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 1bfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.609 4.640 -0.051 0.000 0.175 1 D C 0.000 176.257 176.300 -0.072 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 K N -1.123 119.231 120.400 -0.077 0.000 2.870 2 K HA 0.120 4.372 4.320 -0.113 0.000 0.290 2 K C -2.457 174.083 176.600 -0.100 0.000 1.070 2 K CA -0.234 55.994 56.287 -0.098 0.000 0.843 2 K CB 1.514 33.957 32.500 -0.094 0.000 1.475 2 K HN -0.305 7.904 8.250 -0.068 0.000 0.359 3 D N 0.204 120.531 120.400 -0.122 0.000 2.592 3 D HA 0.283 4.854 4.640 -0.116 0.000 0.263 3 D C -1.571 174.612 176.300 -0.195 0.000 1.132 3 D CA -0.248 53.672 54.000 -0.132 0.000 0.996 3 D CB 1.745 42.479 40.800 -0.110 0.000 1.442 3 D HN 0.208 8.495 8.370 -0.137 0.000 0.486 4 V N 0.870 120.631 119.914 -0.255 0.000 5.409 4 V HA 0.052 3.965 4.120 -0.346 0.000 0.160 4 V C -0.975 174.893 176.094 -0.376 0.000 1.399 4 V CA -0.938 61.132 62.300 -0.383 0.000 1.277 4 V CB 1.333 32.781 31.823 -0.625 0.000 1.731 4 V HN -0.106 7.953 8.190 -0.219 0.000 0.376 5 K N -3.545 116.564 120.400 -0.485 0.000 1.196 5 K HA -0.052 4.022 4.320 -0.410 0.000 0.960 5 K C -1.734 174.449 176.600 -0.696 0.000 0.686 5 K CA -0.082 55.853 56.287 -0.585 0.000 0.722 5 K CB -0.538 31.542 32.500 -0.699 0.000 3.304 5 K HN -0.293 7.569 8.250 -0.646 0.000 0.238 6 Y N 0.312 120.443 120.300 -0.281 0.000 2.815 6 Y HA -0.216 4.519 4.550 -0.041 -0.210 0.346 6 Y C 0.815 176.729 175.900 0.024 0.000 1.267 6 Y CA 0.937 58.996 58.100 -0.068 0.000 1.604 6 Y CB -0.348 38.102 38.460 -0.017 0.000 1.218 6 Y HN 0.057 8.250 8.280 -0.145 0.000 0.527 7 Y N 4.938 125.396 120.300 0.263 0.000 2.468 7 Y HA 0.287 4.944 4.550 0.178 0.000 0.342 7 Y C -0.271 175.748 175.900 0.198 0.000 1.021 7 Y CA -1.455 56.769 58.100 0.207 0.000 1.079 7 Y CB 4.095 42.675 38.460 0.200 0.000 1.226 7 Y HN 0.774 9.242 8.280 0.313 0.000 0.460 8 T N -0.987 113.733 114.554 0.276 0.000 2.849 8 T HA 0.091 4.556 4.350 0.192 0.000 0.284 8 T C 1.282 176.074 174.700 0.155 0.000 1.004 8 T CA -1.558 60.632 62.100 0.149 0.000 1.021 8 T CB 2.420 71.287 68.868 -0.002 0.000 1.013 8 T HN 0.034 8.436 8.240 0.270 0.000 0.527 9 L N 2.839 124.131 121.223 0.114 0.000 1.978 9 L HA -0.445 3.962 4.340 0.113 0.000 0.218 9 L C 2.137 179.051 176.870 0.073 0.000 1.075 9 L CA 4.379 59.274 54.840 0.093 0.000 0.767 9 L CB -0.478 41.618 42.059 0.063 0.000 0.890 9 L HN 0.473 8.765 8.230 0.103 0.000 0.434 10 E N -1.760 118.468 120.200 0.047 0.000 2.049 10 E HA -0.475 3.881 4.350 0.009 0.000 0.198 10 E C 2.640 179.250 176.600 0.016 0.000 1.007 10 E CA 3.249 59.661 56.400 0.019 0.000 0.809 10 E CB -0.502 29.201 29.700 0.006 0.000 0.749 10 E HN 0.079 8.464 8.360 0.043 0.000 0.450 11 E N -0.431 119.798 120.200 0.048 0.000 2.023 11 E HA -0.290 4.058 4.350 -0.002 0.000 0.196 11 E C 2.461 179.109 176.600 0.081 0.000 1.003 11 E CA 2.837 59.270 56.400 0.055 0.000 0.809 11 E CB -0.328 29.446 29.700 0.122 0.000 0.755 11 E HN -0.838 7.561 8.360 0.066 0.000 0.449 12 I N -1.318 119.346 120.570 0.157 0.000 2.208 12 I HA -0.504 3.891 4.170 0.375 0.000 0.245 12 I C 2.255 178.439 176.117 0.110 0.000 1.097 12 I CA 4.066 65.510 61.300 0.241 0.000 1.363 12 I CB -0.024 38.147 38.000 0.285 0.000 1.051 12 I HN -0.098 8.215 8.210 0.172 0.000 0.413 13 Q N -0.964 118.869 119.800 0.054 0.000 2.096 13 Q HA -0.314 4.042 4.340 0.026 0.000 0.204 13 Q C 2.259 178.216 176.000 -0.072 0.000 0.982 13 Q CA 2.744 58.550 55.803 0.005 0.000 0.850 13 Q CB 0.108 28.848 28.738 0.004 0.000 0.901 13 Q HN 0.169 8.372 8.270 0.068 0.108 0.422 14 K N -1.567 118.752 120.400 -0.134 0.000 2.032 14 K HA -0.260 3.936 4.320 -0.207 0.000 0.209 14 K C 1.900 178.254 176.600 -0.411 0.000 1.048 14 K CA 2.752 58.879 56.287 -0.268 0.000 0.927 14 K CB 0.169 32.473 32.500 -0.326 0.000 0.712 14 K HN -0.261 7.932 8.250 -0.095 0.000 0.441 15 H N -1.156 117.656 119.070 -0.429 0.000 3.460 15 H HA 0.015 4.195 4.556 -0.627 0.000 0.238 15 H C -0.888 174.216 175.328 -0.373 0.000 1.752 15 H CA 0.879 56.518 56.048 -0.681 0.000 1.503 15 H CB -2.280 26.495 29.762 -1.645 0.000 1.830 15 H HN -0.426 7.590 8.280 -0.298 0.085 0.614 16 K N 0.619 120.920 120.400 -0.165 0.000 2.493 16 K HA 0.191 4.543 4.320 -0.018 -0.042 0.201 16 K C -0.203 176.357 176.600 -0.066 0.000 1.355 16 K CA 0.739 56.986 56.287 -0.067 0.000 0.953 16 K CB 1.937 34.417 32.500 -0.034 0.000 1.316 16 K HN 0.057 8.105 8.250 -0.221 0.070 0.522 17 D N -0.513 119.827 120.400 -0.099 0.000 2.383 17 D HA 0.113 4.724 4.640 -0.048 0.000 0.248 17 D C 1.034 177.294 176.300 -0.066 0.000 1.170 17 D CA -0.315 53.641 54.000 -0.073 0.000 0.977 17 D CB 0.930 41.680 40.800 -0.083 0.000 1.120 17 D HN -0.689 7.597 8.370 -0.140 0.000 0.481 18 S N 0.457 116.132 115.700 -0.041 0.000 2.167 18 S HA -0.425 4.033 4.470 -0.019 0.000 0.259 18 S C 0.021 174.615 174.600 -0.010 0.000 1.091 18 S CA 2.649 60.832 58.200 -0.028 0.000 2.132 18 S CB -0.073 63.103 63.200 -0.040 0.000 2.144 18 S HN 0.375 8.662 8.310 -0.038 0.000 0.537 19 K N -1.710 118.681 120.400 -0.016 0.000 2.603 19 K HA 0.159 4.500 4.320 0.036 0.000 0.202 19 K C -1.606 175.015 176.600 0.036 0.000 1.279 19 K CA -0.189 56.107 56.287 0.016 0.000 1.056 19 K CB 1.940 34.446 32.500 0.009 0.000 1.062 19 K HN 0.133 8.286 8.250 -0.047 0.068 0.606 20 S N -0.181 115.510 115.700 -0.014 0.000 2.386 20 S HA 0.385 4.937 4.470 0.137 0.000 0.152 20 S C -1.047 173.516 174.600 -0.061 0.000 1.511 20 S CA -0.479 57.683 58.200 -0.062 0.000 1.246 20 S CB 1.149 64.177 63.200 -0.286 0.000 1.338 20 S HN -0.461 7.822 8.310 -0.045 0.000 0.409 21 T N 7.589 122.225 114.554 0.137 0.000 3.455 21 T HA 0.082 4.625 4.350 0.080 -0.145 0.286 21 T C -0.908 174.001 174.700 0.349 0.000 1.157 21 T CA 0.397 62.591 62.100 0.157 0.000 1.090 21 T CB -1.259 67.680 68.868 0.118 0.000 1.112 21 T HN 0.459 8.813 8.240 0.189 0.000 0.779 22 W N 5.682 127.021 121.300 0.065 0.000 2.213 22 W HA 0.636 5.496 4.660 0.078 -0.153 0.356 22 W C -0.876 175.678 176.519 0.057 0.000 1.273 22 W CA -2.123 55.260 57.345 0.064 0.000 1.391 22 W CB 1.443 30.924 29.460 0.034 0.000 1.187 22 W HN 0.510 8.794 8.180 0.196 0.014 0.649 23 V N -6.764 113.330 119.914 0.301 0.000 3.204 23 V HA 0.385 4.594 4.120 0.149 0.000 0.298 23 V C -1.970 174.210 176.094 0.143 0.000 1.328 23 V CA -1.955 60.441 62.300 0.159 0.000 1.035 23 V CB 3.351 35.210 31.823 0.060 0.000 1.095 23 V HN 0.796 9.178 8.190 0.321 0.000 0.442 24 I N -3.233 117.388 120.570 0.084 0.000 2.331 24 I HA 0.737 5.160 4.170 0.131 -0.175 0.292 24 I C -1.519 174.572 176.117 -0.044 0.000 0.998 24 I CA -1.346 59.997 61.300 0.071 0.000 1.267 24 I CB 0.773 38.821 38.000 0.080 0.000 1.386 24 I HN -0.463 7.781 8.210 0.056 0.000 0.476 25 L N 5.257 126.437 121.223 -0.073 0.000 2.385 25 L HA 0.392 4.529 4.340 -0.338 0.000 0.273 25 L C 0.304 177.167 176.870 -0.012 0.000 0.990 25 L CA -1.022 53.662 54.840 -0.260 0.000 0.821 25 L CB 2.462 44.119 42.059 -0.671 0.000 1.279 25 L HN 0.727 9.007 8.230 0.083 0.000 0.412 26 H N 2.630 121.624 119.070 -0.128 0.000 5.009 26 H HA -0.488 3.996 4.556 -0.120 0.000 0.059 26 H C -0.050 175.342 175.328 0.107 0.000 0.567 26 H CA 3.229 59.236 56.048 -0.070 0.000 0.993 26 H CB -0.607 29.097 29.762 -0.096 0.000 0.557 26 H HN 0.950 8.902 8.280 -0.545 0.000 0.791 27 H N -2.966 116.184 119.070 0.133 0.000 4.050 27 H HA 0.046 4.652 4.556 0.084 0.000 0.250 27 H C -2.575 172.821 175.328 0.114 0.000 1.150 27 H CA -0.151 55.958 56.048 0.101 0.000 1.162 27 H CB 1.898 31.712 29.762 0.088 0.000 3.486 27 H HN 0.256 8.658 8.280 0.319 0.070 0.657 28 K N -3.249 117.288 120.400 0.227 0.000 2.548 28 K HA 0.381 4.857 4.320 0.113 -0.088 0.282 28 K C -3.123 173.618 176.600 0.236 0.000 1.006 28 K CA -1.256 55.136 56.287 0.174 0.000 0.892 28 K CB 2.783 35.362 32.500 0.132 0.000 1.499 28 K HN 0.213 8.500 8.250 0.241 0.107 0.433 29 V N 0.145 120.156 119.914 0.161 0.000 2.472 29 V HA 0.724 5.162 4.120 0.235 -0.177 0.290 29 V C -0.692 175.505 176.094 0.171 0.000 1.037 29 V CA -1.609 60.797 62.300 0.177 0.000 0.908 29 V CB 0.845 32.720 31.823 0.087 0.000 0.985 29 V HN 0.627 8.726 8.190 0.041 0.116 0.454 30 Y N 5.517 125.777 120.300 -0.066 0.000 2.446 30 Y HA 0.236 4.847 4.550 -0.107 -0.124 0.345 30 Y C -1.662 174.161 175.900 -0.127 0.000 0.984 30 Y CA -1.332 56.722 58.100 -0.077 0.000 1.058 30 Y CB 3.866 42.330 38.460 0.007 0.000 1.220 30 Y HN 1.035 9.518 8.280 0.339 0.000 0.455 31 D N 0.256 120.636 120.400 -0.034 0.000 2.225 31 D HA 0.157 4.903 4.640 0.178 0.000 0.248 31 D C -0.735 175.685 176.300 0.199 0.000 1.096 31 D CA -0.485 53.543 54.000 0.047 0.000 0.863 31 D CB 1.296 42.062 40.800 -0.058 0.000 1.156 31 D HN 0.436 8.794 8.370 -0.019 0.000 0.450 32 L N 3.291 124.649 121.223 0.224 0.000 3.289 32 L HA 0.443 4.835 4.340 0.085 0.000 0.291 32 L C 1.193 178.173 176.870 0.183 0.000 1.279 32 L CA -1.186 53.751 54.840 0.162 0.000 1.025 32 L CB -0.068 42.069 42.059 0.130 0.000 1.413 32 L HN 0.733 9.035 8.230 0.301 0.108 0.593 33 T N 2.709 117.395 114.554 0.220 0.000 2.569 33 T HA -0.328 4.110 4.350 0.147 0.000 0.263 33 T C 2.103 176.892 174.700 0.148 0.000 1.074 33 T CA 4.753 66.962 62.100 0.182 0.000 1.176 33 T CB -0.299 68.698 68.868 0.216 0.000 0.863 33 T HN 0.490 9.368 8.240 0.271 -0.476 0.410 34 K N 1.126 121.633 120.400 0.179 0.000 2.211 34 K HA -0.189 4.202 4.320 0.118 0.000 0.203 34 K C 2.424 179.127 176.600 0.172 0.000 1.050 34 K CA 2.697 59.082 56.287 0.164 0.000 0.945 34 K CB -0.268 32.344 32.500 0.187 0.000 0.732 34 K HN 0.090 8.467 8.250 0.210 0.000 0.451 35 F N 0.981 120.926 119.950 -0.008 0.000 2.269 35 F HA -0.223 4.275 4.527 -0.049 0.000 0.301 35 F C 1.055 176.817 175.800 -0.063 0.000 1.082 35 F CA 0.654 58.574 58.000 -0.132 0.000 1.360 35 F CB -0.494 38.169 39.000 -0.561 0.000 1.041 35 F HN -0.272 8.176 8.300 0.285 0.023 0.512 36 L N -1.694 119.468 121.223 -0.101 0.000 2.064 36 L HA -0.646 3.616 4.340 -0.131 0.000 0.234 36 L C 2.038 178.807 176.870 -0.167 0.000 1.103 36 L CA 3.778 58.547 54.840 -0.119 0.000 0.824 36 L CB -0.805 41.240 42.059 -0.023 0.000 0.919 36 L HN -0.046 8.078 8.230 0.033 0.126 0.447 37 E N -3.557 116.572 120.200 -0.120 0.000 2.086 37 E HA -0.298 3.998 4.350 -0.090 0.000 0.190 37 E C 1.582 178.092 176.600 -0.152 0.000 0.975 37 E CA 1.986 58.325 56.400 -0.101 0.000 0.813 37 E CB 0.126 29.800 29.700 -0.044 0.000 0.768 37 E HN -0.311 8.006 8.360 -0.071 0.000 0.457 38 E N -2.423 117.671 120.200 -0.176 0.000 2.097 38 E HA -0.306 4.012 4.350 -0.053 0.000 0.196 38 E C 0.753 177.161 176.600 -0.320 0.000 1.000 38 E CA 1.593 57.900 56.400 -0.156 0.000 0.804 38 E CB 0.183 29.892 29.700 0.015 0.000 0.740 38 E HN -0.526 7.751 8.360 -0.138 0.000 0.454 39 H N 2.232 120.727 119.070 -0.960 0.000 3.257 39 H HA -0.046 3.814 4.556 -1.160 0.000 0.256 39 H C -1.088 174.041 175.328 -0.332 0.000 0.885 39 H CA -1.622 53.847 56.048 -0.965 0.000 1.406 39 H CB 0.264 29.416 29.762 -1.017 0.000 1.506 39 H HN -0.086 7.608 8.280 -0.956 0.012 0.527 40 P HA 0.026 4.319 4.420 -0.211 0.000 0.237 40 P C -1.252 175.794 177.300 -0.423 0.000 1.788 40 P CA 0.258 63.203 63.100 -0.258 0.000 1.061 40 P CB -1.350 30.287 31.700 -0.106 0.000 1.967 41 G N 1.441 109.918 108.800 -0.539 0.000 4.178 41 G HA2 0.064 3.835 3.960 -0.314 0.000 0.188 41 G HA3 0.064 3.585 3.960 -0.731 0.000 0.188 41 G C -1.315 173.405 174.900 -0.300 0.000 0.968 41 G CA 0.519 45.321 45.100 -0.497 0.000 0.965 41 G HN 0.387 8.343 8.290 -0.474 0.050 0.396 42 G N -0.352 108.286 108.800 -0.271 0.000 2.312 42 G HA2 -0.009 3.898 3.960 -0.088 0.000 0.347 42 G HA3 -0.009 3.924 3.960 -0.044 0.000 0.347 42 G C -1.839 173.103 174.900 0.069 0.000 1.564 42 G CA -0.177 44.883 45.100 -0.068 0.000 0.981 42 G HN -0.761 7.244 8.290 -0.475 0.000 0.678 43 E N 1.961 122.171 120.200 0.016 0.000 2.028 43 E HA -0.353 4.127 4.350 0.015 -0.121 0.191 43 E C 1.682 178.303 176.600 0.035 0.000 0.988 43 E CA 2.659 59.070 56.400 0.018 0.000 0.799 43 E CB 0.362 30.056 29.700 -0.010 0.000 0.755 43 E HN 0.386 8.736 8.360 -0.017 0.000 0.447 44 E N -1.249 118.966 120.200 0.024 0.000 2.051 44 E HA -0.265 4.093 4.350 0.014 0.000 0.192 44 E C 1.740 178.359 176.600 0.031 0.000 0.991 44 E CA 3.218 59.630 56.400 0.019 0.000 0.799 44 E CB -0.649 29.057 29.700 0.010 0.000 0.748 44 E HN 0.160 8.528 8.360 0.013 0.000 0.449 45 V N -0.645 119.298 119.914 0.047 0.000 2.278 45 V HA -0.341 3.806 4.120 0.046 0.000 0.251 45 V C 1.616 177.747 176.094 0.061 0.000 1.062 45 V CA 3.123 65.460 62.300 0.062 0.000 1.038 45 V CB -0.417 31.459 31.823 0.088 0.000 0.646 45 V HN 0.005 8.222 8.190 0.045 0.000 0.447 46 L N -2.066 119.194 121.223 0.063 0.000 1.994 46 L HA -0.478 3.874 4.340 0.021 0.000 0.208 46 L C 2.087 178.972 176.870 0.025 0.000 1.071 46 L CA 3.024 57.878 54.840 0.024 0.000 0.745 46 L CB -0.765 41.280 42.059 -0.023 0.000 0.892 46 L HN -0.458 7.705 8.230 0.082 0.116 0.431 47 R N -1.865 118.649 120.500 0.023 0.000 2.096 47 R HA -0.374 3.980 4.340 0.022 0.000 0.235 47 R C 2.119 178.429 176.300 0.017 0.000 1.127 47 R CA 3.029 59.140 56.100 0.019 0.000 0.968 47 R CB -0.108 30.200 30.300 0.012 0.000 0.861 47 R HN -0.068 8.159 8.270 0.024 0.058 0.440 48 E N -2.754 117.457 120.200 0.019 0.000 2.085 48 E HA -0.233 4.124 4.350 0.012 0.000 0.194 48 E C 1.213 177.825 176.600 0.019 0.000 0.994 48 E CA 2.306 58.716 56.400 0.017 0.000 0.801 48 E CB 0.153 29.865 29.700 0.020 0.000 0.743 48 E HN -0.002 8.367 8.360 0.023 0.004 0.453 49 Q N -4.245 115.569 119.800 0.024 0.000 2.389 49 Q HA -0.022 4.329 4.340 0.019 0.000 0.204 49 Q C 0.127 176.143 176.000 0.027 0.000 0.944 49 Q CA 0.057 55.873 55.803 0.023 0.000 0.908 49 Q CB 0.655 29.408 28.738 0.025 0.000 1.002 49 Q HN -0.575 7.580 8.270 0.028 0.131 0.493 50 A N -0.237 122.602 122.820 0.032 0.000 2.591 50 A HA -0.333 4.136 4.320 0.066 -0.110 0.244 50 A C 0.926 178.536 177.584 0.044 0.000 1.031 50 A CA 1.348 53.412 52.037 0.045 0.000 0.767 50 A CB -0.442 18.578 19.000 0.033 0.000 0.942 50 A HN -0.135 7.883 8.150 0.028 0.150 0.514 51 G N 4.382 113.228 108.800 0.075 0.000 2.296 51 G HA2 -0.465 3.570 3.960 0.125 0.000 0.282 51 G HA3 -0.465 3.527 3.960 0.052 0.000 0.282 51 G C -0.568 174.363 174.900 0.053 0.000 1.014 51 G CA 0.799 45.945 45.100 0.077 0.000 0.812 51 G HN 0.752 9.004 8.290 0.113 0.106 0.508 52 G N -1.603 107.222 108.800 0.042 0.000 3.013 52 G HA2 0.153 4.130 3.960 0.028 0.000 0.278 52 G HA3 0.153 4.124 3.960 0.020 0.000 0.278 52 G C -2.535 172.376 174.900 0.019 0.000 1.353 52 G CA -1.968 43.148 45.100 0.027 0.000 1.043 52 G HN -0.343 7.835 8.290 0.044 0.138 0.523 53 D N -0.882 119.521 120.400 0.005 0.000 2.390 53 D HA -0.015 4.762 4.640 -0.027 -0.153 0.249 53 D C -1.001 175.279 176.300 -0.033 0.000 1.144 53 D CA 0.947 54.935 54.000 -0.020 0.000 0.880 53 D CB 0.668 41.455 40.800 -0.023 0.000 1.182 53 D HN 0.025 8.400 8.370 0.008 0.000 0.451 54 A N 5.361 128.138 122.820 -0.072 0.000 2.427 54 A HA 0.414 4.886 4.320 -0.023 -0.165 0.225 54 A C 1.024 178.535 177.584 -0.122 0.000 1.257 54 A CA 0.152 52.152 52.037 -0.062 0.000 0.985 54 A CB 2.342 21.317 19.000 -0.042 0.000 1.136 54 A HN 0.050 8.137 8.150 -0.104 0.000 0.538 55 T N 3.526 117.916 114.554 -0.273 0.000 2.720 55 T HA -0.409 3.525 4.350 -0.692 0.000 0.268 55 T C 1.395 175.935 174.700 -0.267 0.000 1.037 55 T CA 5.646 67.452 62.100 -0.490 0.000 1.144 55 T CB -0.343 68.106 68.868 -0.700 0.000 0.864 55 T HN 0.248 8.603 8.240 -0.229 -0.252 0.444 56 E N -0.509 119.597 120.200 -0.157 0.000 2.273 56 E HA -0.331 3.969 4.350 -0.084 0.000 0.198 56 E C 1.936 178.530 176.600 -0.009 0.000 1.002 56 E CA 2.916 59.272 56.400 -0.073 0.000 0.828 56 E CB -0.146 29.526 29.700 -0.047 0.000 0.747 56 E HN 0.153 8.843 8.360 -0.156 -0.423 0.491 57 N N -1.188 117.525 118.700 0.022 0.000 2.333 57 N HA -0.073 4.710 4.740 0.072 0.000 0.183 57 N C 1.549 177.168 175.510 0.183 0.000 1.030 57 N CA 1.836 54.938 53.050 0.086 0.000 0.867 57 N CB 0.411 38.948 38.487 0.082 0.000 1.027 57 N HN -0.667 7.526 8.380 -0.007 0.182 0.435 58 F N 2.660 122.603 119.950 -0.011 0.000 2.063 58 F HA -0.464 4.162 4.527 0.165 0.000 0.298 58 F C 1.886 177.737 175.800 0.086 0.000 1.105 58 F CA 3.525 61.529 58.000 0.007 0.000 1.215 58 F CB 0.026 38.881 39.000 -0.242 0.000 0.972 58 F HN 0.432 8.847 8.300 0.192 0.000 0.483 59 E N -3.004 117.398 120.200 0.337 0.000 2.051 59 E HA -0.390 4.206 4.350 0.410 0.000 0.192 59 E C 1.573 178.295 176.600 0.204 0.000 0.991 59 E CA 3.129 59.678 56.400 0.249 0.000 0.799 59 E CB -0.588 29.126 29.700 0.024 0.000 0.748 59 E HN 0.136 8.453 8.360 0.109 0.108 0.449 60 D N -1.932 118.553 120.400 0.142 0.000 2.133 60 D HA -0.214 4.477 4.640 0.085 0.000 0.195 60 D C 2.305 178.676 176.300 0.119 0.000 0.997 60 D CA 2.607 56.671 54.000 0.106 0.000 0.840 60 D CB 0.041 40.888 40.800 0.078 0.000 0.947 60 D HN -0.212 8.230 8.370 0.119 0.000 0.452 61 V N -1.840 118.170 119.914 0.160 0.000 2.427 61 V HA -0.237 3.925 4.120 0.070 0.000 0.248 61 V C 1.113 177.279 176.094 0.119 0.000 1.051 61 V CA 1.480 63.854 62.300 0.124 0.000 1.048 61 V CB 0.529 32.429 31.823 0.128 0.000 0.666 61 V HN -0.597 7.641 8.190 0.198 0.071 0.456 62 G N -0.242 108.698 108.800 0.234 0.000 2.462 62 G HA2 -0.405 3.744 3.960 0.315 0.000 0.283 62 G HA3 -0.405 3.641 3.960 0.144 0.000 0.283 62 G C -0.452 174.527 174.900 0.132 0.000 1.043 62 G CA 0.150 45.379 45.100 0.216 0.000 1.300 62 G HN -0.201 8.091 8.290 0.340 0.202 0.518 63 H N 2.267 121.284 119.070 -0.089 0.000 2.913 63 H HA -0.144 4.286 4.556 -0.209 0.000 0.365 63 H C 0.551 175.848 175.328 -0.052 0.000 1.155 63 H CA 0.046 55.947 56.048 -0.244 0.000 1.417 63 H CB 0.758 30.058 29.762 -0.770 0.000 1.386 63 H HN -0.030 8.460 8.280 0.351 0.000 0.614 64 S N 1.103 116.802 115.700 -0.002 0.000 2.576 64 S HA -0.126 4.357 4.470 0.022 0.000 0.272 64 S C 1.478 176.127 174.600 0.082 0.000 1.352 64 S CA 0.855 59.071 58.200 0.028 0.000 1.021 64 S CB 0.464 63.663 63.200 -0.001 0.000 0.887 64 S HN 0.113 8.356 8.310 -0.112 0.000 0.542 65 T N 0.233 114.827 114.554 0.067 0.000 3.098 65 T HA -0.161 4.245 4.350 0.094 0.000 0.266 65 T C 0.418 175.160 174.700 0.070 0.000 1.145 65 T CA 1.543 63.686 62.100 0.073 0.000 1.092 65 T CB 0.016 68.915 68.868 0.052 0.000 0.908 65 T HN 0.465 8.734 8.240 0.048 0.000 0.526 66 D N -0.559 119.882 120.400 0.068 0.000 2.144 66 D HA -0.144 4.528 4.640 0.052 0.000 0.207 66 D C 1.915 178.270 176.300 0.093 0.000 0.970 66 D CA 2.668 56.708 54.000 0.067 0.000 0.853 66 D CB -0.133 40.703 40.800 0.060 0.000 1.007 66 D HN -0.119 8.220 8.370 0.063 0.069 0.469 67 A N 1.016 123.912 122.820 0.126 0.000 1.958 67 A HA -0.290 4.140 4.320 0.183 0.000 0.221 67 A C 2.135 179.834 177.584 0.192 0.000 1.178 67 A CA 2.808 54.952 52.037 0.178 0.000 0.642 67 A CB -0.782 18.347 19.000 0.216 0.000 0.816 67 A HN 0.138 8.356 8.150 0.113 0.000 0.453 68 R N -2.475 118.134 120.500 0.183 0.000 2.133 68 R HA -0.403 4.081 4.340 0.240 0.000 0.247 68 R C 3.092 179.452 176.300 0.101 0.000 1.151 68 R CA 3.678 59.880 56.100 0.169 0.000 0.971 68 R CB -0.081 30.298 30.300 0.132 0.000 0.866 68 R HN -0.445 7.918 8.270 0.165 0.006 0.447 69 E N -0.511 119.725 120.200 0.061 0.000 2.060 69 E HA -0.212 4.135 4.350 -0.004 0.000 0.189 69 E C 2.264 178.849 176.600 -0.025 0.000 0.974 69 E CA 2.450 58.855 56.400 0.008 0.000 0.808 69 E CB 0.024 29.721 29.700 -0.005 0.000 0.768 69 E HN 0.114 8.386 8.360 0.068 0.129 0.453 70 L N 1.246 122.464 121.223 -0.008 0.000 2.187 70 L HA -0.281 3.950 4.340 -0.182 0.000 0.213 70 L C 1.364 178.162 176.870 -0.120 0.000 1.100 70 L CA 2.648 57.433 54.840 -0.092 0.000 0.765 70 L CB -0.264 41.801 42.059 0.010 0.000 0.904 70 L HN -0.360 7.891 8.230 0.035 0.000 0.437 71 S N 0.424 116.178 115.700 0.090 0.000 2.387 71 S HA -0.458 4.280 4.470 0.446 0.000 0.230 71 S C 1.834 176.354 174.600 -0.135 0.000 1.035 71 S CA 4.171 62.504 58.200 0.222 0.000 1.014 71 S CB -0.472 62.978 63.200 0.416 0.000 0.836 71 S HN 0.635 8.902 8.310 0.131 0.122 0.466 72 K N -0.807 119.492 120.400 -0.168 0.000 2.432 72 K HA -0.139 3.991 4.320 -0.317 0.000 0.196 72 K C 0.937 177.362 176.600 -0.291 0.000 1.038 72 K CA 1.695 57.837 56.287 -0.242 0.000 0.986 72 K CB -0.249 32.158 32.500 -0.155 0.000 0.782 72 K HN 0.032 8.063 8.250 -0.100 0.159 0.485 73 T N 0.478 114.816 114.554 -0.359 0.000 2.894 73 T HA -0.103 4.047 4.350 -0.333 0.000 0.258 73 T C 0.881 175.265 174.700 -0.526 0.000 1.043 73 T CA 2.631 64.455 62.100 -0.459 0.000 1.141 73 T CB 0.369 68.907 68.868 -0.550 0.000 0.873 73 T HN -0.317 7.511 8.240 -0.363 0.194 0.449 74 Y N -3.157 117.002 120.300 -0.235 0.000 2.457 74 Y HA -0.087 4.362 4.550 -0.169 0.000 0.292 74 Y C 0.326 176.012 175.900 -0.357 0.000 1.125 74 Y CA 0.539 58.505 58.100 -0.223 0.000 1.254 74 Y CB -0.242 38.131 38.460 -0.145 0.000 1.012 74 Y HN -0.632 7.220 8.280 -0.575 0.083 0.555 75 I N -0.385 119.868 120.570 -0.527 0.000 2.906 75 I HA -0.388 3.333 4.170 -0.959 -0.126 0.302 75 I C -0.344 175.534 176.117 -0.399 0.000 1.220 75 I CA 2.331 63.228 61.300 -0.671 0.000 1.441 75 I CB -0.545 37.062 38.000 -0.654 0.000 1.336 75 I HN -0.249 7.631 8.210 -0.549 0.000 0.565 76 I N 6.687 127.029 120.570 -0.381 0.000 3.718 76 I HA 0.066 4.024 4.170 -0.353 0.000 0.297 76 I C -0.285 175.646 176.117 -0.309 0.000 1.220 76 I CA -0.446 60.616 61.300 -0.396 0.000 1.381 76 I CB 2.181 39.771 38.000 -0.683 0.000 1.238 76 I HN 0.840 8.711 8.210 -0.375 0.114 0.448 77 G N -2.546 106.092 108.800 -0.270 0.000 2.430 77 G HA2 0.151 3.769 3.960 -0.375 0.000 0.300 77 G HA3 0.151 4.138 3.960 -0.191 -0.142 0.300 77 G C -3.175 171.574 174.900 -0.253 0.000 1.330 77 G CA 0.505 45.438 45.100 -0.278 0.000 0.813 77 G HN -0.844 7.292 8.290 -0.257 0.000 0.487 78 E N -0.819 119.156 120.200 -0.376 0.000 2.299 78 E HA 0.290 4.583 4.350 -0.095 0.000 0.260 78 E C -1.885 174.738 176.600 0.039 0.000 0.944 78 E CA -1.790 54.462 56.400 -0.247 0.000 0.815 78 E CB 3.759 33.164 29.700 -0.492 0.000 1.252 78 E HN -0.518 7.533 8.360 -0.515 0.000 0.418 79 L N 1.837 123.145 121.223 0.142 0.000 2.369 79 L HA -0.018 4.441 4.340 0.198 0.000 0.279 79 L C -0.704 176.328 176.870 0.270 0.000 1.108 79 L CA -0.289 54.654 54.840 0.173 0.000 0.852 79 L CB -0.486 41.598 42.059 0.041 0.000 1.169 79 L HN -0.207 8.091 8.230 0.112 0.000 0.452 80 H N 9.160 128.350 119.070 0.200 0.000 3.064 80 H HA -0.044 4.683 4.556 0.284 0.000 0.329 80 H C -0.216 175.135 175.328 0.039 0.000 1.020 80 H CA 1.196 57.345 56.048 0.168 0.000 1.402 80 H CB 1.699 31.543 29.762 0.136 0.000 1.379 80 H HN 0.394 8.815 8.280 0.388 0.091 0.594 81 P HA -0.198 4.140 4.420 -0.138 0.000 0.225 81 P C 0.818 178.068 177.300 -0.082 0.000 1.148 81 P CA 1.865 64.830 63.100 -0.225 0.000 0.779 81 P CB 0.220 31.697 31.700 -0.372 0.000 0.780 82 D N -0.130 120.304 120.400 0.056 0.000 2.157 82 D HA -0.368 4.320 4.640 0.079 0.000 0.197 82 D C 1.851 178.199 176.300 0.079 0.000 0.995 82 D CA 3.277 57.362 54.000 0.142 0.000 0.860 82 D CB -0.250 40.742 40.800 0.318 0.000 1.016 82 D HN -0.668 7.718 8.370 0.110 0.050 0.452 83 D N -0.256 120.203 120.400 0.097 0.000 2.178 83 D HA -0.283 4.383 4.640 0.042 0.000 0.201 83 D C 2.070 178.375 176.300 0.008 0.000 0.980 83 D CA 2.637 56.667 54.000 0.049 0.000 0.842 83 D CB 0.126 40.959 40.800 0.054 0.000 0.948 83 D HN 0.115 8.582 8.370 0.161 0.000 0.472 84 R N -0.710 119.778 120.500 -0.020 0.000 2.134 84 R HA -0.321 3.920 4.340 -0.166 0.000 0.248 84 R C 2.013 178.297 176.300 -0.026 0.000 1.143 84 R CA 3.125 59.177 56.100 -0.080 0.000 0.957 84 R CB -0.198 30.049 30.300 -0.089 0.000 0.867 84 R HN -0.383 7.882 8.270 0.009 0.010 0.441 85 S N -3.345 112.350 115.700 -0.008 0.000 2.419 85 S HA -0.161 4.316 4.470 0.012 0.000 0.233 85 S C 0.897 175.507 174.600 0.015 0.000 1.016 85 S CA 2.098 60.301 58.200 0.006 0.000 0.974 85 S CB 0.136 63.337 63.200 0.001 0.000 0.786 85 S HN -0.443 7.854 8.310 -0.010 0.007 0.492 86 K N 0.183 120.592 120.400 0.015 0.000 1.991 86 K HA -0.123 4.209 4.320 0.020 0.000 0.208 86 K C 1.206 177.821 176.600 0.025 0.000 1.038 86 K CA 1.120 57.419 56.287 0.019 0.000 0.943 86 K CB 0.876 33.388 32.500 0.020 0.000 0.736 86 K HN -0.369 7.727 8.250 0.011 0.161 0.440 87 I N -0.483 120.099 120.570 0.020 0.000 2.840 87 I HA -0.467 3.715 4.170 0.020 0.000 0.126 87 I C -1.053 175.086 176.117 0.036 0.000 0.895 87 I CA 0.762 62.080 61.300 0.030 0.000 2.782 87 I CB -1.876 36.155 38.000 0.052 0.000 0.661 87 I HN 0.245 8.351 8.210 0.009 0.110 0.351 88 A N 3.659 126.495 122.820 0.027 0.000 2.524 88 A HA -0.216 4.118 4.320 0.024 0.000 0.271 88 A C -0.235 177.364 177.584 0.026 0.000 1.097 88 A CA 0.844 52.896 52.037 0.024 0.000 0.791 88 A CB 0.159 19.171 19.000 0.020 0.000 1.028 88 A HN 0.152 8.317 8.150 0.024 0.000 0.518 89 K N 6.790 127.206 120.400 0.027 0.000 2.349 89 K HA 0.210 4.635 4.320 0.040 -0.080 0.289 89 K C -1.485 175.130 176.600 0.024 0.000 1.064 89 K CA -2.670 53.636 56.287 0.031 0.000 0.947 89 K CB 0.247 32.766 32.500 0.032 0.000 1.007 89 K HN -0.004 8.261 8.250 0.026 0.000 0.478 90 P HA 0.037 4.466 4.420 0.015 0.000 0.260 90 P C -0.474 176.835 177.300 0.015 0.000 1.185 90 P CA 0.084 63.194 63.100 0.017 0.000 0.763 90 P CB 0.624 32.334 31.700 0.015 0.000 0.776 91 S N 3.699 119.406 115.700 0.013 0.000 2.803 91 S HA -0.046 4.508 4.470 0.014 -0.076 0.228 91 S C -0.701 173.905 174.600 0.011 0.000 0.953 91 S CA 0.507 58.714 58.200 0.012 0.000 0.983 91 S CB -0.438 62.768 63.200 0.011 0.000 0.784 91 S HN 0.475 8.792 8.310 0.011 0.000 0.498 92 E N -1.944 118.262 120.200 0.010 0.000 1.081 92 E HA 0.336 4.690 4.350 0.007 0.000 0.146 92 E C -1.903 174.699 176.600 0.004 0.000 2.229 92 E CA -0.073 56.331 56.400 0.007 0.000 1.315 92 E CB 0.981 30.685 29.700 0.007 0.000 1.227 92 E HN -0.135 8.082 8.360 0.011 0.150 0.796 93 T N -1.263 113.291 114.554 0.000 0.000 4.293 93 T HA 0.241 4.593 4.350 0.003 0.000 0.201 93 T C -0.949 173.750 174.700 -0.002 0.000 0.848 93 T CA 0.747 62.848 62.100 0.002 0.000 1.494 93 T CB -0.305 68.565 68.868 0.004 0.000 0.788 93 T HN 0.434 9.063 8.240 -0.004 -0.392 0.598 94 L N 0.000 121.219 121.223 -0.007 0.000 2.949 94 L HA 0.000 4.343 4.340 0.004 0.000 0.249 94 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 94 L CB 0.000 42.065 42.059 0.009 0.000 0.961 94 L HN 0.000 8.224 8.230 -0.011 0.000 0.502