 0.420 8.605 8.180 0.047 0.024 0.497 54 R N 5.271 125.914 120.500 0.239 0.000 2.598 54 R HA 0.226 4.667 4.340 0.168 0.000 0.279 54 R C -0.195 176.293 176.300 0.313 0.000 0.984 54 R CA -0.874 55.346 56.100 0.201 0.000 0.999 54 R CB 2.261 32.607 30.300 0.078 0.000 1.114 54 R HN 0.021 8.207 8.270 0.041 0.109 0.493 55 Q N 1.321 121.258 119.800 0.228 0.000 2.448 55 Q HA -0.372 4.066 4.340 0.163 0.000 0.356 55 Q C -0.580 175.631 176.000 0.352 0.000 1.430 55 Q CA 1.284 57.221 55.803 0.223 0.000 1.011 55 Q CB -1.322 27.520 28.738 0.172 0.000 1.203 55 Q HN 0.676 9.046 8.270 0.167 0.000 0.351 56 F N 3.405 123.378 119.950 0.039 0.000 2.037 56 F HA -0.246 4.084 4.527 -0.328 0.000 0.291 56 F C 1.644 177.367 175.800 -0.128 0.000 1.137 56 F CA 2.443 60.313 58.000 -0.217 0.000 1.178 56 F CB 0.043 38.799 39.000 -0.406 0.000 0.995 56 F HN 0.005 8.481 8.300 0.294 0.000 0.472 57 E N -1.650 118.489 120.200 -0.102 0.000 2.118 57 E HA -0.327 3.794 4.350 -0.382 0.000 0.195 57 E C 2.153 178.723 176.600 -0.049 0.000 0.992 57 E CA 3.733 60.011 56.400 -0.203 0.000 0.804 57 E CB -0.394 29.213 29.700 -0.154 0.000 0.741 57 E HN 0.070 8.420 8.360 -0.017 0.000 0.458 58 Q N -3.175 116.648 119.800 0.039 0.000 2.167 58 Q HA -0.222 4.137 4.340 0.032 0.000 0.202 58 Q C 1.747 177.808 176.000 0.102 0.000 0.970 58 Q CA 2.905 58.746 55.803 0.063 0.000 0.855 58 Q CB -0.341 28.446 28.738 0.081 0.000 0.911 58 Q HN 0.239 8.533 8.270 0.066 0.016 0.438 59 S N -3.535 112.277 115.700 0.188 0.000 2.660 59 S HA -0.025 4.553 4.470 0.180 0.000 0.227 59 S C -0.572 174.156 174.600 0.214 0.000 0.948 59 S CA 0.226 58.579 58.200 0.254 0.000 0.948 59 S CB -0.715 62.770 63.200 0.474 0.000 0.779 59 S HN -0.328 7.982 8.310 0.227 0.137 0.487 60 K N 1.507 121.954 120.400 0.078 0.000 2.367 60 K HA 0.038 4.470 4.320 0.051 -0.082 0.198 60 K C 1.485 178.080 176.600 -0.008 0.000 1.132 60 K CA 1.685 57.966 56.287 -0.010 0.000 0.941 60 K CB 0.712 33.086 32.500 -0.211 0.000 1.052 60 K HN -0.170 7.883 8.250 0.045 0.223 0.507 61 Q N -0.321 119.472 119.800 -0.011 0.000 1.969 61 Q HA -0.289 4.040 4.340 -0.018 0.000 0.198 61 Q C 2.364 178.374 176.000 0.016 0.000 0.978 61 Q CA 3.365 59.164 55.803 -0.006 0.000 0.830 61 Q CB 0.239 28.971 28.738 -0.010 0.000 0.896 61 Q HN -0.537 7.725 8.270 -0.012 0.000 0.431 62 L N -4.666 116.575 121.223 0.029 0.000 2.198 62 L HA -0.351 4.005 4.340 0.027 0.000 0.218 62 L C 0.731 177.624 176.870 0.038 0.000 1.084 62 L CA 2.925 57.786 54.840 0.035 0.000 0.779 62 L CB -0.852 41.235 42.059 0.046 0.000 0.890 62 L HN -0.532 7.717 8.230 0.031 0.000 0.439 63 T N -4.096 110.486 114.554 0.046 0.000 3.514 63 T HA -0.028 4.349 4.350 0.045 0.000 0.259 63 T C -0.953 173.775 174.700 0.046 0.000 1.466 63 T CA -2.097 60.034 62.100 0.052 0.000 1.562 63 T CB -0.235 68.674 68.868 0.069 0.000 0.924 63 T HN -0.625 7.601 8.240 0.050 0.044 0.678 64 E N 4.406 124.623 120.200 0.028 0.000 3.377 64 E HA -0.496 3.855 4.350 0.002 0.000 0.294 64 E C -0.325 176.289 176.600 0.024 0.000 0.760 64 E CA 2.083 58.492 56.400 0.015 0.000 1.073 64 E CB -0.237 29.471 29.700 0.012 0.000 0.770 64 E HN -0.208 8.166 8.360 0.024 0.000 0.523 65 N N 1.744 120.452 118.700 0.014 0.000 2.815 65 N HA -0.258 4.486 4.740 0.007 0.000 0.249 65 N C -1.179 174.375 175.510 0.074 0.000 1.114 65 N CA 0.684 53.751 53.050 0.028 0.000 0.717 65 N CB -0.611 37.894 38.487 0.031 0.000 1.074 65 N HN 0.152 8.528 8.380 -0.007 0.000 0.555 66 G N -4.342 104.509 108.800 0.084 0.000 2.557 66 G HA2 0.012 4.063 3.960 0.152 0.000 0.213 66 G HA3 0.012 4.063 3.960 0.122 -0.018 0.213 66 G C -0.323 174.706 174.900 0.215 0.000 1.221 66 G CA 0.669 45.852 45.100 0.138 0.000 0.832 66 G HN -0.592 7.716 8.290 0.056 0.016 0.556 67 A N 0.668 123.643 122.820 0.259 0.000 2.067 67 A HA -0.124 4.625 4.320 0.715 0.000 0.217 67 A C 1.404 179.176 177.584 0.314 0.000 1.156 67 A CA 2.467 54.785 52.037 0.468 0.000 0.683 67 A CB -0.765 18.597 19.000 0.604 0.000 0.808 67 A HN -0.501 7.764 8.150 0.192 0.000 0.455 68 E N -2.497 117.767 120.200 0.107 0.000 2.274 68 E HA -0.307 4.122 4.350 0.132 0.000 0.194 68 E C 1.684 178.385 176.600 0.170 0.000 0.996 68 E CA 2.459 58.891 56.400 0.053 0.000 0.840 68 E CB -0.517 29.109 29.700 -0.123 0.000 0.772 68 E HN 0.170 8.551 8.360 0.035 0.000 0.491 69 S N 0.327 116.149 115.700 0.204 0.000 2.341 69 S HA -0.150 4.423 4.470 0.172 0.000 0.216 69 S C 1.670 176.466 174.600 0.327 0.000 1.034 69 S CA 3.599 61.933 58.200 0.223 0.000 0.964 69 S CB 0.004 63.327 63.200 0.205 0.000 0.882 69 S HN -0.783 7.616 8.310 0.204 0.033 0.469 70 V N 1.863 122.046 119.914 0.449 0.000 2.324 70 V HA -0.412 4.006 4.120 0.497 0.000 0.250 70 V C 1.503 178.007 176.094 0.685 0.000 1.060 70 V CA 3.657 66.313 62.300 0.594 0.000 1.042 70 V CB -0.583 31.681 31.823 0.735 0.000 0.650 70 V HN -0.758 7.698 8.190 0.444 0.000 0.450 71 L N -0.928 120.653 121.223 0.597 0.000 2.012 71 L HA -0.423 4.302 4.340 0.642 0.000 0.210 71 L C 1.243 178.339 176.870 0.377 0.000 1.073 71 L CA 3.697 58.797 54.840 0.434 0.000 0.748 71 L CB -0.420 41.641 42.059 0.004 0.000 0.891 71 L HN -0.579 7.943 8.230 0.491 0.003 0.431 72 Q N -0.993 118.987 119.800 0.300 0.000 2.152 72 Q HA -0.374 4.089 4.340 0.205 0.000 0.206 72 Q C 2.431 178.609 176.000 0.297 0.000 0.985 72 Q CA 3.264 59.210 55.803 0.238 0.000 0.863 72 Q CB -0.302 28.539 28.738 0.172 0.000 0.904 72 Q HN -0.622 7.740 8.270 0.289 0.081 0.422 73 V N -0.241 119.883 119.914 0.350 0.000 2.591 73 V HA -0.310 4.152 4.120 0.571 0.000 0.249 73 V C 2.218 178.518 176.094 0.342 0.000 1.053 73 V CA 2.899 65.469 62.300 0.450 0.000 1.068 73 V CB -0.908 31.142 31.823 0.378 0.000 0.689 73 V HN -0.257 8.033 8.190 0.353 0.112 0.462 74 F N 0.906 121.034 119.950 0.296 0.000 2.206 74 F HA -0.227 4.377 4.527 0.127 0.000 0.298 74 F C 2.460 178.339 175.800 0.131 0.000 1.090 74 F CA 4.211 62.316 58.000 0.174 0.000 1.323 74 F CB -0.180 38.917 39.000 0.161 0.000 1.028 74 F HN -0.075 8.406 8.300 0.524 0.134 0.492 75 R N -1.474 119.231 120.500 0.343 0.000 2.100 75 R HA -0.223 4.226 4.340 0.181 0.000 0.220 75 R C 2.252 178.695 176.300 0.239 0.000 1.091 75 R CA 2.987 59.223 56.100 0.226 0.000 0.986 75 R CB -0.236 30.174 30.300 0.183 0.000 0.888 75 R HN 0.329 8.823 8.270 0.373 0.000 0.444 76 E N -0.235 120.165 120.200 0.334 0.000 2.051 76 E HA -0.241 4.275 4.350 0.276 0.000 0.192 76 E C 2.066 179.005 176.600 0.565 0.000 0.991 76 E CA 2.988 59.641 56.400 0.421 0.000 0.799 76 E CB -0.244 29.718 29.700 0.437 0.000 0.748 76 E HN -0.191 8.279 8.360 0.355 0.102 0.449 77 A N -1.041 122.044 122.820 0.442 0.000 1.933 77 A HA -0.240 3.946 4.320 -0.225 0.000 0.218 77 A C 1.771 179.390 177.584 0.058 0.000 1.175 77 A CA 3.112 55.063 52.037 -0.143 0.000 0.628 77 A CB -0.778 17.884 19.000 -0.564 0.000 0.814 77 A HN -0.096 8.250 8.150 0.506 0.108 0.444 78 K N -1.362 119.096 120.400 0.096 0.000 2.152 78 K HA -0.243 4.217 4.320 0.002 -0.138 0.206 78 K C 2.398 179.053 176.600 0.091 0.000 1.048 78 K CA 2.797 59.120 56.287 0.060 0.000 0.933 78 K CB -0.223 32.318 32.500 0.067 0.000 0.721 78 K HN -0.301 7.837 8.250 0.143 0.198 0.447 79 A N -0.935 121.972 122.820 0.144 0.000 2.016 79 A HA -0.040 4.342 4.320 0.102 0.000 0.217 79 A C 1.545 179.217 177.584 0.147 0.000 1.162 79 A CA 2.336 54.456 52.037 0.138 0.000 0.662 79 A CB -0.596 18.500 19.000 0.160 0.000 0.812 79 A HN -0.097 7.911 8.150 0.189 0.256 0.450 80 E N -3.308 117.007 120.200 0.191 0.000 2.472 80 E HA -0.194 4.271 4.350 0.191 0.000 0.200 80 E C 0.744 177.414 176.600 0.115 0.000 1.046 80 E CA 0.877 57.387 56.400 0.182 0.000 0.871 80 E CB -0.012 29.818 29.700 0.216 0.000 0.806 80 E HN -0.367 7.967 8.360 0.223 0.161 0.533 81 G N -3.168 105.689 108.800 0.095 0.000 2.231 81 G HA2 -0.361 3.637 3.960 0.063 0.000 0.206 81 G HA3 -0.361 3.642 3.960 0.071 0.000 0.206 81 G C 0.077 175.023 174.900 0.078 0.000 0.996 81 G CA -0.383 44.761 45.100 0.074 0.000 0.645 81 G HN -0.565 7.594 8.290 0.098 0.190 0.498 82 C N 0.737 120.097 119.300 0.100 0.000 2.745 82 C HA -0.111 4.487 4.460 0.230 0.000 0.387 82 C C 0.010 175.015 174.990 0.024 0.000 1.312 82 C CA 1.862 60.981 59.018 0.169 0.000 2.204 82 C CB 0.988 28.914 27.740 0.310 0.000 2.686 82 C HN -0.398 7.818 8.230 0.097 0.071 0.705 83 D N 2.102 122.478 120.400 -0.039 0.000 2.772 83 D HA 0.107 4.700 4.640 -0.079 0.000 0.273 83 D C -1.807 174.293 176.300 -0.333 0.000 1.233 83 D CA -0.794 53.132 54.000 -0.123 0.000 0.984 83 D CB -0.956 39.823 40.800 -0.034 0.000 1.000 83 D HN 0.333 8.762 8.370 0.098 0.000 0.514 84 I N 3.160 123.482 120.570 -0.412 0.000 2.241 84 I HA 0.083 4.049 4.170 -0.553 -0.128 0.294 84 I C -0.417 175.592 176.117 -0.179 0.000 1.145 84 I CA -0.636 60.408 61.300 -0.426 0.000 1.261 84 I CB -0.197 37.599 38.000 -0.340 0.000 1.475 84 I HN -0.564 7.426 8.210 -0.291 0.046 0.533 85 T N 9.670 124.134 114.554 -0.150 0.000 2.708 85 T HA -0.238 4.072 4.350 -0.067 0.000 0.257 85 T C -0.867 173.782 174.700 -0.085 0.000 1.002 85 T CA 1.245 63.291 62.100 -0.089 0.000 1.269 85 T CB -0.802 68.021 68.868 -0.076 0.000 0.966 85 T HN 0.384 8.521 8.240 -0.171 0.000 0.534 86 I N 7.567 128.103 120.570 -0.056 0.000 2.494 86 I HA -0.182 3.937 4.170 -0.086 0.000 0.289 86 I C -0.662 175.425 176.117 -0.050 0.000 1.106 86 I CA -0.755 60.514 61.300 -0.052 0.000 1.369 86 I CB -1.288 36.708 38.000 -0.007 0.000 1.410 86 I HN -0.054 8.134 8.210 -0.038 0.000 0.523 87 I N 9.633 130.166 120.570 -0.062 0.000 2.371 87 I HA 0.119 4.272 4.170 -0.030 0.000 0.282 87 I C -1.850 174.251 176.117 -0.027 0.000 1.031 87 I CA -1.037 60.240 61.300 -0.039 0.000 1.180 87 I CB 1.255 39.230 38.000 -0.042 0.000 1.336 87 I HN 0.260 8.320 8.210 -0.085 0.099 0.467 88 L N 8.640 129.845 121.223 -0.030 0.000 2.259 88 L HA 0.202 4.499 4.340 -0.071 0.000 0.288 88 L C -0.496 176.387 176.870 0.021 0.000 1.051 88 L CA -0.029 54.789 54.840 -0.037 0.000 0.824 88 L CB 0.422 42.455 42.059 -0.044 0.000 1.206 88 L HN 0.447 8.663 8.230 -0.023 0.000 0.429 89 S N 0.000 115.729 115.700 0.048 0.000 2.498 89 S HA 0.000 4.495 4.470 0.041 0.000 0.327 89 S CA 0.000 58.233 58.200 0.055 0.000 1.107 89 S CB 0.000 63.227 63.200 0.046 0.000 0.593 89 S HN 0.000 8.349 8.310 0.065 0.000 0.517