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 2cjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLVRP DGSETTIDVP EDEYILDVAE EQGLDLPFSC RAGACSTCAG DATA SEQUENCE KLLEGEVDQS DQSFLDDDQI EKGFVLTCVA YPRSDCKILT NQEEELY 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 A HA 0.000 4.260 4.320 -0.099 0.000 0.244 1 A C 0.000 177.257 177.584 -0.545 0.000 1.274 1 A CA 0.000 51.857 52.037 -0.299 0.000 0.836 1 A CB 0.000 18.748 19.000 -0.419 0.000 0.831 2 T N 0.647 115.033 114.554 -0.281 0.000 2.576 2 T HA -0.280 4.038 4.350 -0.266 -0.128 0.251 2 T C -0.384 174.265 174.700 -0.084 0.000 1.050 2 T CA 0.575 62.550 62.100 -0.207 0.000 1.286 2 T CB -1.459 67.361 68.868 -0.080 0.000 1.028 2 T HN -0.352 7.779 8.240 -0.181 0.000 0.509 3 Y N 6.186 126.498 120.300 0.019 0.000 2.402 3 Y HA -0.210 4.350 4.550 0.017 0.000 0.333 3 Y C 0.076 175.989 175.900 0.022 0.000 1.076 3 Y CA -1.118 56.995 58.100 0.021 0.000 1.299 3 Y CB 0.354 38.831 38.460 0.029 0.000 1.197 3 Y HN -0.044 7.999 8.280 -0.395 0.000 0.517 4 K N 3.846 124.363 120.400 0.194 0.000 2.237 4 K HA -0.111 4.263 4.320 0.091 0.000 0.283 4 K C -0.769 175.890 176.600 0.099 0.000 1.080 4 K CA 0.703 57.056 56.287 0.109 0.000 0.965 4 K CB -0.634 31.911 32.500 0.076 0.000 1.098 4 K HN 0.382 8.755 8.250 0.206 0.000 0.434 5 V N 8.186 128.160 119.914 0.099 0.000 2.364 5 V HA 0.253 4.603 4.120 0.078 -0.183 0.272 5 V C -0.054 176.075 176.094 0.058 0.000 1.036 5 V CA -1.486 60.864 62.300 0.083 0.000 0.880 5 V CB -0.217 31.665 31.823 0.098 0.000 0.991 5 V HN -0.233 8.016 8.190 0.098 0.000 0.460 6 T N 9.272 123.854 114.554 0.046 0.000 2.902 6 T HA 0.374 4.909 4.350 0.037 -0.163 0.280 6 T C -1.358 173.364 174.700 0.037 0.000 0.992 6 T CA 0.353 62.475 62.100 0.037 0.000 1.015 6 T CB 1.794 70.679 68.868 0.029 0.000 1.044 6 T HN 0.440 8.707 8.240 0.044 0.000 0.520 7 L N 3.076 124.319 121.223 0.034 0.000 2.454 7 L HA 0.360 4.937 4.340 0.038 -0.214 0.258 7 L C -0.924 175.964 176.870 0.030 0.000 1.025 7 L CA -0.989 53.872 54.840 0.035 0.000 0.901 7 L CB 1.557 43.638 42.059 0.037 0.000 1.210 7 L HN 0.096 8.246 8.230 0.031 0.099 0.457 8 V N 6.351 126.283 119.914 0.029 0.000 2.421 8 V HA -0.188 3.945 4.120 0.022 0.000 0.271 8 V C -0.873 175.238 176.094 0.028 0.000 1.031 8 V CA 0.763 63.078 62.300 0.025 0.000 1.032 8 V CB -0.353 31.483 31.823 0.022 0.000 1.009 8 V HN 0.064 8.272 8.190 0.030 0.000 0.477 9 R N 7.542 128.057 120.500 0.024 0.000 2.265 9 R HA 0.554 4.911 4.340 0.028 0.000 0.319 9 R C -1.413 174.899 176.300 0.020 0.000 1.006 9 R CA -4.391 51.724 56.100 0.024 0.000 0.880 9 R CB -0.104 30.209 30.300 0.021 0.000 1.077 9 R HN -0.436 7.729 8.270 0.022 0.118 0.454 10 P HA 0.074 4.503 4.420 0.016 0.000 0.249 10 P C -1.199 176.107 177.300 0.011 0.000 1.241 10 P CA 1.033 64.143 63.100 0.017 0.000 0.781 10 P CB -0.158 31.554 31.700 0.020 0.000 1.088 11 D N -2.018 118.388 120.400 0.010 0.000 2.514 11 D HA 0.005 4.647 4.640 0.004 0.000 0.249 11 D C 0.763 177.067 176.300 0.007 0.000 1.036 11 D CA 1.354 55.358 54.000 0.006 0.000 0.911 11 D CB 0.785 41.588 40.800 0.004 0.000 1.145 11 D HN -0.215 8.059 8.370 0.013 0.104 0.495 12 G N -0.854 107.952 108.800 0.009 0.000 2.732 12 G HA2 0.013 3.978 3.960 0.007 0.000 0.206 12 G HA3 0.013 3.979 3.960 0.010 0.000 0.206 12 G C -1.146 173.760 174.900 0.010 0.000 1.253 12 G CA -0.073 45.033 45.100 0.009 0.000 0.796 12 G HN -0.123 8.173 8.290 0.011 0.000 0.616 13 S N -2.758 112.949 115.700 0.013 0.000 2.636 13 S HA 0.069 4.546 4.470 0.012 0.000 0.266 13 S C -1.723 172.887 174.600 0.016 0.000 1.116 13 S CA -1.192 57.016 58.200 0.013 0.000 0.893 13 S CB 0.626 63.833 63.200 0.011 0.000 1.171 13 S HN -0.496 7.822 8.310 0.014 0.000 0.482 14 E N -0.779 119.430 120.200 0.016 0.000 2.351 14 E HA 0.250 4.809 4.350 0.020 -0.197 0.255 14 E C -1.070 175.541 176.600 0.019 0.000 1.188 14 E CA -0.503 55.908 56.400 0.018 0.000 0.940 14 E CB 0.981 30.691 29.700 0.017 0.000 1.094 14 E HN 0.011 8.379 8.360 0.014 0.000 0.474 15 T N -0.052 114.514 114.554 0.021 0.000 3.767 15 T HA 0.095 4.457 4.350 0.020 0.000 0.360 15 T C -2.108 172.607 174.700 0.026 0.000 1.181 15 T CA -0.266 61.847 62.100 0.022 0.000 1.110 15 T CB 1.259 70.140 68.868 0.022 0.000 1.201 15 T HN -0.079 8.174 8.240 0.023 0.000 0.474 16 T N 7.986 122.555 114.554 0.025 0.000 2.806 16 T HA 0.308 4.814 4.350 0.034 -0.136 0.290 16 T C -0.274 174.445 174.700 0.031 0.000 0.966 16 T CA -0.380 61.738 62.100 0.030 0.000 1.060 16 T CB 0.431 69.317 68.868 0.029 0.000 0.927 16 T HN 0.180 8.433 8.240 0.022 0.000 0.485 17 I N 1.303 121.894 120.570 0.036 0.000 2.730 17 I HA 0.374 4.560 4.170 0.027 0.000 0.298 17 I C -1.834 174.305 176.117 0.038 0.000 1.089 17 I CA -1.947 59.372 61.300 0.033 0.000 1.041 17 I CB 3.967 41.986 38.000 0.032 0.000 1.235 17 I HN 0.437 8.672 8.210 0.042 0.000 0.423 18 D N 4.427 124.844 120.400 0.028 0.000 2.389 18 D HA -0.037 4.624 4.640 0.035 0.000 0.247 18 D C -1.048 175.265 176.300 0.022 0.000 1.128 18 D CA 1.556 55.571 54.000 0.024 0.000 0.884 18 D CB 0.836 41.641 40.800 0.009 0.000 1.194 18 D HN 0.142 8.525 8.370 0.022 0.000 0.441 19 V N 3.032 122.959 119.914 0.022 0.000 2.852 19 V HA 0.416 4.541 4.120 0.008 0.000 0.300 19 V C -2.749 173.325 176.094 -0.032 0.000 1.205 19 V CA -3.273 59.038 62.300 0.019 0.000 0.940 19 V CB 3.841 35.703 31.823 0.064 0.000 1.047 19 V HN -0.373 7.833 8.190 0.027 0.000 0.429 20 P HA 0.295 4.530 4.420 -0.307 0.000 0.277 20 P C -0.282 176.944 177.300 -0.123 0.000 1.271 20 P CA -1.370 61.625 63.100 -0.174 0.000 0.795 20 P CB 0.939 32.563 31.700 -0.126 0.000 1.101 21 E N -4.900 115.164 120.200 -0.226 0.000 2.511 21 E HA -0.163 4.481 4.350 0.155 -0.201 0.196 21 E C -0.476 176.055 176.600 -0.114 0.000 1.066 21 E CA 1.168 57.546 56.400 -0.035 0.000 0.871 21 E CB -0.255 29.440 29.700 -0.009 0.000 0.863 21 E HN 0.249 8.396 8.360 -0.354 0.000 0.520 22 D N -2.160 118.147 120.400 -0.155 0.000 2.538 22 D HA 0.159 4.301 4.640 -0.829 0.000 0.231 22 D C -1.405 174.866 176.300 -0.048 0.000 1.229 22 D CA -0.284 53.500 54.000 -0.359 0.000 0.828 22 D CB 0.147 40.791 40.800 -0.261 0.000 1.035 22 D HN -0.236 7.983 8.370 -0.114 0.082 0.495 23 E N -2.140 118.217 120.200 0.262 0.000 2.278 23 E HA 0.289 4.665 4.350 0.043 0.000 0.272 23 E C -1.238 175.335 176.600 -0.045 0.000 0.890 23 E CA -1.481 54.990 56.400 0.119 0.000 0.770 23 E CB 3.439 33.151 29.700 0.019 0.000 1.212 23 E HN -0.879 7.598 8.360 0.304 0.065 0.415 24 Y N 2.081 122.264 120.300 -0.195 0.000 2.805 24 Y HA -0.108 4.240 4.550 -0.608 -0.163 0.337 24 Y C 2.275 178.102 175.900 -0.122 0.000 1.252 24 Y CA 1.488 59.363 58.100 -0.375 0.000 1.515 24 Y CB -0.199 38.050 38.460 -0.352 0.000 1.305 24 Y HN 0.546 8.296 8.280 -0.884 0.000 0.600 25 I N 4.010 124.629 120.570 0.081 0.000 2.315 25 I HA -0.397 3.815 4.170 0.070 0.000 0.248 25 I C 1.415 177.566 176.117 0.057 0.000 1.117 25 I CA 3.746 65.088 61.300 0.070 0.000 1.404 25 I CB -0.058 37.984 38.000 0.070 0.000 1.071 25 I HN 0.473 8.726 8.210 0.072 0.000 0.419 26 L N -2.021 119.232 121.223 0.049 0.000 2.549 26 L HA -0.321 4.039 4.340 0.033 0.000 0.229 26 L C 1.237 178.120 176.870 0.021 0.000 1.158 26 L CA 2.268 57.124 54.840 0.027 0.000 0.842 26 L CB -0.431 41.626 42.059 -0.003 0.000 0.952 26 L HN -0.679 7.570 8.230 0.049 0.010 0.452 27 D N -0.592 119.839 120.400 0.050 0.000 2.162 27 D HA -0.086 4.558 4.640 0.008 0.000 0.205 27 D C 1.099 177.411 176.300 0.020 0.000 0.964 27 D CA 2.893 56.915 54.000 0.037 0.000 0.847 27 D CB 0.295 41.140 40.800 0.074 0.000 0.988 27 D HN -0.326 7.880 8.370 0.081 0.212 0.480 28 V N -0.778 119.152 119.914 0.028 0.000 2.878 28 V HA -0.149 3.979 4.120 0.014 0.000 0.250 28 V C 1.175 177.282 176.094 0.022 0.000 1.075 28 V CA 1.307 63.620 62.300 0.021 0.000 1.096 28 V CB 0.287 32.124 31.823 0.024 0.000 0.724 28 V HN -0.676 7.537 8.190 0.038 0.000 0.467 29 A N -0.689 122.147 122.820 0.028 0.000 1.930 29 A HA -0.183 4.154 4.320 0.028 0.000 0.215 29 A C 1.023 178.623 177.584 0.027 0.000 1.176 29 A CA 3.211 55.265 52.037 0.030 0.000 0.632 29 A CB -0.402 18.619 19.000 0.036 0.000 0.819 29 A HN 0.034 8.204 8.150 0.032 0.000 0.445 30 E N -4.141 116.072 120.200 0.022 0.000 2.516 30 E HA -0.191 4.181 4.350 0.037 0.000 0.199 30 E C 0.695 177.301 176.600 0.010 0.000 1.069 30 E CA 1.679 58.090 56.400 0.018 0.000 0.876 30 E CB -0.167 29.526 29.700 -0.012 0.000 0.843 30 E HN -0.484 7.789 8.360 0.018 0.098 0.530 31 E N -2.221 117.985 120.200 0.010 0.000 2.399 31 E HA -0.002 4.351 4.350 0.004 0.000 0.205 31 E C 0.971 177.578 176.600 0.012 0.000 0.906 31 E CA 0.778 57.182 56.400 0.007 0.000 0.998 31 E CB 0.861 30.564 29.700 0.004 0.000 1.002 31 E HN -0.709 7.437 8.360 0.014 0.223 0.501 32 Q N -2.342 117.467 119.800 0.015 0.000 2.403 32 Q HA 0.000 4.348 4.340 0.013 0.000 0.203 32 Q C 0.524 176.535 176.000 0.018 0.000 0.932 32 Q CA -0.258 55.554 55.803 0.016 0.000 0.945 32 Q CB 0.106 28.854 28.738 0.017 0.000 1.045 32 Q HN -0.633 7.548 8.270 0.017 0.100 0.511 33 G N -1.116 107.697 108.800 0.021 0.000 2.203 33 G HA2 -0.360 3.616 3.960 0.027 0.000 0.231 33 G HA3 -0.360 3.612 3.960 0.020 0.000 0.231 33 G C -0.233 174.683 174.900 0.027 0.000 1.058 33 G CA 0.041 45.155 45.100 0.024 0.000 0.781 33 G HN -0.356 7.869 8.290 0.021 0.077 0.496 34 L N -2.484 118.758 121.223 0.031 0.000 2.688 34 L HA 0.077 4.433 4.340 0.028 0.000 0.234 34 L C -0.874 176.019 176.870 0.039 0.000 1.192 34 L CA -0.578 54.282 54.840 0.033 0.000 0.984 34 L CB -0.446 41.633 42.059 0.034 0.000 1.232 34 L HN -0.387 7.862 8.230 0.031 0.000 0.465 35 D N -2.365 118.060 120.400 0.043 0.000 2.982 35 D HA -0.376 4.302 4.640 0.063 0.000 0.207 35 D C -1.361 174.974 176.300 0.059 0.000 1.258 35 D CA 1.043 55.073 54.000 0.050 0.000 0.758 35 D CB -0.786 40.032 40.800 0.031 0.000 0.886 35 D HN -0.129 8.140 8.370 0.040 0.125 0.389 36 L N 1.161 122.438 121.223 0.090 0.000 2.343 36 L HA 0.358 4.738 4.340 0.067 0.000 0.275 36 L C -1.521 175.439 176.870 0.150 0.000 1.056 36 L CA -2.011 52.889 54.840 0.100 0.000 0.804 36 L CB 1.327 43.444 42.059 0.097 0.000 1.203 36 L HN -0.131 8.160 8.230 0.102 0.000 0.440 37 P HA 0.150 4.512 4.420 -0.095 0.000 0.276 37 P C -2.152 175.228 177.300 0.134 0.000 1.252 37 P CA -0.475 62.629 63.100 0.007 0.000 0.802 37 P CB 1.066 32.742 31.700 -0.041 0.000 1.035 38 F N -6.111 113.799 119.950 -0.067 0.000 2.866 38 F HA 0.170 4.634 4.527 -0.105 0.000 0.327 38 F C -2.301 173.452 175.800 -0.079 0.000 1.139 38 F CA -0.350 57.600 58.000 -0.083 0.000 0.920 38 F CB 1.032 39.988 39.000 -0.073 0.000 1.288 38 F HN -0.275 7.782 8.300 -0.405 0.000 0.449 39 S N 0.905 116.672 115.700 0.112 0.000 4.074 39 S HA 0.206 4.618 4.470 -0.098 0.000 0.220 39 S C 0.586 175.254 174.600 0.114 0.000 1.164 39 S CA 1.186 59.388 58.200 0.003 0.000 1.020 39 S CB 1.458 64.592 63.200 -0.109 0.000 1.299 39 S HN 0.726 9.149 8.310 0.188 0.000 0.509 40 C N 0.459 119.790 119.300 0.052 0.000 2.485 40 C HA 0.128 4.612 4.460 0.040 0.000 0.277 40 C C 0.288 175.302 174.990 0.040 0.000 1.376 40 C CA -0.394 58.645 59.018 0.036 0.000 1.759 40 C CB 0.378 28.119 27.740 0.002 0.000 1.970 40 C HN 0.039 8.272 8.230 0.004 0.000 0.509 41 R N -1.562 118.964 120.500 0.044 0.000 3.847 41 R HA -0.378 3.915 4.340 -0.078 0.000 0.304 41 R C -1.301 174.957 176.300 -0.070 0.000 1.203 41 R CA 1.122 57.199 56.100 -0.039 0.000 0.835 41 R CB -2.639 27.627 30.300 -0.056 0.000 1.253 41 R HN 0.318 8.632 8.270 0.074 0.000 0.516 42 A N -3.495 119.298 122.820 -0.046 0.000 2.498 42 A HA 0.166 4.460 4.320 -0.043 0.000 0.238 42 A C -0.355 177.210 177.584 -0.031 0.000 1.225 42 A CA -0.159 51.858 52.037 -0.033 0.000 0.978 42 A CB 1.773 20.774 19.000 0.003 0.000 1.142 42 A HN -0.589 7.492 8.150 -0.030 0.050 0.552 43 G N -2.244 106.529 108.800 -0.045 0.000 2.199 43 G HA2 -0.355 3.585 3.960 -0.034 0.000 0.254 43 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.254 43 G C -0.168 174.787 174.900 0.091 0.000 0.982 43 G CA 0.357 45.454 45.100 -0.005 0.000 0.632 43 G HN -0.421 7.832 8.290 -0.062 0.000 0.529 44 A N -1.142 121.725 122.820 0.079 0.000 2.239 44 A HA -0.078 4.363 4.320 0.203 0.000 0.209 44 A C -0.541 177.176 177.584 0.220 0.000 1.171 44 A CA 0.586 52.719 52.037 0.160 0.000 0.768 44 A CB -0.240 18.815 19.000 0.093 0.000 0.790 44 A HN 0.221 8.285 8.150 0.034 0.107 0.478 45 C N -4.781 114.496 119.300 -0.040 0.000 3.213 45 C HA 0.280 4.306 4.460 -0.723 0.000 0.319 45 C C -0.982 173.435 174.990 -0.955 0.000 1.386 45 C CA -2.443 56.252 59.018 -0.538 0.000 1.494 45 C CB 2.273 29.841 27.740 -0.288 0.000 1.905 45 C HN -0.705 7.408 8.230 -0.040 0.093 0.456 46 S N 0.002 114.937 115.700 -1.274 0.000 2.666 46 S HA 0.144 4.296 4.470 -0.531 0.000 0.239 46 S C 0.513 174.866 174.600 -0.411 0.000 1.031 46 S CA 0.008 57.725 58.200 -0.805 0.000 1.015 46 S CB 0.472 63.130 63.200 -0.902 0.000 0.981 46 S HN 0.148 7.706 8.310 -1.253 0.000 0.547 47 T N 3.178 117.521 114.554 -0.352 0.000 2.721 47 T HA -0.308 3.934 4.350 -0.180 0.000 0.268 47 T C 0.067 174.687 174.700 -0.134 0.000 1.038 47 T CA 3.651 65.628 62.100 -0.204 0.000 1.145 47 T CB 0.257 69.012 68.868 -0.189 0.000 0.858 47 T HN -0.577 7.408 8.240 -0.425 0.000 0.459 48 C N 0.135 119.367 119.300 -0.113 0.000 2.225 48 C HA 0.306 4.757 4.460 -0.016 0.000 0.437 48 C C -1.829 173.135 174.990 -0.043 0.000 1.039 48 C CA -3.699 55.296 59.018 -0.038 0.000 1.406 48 C CB -1.157 26.595 27.740 0.019 0.000 1.548 48 C HN -0.315 7.812 8.230 -0.149 0.014 0.515 49 A N 3.245 126.048 122.820 -0.028 0.000 2.422 49 A HA 0.375 4.717 4.320 0.036 0.000 0.302 49 A C -1.736 175.912 177.584 0.107 0.000 1.041 49 A CA -1.067 50.983 52.037 0.023 0.000 0.708 49 A CB 3.344 22.312 19.000 -0.054 0.000 1.257 49 A HN -0.577 7.555 8.150 -0.030 0.000 0.414 50 G N -0.065 108.831 108.800 0.161 0.000 3.306 50 G HA2 0.246 4.320 3.960 0.160 0.000 0.202 50 G HA3 0.246 4.250 3.960 0.114 0.024 0.202 50 G C -2.317 172.723 174.900 0.234 0.000 1.673 50 G CA -0.632 44.569 45.100 0.168 0.000 0.776 50 G HN -0.243 8.139 8.290 0.153 0.000 0.740 51 K N 0.072 120.537 120.400 0.108 0.000 2.335 51 K HA -0.016 4.461 4.320 -0.048 -0.185 0.341 51 K C -1.021 175.560 176.600 -0.031 0.000 1.578 51 K CA -0.211 56.066 56.287 -0.016 0.000 1.032 51 K CB 1.492 33.929 32.500 -0.105 0.000 1.422 51 K HN -0.147 8.203 8.250 0.084 -0.051 0.478 52 L N 6.634 127.849 121.223 -0.012 0.000 2.742 52 L HA -0.115 4.443 4.340 0.005 -0.216 0.275 52 L C -1.115 175.733 176.870 -0.038 0.000 1.141 52 L CA 1.102 55.936 54.840 -0.009 0.000 0.987 52 L CB -1.488 40.576 42.059 0.008 0.000 1.319 52 L HN 0.538 8.773 8.230 0.008 0.000 0.478 53 L N 5.048 126.250 121.223 -0.034 0.000 2.202 53 L HA 0.009 4.312 4.340 -0.061 0.000 0.205 53 L C 0.526 177.376 176.870 -0.032 0.000 1.083 53 L CA 1.647 56.461 54.840 -0.043 0.000 0.790 53 L CB 0.796 42.834 42.059 -0.035 0.000 0.942 53 L HN -0.218 8.000 8.230 -0.020 0.000 0.452 54 E N -2.758 117.428 120.200 -0.023 0.000 2.272 54 E HA 0.192 4.526 4.350 -0.027 0.000 0.269 54 E C -1.001 175.584 176.600 -0.026 0.000 0.877 54 E CA -0.917 55.469 56.400 -0.024 0.000 0.755 54 E CB 3.092 32.781 29.700 -0.019 0.000 1.192 54 E HN -0.829 7.520 8.360 -0.017 0.000 0.422 55 G N 2.282 111.059 108.800 -0.038 0.000 2.443 55 G HA2 -0.344 3.569 3.960 -0.079 0.000 0.209 55 G HA3 -0.344 3.689 3.960 -0.055 -0.107 0.209 55 G C -1.864 173.003 174.900 -0.055 0.000 1.176 55 G CA -0.315 44.749 45.100 -0.059 0.000 1.074 55 G HN 0.121 8.388 8.290 -0.038 0.000 0.577 56 E N -0.319 119.846 120.200 -0.059 0.000 2.407 56 E HA 0.242 4.585 4.350 -0.013 0.000 0.279 56 E C -2.611 173.998 176.600 0.014 0.000 1.012 56 E CA -0.547 55.836 56.400 -0.029 0.000 0.800 56 E CB 3.163 32.833 29.700 -0.051 0.000 1.276 56 E HN -0.077 8.239 8.360 -0.074 0.000 0.452 57 V N -1.932 118.015 119.914 0.054 0.000 3.147 57 V HA 0.402 4.808 4.120 0.148 -0.198 0.299 57 V C -1.530 174.645 176.094 0.135 0.000 1.302 57 V CA -1.991 60.378 62.300 0.115 0.000 1.015 57 V CB 3.614 35.502 31.823 0.108 0.000 1.086 57 V HN 0.014 8.230 8.190 0.044 0.000 0.437 58 D N 3.008 123.532 120.400 0.207 0.000 2.845 58 D HA 0.125 4.853 4.640 0.148 0.000 0.235 58 D C 0.218 176.642 176.300 0.208 0.000 1.158 58 D CA -0.740 53.386 54.000 0.210 0.000 0.990 58 D CB -1.316 39.650 40.800 0.277 0.000 1.094 58 D HN 0.166 8.585 8.370 0.274 0.116 0.486 59 Q N 0.416 120.304 119.800 0.145 0.000 2.444 59 Q HA 0.007 4.419 4.340 0.120 0.000 0.206 59 Q C -0.074 175.993 176.000 0.111 0.000 0.948 59 Q CA 1.010 56.886 55.803 0.121 0.000 0.946 59 Q CB 0.057 28.858 28.738 0.105 0.000 1.027 59 Q HN -0.438 7.844 8.270 0.124 0.063 0.513 60 S N -0.442 115.325 115.700 0.112 0.000 2.667 60 S HA 0.140 4.659 4.470 0.081 0.000 0.251 60 S C -0.728 173.930 174.600 0.098 0.000 1.075 60 S CA 0.862 59.116 58.200 0.090 0.000 1.130 60 S CB -0.558 62.687 63.200 0.074 0.000 0.795 60 S HN -0.241 8.049 8.310 0.122 0.093 0.462 61 D N 0.579 121.049 120.400 0.116 0.000 2.504 61 D HA 0.143 4.848 4.640 0.108 0.000 0.276 61 D C -0.360 175.996 176.300 0.094 0.000 1.073 61 D CA 0.226 54.301 54.000 0.124 0.000 0.905 61 D CB 0.935 41.856 40.800 0.202 0.000 1.350 61 D HN 0.141 8.470 8.370 0.119 0.112 0.496 62 Q N -1.800 118.045 119.800 0.075 0.000 3.159 62 Q HA -0.156 4.201 4.340 0.029 0.000 0.197 62 Q C 0.071 176.110 176.000 0.065 0.000 1.171 62 Q CA 0.271 56.105 55.803 0.051 0.000 1.232 62 Q CB -0.079 28.687 28.738 0.048 0.000 1.363 62 Q HN -0.364 7.954 8.270 0.080 0.000 0.699 63 S N -0.899 114.848 115.700 0.079 0.000 2.733 63 S HA 0.096 4.591 4.470 0.042 0.000 0.247 63 S C -0.753 173.896 174.600 0.082 0.000 1.043 63 S CA -0.217 58.022 58.200 0.065 0.000 1.066 63 S CB 0.934 64.167 63.200 0.055 0.000 1.045 63 S HN -0.226 8.017 8.310 0.091 0.122 0.586 64 F N 1.501 121.437 119.950 -0.023 0.000 2.559 64 F HA 0.094 4.603 4.527 -0.031 0.000 0.286 64 F C -1.225 174.552 175.800 -0.038 0.000 1.108 64 F CA 0.805 58.784 58.000 -0.034 0.000 1.436 64 F CB 1.811 40.783 39.000 -0.045 0.000 1.130 64 F HN -0.405 8.068 8.300 0.226 -0.037 0.584 65 L N -0.902 120.447 121.223 0.209 0.000 2.360 65 L HA -0.028 4.379 4.340 0.113 0.000 0.271 65 L C -1.465 175.426 176.870 0.035 0.000 1.057 65 L CA 0.123 55.041 54.840 0.131 0.000 0.803 65 L CB 1.689 43.851 42.059 0.171 0.000 1.207 65 L HN -0.514 8.031 8.230 0.219 -0.184 0.445 66 D N -0.382 120.028 120.400 0.017 0.000 2.837 66 D HA 0.251 4.899 4.640 0.013 0.000 0.294 66 D C -0.554 175.765 176.300 0.031 0.000 1.158 66 D CA -0.656 53.347 54.000 0.005 0.000 1.073 66 D CB 3.410 44.186 40.800 -0.039 0.000 1.419 66 D HN -0.093 8.293 8.370 0.027 0.000 0.584 67 D N -1.729 118.683 120.400 0.020 0.000 2.351 67 D HA -0.233 4.429 4.640 0.035 0.000 0.216 67 D C 0.929 177.249 176.300 0.033 0.000 0.968 67 D CA 2.846 56.862 54.000 0.027 0.000 0.899 67 D CB -0.108 40.701 40.800 0.014 0.000 0.907 67 D HN 0.239 8.613 8.370 0.007 0.000 0.514 68 D N -1.861 118.557 120.400 0.030 0.000 2.121 68 D HA -0.148 4.512 4.640 0.033 0.000 0.209 68 D C 1.945 178.309 176.300 0.105 0.000 0.981 68 D CA 2.915 56.939 54.000 0.040 0.000 0.875 68 D CB -0.446 40.358 40.800 0.006 0.000 1.016 68 D HN -0.104 8.203 8.370 0.014 0.071 0.452 69 Q N -0.043 119.843 119.800 0.144 0.000 2.096 69 Q HA -0.285 4.372 4.340 0.529 0.000 0.204 69 Q C 2.662 178.902 176.000 0.400 0.000 0.982 69 Q CA 3.122 59.162 55.803 0.396 0.000 0.850 69 Q CB -0.545 28.335 28.738 0.237 0.000 0.901 69 Q HN 0.071 8.385 8.270 0.074 0.000 0.422 70 I N -1.129 119.567 120.570 0.210 0.000 2.236 70 I HA -0.553 3.700 4.170 0.139 0.000 0.249 70 I C 1.425 177.567 176.117 0.042 0.000 1.102 70 I CA 3.668 65.040 61.300 0.120 0.000 1.365 70 I CB -0.134 37.915 38.000 0.082 0.000 1.051 70 I HN -0.175 8.132 8.210 0.163 0.001 0.420 71 E N -1.511 118.714 120.200 0.042 0.000 2.085 71 E HA -0.313 4.031 4.350 -0.010 0.000 0.194 71 E C 1.246 177.805 176.600 -0.068 0.000 0.994 71 E CA 2.479 58.876 56.400 -0.004 0.000 0.801 71 E CB -0.229 29.479 29.700 0.013 0.000 0.743 71 E HN -0.333 7.939 8.360 0.072 0.132 0.453 72 K N -4.590 115.744 120.400 -0.110 0.000 2.283 72 K HA -0.137 4.055 4.320 -0.213 0.000 0.202 72 K C 0.118 176.418 176.600 -0.499 0.000 1.048 72 K CA 0.345 56.428 56.287 -0.340 0.000 0.948 72 K CB 0.494 32.667 32.500 -0.546 0.000 0.742 72 K HN -0.289 7.866 8.250 0.005 0.098 0.458 73 G N -5.083 103.485 108.800 -0.386 0.000 2.192 73 G HA2 -0.270 3.649 3.960 -0.137 0.000 0.193 73 G HA3 -0.270 3.522 3.960 -0.280 0.000 0.193 73 G C -0.503 174.249 174.900 -0.248 0.000 0.999 73 G CA -0.399 44.538 45.100 -0.272 0.000 0.659 73 G HN -0.442 7.530 8.290 -0.238 0.175 0.503 74 F N -0.579 119.382 119.950 0.019 0.000 2.553 74 F HA -0.110 4.628 4.527 0.022 -0.198 0.292 74 F C 0.400 176.216 175.800 0.027 0.000 1.267 74 F CA 1.788 59.802 58.000 0.022 0.000 1.323 74 F CB 0.512 39.525 39.000 0.023 0.000 1.266 74 F HN -0.803 7.045 8.300 -0.668 0.051 0.537 75 V N -2.664 117.412 119.914 0.269 0.000 4.036 75 V HA 0.029 4.231 4.120 0.137 0.000 0.235 75 V C -2.455 173.694 176.094 0.091 0.000 1.341 75 V CA -0.306 62.080 62.300 0.143 0.000 1.102 75 V CB 1.323 33.209 31.823 0.105 0.000 0.913 75 V HN 0.071 8.457 8.190 0.327 0.000 0.483 76 L N 8.484 129.742 121.223 0.058 0.000 2.810 76 L HA -0.116 4.419 4.340 -0.020 -0.207 0.279 76 L C 1.721 178.562 176.870 -0.048 0.000 1.144 76 L CA 1.138 55.969 54.840 -0.015 0.000 0.998 76 L CB -1.113 40.918 42.059 -0.046 0.000 1.342 76 L HN 0.562 8.840 8.230 0.080 0.000 0.473 77 T N 6.421 120.957 114.554 -0.029 0.000 2.708 77 T HA -0.284 4.062 4.350 -0.006 0.000 0.266 77 T C 1.732 176.366 174.700 -0.109 0.000 1.037 77 T CA 3.576 65.659 62.100 -0.029 0.000 1.146 77 T CB -0.289 68.586 68.868 0.011 0.000 0.865 77 T HN 0.494 8.728 8.240 -0.010 0.000 0.435 78 C N -2.372 116.845 119.300 -0.138 0.000 2.401 78 C HA -0.251 4.101 4.460 -0.180 0.000 0.286 78 C C -0.092 174.515 174.990 -0.639 0.000 1.332 78 C CA 1.708 60.578 59.018 -0.245 0.000 1.795 78 C CB -0.202 27.439 27.740 -0.166 0.000 1.922 78 C HN -0.350 7.830 8.230 -0.084 0.000 0.520 79 V N 0.392 119.897 119.914 -0.681 0.000 2.864 79 V HA 0.123 2.252 4.120 -3.319 0.000 0.378 79 V C -2.410 173.381 176.094 -0.505 0.000 1.346 79 V CA -1.032 60.486 62.300 -1.304 0.000 1.328 79 V CB 0.072 31.468 31.823 -0.712 0.000 1.361 79 V HN -0.733 7.059 8.190 -0.373 0.174 0.641 80 A N 0.021 122.731 122.820 -0.182 0.000 2.330 80 A HA 0.541 4.895 4.320 0.057 0.000 0.313 80 A C -2.369 175.212 177.584 -0.003 0.000 1.124 80 A CA -1.799 50.242 52.037 0.006 0.000 0.774 80 A CB 2.774 21.791 19.000 0.029 0.000 1.198 80 A HN -0.643 7.314 8.150 -0.196 0.076 0.465 81 Y N 1.950 122.404 120.300 0.256 0.000 2.403 81 Y HA 0.365 4.993 4.550 0.129 0.000 0.323 81 Y C -1.391 174.594 175.900 0.142 0.000 1.226 81 Y CA -3.148 55.043 58.100 0.151 0.000 1.235 81 Y CB 1.652 40.160 38.460 0.082 0.000 1.248 81 Y HN 0.364 8.815 8.280 0.285 0.000 0.489 82 P HA 0.382 5.034 4.420 0.216 -0.103 0.291 82 P C -0.888 176.650 177.300 0.396 0.000 1.340 82 P CA -0.843 62.446 63.100 0.315 0.000 0.799 82 P CB 0.600 32.520 31.700 0.366 0.000 0.917 83 R N 2.385 123.005 120.500 0.200 0.000 2.335 83 R HA 0.070 4.587 4.340 0.295 0.000 0.223 83 R C -0.613 175.515 176.300 -0.287 0.000 0.940 83 R CA -1.017 55.163 56.100 0.133 0.000 1.086 83 R CB 0.142 30.476 30.300 0.057 0.000 1.073 83 R HN 0.160 8.465 8.270 0.130 0.042 0.504 84 S N -3.699 111.561 115.700 -0.733 0.000 2.735 84 S HA -0.013 1.672 4.470 -4.641 0.000 0.276 84 S C -2.188 171.994 174.600 -0.696 0.000 0.957 84 S CA -0.738 56.385 58.200 -1.794 0.000 0.933 84 S CB 1.448 64.163 63.200 -0.809 0.000 1.182 84 S HN -0.559 7.578 8.310 -0.097 0.114 0.459 85 D N -0.115 120.023 120.400 -0.437 0.000 2.586 85 D HA -0.177 4.681 4.640 0.113 -0.150 0.234 85 D C -1.035 175.230 176.300 -0.057 0.000 1.132 85 D CA 1.453 55.431 54.000 -0.037 0.000 0.860 85 D CB -0.801 40.001 40.800 0.003 0.000 1.159 85 D HN 0.129 8.145 8.370 -0.589 0.000 0.490 86 C N -2.337 116.967 119.300 0.006 0.000 3.214 86 C HA 0.570 5.103 4.460 -0.019 -0.085 0.378 86 C C -2.181 172.820 174.990 0.019 0.000 2.231 86 C CA -2.243 56.774 59.018 -0.002 0.000 1.192 86 C CB 4.210 31.949 27.740 -0.001 0.000 2.621 86 C HN -0.030 8.230 8.230 0.050 0.000 0.433 87 K N 0.380 120.790 120.400 0.016 0.000 2.716 87 K HA 0.326 4.877 4.320 0.029 -0.214 0.249 87 K C -2.300 174.313 176.600 0.022 0.000 1.004 87 K CA -0.224 56.075 56.287 0.021 0.000 0.968 87 K CB 2.337 34.844 32.500 0.012 0.000 1.214 87 K HN 0.024 8.279 8.250 0.008 0.000 0.476 88 I N 6.992 127.583 120.570 0.034 0.000 2.294 88 I HA -0.017 4.172 4.170 0.033 0.000 0.295 88 I C -1.421 174.721 176.117 0.041 0.000 1.098 88 I CA -0.603 60.721 61.300 0.040 0.000 1.277 88 I CB 0.125 38.156 38.000 0.053 0.000 1.434 88 I HN 0.417 8.651 8.210 0.041 0.000 0.498 89 L N 9.892 131.136 121.223 0.034 0.000 2.774 89 L HA -0.102 4.259 4.340 0.035 0.000 0.279 89 L C -0.449 176.460 176.870 0.065 0.000 1.137 89 L CA 0.088 54.952 54.840 0.041 0.000 1.021 89 L CB -0.356 41.721 42.059 0.029 0.000 1.366 89 L HN -0.129 8.014 8.230 0.021 0.100 0.471 90 T N 3.697 118.286 114.554 0.058 0.000 2.856 90 T HA -0.198 4.196 4.350 0.073 0.000 0.306 90 T C 0.092 174.832 174.700 0.068 0.000 1.062 90 T CA 0.368 62.506 62.100 0.063 0.000 1.083 90 T CB 0.955 69.852 68.868 0.048 0.000 0.984 90 T HN -0.283 7.985 8.240 0.047 0.000 0.542 91 N N 0.859 119.600 118.700 0.069 0.000 2.568 91 N HA -0.256 4.516 4.740 0.054 0.000 0.285 91 N C -1.470 174.106 175.510 0.110 0.000 1.602 91 N CA 1.692 54.782 53.050 0.067 0.000 1.043 91 N CB -0.541 37.972 38.487 0.044 0.000 0.920 91 N HN 0.142 8.560 8.380 0.063 0.000 0.467 92 Q N 1.266 121.158 119.800 0.153 0.000 2.781 92 Q HA 0.154 4.621 4.340 0.211 0.000 0.316 92 Q C -1.212 174.976 176.000 0.313 0.000 0.768 92 Q CA -0.656 55.303 55.803 0.259 0.000 1.035 92 Q CB 0.307 29.305 28.738 0.434 0.000 1.466 92 Q HN 0.273 8.618 8.270 0.124 0.000 0.379 93 E N 1.134 121.455 120.200 0.202 0.000 2.422 93 E HA -0.076 4.607 4.350 0.555 0.000 0.267 93 E C -0.589 175.965 176.600 -0.077 0.000 1.466 93 E CA -0.024 56.488 56.400 0.186 0.000 1.767 93 E CB -1.593 28.083 29.700 -0.041 0.000 1.471 93 E HN 0.290 8.719 8.360 0.115 0.000 0.446 94 E N -2.148 118.240 120.200 0.313 0.000 2.662 94 E HA 0.022 4.322 4.350 -0.083 0.000 0.205 94 E C 0.642 177.518 176.600 0.460 0.000 1.003 94 E CA 0.955 57.473 56.400 0.195 0.000 1.685 94 E CB 1.621 31.362 29.700 0.067 0.000 2.386 94 E HN -0.189 8.375 8.360 0.510 0.102 1.092 95 E N 0.162 120.628 120.200 0.444 0.000 2.481 95 E HA -0.148 4.358 4.350 0.260 0.000 0.195 95 E C 0.705 177.621 176.600 0.527 0.000 1.047 95 E CA 1.258 57.880 56.400 0.370 0.000 0.867 95 E CB 0.156 29.992 29.700 0.227 0.000 0.858 95 E HN 0.112 8.730 8.360 0.431 0.000 0.513 96 L N -1.206 120.321 121.223 0.508 0.000 2.685 96 L HA 0.064 4.596 4.340 0.320 0.000 0.233 96 L C -1.057 175.354 176.870 -0.765 0.000 1.173 96 L CA -0.323 54.422 54.840 -0.158 0.000 0.961 96 L CB 0.390 41.819 42.059 -1.049 0.000 1.217 96 L HN -0.565 7.988 8.230 0.638 0.060 0.478 97 Y N 0.000 120.361 120.300 0.102 0.000 2.660 97 Y HA 0.000 4.573 4.550 0.038 0.000 0.201 97 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 97 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 97 Y HN 0.000 8.429 8.280 0.398 0.090 0.758