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 1xhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTENPTMFD QVAEVIERLR PFLLRDGGDC TLVDVEDGIV KLQLHGACGT DATA SEQUENCE CPSSTITLKA GIERALHEEV PGVIEVEQVF LEHHHHHH 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 P HA 0.275 4.696 4.420 0.002 0.000 0.204 2 P C -1.225 176.077 177.300 0.003 0.000 1.215 2 P CA 0.361 63.462 63.100 0.003 0.000 0.908 2 P CB 0.665 32.368 31.700 0.004 0.000 0.738 3 T N -3.574 110.983 114.554 0.004 0.000 2.831 3 T HA 0.090 4.441 4.350 0.002 0.000 0.333 3 T C -1.329 173.374 174.700 0.006 0.000 1.684 3 T CA -0.498 61.604 62.100 0.004 0.000 1.049 3 T CB 1.405 70.276 68.868 0.004 0.000 1.518 3 T HN -0.763 7.480 8.240 0.005 0.000 0.491 4 E N 2.077 122.279 120.200 0.004 0.000 2.330 4 E HA 0.003 4.358 4.350 0.008 0.000 0.210 4 E C -0.838 175.767 176.600 0.009 0.000 1.256 4 E CA -0.888 55.515 56.400 0.005 0.000 1.346 4 E CB -1.711 27.989 29.700 -0.001 0.000 1.308 4 E HN 0.373 8.734 8.360 0.002 0.000 0.441 5 N N 0.775 119.482 118.700 0.011 0.000 2.178 5 N HA -0.127 4.620 4.740 0.012 0.000 0.217 5 N C -1.875 173.648 175.510 0.022 0.000 1.342 5 N CA -0.148 52.910 53.050 0.014 0.000 0.884 5 N CB 0.337 38.832 38.487 0.013 0.000 1.105 5 N HN -0.607 7.636 8.380 0.010 0.143 0.444 6 P HA -0.150 4.298 4.420 0.047 0.000 0.227 6 P C -1.157 176.173 177.300 0.049 0.000 1.036 6 P CA 0.686 63.810 63.100 0.041 0.000 1.080 6 P CB -0.897 30.826 31.700 0.037 0.000 1.046 7 T N 1.687 116.278 114.554 0.061 0.000 2.652 7 T HA -0.163 4.216 4.350 0.049 0.000 0.319 7 T C 1.689 176.443 174.700 0.090 0.000 1.029 7 T CA -1.000 61.142 62.100 0.068 0.000 0.990 7 T CB 0.906 69.818 68.868 0.073 0.000 1.098 7 T HN -0.748 7.527 8.240 0.058 0.000 0.520 8 M N -0.348 119.303 119.600 0.085 0.000 2.073 8 M HA -0.445 4.059 4.480 0.039 0.000 0.258 8 M C 1.766 178.119 176.300 0.088 0.000 1.070 8 M CA 4.513 59.853 55.300 0.067 0.000 1.103 8 M CB -0.412 32.219 32.600 0.052 0.000 1.321 8 M HN 0.193 8.528 8.290 0.075 0.000 0.405 9 F N -1.536 118.417 119.950 0.005 0.000 2.063 9 F HA -0.553 3.978 4.527 0.008 0.000 0.297 9 F C 1.733 177.539 175.800 0.008 0.000 1.099 9 F CA 3.833 61.837 58.000 0.007 0.000 1.220 9 F CB -0.221 38.782 39.000 0.005 0.000 0.972 9 F HN -0.256 8.209 8.300 0.276 0.000 0.487 10 D N -2.522 118.049 120.400 0.286 0.000 2.092 10 D HA -0.418 4.361 4.640 0.231 0.000 0.193 10 D C 2.294 178.637 176.300 0.071 0.000 0.994 10 D CA 3.744 57.850 54.000 0.176 0.000 0.828 10 D CB 0.045 40.918 40.800 0.123 0.000 0.963 10 D HN -0.204 8.340 8.370 0.286 -0.003 0.450 11 Q N -0.437 119.389 119.800 0.044 0.000 1.967 11 Q HA -0.375 3.974 4.340 0.016 0.000 0.202 11 Q C 2.640 178.626 176.000 -0.024 0.000 0.985 11 Q CA 3.138 58.948 55.803 0.011 0.000 0.839 11 Q CB 0.516 29.260 28.738 0.011 0.000 0.906 11 Q HN -0.648 7.596 8.270 0.062 0.063 0.423 12 V N -2.037 117.841 119.914 -0.061 0.000 2.252 12 V HA -0.544 3.535 4.120 -0.069 0.000 0.249 12 V C 1.431 177.445 176.094 -0.133 0.000 1.056 12 V CA 4.083 66.320 62.300 -0.106 0.000 1.022 12 V CB -0.511 31.217 31.823 -0.159 0.000 0.641 12 V HN 0.400 8.457 8.190 -0.050 0.104 0.445 13 A N -0.574 122.121 122.820 -0.208 0.000 1.917 13 A HA -0.455 3.743 4.320 -0.205 0.000 0.219 13 A C 1.770 179.324 177.584 -0.049 0.000 1.182 13 A CA 3.311 55.246 52.037 -0.170 0.000 0.633 13 A CB -1.218 17.698 19.000 -0.140 0.000 0.819 13 A HN 0.351 8.235 8.150 -0.267 0.106 0.448 14 E N -0.880 119.311 120.200 -0.016 0.000 2.007 14 E HA -0.292 4.070 4.350 0.020 0.000 0.194 14 E C 2.390 178.992 176.600 0.004 0.000 0.999 14 E CA 3.036 59.441 56.400 0.009 0.000 0.811 14 E CB 0.123 29.834 29.700 0.019 0.000 0.762 14 E HN -0.192 7.966 8.360 -0.016 0.192 0.450 15 V N -2.880 117.031 119.914 -0.005 0.000 2.343 15 V HA -0.486 3.641 4.120 0.012 0.000 0.247 15 V C 1.906 178.002 176.094 0.003 0.000 1.051 15 V CA 3.681 65.981 62.300 0.001 0.000 1.036 15 V CB -0.244 31.575 31.823 -0.007 0.000 0.654 15 V HN 0.319 8.393 8.190 -0.011 0.109 0.451 16 I N 1.710 122.270 120.570 -0.017 0.000 2.069 16 I HA -0.672 3.493 4.170 -0.008 0.000 0.237 16 I C 1.701 177.821 176.117 0.005 0.000 1.053 16 I CA 4.259 65.549 61.300 -0.016 0.000 1.311 16 I CB -0.300 37.671 38.000 -0.048 0.000 1.030 16 I HN 0.595 8.669 8.210 -0.035 0.115 0.398 17 E N -1.122 119.079 120.200 0.002 0.000 2.171 17 E HA -0.361 3.996 4.350 0.012 0.000 0.197 17 E C 1.585 178.203 176.600 0.031 0.000 0.997 17 E CA 2.790 59.199 56.400 0.015 0.000 0.810 17 E CB -0.564 29.146 29.700 0.016 0.000 0.738 17 E HN -0.314 8.040 8.360 -0.010 0.000 0.467 18 R N -1.300 119.225 120.500 0.042 0.000 2.062 18 R HA -0.192 4.188 4.340 0.068 0.000 0.231 18 R C 2.121 178.503 176.300 0.138 0.000 1.136 18 R CA 2.645 58.790 56.100 0.074 0.000 0.948 18 R CB 0.379 30.718 30.300 0.064 0.000 0.845 18 R HN -0.662 7.503 8.270 0.030 0.123 0.430 19 L N -2.399 118.899 121.223 0.126 0.000 2.313 19 L HA -0.057 4.505 4.340 0.370 0.000 0.214 19 L C 1.838 178.813 176.870 0.175 0.000 1.119 19 L CA 1.288 56.248 54.840 0.201 0.000 0.809 19 L CB -0.858 41.256 42.059 0.092 0.000 0.933 19 L HN 0.152 8.427 8.230 0.075 0.000 0.449 20 R N 0.258 120.803 120.500 0.074 0.000 2.168 20 R HA -0.397 3.945 4.340 0.002 0.000 0.242 20 R C -0.791 175.505 176.300 -0.006 0.000 1.123 20 R CA 6.109 62.220 56.100 0.018 0.000 0.928 20 R CB -2.637 27.661 30.300 -0.003 0.000 0.873 20 R HN 0.538 8.622 8.270 0.060 0.222 0.434 21 P HA -0.208 4.124 4.420 -0.147 0.000 0.217 21 P C 1.720 178.879 177.300 -0.236 0.000 1.151 21 P CA 2.998 65.989 63.100 -0.182 0.000 0.849 21 P CB -0.572 30.949 31.700 -0.297 0.000 0.787 22 F N -3.506 116.431 119.950 -0.022 0.000 2.187 22 F HA -0.237 4.283 4.527 -0.012 0.000 0.295 22 F C 2.305 178.089 175.800 -0.026 0.000 1.091 22 F CA 3.951 61.940 58.000 -0.018 0.000 1.308 22 F CB -0.297 38.694 39.000 -0.015 0.000 1.030 22 F HN -0.441 7.810 8.300 0.115 0.118 0.487 23 L N -1.114 120.198 121.223 0.147 0.000 2.012 23 L HA -0.469 3.909 4.340 0.064 0.000 0.210 23 L C 2.262 179.125 176.870 -0.012 0.000 1.073 23 L CA 3.072 57.942 54.840 0.049 0.000 0.748 23 L CB -0.435 41.627 42.059 0.005 0.000 0.891 23 L HN 0.160 8.418 8.230 0.167 0.072 0.431 24 L N -2.740 118.451 121.223 -0.054 0.000 2.043 24 L HA -0.346 3.880 4.340 -0.155 0.021 0.212 24 L C 2.276 179.117 176.870 -0.048 0.000 1.075 24 L CA 3.098 57.880 54.840 -0.096 0.000 0.752 24 L CB -0.418 41.581 42.059 -0.100 0.000 0.891 24 L HN 0.376 8.579 8.230 -0.046 0.000 0.432 25 R N -1.806 118.682 120.500 -0.020 0.000 2.083 25 R HA -0.299 4.044 4.340 0.005 0.000 0.237 25 R C 1.329 177.663 176.300 0.056 0.000 1.137 25 R CA 2.559 58.667 56.100 0.013 0.000 0.951 25 R CB -0.271 30.037 30.300 0.013 0.000 0.851 25 R HN -0.678 7.568 8.270 -0.030 0.006 0.434 26 D N -4.352 116.087 120.400 0.066 0.000 2.652 26 D HA 0.157 4.848 4.640 0.086 0.000 0.261 26 D C 1.224 177.575 176.300 0.085 0.000 1.024 26 D CA 1.734 55.779 54.000 0.075 0.000 0.958 26 D CB 0.677 41.516 40.800 0.065 0.000 1.113 26 D HN -0.435 7.975 8.370 0.066 0.000 0.471 27 G N -2.140 106.691 108.800 0.052 0.000 2.695 27 G HA2 0.102 4.127 3.960 0.110 0.000 0.219 27 G HA3 0.102 4.075 3.960 0.022 0.000 0.219 27 G C -1.478 173.399 174.900 -0.039 0.000 1.295 27 G CA 0.199 45.330 45.100 0.052 0.000 0.882 27 G HN 0.088 8.334 8.290 0.039 0.067 0.570 28 G N -1.059 107.663 108.800 -0.130 0.000 2.552 28 G HA2 0.031 3.789 3.960 -0.337 0.000 0.137 28 G HA3 0.031 3.769 3.960 -0.371 0.000 0.137 28 G C -2.337 172.384 174.900 -0.299 0.000 1.135 28 G CA -0.181 44.740 45.100 -0.298 0.000 1.047 28 G HN -0.966 7.200 8.290 -0.081 0.076 0.501 29 D N 1.289 121.380 120.400 -0.515 0.000 2.787 29 D HA 0.476 4.971 4.640 -0.242 0.000 0.246 29 D C -1.376 174.745 176.300 -0.299 0.000 1.150 29 D CA -0.417 53.302 54.000 -0.469 0.000 0.864 29 D CB 3.647 44.047 40.800 -0.665 0.000 1.481 29 D HN 0.293 8.110 8.370 -0.681 0.145 0.509 30 C N 2.208 121.456 119.300 -0.086 0.000 2.351 30 C HA 0.212 4.831 4.460 0.035 -0.138 0.359 30 C C -0.757 174.266 174.990 0.056 0.000 1.193 30 C CA -1.093 57.929 59.018 0.007 0.000 2.270 30 C CB 1.898 29.635 27.740 -0.005 0.000 2.369 30 C HN 0.606 8.789 8.230 -0.078 0.000 0.553 31 T N 6.508 121.101 114.554 0.065 0.000 3.170 31 T HA 0.132 4.497 4.350 0.025 0.000 0.315 31 T C -1.788 172.916 174.700 0.007 0.000 0.967 31 T CA -0.578 61.550 62.100 0.046 0.000 1.024 31 T CB 2.037 70.955 68.868 0.082 0.000 1.018 31 T HN 0.075 8.352 8.240 0.062 0.000 0.449 32 L N 8.226 129.423 121.223 -0.044 0.000 2.462 32 L HA -0.225 4.087 4.340 -0.046 0.000 0.272 32 L C -0.885 175.982 176.870 -0.006 0.000 1.166 32 L CA 1.241 56.041 54.840 -0.067 0.000 0.880 32 L CB 0.352 42.285 42.059 -0.210 0.000 1.142 32 L HN 0.526 8.714 8.230 -0.071 0.000 0.473 33 V N 7.200 127.122 119.914 0.015 0.000 2.795 33 V HA 0.131 4.280 4.120 0.049 0.000 0.243 33 V C -0.392 175.741 176.094 0.065 0.000 1.069 33 V CA 1.320 63.643 62.300 0.038 0.000 1.089 33 V CB 1.268 33.102 31.823 0.019 0.000 0.756 33 V HN 0.936 9.024 8.190 0.004 0.104 0.471 34 D N -1.892 118.542 120.400 0.056 0.000 2.937 34 D HA 0.215 4.925 4.640 0.116 0.000 0.215 34 D C -2.671 173.669 176.300 0.066 0.000 1.274 34 D CA -0.284 53.761 54.000 0.075 0.000 0.869 34 D CB 4.131 44.960 40.800 0.048 0.000 1.675 34 D HN -0.089 8.300 8.370 0.033 0.000 0.538 35 V N 2.559 122.535 119.914 0.104 0.000 2.350 35 V HA 0.324 4.472 4.120 0.046 0.000 0.276 35 V C -1.584 174.547 176.094 0.061 0.000 1.028 35 V CA -0.994 61.355 62.300 0.083 0.000 0.860 35 V CB 0.987 32.898 31.823 0.147 0.000 0.990 35 V HN 0.150 8.428 8.190 0.146 0.000 0.453 36 E N 7.840 128.060 120.200 0.034 0.000 2.412 36 E HA 0.201 4.567 4.350 0.027 0.000 0.255 36 E C -0.927 175.680 176.600 0.012 0.000 0.933 36 E CA -2.329 54.085 56.400 0.022 0.000 0.823 36 E CB 1.845 31.554 29.700 0.014 0.000 1.352 36 E HN 0.052 8.427 8.360 0.025 0.000 0.406 37 D N -1.818 118.585 120.400 0.005 0.000 2.348 37 D HA -0.147 4.493 4.640 0.000 0.000 0.216 37 D C 0.333 176.624 176.300 -0.015 0.000 0.970 37 D CA 1.605 55.604 54.000 -0.002 0.000 0.889 37 D CB 0.399 41.197 40.800 -0.003 0.000 0.912 37 D HN 0.247 8.620 8.370 0.006 0.000 0.524 38 G N -3.486 105.304 108.800 -0.017 0.000 4.130 38 G HA2 0.019 3.948 3.960 -0.051 0.000 0.162 38 G HA3 0.019 3.956 3.960 -0.038 0.000 0.162 38 G C -0.686 174.198 174.900 -0.028 0.000 1.099 38 G CA 0.375 45.454 45.100 -0.035 0.000 0.889 38 G HN -0.235 7.989 8.290 -0.009 0.061 0.547 39 I N 1.854 122.417 120.570 -0.011 0.000 2.528 39 I HA 0.099 4.436 4.170 -0.001 -0.168 0.276 39 I C -0.145 175.975 176.117 0.005 0.000 1.056 39 I CA -0.470 60.829 61.300 -0.001 0.000 1.858 39 I CB -1.514 36.487 38.000 0.002 0.000 1.448 39 I HN -0.303 7.903 8.210 -0.008 0.000 0.776 40 V N 5.310 125.226 119.914 0.004 0.000 3.237 40 V HA -0.068 4.183 4.120 0.013 -0.123 0.305 40 V C -0.872 175.231 176.094 0.015 0.000 1.096 40 V CA 0.223 62.529 62.300 0.010 0.000 1.130 40 V CB 1.791 33.617 31.823 0.004 0.000 1.048 40 V HN -0.309 7.802 8.190 -0.005 0.076 0.484 41 K N -0.150 120.258 120.400 0.014 0.000 2.588 41 K HA 0.495 4.981 4.320 0.012 -0.158 0.250 41 K C -1.432 175.173 176.600 0.008 0.000 0.972 41 K CA -0.807 55.486 56.287 0.011 0.000 0.821 41 K CB 1.701 34.206 32.500 0.008 0.000 1.249 41 K HN 0.043 8.301 8.250 0.013 0.000 0.442 42 L N -1.365 119.863 121.223 0.009 0.000 2.183 42 L HA 0.841 5.371 4.340 0.005 -0.187 0.253 42 L C -2.037 174.843 176.870 0.017 0.000 1.048 42 L CA -2.477 52.368 54.840 0.010 0.000 0.890 42 L CB 3.948 46.013 42.059 0.010 0.000 1.476 42 L HN 0.358 8.595 8.230 0.012 0.000 0.455 43 Q N -0.934 118.888 119.800 0.036 0.000 2.269 43 Q HA 0.470 5.033 4.340 0.036 -0.201 0.263 43 Q C -2.146 173.926 176.000 0.119 0.000 0.983 43 Q CA -0.996 54.840 55.803 0.055 0.000 0.777 43 Q CB 3.903 32.662 28.738 0.035 0.000 1.273 43 Q HN 0.228 8.418 8.270 0.039 0.103 0.440 44 L N 6.454 127.759 121.223 0.137 0.000 2.357 44 L HA 0.448 4.997 4.340 0.088 -0.157 0.273 44 L C -1.843 175.155 176.870 0.213 0.000 1.080 44 L CA -1.065 53.858 54.840 0.139 0.000 0.803 44 L CB 3.205 45.346 42.059 0.136 0.000 1.174 44 L HN 0.047 8.356 8.230 0.131 0.000 0.443 45 H N -1.031 118.049 119.070 0.016 0.000 3.154 45 H HA 0.407 4.975 4.556 0.020 0.000 0.330 45 H C -1.128 174.123 175.328 -0.128 0.000 1.033 45 H CA -0.835 55.201 56.048 -0.020 0.000 1.393 45 H CB 2.005 31.759 29.762 -0.013 0.000 1.951 45 H HN 0.410 8.592 8.280 -0.163 0.000 0.466 46 G N 2.520 111.121 108.800 -0.331 0.000 2.743 46 G HA2 0.144 3.758 3.960 -0.577 0.000 0.206 46 G HA3 0.144 3.230 3.960 -1.456 0.000 0.206 46 G C -1.529 173.107 174.900 -0.440 0.000 1.115 46 G CA -0.451 44.224 45.100 -0.709 0.000 0.782 46 G HN 0.410 8.600 8.290 -0.167 0.000 0.524 47 A N -0.525 122.187 122.820 -0.181 0.000 2.132 47 A HA 0.237 4.561 4.320 0.006 0.000 0.147 47 A C -2.419 175.153 177.584 -0.020 0.000 1.544 47 A CA 0.204 52.216 52.037 -0.041 0.000 2.713 47 A CB 0.391 19.388 19.000 -0.006 0.000 2.837 47 A HN -0.675 7.407 8.150 -0.114 0.000 1.214 48 C N 0.792 120.013 119.300 -0.132 0.000 3.102 48 C HA 0.264 4.702 4.460 -0.037 0.000 0.386 48 C C -1.229 173.582 174.990 -0.299 0.000 1.065 48 C CA 0.319 59.269 59.018 -0.115 0.000 1.299 48 C CB -0.850 26.877 27.740 -0.022 0.000 1.660 48 C HN 0.134 8.203 8.230 -0.269 0.000 0.517 49 G N 6.371 115.038 108.800 -0.221 0.000 3.135 49 G HA2 0.434 4.453 3.960 0.098 0.000 0.159 49 G HA3 0.434 4.425 3.960 -0.100 -0.091 0.159 49 G C -1.538 173.410 174.900 0.081 0.000 1.244 49 G CA -0.244 44.805 45.100 -0.085 0.000 0.965 49 G HN 0.036 8.212 8.290 -0.090 0.060 0.599 50 T N -3.347 111.275 114.554 0.113 0.000 3.336 50 T HA 0.042 4.448 4.350 0.094 0.000 0.273 50 T C -0.173 174.574 174.700 0.079 0.000 0.932 50 T CA 0.463 62.621 62.100 0.097 0.000 0.995 50 T CB 0.388 69.314 68.868 0.096 0.000 1.213 50 T HN 0.041 8.362 8.240 0.136 0.000 0.502 51 C N 3.196 122.534 119.300 0.063 0.000 3.328 51 C HA 0.389 4.859 4.460 0.018 0.000 0.230 51 C C -2.199 172.781 174.990 -0.016 0.000 1.232 51 C CA -1.860 57.171 59.018 0.022 0.000 1.431 51 C CB 1.177 28.932 27.740 0.024 0.000 1.818 51 C HN -0.185 8.097 8.230 0.085 0.000 0.484 52 P HA 0.122 4.489 4.420 -0.087 0.000 0.276 52 P C -0.763 176.434 177.300 -0.172 0.000 1.264 52 P CA -0.362 62.660 63.100 -0.130 0.000 0.769 52 P CB 0.255 31.843 31.700 -0.188 0.000 0.840 53 S N 4.228 119.839 115.700 -0.147 0.000 2.486 53 S HA -0.130 4.250 4.470 -0.149 0.000 0.220 53 S C 0.844 175.326 174.600 -0.196 0.000 1.011 53 S CA 2.081 60.186 58.200 -0.158 0.000 0.921 53 S CB -0.137 62.981 63.200 -0.138 0.000 0.785 53 S HN 0.565 8.803 8.310 -0.120 0.000 0.517 54 S N 1.930 117.492 115.700 -0.230 0.000 2.388 54 S HA -0.090 4.238 4.470 -0.238 0.000 0.223 54 S C 1.649 176.127 174.600 -0.203 0.000 1.034 54 S CA 2.682 60.732 58.200 -0.251 0.000 0.963 54 S CB -0.380 62.608 63.200 -0.353 0.000 0.827 54 S HN 0.193 8.367 8.310 -0.227 0.000 0.481 55 T N 5.099 119.526 114.554 -0.210 0.000 2.759 55 T HA -0.320 3.974 4.350 -0.093 0.000 0.269 55 T C 2.014 176.581 174.700 -0.221 0.000 1.042 55 T CA 4.344 66.336 62.100 -0.179 0.000 1.140 55 T CB -0.461 68.277 68.868 -0.217 0.000 0.864 55 T HN 0.123 8.219 8.240 -0.240 0.000 0.455 56 I N 0.723 121.136 120.570 -0.263 0.000 2.163 56 I HA -0.453 3.566 4.170 -0.253 0.000 0.243 56 I C 1.259 177.295 176.117 -0.134 0.000 1.085 56 I CA 4.318 65.488 61.300 -0.217 0.000 1.347 56 I CB -0.510 37.376 38.000 -0.190 0.000 1.044 56 I HN -0.459 7.574 8.210 -0.269 0.016 0.408 57 T N 1.630 116.105 114.554 -0.131 0.000 2.674 57 T HA -0.374 3.922 4.350 -0.089 0.000 0.265 57 T C 1.731 176.380 174.700 -0.085 0.000 1.039 57 T CA 4.692 66.731 62.100 -0.103 0.000 1.150 57 T CB -0.369 68.430 68.868 -0.114 0.000 0.864 57 T HN -0.858 7.214 8.240 -0.153 0.075 0.427 58 L N 1.113 122.285 121.223 -0.087 0.000 2.012 58 L HA -0.401 3.907 4.340 -0.054 0.000 0.210 58 L C 0.956 177.800 176.870 -0.043 0.000 1.073 58 L CA 3.436 58.241 54.840 -0.058 0.000 0.748 58 L CB -0.169 41.863 42.059 -0.045 0.000 0.891 58 L HN 0.018 8.183 8.230 -0.107 0.000 0.431 59 K N -0.649 119.724 120.400 -0.044 0.000 2.015 59 K HA -0.502 3.830 4.320 0.020 0.000 0.216 59 K C 1.946 178.533 176.600 -0.022 0.000 1.052 59 K CA 3.515 59.797 56.287 -0.008 0.000 0.937 59 K CB -0.123 32.379 32.500 0.005 0.000 0.719 59 K HN 0.442 8.528 8.250 -0.072 0.121 0.446 60 A N -3.129 119.666 122.820 -0.041 0.000 2.019 60 A HA -0.166 4.114 4.320 -0.067 0.000 0.219 60 A C 2.058 179.600 177.584 -0.069 0.000 1.164 60 A CA 2.867 54.869 52.037 -0.059 0.000 0.644 60 A CB -1.061 17.904 19.000 -0.057 0.000 0.805 60 A HN -0.365 7.756 8.150 -0.048 0.000 0.449 61 G N -0.439 108.328 108.800 -0.056 0.000 2.434 61 G HA2 -0.269 3.659 3.960 -0.053 0.000 0.214 61 G HA3 -0.269 3.679 3.960 -0.045 -0.015 0.214 61 G C 1.369 176.241 174.900 -0.046 0.000 1.202 61 G CA 1.740 46.810 45.100 -0.050 0.000 0.788 61 G HN -0.817 7.288 8.290 -0.052 0.155 0.539 62 I N 0.650 121.200 120.570 -0.034 0.000 2.142 62 I HA -0.606 3.553 4.170 -0.018 0.000 0.240 62 I C 1.870 177.968 176.117 -0.031 0.000 1.078 62 I CA 3.783 65.071 61.300 -0.021 0.000 1.343 62 I CB -0.803 37.195 38.000 -0.004 0.000 1.046 62 I HN 0.219 8.411 8.210 -0.030 0.000 0.405 63 E N 0.393 120.558 120.200 -0.058 0.000 2.068 63 E HA -0.453 3.869 4.350 -0.048 0.000 0.207 63 E C 2.403 178.848 176.600 -0.257 0.000 1.032 63 E CA 3.485 59.800 56.400 -0.142 0.000 0.839 63 E CB -0.627 28.955 29.700 -0.196 0.000 0.758 63 E HN -0.248 8.085 8.360 -0.045 0.000 0.457 64 R N -2.093 118.277 120.500 -0.216 0.000 2.096 64 R HA -0.348 3.842 4.340 -0.250 0.000 0.240 64 R C 2.482 178.753 176.300 -0.047 0.000 1.139 64 R CA 2.880 58.882 56.100 -0.163 0.000 0.952 64 R CB -0.433 29.806 30.300 -0.101 0.000 0.854 64 R HN -0.371 7.799 8.270 -0.166 0.000 0.436 65 A N -0.184 122.619 122.820 -0.028 0.000 1.883 65 A HA -0.237 4.084 4.320 0.001 0.000 0.217 65 A C 2.450 180.058 177.584 0.041 0.000 1.186 65 A CA 3.042 55.081 52.037 0.002 0.000 0.624 65 A CB -0.831 18.164 19.000 -0.009 0.000 0.822 65 A HN -0.235 7.821 8.150 -0.045 0.067 0.444 66 L N -1.152 120.112 121.223 0.068 0.000 1.970 66 L HA -0.560 3.821 4.340 0.069 0.000 0.212 66 L C 2.378 179.356 176.870 0.181 0.000 1.071 66 L CA 4.184 59.097 54.840 0.122 0.000 0.751 66 L CB -0.460 41.700 42.059 0.169 0.000 0.889 66 L HN 0.422 8.569 8.230 0.041 0.108 0.432 67 H N -1.732 117.335 119.070 -0.005 0.000 2.353 67 H HA -0.427 4.246 4.556 -0.003 -0.119 0.298 67 H C 2.759 178.084 175.328 -0.005 0.000 1.103 67 H CA 2.454 58.500 56.048 -0.004 0.000 1.293 67 H CB 0.071 29.832 29.762 -0.002 0.000 1.372 67 H HN 0.029 8.565 8.280 0.427 0.000 0.501 68 E N -1.304 118.977 120.200 0.135 0.000 2.047 68 E HA -0.219 4.167 4.350 0.060 0.000 0.191 68 E C 2.199 178.823 176.600 0.039 0.000 0.987 68 E CA 2.281 58.719 56.400 0.063 0.000 0.799 68 E CB -0.002 29.720 29.700 0.036 0.000 0.752 68 E HN -0.072 8.365 8.360 0.137 0.005 0.449 69 E N -3.006 117.216 120.200 0.037 0.000 2.502 69 E HA -0.103 4.254 4.350 0.012 0.000 0.194 69 E C -0.083 176.525 176.600 0.014 0.000 1.062 69 E CA 1.142 57.553 56.400 0.019 0.000 0.867 69 E CB 1.007 30.715 29.700 0.013 0.000 0.888 69 E HN -0.002 8.274 8.360 0.049 0.114 0.510 70 V N -0.875 119.050 119.914 0.018 0.000 2.811 70 V HA 0.210 4.326 4.120 -0.007 0.000 0.266 70 V C -2.636 173.442 176.094 -0.027 0.000 0.872 70 V CA -2.570 59.726 62.300 -0.005 0.000 0.992 70 V CB 1.233 33.049 31.823 -0.011 0.000 1.016 70 V HN -0.494 7.508 8.190 0.038 0.211 0.496 71 P HA 0.261 4.731 4.420 -0.033 -0.070 0.276 71 P C 0.086 177.360 177.300 -0.043 0.000 1.243 71 P CA 0.003 63.088 63.100 -0.026 0.000 0.768 71 P CB 0.093 31.791 31.700 -0.004 0.000 0.856 72 G N 3.347 112.106 108.800 -0.069 0.000 3.254 72 G HA2 -0.185 3.748 3.960 -0.045 0.000 0.219 72 G HA3 -0.185 3.745 3.960 -0.049 0.000 0.219 72 G C -0.632 174.214 174.900 -0.090 0.000 0.964 72 G CA -0.173 44.891 45.100 -0.061 0.000 0.823 72 G HN 0.352 8.586 8.290 -0.094 0.000 0.579 73 V N -1.257 118.560 119.914 -0.162 0.000 3.376 73 V HA -0.077 3.959 4.120 -0.139 0.000 0.303 73 V C -0.337 175.664 176.094 -0.155 0.000 1.100 73 V CA 0.505 62.682 62.300 -0.205 0.000 1.126 73 V CB 0.433 32.004 31.823 -0.421 0.000 1.085 73 V HN -0.678 7.398 8.190 -0.191 0.000 0.480 74 I N -0.442 120.063 120.570 -0.109 0.000 4.530 74 I HA 0.196 4.341 4.170 -0.041 0.000 0.318 74 I C 0.388 176.496 176.117 -0.016 0.000 1.257 74 I CA 0.384 61.654 61.300 -0.049 0.000 1.301 74 I CB 1.649 39.632 38.000 -0.028 0.000 1.297 74 I HN 0.231 8.376 8.210 -0.108 0.000 0.451 75 E N -1.209 118.981 120.200 -0.017 0.000 2.401 75 E HA 0.235 4.629 4.350 0.073 0.000 0.280 75 E C -2.248 174.375 176.600 0.040 0.000 1.039 75 E CA -0.126 56.294 56.400 0.032 0.000 0.814 75 E CB 4.309 34.023 29.700 0.025 0.000 1.275 75 E HN -0.647 7.686 8.360 -0.045 0.000 0.448 76 V N 1.997 121.959 119.914 0.080 0.000 2.697 76 V HA 0.361 4.698 4.120 0.048 -0.187 0.300 76 V C -2.033 174.097 176.094 0.060 0.000 1.115 76 V CA -0.720 61.627 62.300 0.079 0.000 0.912 76 V CB 3.457 35.371 31.823 0.151 0.000 1.024 76 V HN 0.324 8.569 8.190 0.092 0.000 0.431 77 E N 9.671 129.891 120.200 0.032 0.000 1.993 77 E HA 0.283 4.640 4.350 0.012 0.000 0.271 77 E C -1.806 174.797 176.600 0.005 0.000 1.008 77 E CA -1.420 54.986 56.400 0.011 0.000 0.814 77 E CB 0.107 29.803 29.700 -0.006 0.000 1.098 77 E HN 0.089 8.465 8.360 0.027 0.000 0.407 78 Q N 6.945 126.755 119.800 0.016 0.000 2.509 78 Q HA 0.216 4.738 4.340 0.021 -0.169 0.230 78 Q C -1.249 174.732 176.000 -0.031 0.000 1.089 78 Q CA -1.136 54.683 55.803 0.028 0.000 0.901 78 Q CB 0.941 29.727 28.738 0.079 0.000 1.208 78 Q HN 0.255 8.542 8.270 0.028 0.000 0.529 79 V N 1.793 121.643 119.914 -0.106 0.000 2.432 79 V HA 0.310 4.093 4.120 -0.562 0.000 0.271 79 V C -1.644 174.323 176.094 -0.211 0.000 1.046 79 V CA -1.024 61.095 62.300 -0.302 0.000 0.945 79 V CB 0.211 31.898 31.823 -0.227 0.000 0.992 79 V HN -0.261 7.891 8.190 -0.062 0.000 0.471 80 F N 4.818 124.786 119.950 0.031 0.000 2.394 80 F HA 0.569 5.341 4.527 0.055 -0.212 0.340 80 F C -0.170 175.657 175.800 0.045 0.000 1.105 80 F CA -3.284 54.743 58.000 0.044 0.000 1.124 80 F CB 0.995 40.021 39.000 0.042 0.000 1.145 80 F HN -0.123 7.143 8.300 -1.723 0.000 0.505 81 L N 4.690 126.065 121.223 0.252 0.000 3.001 81 L HA 0.228 4.632 4.340 0.107 0.000 0.234 81 L C -1.765 175.221 176.870 0.193 0.000 1.321 81 L CA -0.681 54.257 54.840 0.163 0.000 1.138 81 L CB -0.778 41.339 42.059 0.095 0.000 1.503 81 L HN 0.642 9.034 8.230 0.270 0.000 0.487 82 E N -3.925 116.455 120.200 0.299 0.000 8.367 82 E HA -0.406 4.061 4.350 0.195 0.000 0.467 82 E C -1.980 174.714 176.600 0.157 0.000 0.968 82 E CA 1.191 57.706 56.400 0.190 0.000 1.684 82 E CB -0.166 29.600 29.700 0.110 0.000 0.997 82 E HN -0.743 7.828 8.360 0.512 0.096 0.275 83 H N -0.417 118.609 119.070 -0.073 0.000 3.770 83 H HA 0.157 4.565 4.556 -0.247 0.000 0.497 83 H C -2.391 172.901 175.328 -0.060 0.000 1.702 83 H CA -1.016 54.955 56.048 -0.128 0.000 1.556 83 H CB 0.455 30.187 29.762 -0.050 0.000 2.677 83 H HN 0.164 8.472 8.280 0.047 0.000 0.710 84 H N 1.669 120.755 119.070 0.026 0.000 2.765 84 H HA -0.069 4.448 4.556 -0.066 0.000 0.385 84 H C -1.744 173.529 175.328 -0.091 0.000 1.562 84 H CA -0.052 55.973 56.048 -0.039 0.000 1.473 84 H CB 0.764 30.548 29.762 0.036 0.000 1.536 84 H HN -0.171 7.867 8.280 -0.535 -0.079 0.610 85 H N 0.010 119.136 119.070 0.094 0.000 2.865 85 H HA 0.087 4.670 4.556 0.045 0.000 0.372 85 H C -0.074 175.314 175.328 0.101 0.000 1.173 85 H CA -1.489 54.577 56.048 0.031 0.000 1.147 85 H CB 3.070 32.790 29.762 -0.070 0.000 1.805 85 H HN 0.076 8.497 8.280 0.235 0.000 0.553 86 H N 3.551 122.191 119.070 -0.717 0.000 2.265 86 H HA -0.151 4.248 4.556 -0.260 0.000 0.295 86 H C -0.691 174.515 175.328 -0.204 0.000 1.084 86 H CA 1.831 57.617 56.048 -0.436 0.000 1.261 86 H CB 0.524 30.027 29.762 -0.431 0.000 1.360 86 H HN 0.254 7.942 8.280 -0.987 0.000 0.487 87 H N -4.021 114.783 119.070 -0.442 0.000 3.003 87 H HA -0.029 4.476 4.556 -0.085 0.000 0.327 87 H C -1.161 174.236 175.328 0.115 0.000 1.353 87 H CA -0.076 55.857 56.048 -0.192 0.000 1.142 87 H CB 0.897 30.423 29.762 -0.394 0.000 1.864 87 H HN -0.702 7.144 8.280 -0.724 0.000 0.529 88 H N 0.000 118.530 119.070 -0.899 0.000 2.539 88 H HA 0.000 4.211 4.556 -0.574 0.000 0.296 88 H CA 0.000 55.758 56.048 -0.483 0.000 1.023 88 H CB 0.000 29.604 29.762 -0.264 0.000 1.292 88 H HN 0.000 7.296 8.280 -1.640 0.000 0.496