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 2kb1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 4.439 4.470 -0.052 0.000 0.327 1 S C 0.000 174.530 174.600 -0.117 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 2 A N 6.130 128.876 122.820 -0.124 0.000 6.458 2 A HA -0.228 4.016 4.320 -0.126 0.000 0.279 2 A C -1.356 176.090 177.584 -0.229 0.000 2.024 2 A CA 0.759 52.661 52.037 -0.225 0.000 0.770 2 A CB -0.046 18.657 19.000 -0.494 0.000 1.107 2 A HN 0.120 8.223 8.150 -0.077 0.000 0.396 3 D N -4.486 115.730 120.400 -0.307 0.000 2.348 3 D HA -0.018 4.551 4.640 -0.118 0.000 0.283 3 D C 0.593 176.812 176.300 -0.135 0.000 1.096 3 D CA 1.615 55.529 54.000 -0.144 0.000 0.863 3 D CB 0.758 41.546 40.800 -0.020 0.000 1.465 3 D HN 0.210 8.279 8.370 -0.501 0.000 0.515 4 H N -1.735 117.327 119.070 -0.014 0.000 2.482 4 H HA 0.198 4.747 4.556 -0.011 0.000 0.286 4 H C 1.778 177.099 175.328 -0.011 0.000 1.017 4 H CA 1.850 57.890 56.048 -0.013 0.000 1.322 4 H CB -0.065 29.688 29.762 -0.016 0.000 1.426 4 H HN -0.099 7.704 8.280 -0.795 0.000 0.546 5 E N 1.814 121.797 120.200 -0.362 0.000 2.072 5 E HA -0.399 3.945 4.350 -0.009 0.000 0.191 5 E C 1.853 178.404 176.600 -0.082 0.000 0.985 5 E CA 3.519 59.831 56.400 -0.147 0.000 0.801 5 E CB -0.656 28.920 29.700 -0.207 0.000 0.750 5 E HN 0.127 7.932 8.360 -0.883 0.025 0.452 6 R N -0.518 119.919 120.500 -0.104 0.000 2.081 6 R HA -0.331 3.977 4.340 -0.052 0.000 0.235 6 R C 1.673 177.951 176.300 -0.036 0.000 1.131 6 R CA 3.339 59.402 56.100 -0.061 0.000 0.960 6 R CB -0.176 30.087 30.300 -0.062 0.000 0.856 6 R HN 0.169 8.343 8.270 -0.161 0.000 0.436 7 E N -0.666 119.518 120.200 -0.026 0.000 2.085 7 E HA -0.316 4.026 4.350 -0.014 0.000 0.194 7 E C 1.979 178.573 176.600 -0.010 0.000 0.994 7 E CA 2.879 59.273 56.400 -0.009 0.000 0.801 7 E CB -0.209 29.499 29.700 0.012 0.000 0.743 7 E HN -0.670 7.670 8.360 -0.034 0.000 0.453 8 A N -0.987 121.833 122.820 0.000 0.000 1.902 8 A HA -0.365 3.949 4.320 -0.009 0.000 0.217 8 A C 1.745 179.313 177.584 -0.027 0.000 1.181 8 A CA 3.157 55.192 52.037 -0.003 0.000 0.623 8 A CB -0.701 18.315 19.000 0.027 0.000 0.818 8 A HN -0.488 7.578 8.150 0.009 0.088 0.443 9 Q N -1.289 118.497 119.800 -0.024 0.000 2.119 9 Q HA -0.318 4.006 4.340 -0.027 0.000 0.201 9 Q C 2.160 178.137 176.000 -0.038 0.000 0.972 9 Q CA 3.009 58.795 55.803 -0.028 0.000 0.847 9 Q CB -0.124 28.600 28.738 -0.023 0.000 0.903 9 Q HN -0.378 7.795 8.270 -0.021 0.084 0.433 10 K N -0.461 119.918 120.400 -0.035 0.000 2.097 10 K HA -0.322 3.979 4.320 -0.031 0.000 0.206 10 K C 2.133 178.702 176.600 -0.051 0.000 1.049 10 K CA 2.920 59.185 56.287 -0.036 0.000 0.933 10 K CB -0.088 32.395 32.500 -0.027 0.000 0.717 10 K HN -0.185 7.955 8.250 -0.031 0.092 0.442 11 A N -1.405 121.376 122.820 -0.064 0.000 1.933 11 A HA -0.226 4.047 4.320 -0.079 0.000 0.218 11 A C 1.937 179.436 177.584 -0.141 0.000 1.175 11 A CA 3.024 55.004 52.037 -0.095 0.000 0.628 11 A CB -0.621 18.316 19.000 -0.104 0.000 0.814 11 A HN -0.447 7.578 8.150 -0.054 0.094 0.444 12 E N -2.550 117.564 120.200 -0.143 0.000 2.110 12 E HA -0.382 3.803 4.350 -0.275 0.000 0.193 12 E C 2.321 178.857 176.600 -0.107 0.000 0.988 12 E CA 3.178 59.477 56.400 -0.167 0.000 0.804 12 E CB -0.498 29.135 29.700 -0.111 0.000 0.745 12 E HN -0.361 7.826 8.360 -0.110 0.107 0.458 13 E N -0.878 119.281 120.200 -0.068 0.000 2.150 13 E HA -0.274 4.057 4.350 -0.032 0.000 0.193 13 E C 1.891 178.466 176.600 -0.041 0.000 0.985 13 E CA 2.567 58.942 56.400 -0.041 0.000 0.814 13 E CB -0.466 29.218 29.700 -0.027 0.000 0.752 13 E HN -0.604 7.611 8.360 -0.065 0.106 0.466 14 E N -0.244 119.923 120.200 -0.055 0.000 2.110 14 E HA -0.301 4.032 4.350 -0.029 0.000 0.193 14 E C 2.176 178.745 176.600 -0.052 0.000 0.988 14 E CA 2.709 59.080 56.400 -0.047 0.000 0.804 14 E CB -0.065 29.603 29.700 -0.053 0.000 0.745 14 E HN -0.719 7.489 8.360 -0.067 0.112 0.458 15 L N -0.314 120.857 121.223 -0.087 0.000 2.046 15 L HA -0.369 3.926 4.340 -0.075 0.000 0.208 15 L C 1.773 178.618 176.870 -0.043 0.000 1.077 15 L CA 3.200 57.988 54.840 -0.088 0.000 0.747 15 L CB -0.240 41.722 42.059 -0.162 0.000 0.896 15 L HN -0.631 7.427 8.230 -0.115 0.102 0.432 16 Q N -2.082 117.698 119.800 -0.032 0.000 2.124 16 Q HA -0.438 3.904 4.340 0.004 0.000 0.202 16 Q C 2.341 178.351 176.000 0.017 0.000 0.977 16 Q CA 3.473 59.275 55.803 -0.001 0.000 0.850 16 Q CB -0.386 28.355 28.738 0.005 0.000 0.901 16 Q HN -0.537 7.705 8.270 -0.047 0.000 0.429 17 K N 0.562 120.968 120.400 0.010 0.000 2.057 17 K HA -0.283 4.058 4.320 0.035 0.000 0.207 17 K C 2.364 178.982 176.600 0.031 0.000 1.049 17 K CA 3.257 59.558 56.287 0.023 0.000 0.931 17 K CB -0.192 32.315 32.500 0.013 0.000 0.714 17 K HN -0.662 7.488 8.250 -0.005 0.097 0.440 18 V N -0.022 119.902 119.914 0.018 0.000 2.343 18 V HA -0.450 3.690 4.120 0.033 0.000 0.247 18 V C 2.262 178.380 176.094 0.040 0.000 1.051 18 V CA 4.024 66.339 62.300 0.025 0.000 1.036 18 V CB 0.025 31.853 31.823 0.008 0.000 0.654 18 V HN -0.570 7.622 8.190 0.002 0.000 0.451 19 L N -0.522 120.719 121.223 0.030 0.000 2.042 19 L HA -0.361 3.999 4.340 0.032 0.000 0.210 19 L C 2.669 179.587 176.870 0.080 0.000 1.076 19 L CA 3.150 58.015 54.840 0.041 0.000 0.749 19 L CB -0.586 41.487 42.059 0.024 0.000 0.893 19 L HN -0.378 7.862 8.230 0.016 0.000 0.432 20 E N -0.777 119.474 120.200 0.085 0.000 2.077 20 E HA -0.373 4.063 4.350 0.143 0.000 0.193 20 E C 2.880 179.548 176.600 0.115 0.000 0.989 20 E CA 3.346 59.816 56.400 0.118 0.000 0.800 20 E CB -0.245 29.524 29.700 0.115 0.000 0.746 20 E HN -0.341 7.977 8.360 0.068 0.084 0.452 21 E N -0.703 119.551 120.200 0.090 0.000 2.152 21 E HA -0.323 4.085 4.350 0.097 0.000 0.192 21 E C 2.185 178.833 176.600 0.079 0.000 0.983 21 E CA 2.666 59.116 56.400 0.084 0.000 0.818 21 E CB -0.095 29.645 29.700 0.066 0.000 0.758 21 E HN -0.333 7.999 8.360 0.077 0.074 0.467 22 A N -0.282 122.595 122.820 0.096 0.000 1.933 22 A HA -0.256 4.148 4.320 0.140 0.000 0.218 22 A C 2.232 179.898 177.584 0.137 0.000 1.175 22 A CA 3.296 55.425 52.037 0.153 0.000 0.628 22 A CB -0.830 18.294 19.000 0.208 0.000 0.814 22 A HN 0.647 8.633 8.150 0.090 0.218 0.444 23 S N -1.254 114.483 115.700 0.062 0.000 2.370 23 S HA -0.383 4.066 4.470 -0.035 0.000 0.226 23 S C 2.080 176.474 174.600 -0.344 0.000 1.033 23 S CA 3.627 61.735 58.200 -0.155 0.000 1.011 23 S CB -0.736 62.276 63.200 -0.313 0.000 0.852 23 S HN -0.079 8.277 8.310 0.077 0.000 0.457 24 K N 2.643 122.940 120.400 -0.172 0.000 1.973 24 K HA -0.322 4.008 4.320 0.015 0.000 0.212 24 K C 2.258 178.845 176.600 -0.022 0.000 1.047 24 K CA 3.288 59.570 56.287 -0.009 0.000 0.937 24 K CB -0.126 32.465 32.500 0.152 0.000 0.721 24 K HN -0.909 7.311 8.250 -0.050 0.000 0.440 25 K N -2.122 118.278 120.400 0.001 0.000 2.103 25 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 25 K C 2.506 179.070 176.600 -0.060 0.000 1.048 25 K CA 2.383 58.666 56.287 -0.007 0.000 0.930 25 K CB -0.602 31.910 32.500 0.021 0.000 0.716 25 K HN -0.612 7.654 8.250 0.026 0.000 0.444 26 A N 0.593 123.359 122.820 -0.091 0.000 1.873 26 A HA -0.355 3.822 4.320 -0.239 0.000 0.218 26 A C 1.849 179.273 177.584 -0.267 0.000 1.193 26 A CA 3.307 55.199 52.037 -0.241 0.000 0.629 26 A CB -0.789 17.988 19.000 -0.372 0.000 0.826 26 A HN 0.688 8.687 8.150 -0.041 0.126 0.447 27 V N -1.490 118.293 119.914 -0.219 0.000 2.295 27 V HA -0.517 3.477 4.120 -0.209 0.000 0.246 27 V C 1.988 178.015 176.094 -0.111 0.000 1.049 27 V CA 4.662 66.860 62.300 -0.171 0.000 1.024 27 V CB -0.781 30.971 31.823 -0.118 0.000 0.648 27 V HN -0.430 7.630 8.190 -0.217 0.000 0.447 28 E N 0.007 120.164 120.200 -0.071 0.000 2.110 28 E HA -0.384 3.945 4.350 -0.034 0.000 0.193 28 E C 1.116 177.681 176.600 -0.059 0.000 0.988 28 E CA 2.820 59.194 56.400 -0.043 0.000 0.804 28 E CB 0.073 29.764 29.700 -0.014 0.000 0.745 28 E HN -0.602 7.719 8.360 -0.065 0.000 0.458 29 A N -1.743 121.030 122.820 -0.078 0.000 1.902 29 A HA -0.253 4.036 4.320 -0.052 0.000 0.217 29 A C 2.687 180.211 177.584 -0.100 0.000 1.181 29 A CA 2.758 54.748 52.037 -0.079 0.000 0.623 29 A CB 0.015 18.964 19.000 -0.086 0.000 0.818 29 A HN 0.267 8.245 8.150 -0.087 0.120 0.443 30 E N -2.361 117.753 120.200 -0.143 0.000 2.072 30 E HA -0.230 4.028 4.350 -0.154 0.000 0.191 30 E C 1.150 177.687 176.600 -0.105 0.000 0.985 30 E CA 1.658 57.967 56.400 -0.153 0.000 0.801 30 E CB 0.150 29.725 29.700 -0.208 0.000 0.750 30 E HN -0.446 7.722 8.360 -0.166 0.092 0.452 31 R N -0.097 120.351 120.500 -0.086 0.000 2.633 31 R HA -0.360 3.944 4.340 -0.060 0.000 0.357 31 R C 0.711 176.982 176.300 -0.048 0.000 0.923 31 R CA 1.280 57.345 56.100 -0.060 0.000 1.046 31 R CB -2.025 28.249 30.300 -0.044 0.000 0.924 31 R HN -0.343 7.872 8.270 -0.092 0.000 0.413 32 G N 0.274 109.046 108.800 -0.046 0.000 2.211 32 G HA2 -0.276 3.666 3.960 -0.030 0.000 0.201 32 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.201 32 G C -1.092 173.786 174.900 -0.037 0.000 0.997 32 G CA -0.426 44.653 45.100 -0.035 0.000 0.652 32 G HN -0.340 7.920 8.290 -0.051 0.000 0.500 33 A N 2.758 125.547 122.820 -0.052 0.000 2.309 33 A HA 0.552 5.062 4.320 -0.037 -0.212 0.298 33 A C -2.442 175.111 177.584 -0.052 0.000 1.165 33 A CA -2.634 49.372 52.037 -0.052 0.000 0.821 33 A CB 0.601 19.558 19.000 -0.071 0.000 1.102 33 A HN 0.419 8.350 8.150 -0.063 0.182 0.500 34 P HA 0.020 4.422 4.420 -0.030 0.000 0.279 34 P C 0.112 177.390 177.300 -0.036 0.000 1.239 34 P CA 0.356 63.439 63.100 -0.028 0.000 0.789 34 P CB 0.496 32.190 31.700 -0.010 0.000 0.933 35 G N 1.725 110.502 108.800 -0.038 0.000 2.225 35 G HA2 -0.334 3.606 3.960 -0.034 0.000 0.267 35 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.267 35 G C -0.236 174.581 174.900 -0.140 0.000 1.024 35 G CA 0.440 45.512 45.100 -0.046 0.000 0.784 35 G HN 0.224 8.495 8.290 -0.032 0.000 0.507 36 A N -0.960 121.771 122.820 -0.147 0.000 1.869 36 A HA -0.315 3.946 4.320 -0.244 -0.087 0.218 36 A C -0.014 177.389 177.584 -0.301 0.000 1.203 36 A CA 2.164 54.069 52.037 -0.219 0.000 0.638 36 A CB 0.118 19.015 19.000 -0.171 0.000 0.831 36 A HN -0.631 7.424 8.150 -0.105 0.032 0.450 37 A N -6.288 116.407 122.820 -0.210 0.000 4.287 37 A HA -0.227 4.024 4.320 -0.115 0.000 0.258 37 A C -0.952 176.521 177.584 -0.186 0.000 0.811 37 A CA 1.187 53.112 52.037 -0.187 0.000 1.245 37 A CB -1.349 17.495 19.000 -0.259 0.000 1.055 37 A HN 0.270 8.329 8.150 -0.152 0.000 0.763 38 L N -1.246 119.824 121.223 -0.255 0.000 2.298 38 L HA 0.270 4.495 4.340 -0.192 0.000 0.284 38 L C -1.540 175.196 176.870 -0.224 0.000 1.013 38 L CA -0.513 54.166 54.840 -0.269 0.000 0.824 38 L CB 0.853 42.625 42.059 -0.478 0.000 1.221 38 L HN -0.447 7.441 8.230 -0.291 0.167 0.418 39 I N -0.036 120.442 120.570 -0.153 0.000 3.181 39 I HA 0.336 4.423 4.170 -0.138 0.000 0.311 39 I C -2.102 173.971 176.117 -0.074 0.000 1.287 39 I CA -1.097 60.134 61.300 -0.115 0.000 0.958 39 I CB 3.913 41.862 38.000 -0.085 0.000 1.294 39 I HN -0.611 7.526 8.210 -0.122 0.000 0.467 40 S N -2.099 113.576 115.700 -0.043 0.000 3.031 40 S HA -0.275 4.212 4.470 0.029 0.000 0.856 40 S C -0.710 173.903 174.600 0.023 0.000 0.982 40 S CA 0.161 58.363 58.200 0.003 0.000 1.334 40 S CB 1.056 64.252 63.200 -0.007 0.000 0.950 40 S HN -0.029 8.255 8.310 -0.043 0.000 0.240 41 Y N 5.510 125.794 120.300 -0.026 0.000 2.220 41 Y HA -0.069 4.486 4.550 0.009 0.000 0.291 41 Y C -0.347 175.549 175.900 -0.007 0.000 1.129 41 Y CA 4.136 62.232 58.100 -0.006 0.000 1.161 41 Y CB -1.147 37.309 38.460 -0.007 0.000 0.997 41 Y HN 0.302 8.701 8.280 0.198 0.000 0.522 42 P HA -0.198 4.277 4.420 0.092 0.000 0.218 42 P C 0.106 177.365 177.300 -0.069 0.000 1.148 42 P CA 2.615 65.740 63.100 0.042 0.000 0.822 42 P CB -0.846 30.829 31.700 -0.043 0.000 0.784 43 D N -5.159 115.223 120.400 -0.030 0.000 2.360 43 D HA -0.030 4.569 4.640 -0.070 0.000 0.210 43 D C 0.904 177.292 176.300 0.147 0.000 1.047 43 D CA -0.121 53.885 54.000 0.011 0.000 0.854 43 D CB -0.976 39.828 40.800 0.006 0.000 0.936 43 D HN 0.170 8.516 8.370 -0.004 0.022 0.514 44 A N 0.936 123.790 122.820 0.057 0.000 1.902 44 A HA -0.224 4.124 4.320 0.047 0.000 0.217 44 A C 1.585 179.322 177.584 0.254 0.000 1.181 44 A CA 2.932 54.994 52.037 0.043 0.000 0.623 44 A CB -0.643 18.209 19.000 -0.247 0.000 0.818 44 A HN -0.619 7.346 8.150 0.003 0.187 0.443 45 I N -2.501 118.199 120.570 0.217 0.000 2.361 45 I HA -0.424 3.893 4.170 0.244 0.000 0.251 45 I C 0.779 177.177 176.117 0.469 0.000 1.133 45 I CA 2.846 64.340 61.300 0.322 0.000 1.413 45 I CB 0.172 38.381 38.000 0.347 0.000 1.073 45 I HN -0.894 7.394 8.210 0.130 0.000 0.424 46 W N -1.728 119.642 121.300 0.117 0.000 2.355 46 W HA -0.427 4.270 4.660 0.061 0.000 0.309 46 W C 1.820 178.414 176.519 0.125 0.000 1.206 46 W CA 1.921 59.326 57.345 0.099 0.000 1.284 46 W CB 0.267 29.782 29.460 0.092 0.000 1.145 46 W HN -0.512 7.940 8.180 0.639 0.111 0.502 47 W N -1.758 119.661 121.300 0.198 0.000 2.467 47 W HA -0.396 4.314 4.660 0.083 0.000 0.275 47 W C 1.236 177.787 176.519 0.054 0.000 1.239 47 W CA 2.549 59.951 57.345 0.094 0.000 1.266 47 W CB -0.073 29.429 29.460 0.070 0.000 1.112 47 W HN -0.339 8.214 8.180 0.621 0.000 0.576 48 S N 0.196 115.888 115.700 -0.014 0.000 2.383 48 S HA -0.277 3.336 4.470 -1.429 0.000 0.227 48 S C 1.937 176.305 174.600 -0.388 0.000 1.026 48 S CA 2.982 60.903 58.200 -0.466 0.000 0.981 48 S CB -0.571 62.670 63.200 0.069 0.000 0.818 48 S HN -0.506 7.941 8.310 0.434 0.124 0.472 49 V N 0.877 120.665 119.914 -0.210 0.000 2.295 49 V HA -0.471 3.564 4.120 -0.141 0.000 0.246 49 V C 1.637 177.598 176.094 -0.221 0.000 1.049 49 V CA 4.387 66.571 62.300 -0.193 0.000 1.024 49 V CB -0.298 31.384 31.823 -0.235 0.000 0.648 49 V HN -0.246 7.882 8.190 -0.104 0.000 0.447 50 E N -2.994 117.049 120.200 -0.262 0.000 2.204 50 E HA -0.187 4.082 4.350 -0.136 0.000 0.194 50 E C 2.724 179.169 176.600 -0.258 0.000 0.989 50 E CA 2.249 58.528 56.400 -0.203 0.000 0.824 50 E CB -0.705 28.914 29.700 -0.135 0.000 0.756 50 E HN -0.640 7.554 8.360 -0.276 0.000 0.477 51 T N 3.614 117.885 114.554 -0.471 0.000 2.708 51 T HA -0.361 3.775 4.350 -0.357 0.000 0.266 51 T C 2.077 176.633 174.700 -0.240 0.000 1.037 51 T CA 4.155 65.974 62.100 -0.468 0.000 1.146 51 T CB -0.472 67.854 68.868 -0.902 0.000 0.865 51 T HN -0.594 7.150 8.240 -0.633 0.117 0.435 52 A N 0.618 123.319 122.820 -0.199 0.000 1.940 52 A HA -0.142 4.310 4.320 -0.054 -0.165 0.219 52 A C 1.429 179.018 177.584 0.007 0.000 1.176 52 A CA 2.760 54.759 52.037 -0.064 0.000 0.631 52 A CB -0.705 18.280 19.000 -0.025 0.000 0.814 52 A HN -0.424 7.569 8.150 -0.262 0.000 0.446 53 T N -6.740 107.794 114.554 -0.034 0.000 3.118 53 T HA -0.207 4.135 4.350 -0.013 0.000 0.260 53 T C 0.234 174.894 174.700 -0.067 0.000 1.139 53 T CA 1.598 63.670 62.100 -0.047 0.000 1.085 53 T CB 0.152 68.967 68.868 -0.088 0.000 0.934 53 T HN -0.522 7.568 8.240 -0.083 0.100 0.518 54 T N -4.683 109.831 114.554 -0.068 0.000 8.285 54 T HA -0.482 3.888 4.350 -0.055 -0.053 0.317 54 T C 0.207 174.868 174.700 -0.065 0.000 2.029 54 T CA 2.164 64.230 62.100 -0.057 0.000 3.092 54 T CB -1.318 67.529 68.868 -0.035 0.000 2.254 54 T HN -0.226 7.742 8.240 -0.086 0.221 1.172 55 V N 1.259 121.124 119.914 -0.082 0.000 2.307 55 V HA -0.397 3.656 4.120 -0.111 0.000 0.245 55 V C 2.136 178.196 176.094 -0.055 0.000 1.045 55 V CA 2.590 64.834 62.300 -0.094 0.000 1.024 55 V CB 0.173 31.930 31.823 -0.110 0.000 0.651 55 V HN -0.693 7.300 8.190 -0.088 0.145 0.449 56 G N -2.936 105.848 108.800 -0.027 0.000 2.530 56 G HA2 -0.493 3.460 3.960 -0.012 0.000 0.247 56 G HA3 -0.493 3.490 3.960 0.037 0.000 0.247 56 G C 0.171 175.158 174.900 0.145 0.000 1.067 56 G CA 1.615 46.732 45.100 0.029 0.000 0.650 56 G HN -0.523 7.732 8.290 -0.059 0.000 0.531 57 Y N 0.376 120.659 120.300 -0.029 0.000 2.720 57 Y HA -0.573 3.961 4.550 -0.027 0.000 0.481 57 Y C 0.090 175.993 175.900 0.005 0.000 1.080 57 Y CA 3.169 61.258 58.100 -0.019 0.000 2.975 57 Y CB -0.740 37.705 38.460 -0.026 0.000 1.020 57 Y HN 0.240 8.349 8.280 -0.008 0.166 0.585 58 G N -2.497 106.479 108.800 0.294 0.000 4.112 58 G HA2 -0.098 3.956 3.960 0.156 0.000 0.223 58 G HA3 -0.098 3.977 3.960 0.191 0.000 0.223 58 G C -0.871 174.134 174.900 0.175 0.000 0.883 58 G CA -0.513 44.705 45.100 0.196 0.000 1.195 58 G HN 0.001 8.427 8.290 0.291 0.038 0.730 59 D N 1.003 121.514 120.400 0.184 0.000 2.107 59 D HA 0.045 4.762 4.640 0.129 0.000 0.204 59 D C 0.530 176.975 176.300 0.242 0.000 0.978 59 D CA 1.651 55.756 54.000 0.174 0.000 0.852 59 D CB 0.859 41.756 40.800 0.160 0.000 1.008 59 D HN -0.241 8.248 8.370 0.197 0.000 0.458 60 R N -3.753 116.950 120.500 0.338 0.000 2.929 60 R HA 0.155 4.724 4.340 0.382 0.000 0.259 60 R C -2.294 174.343 176.300 0.562 0.000 1.141 60 R CA -0.562 55.768 56.100 0.384 0.000 0.991 60 R CB 3.635 34.082 30.300 0.245 0.000 1.287 60 R HN -0.666 7.964 8.270 0.348 -0.151 0.450 61 Y N -4.694 115.728 120.300 0.203 0.000 2.457 61 Y HA 0.396 5.184 4.550 0.397 0.000 0.322 61 Y C -3.255 172.689 175.900 0.074 0.000 1.218 61 Y CA -1.806 56.423 58.100 0.215 0.000 1.116 61 Y CB 0.246 38.794 38.460 0.147 0.000 1.335 61 Y HN 0.170 8.359 8.280 -0.151 0.000 0.452 62 P HA 0.175 4.603 4.420 -0.312 -0.195 0.288 62 P C -1.444 175.829 177.300 -0.045 0.000 1.291 62 P CA -0.544 62.477 63.100 -0.132 0.000 0.766 62 P CB 1.212 32.894 31.700 -0.029 0.000 1.242 63 V N -3.229 116.657 119.914 -0.048 0.000 6.168 63 V HA 0.118 4.288 4.120 0.082 0.000 0.275 63 V C 0.144 176.259 176.094 0.035 0.000 1.598 63 V CA -1.379 60.929 62.300 0.013 0.000 0.646 63 V CB 1.971 33.773 31.823 -0.035 0.000 1.463 63 V HN -0.171 7.968 8.190 -0.085 0.000 0.394 64 T N -1.411 113.156 114.554 0.021 0.000 3.026 64 T HA 0.075 4.445 4.350 0.033 0.000 0.245 64 T C 1.724 176.428 174.700 0.008 0.000 1.004 64 T CA 2.574 64.687 62.100 0.023 0.000 1.069 64 T CB 1.047 69.931 68.868 0.026 0.000 1.005 64 T HN 0.216 8.462 8.240 0.010 0.000 0.472 65 E N 2.933 123.130 120.200 -0.005 0.000 2.150 65 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 65 E C 0.536 177.125 176.600 -0.019 0.000 0.985 65 E CA 3.045 59.438 56.400 -0.012 0.000 0.814 65 E CB -0.210 29.479 29.700 -0.019 0.000 0.752 65 E HN 0.371 8.727 8.360 -0.008 0.000 0.466 66 E N -1.953 118.228 120.200 -0.032 0.000 2.352 66 E HA -0.164 4.268 4.350 -0.046 -0.109 0.197 66 E C -0.226 176.365 176.600 -0.015 0.000 1.224 66 E CA -1.381 54.993 56.400 -0.044 0.000 1.118 66 E CB -2.763 26.883 29.700 -0.090 0.000 1.198 66 E HN -0.085 8.237 8.360 -0.036 0.016 0.454 67 G N -0.097 108.703 108.800 -0.001 0.000 2.369 67 G HA2 -0.471 3.498 3.960 0.016 0.000 0.286 67 G HA3 -0.471 3.497 3.960 0.014 0.000 0.286 67 G C 0.304 175.223 174.900 0.031 0.000 0.938 67 G CA 0.527 45.636 45.100 0.015 0.000 1.271 67 G HN 0.271 8.370 8.290 -0.004 0.188 0.488 68 R N 0.416 120.940 120.500 0.039 0.000 2.312 68 R HA -0.584 3.960 4.340 0.077 -0.158 0.270 68 R C 1.320 177.664 176.300 0.073 0.000 1.165 68 R CA 3.372 59.510 56.100 0.064 0.000 1.006 68 R CB -0.290 30.049 30.300 0.065 0.000 0.893 68 R HN -0.417 7.957 8.270 0.031 -0.085 0.479 69 K N -2.323 118.110 120.400 0.055 0.000 2.366 69 K HA -0.328 4.024 4.320 0.054 0.000 0.202 69 K C 2.120 178.762 176.600 0.069 0.000 1.045 69 K CA 2.681 59.001 56.287 0.054 0.000 0.934 69 K CB -1.002 31.521 32.500 0.039 0.000 0.746 69 K HN -0.052 8.171 8.250 0.044 0.053 0.470 70 V N -0.065 119.896 119.914 0.079 0.000 2.295 70 V HA -0.408 3.765 4.120 0.089 0.000 0.246 70 V C 1.946 178.140 176.094 0.168 0.000 1.049 70 V CA 4.434 66.799 62.300 0.107 0.000 1.024 70 V CB -0.570 31.306 31.823 0.088 0.000 0.648 70 V HN 0.691 8.719 8.190 0.067 0.202 0.447 71 A N -0.385 122.555 122.820 0.199 0.000 1.872 71 A HA -0.353 4.130 4.320 0.272 0.000 0.214 71 A C 1.217 178.869 177.584 0.113 0.000 1.187 71 A CA 3.174 55.343 52.037 0.220 0.000 0.614 71 A CB -0.856 18.301 19.000 0.263 0.000 0.826 71 A HN 0.219 8.384 8.150 0.173 0.089 0.442 72 E N -0.635 119.620 120.200 0.093 0.000 2.086 72 E HA -0.534 3.849 4.350 0.054 0.000 0.200 72 E C 1.896 178.525 176.600 0.050 0.000 1.012 72 E CA 3.424 59.861 56.400 0.061 0.000 0.812 72 E CB -0.280 29.452 29.700 0.053 0.000 0.743 72 E HN -0.461 7.960 8.360 0.102 0.000 0.453 73 Q N -1.180 118.654 119.800 0.056 0.000 2.050 73 Q HA -0.272 4.089 4.340 0.035 0.000 0.202 73 Q C 2.602 178.624 176.000 0.037 0.000 0.980 73 Q CA 3.174 59.004 55.803 0.045 0.000 0.840 73 Q CB 0.003 28.771 28.738 0.050 0.000 0.898 73 Q HN -0.389 7.919 8.270 0.068 0.003 0.424 74 V N 0.300 120.241 119.914 0.045 0.000 2.307 74 V HA -0.535 3.592 4.120 0.012 0.000 0.245 74 V C 2.138 178.229 176.094 -0.006 0.000 1.045 74 V CA 4.054 66.362 62.300 0.013 0.000 1.024 74 V CB -0.070 31.751 31.823 -0.004 0.000 0.651 74 V HN -0.754 7.405 8.190 0.071 0.074 0.449 75 M N -0.945 118.655 119.600 -0.001 0.000 2.117 75 M HA -0.374 4.235 4.480 -0.019 -0.140 0.262 75 M C 2.376 178.686 176.300 0.018 0.000 1.065 75 M CA 4.150 59.449 55.300 -0.002 0.000 1.114 75 M CB -0.006 32.598 32.600 0.006 0.000 1.361 75 M HN 0.608 8.790 8.290 0.016 0.117 0.408 76 K N -0.879 119.534 120.400 0.022 0.000 2.097 76 K HA -0.369 3.967 4.320 0.026 0.000 0.205 76 K C 1.719 178.332 176.600 0.020 0.000 1.050 76 K CA 3.180 59.481 56.287 0.023 0.000 0.938 76 K CB 0.048 32.562 32.500 0.022 0.000 0.718 76 K HN 0.154 8.310 8.250 0.024 0.108 0.442 77 A N -1.967 120.861 122.820 0.012 0.000 1.902 77 A HA -0.197 4.119 4.320 -0.005 0.000 0.217 77 A C 2.233 179.810 177.584 -0.011 0.000 1.181 77 A CA 3.001 55.036 52.037 -0.003 0.000 0.623 77 A CB -0.903 18.093 19.000 -0.007 0.000 0.818 77 A HN -0.061 8.018 8.150 0.014 0.079 0.443 78 G N -1.792 107.018 108.800 0.016 0.000 2.402 78 G HA2 -0.304 3.639 3.960 -0.027 0.000 0.216 78 G HA3 -0.304 3.939 3.960 0.126 -0.207 0.216 78 G C 1.162 176.158 174.900 0.161 0.000 1.162 78 G CA 1.768 46.908 45.100 0.068 0.000 0.777 78 G HN -0.308 7.993 8.290 0.018 0.000 0.539 79 I N 1.231 121.876 120.570 0.126 0.000 2.226 79 I HA -0.510 3.782 4.170 0.203 0.000 0.245 79 I C 1.137 177.312 176.117 0.097 0.000 1.100 79 I CA 3.597 64.977 61.300 0.133 0.000 1.374 79 I CB -0.095 37.947 38.000 0.070 0.000 1.057 79 I HN -0.550 7.709 8.210 0.081 0.000 0.413 80 E N -2.105 118.119 120.200 0.041 0.000 2.077 80 E HA -0.268 4.097 4.350 0.026 0.000 0.193 80 E C 2.730 179.320 176.600 -0.017 0.000 0.989 80 E CA 2.694 59.103 56.400 0.014 0.000 0.800 80 E CB -0.184 29.515 29.700 -0.001 0.000 0.746 80 E HN -0.529 7.851 8.360 0.033 0.000 0.452 81 V N -0.247 119.618 119.914 -0.081 0.000 2.295 81 V HA -0.399 3.629 4.120 -0.154 0.000 0.246 81 V C 1.953 177.907 176.094 -0.233 0.000 1.049 81 V CA 4.150 66.324 62.300 -0.211 0.000 1.024 81 V CB -0.349 31.246 31.823 -0.380 0.000 0.648 81 V HN -0.373 7.776 8.190 -0.068 0.000 0.447 82 F N -4.027 115.918 119.950 -0.008 0.000 2.771 82 F HA -0.187 4.337 4.527 -0.005 0.000 0.299 82 F C -0.034 175.765 175.800 -0.003 0.000 1.177 82 F CA 1.654 59.650 58.000 -0.008 0.000 1.450 82 F CB -1.167 37.824 39.000 -0.015 0.000 1.114 82 F HN -0.154 8.130 8.300 -0.025 0.000 0.587 83 A N -0.829 122.064 122.820 0.122 0.000 2.013 83 A HA 0.107 4.483 4.320 0.094 0.000 0.204 83 A C 1.510 179.123 177.584 0.048 0.000 1.262 83 A CA 0.831 52.917 52.037 0.081 0.000 0.800 83 A CB 0.855 19.892 19.000 0.060 0.000 0.909 83 A HN -0.548 7.418 8.150 0.070 0.226 0.472 84 L N 0.697 121.933 121.223 0.022 0.000 2.083 84 L HA -0.227 4.123 4.340 0.017 0.000 0.209 84 L C 1.437 178.319 176.870 0.021 0.000 1.083 84 L CA 3.139 57.986 54.840 0.011 0.000 0.752 84 L CB 0.441 42.493 42.059 -0.011 0.000 0.899 84 L HN 0.076 8.310 8.230 0.008 0.000 0.433 85 V N -5.291 114.636 119.914 0.022 0.000 3.099 85 V HA -0.383 3.756 4.120 0.033 0.000 0.269 85 V C 1.511 177.639 176.094 0.057 0.000 1.150 85 V CA 2.510 64.835 62.300 0.040 0.000 1.165 85 V CB -2.133 29.722 31.823 0.054 0.000 0.756 85 V HN -0.449 7.738 8.190 0.008 0.007 0.527 86 T N 3.943 118.529 114.554 0.053 0.000 2.929 86 T HA -0.365 4.019 4.350 0.057 0.000 0.271 86 T C 0.571 175.293 174.700 0.037 0.000 1.085 86 T CA 4.289 66.419 62.100 0.051 0.000 1.125 86 T CB -0.558 68.339 68.868 0.047 0.000 0.874 86 T HN -0.208 7.827 8.240 0.050 0.234 0.494 87 A N 0.849 123.691 122.820 0.036 0.000 2.076 87 A HA -0.168 4.157 4.320 0.007 0.000 0.220 87 A C 0.680 178.262 177.584 -0.004 0.000 1.160 87 A CA 2.632 54.682 52.037 0.023 0.000 0.653 87 A CB -0.832 18.195 19.000 0.045 0.000 0.801 87 A HN 0.390 8.401 8.150 0.039 0.162 0.455 88 A N -5.945 116.902 122.820 0.046 0.000 2.252 88 A HA 0.107 4.403 4.320 -0.040 0.000 0.213 88 A C -0.175 177.415 177.584 0.011 0.000 1.188 88 A CA 0.614 52.696 52.037 0.075 0.000 0.863 88 A CB 1.150 20.284 19.000 0.224 0.000 0.893 88 A HN -0.227 7.794 8.150 0.061 0.166 0.495 89 L N -3.796 117.440 121.223 0.021 0.000 2.408 89 L HA 0.123 4.855 4.340 0.031 -0.373 0.215 89 L C 2.349 179.247 176.870 0.046 0.000 1.081 89 L CA 0.907 55.767 54.840 0.034 0.000 0.840 89 L CB 0.513 42.604 42.059 0.054 0.000 1.002 89 L HN -0.551 7.497 8.230 0.030 0.200 0.468 90 A N -0.166 122.676 122.820 0.037 0.000 2.168 90 A HA -0.126 4.318 4.320 0.206 0.000 0.215 90 A C 0.491 178.082 177.584 0.012 0.000 1.152 90 A CA 2.638 54.741 52.037 0.110 0.000 0.716 90 A CB -0.647 18.405 19.000 0.086 0.000 0.794 90 A HN 0.545 8.599 8.150 0.014 0.104 0.465 91 T N -5.433 109.014 114.554 -0.179 0.000 3.069 91 T HA 0.074 4.084 4.350 -0.566 0.000 0.252 91 T C 0.780 175.255 174.700 -0.375 0.000 1.053 91 T CA -0.803 61.055 62.100 -0.402 0.000 0.964 91 T CB 0.041 68.621 68.868 -0.479 0.000 1.005 91 T HN -0.160 7.936 8.240 -0.141 0.060 0.532 92 D N 2.271 122.568 120.400 -0.172 0.000 2.117 92 D HA -0.224 4.366 4.640 -0.082 0.000 0.197 92 D C 1.986 178.240 176.300 -0.076 0.000 0.987 92 D CA 3.166 57.120 54.000 -0.077 0.000 0.829 92 D CB -0.331 40.483 40.800 0.023 0.000 0.961 92 D HN -0.498 7.630 8.370 -0.086 0.191 0.460 93 F N -2.172 117.763 119.950 -0.026 0.000 2.259 93 F HA -0.083 4.434 4.527 -0.015 0.000 0.298 93 F C 1.402 177.189 175.800 -0.021 0.000 1.088 93 F CA 2.243 60.231 58.000 -0.020 0.000 1.358 93 F CB -0.373 38.615 39.000 -0.019 0.000 1.040 93 F HN -0.494 7.882 8.300 0.126 0.000 0.505 94 V N 0.124 119.277 119.914 -1.269 0.000 2.594 94 V HA -0.408 3.314 4.120 -0.664 0.000 0.253 94 V C 2.050 177.957 176.094 -0.310 0.000 1.069 94 V CA 3.630 65.426 62.300 -0.841 0.000 1.082 94 V CB -0.976 30.329 31.823 -0.864 0.000 0.680 94 V HN 0.021 7.104 8.190 -1.667 0.107 0.469 95 R N -1.964 118.394 120.500 -0.237 0.000 2.193 95 R HA -0.364 3.912 4.340 -0.107 0.000 0.229 95 R C 1.611 177.877 176.300 -0.056 0.000 1.110 95 R CA 2.920 58.953 56.100 -0.113 0.000 0.988 95 R CB -0.518 29.735 30.300 -0.078 0.000 0.871 95 R HN -0.702 7.366 8.270 -0.288 0.030 0.458 96 R N -1.511 118.972 120.500 -0.029 0.000 2.105 96 R HA -0.331 4.012 4.340 0.006 0.000 0.239 96 R C 1.958 178.262 176.300 0.007 0.000 1.135 96 R CA 3.049 59.156 56.100 0.011 0.000 0.967 96 R CB -0.759 29.578 30.300 0.061 0.000 0.861 96 R HN -0.259 7.833 8.270 -0.040 0.154 0.442 97 E N -0.371 119.830 120.200 0.001 0.000 2.072 97 E HA -0.250 4.111 4.350 0.019 0.000 0.191 97 E C 2.275 178.872 176.600 -0.005 0.000 0.985 97 E CA 2.718 59.121 56.400 0.006 0.000 0.801 97 E CB -0.591 29.112 29.700 0.004 0.000 0.750 97 E HN -0.420 7.820 8.360 -0.014 0.111 0.452 98 E N -2.046 118.142 120.200 -0.020 0.000 2.106 98 E HA -0.295 4.054 4.350 -0.001 0.000 0.192 98 E C 2.454 179.041 176.600 -0.021 0.000 0.984 98 E CA 2.626 59.017 56.400 -0.015 0.000 0.806 98 E CB -0.553 29.134 29.700 -0.022 0.000 0.750 98 E HN -0.651 7.601 8.360 -0.036 0.086 0.458 99 E N -1.328 118.857 120.200 -0.025 0.000 2.150 99 E HA -0.256 4.063 4.350 -0.051 0.000 0.193 99 E C 2.420 178.999 176.600 -0.035 0.000 0.985 99 E CA 2.122 58.501 56.400 -0.035 0.000 0.814 99 E CB -0.383 29.303 29.700 -0.024 0.000 0.752 99 E HN -0.389 7.862 8.360 -0.022 0.096 0.466 100 R N -0.837 119.654 120.500 -0.015 0.000 2.073 100 R HA -0.275 4.059 4.340 -0.009 0.000 0.234 100 R C 2.603 178.899 176.300 -0.007 0.000 1.134 100 R CA 2.472 58.568 56.100 -0.007 0.000 0.952 100 R CB -0.003 30.301 30.300 0.007 0.000 0.850 100 R HN -0.650 7.507 8.270 -0.008 0.108 0.433 101 R N -4.293 116.209 120.500 0.003 0.000 2.092 101 R HA -0.156 4.216 4.340 0.053 0.000 0.231 101 R C 0.847 177.139 176.300 -0.014 0.000 1.119 101 R CA 0.710 56.832 56.100 0.037 0.000 0.970 101 R CB 0.276 30.619 30.300 0.071 0.000 0.864 101 R HN -0.722 7.550 8.270 0.003 0.000 0.440 102 G N -2.789 105.932 108.800 -0.132 0.000 2.137 102 G HA2 -0.317 3.486 3.960 -0.262 0.000 0.237 102 G HA3 -0.317 3.384 3.960 -0.431 0.000 0.237 102 G C -0.790 173.618 174.900 -0.821 0.000 1.002 102 G CA 0.371 45.241 45.100 -0.383 0.000 0.702 102 G HN -0.252 7.909 8.290 -0.079 0.082 0.515 103 H N 0.000 119.069 119.070 -0.002 0.000 2.539 103 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 103 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 103 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 103 H HN 0.000 8.222 8.280 -0.046 0.030 0.496