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 1clb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGGSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.366 4.320 0.077 0.000 0.000 1 K C 0.000 176.648 176.600 0.079 0.000 0.000 1 K CA 0.000 56.343 56.287 0.094 0.000 0.000 1 K CB 0.000 32.590 32.500 0.151 0.000 0.000 2 S N 0.781 116.531 115.700 0.082 0.000 2.593 2 S HA 0.217 4.721 4.470 0.055 0.000 0.269 2 S C -0.018 174.651 174.600 0.115 0.000 1.334 2 S CA -1.419 56.826 58.200 0.075 0.000 1.015 2 S CB 0.365 63.602 63.200 0.062 0.000 0.912 2 S HN 0.258 8.618 8.310 0.085 0.000 0.541 3 P HA -0.347 4.243 4.420 0.283 0.000 0.218 3 P C 1.280 178.697 177.300 0.195 0.000 1.154 3 P CA 2.837 66.063 63.100 0.210 0.000 0.872 3 P CB -0.139 31.665 31.700 0.173 0.000 0.790 4 E N -2.858 117.406 120.200 0.106 0.000 2.049 4 E HA -0.351 4.008 4.350 0.015 0.000 0.198 4 E C 2.775 179.416 176.600 0.069 0.000 1.007 4 E CA 4.003 60.436 56.400 0.055 0.000 0.809 4 E CB -0.888 28.838 29.700 0.044 0.000 0.749 4 E HN 0.666 9.075 8.360 0.093 0.007 0.450 5 E N -0.792 119.475 120.200 0.112 0.000 2.047 5 E HA -0.228 4.191 4.350 0.114 0.000 0.191 5 E C 2.563 179.299 176.600 0.228 0.000 0.987 5 E CA 2.540 59.026 56.400 0.143 0.000 0.799 5 E CB -0.300 29.486 29.700 0.143 0.000 0.752 5 E HN -0.478 7.855 8.360 0.114 0.095 0.449 6 L N -1.041 120.363 121.223 0.301 0.000 2.042 6 L HA -0.476 4.223 4.340 0.600 0.000 0.210 6 L C 2.186 179.386 176.870 0.549 0.000 1.076 6 L CA 3.477 58.630 54.840 0.522 0.000 0.749 6 L CB -0.678 41.677 42.059 0.494 0.000 0.893 6 L HN 0.513 8.892 8.230 0.248 0.000 0.432 7 K N -0.632 119.850 120.400 0.137 0.000 1.991 7 K HA -0.375 3.307 4.320 -1.063 0.000 0.212 7 K C 2.157 178.731 176.600 -0.043 0.000 1.049 7 K CA 3.849 59.856 56.287 -0.467 0.000 0.932 7 K CB -0.294 31.776 32.500 -0.716 0.000 0.717 7 K HN 0.451 8.685 8.250 0.156 0.111 0.441 8 G N -1.324 107.486 108.800 0.017 0.000 2.553 8 G HA2 -0.367 3.600 3.960 0.013 0.000 0.218 8 G HA3 -0.367 3.625 3.960 0.053 0.000 0.218 8 G C 1.599 176.565 174.900 0.110 0.000 1.195 8 G CA 2.269 47.400 45.100 0.051 0.000 0.779 8 G HN 0.069 8.362 8.290 0.005 0.000 0.577 9 I N 2.498 123.186 120.570 0.197 0.000 2.127 9 I HA -0.569 3.716 4.170 0.192 0.000 0.241 9 I C 1.402 177.669 176.117 0.251 0.000 1.075 9 I CA 3.812 65.263 61.300 0.251 0.000 1.334 9 I CB -0.054 38.164 38.000 0.363 0.000 1.040 9 I HN 0.190 8.426 8.210 0.221 0.106 0.405 10 F N 0.250 120.237 119.950 0.062 0.000 2.043 10 F HA -0.615 3.690 4.527 -0.370 0.000 0.297 10 F C 1.614 177.409 175.800 -0.009 0.000 1.118 10 F CA 4.006 61.936 58.000 -0.116 0.000 1.202 10 F CB 0.121 39.139 39.000 0.029 0.000 0.965 10 F HN 0.121 8.584 8.300 0.458 0.112 0.482 11 E N -0.720 119.539 120.200 0.099 0.000 2.118 11 E HA -0.498 3.776 4.350 -0.126 0.000 0.195 11 E C 2.343 178.872 176.600 -0.118 0.000 0.992 11 E CA 2.890 59.272 56.400 -0.031 0.000 0.804 11 E CB -0.407 29.321 29.700 0.046 0.000 0.741 11 E HN 0.390 8.911 8.360 0.269 0.000 0.458 12 K N -0.849 119.497 120.400 -0.091 0.000 2.089 12 K HA -0.294 3.903 4.320 -0.204 0.000 0.210 12 K C 1.855 178.218 176.600 -0.396 0.000 1.048 12 K CA 3.091 59.242 56.287 -0.227 0.000 0.926 12 K CB -0.127 32.231 32.500 -0.236 0.000 0.714 12 K HN 0.040 8.205 8.250 -0.008 0.080 0.448 13 Y N -4.232 115.936 120.300 -0.220 0.000 2.389 13 Y HA -0.104 4.346 4.550 -0.166 0.000 0.292 13 Y C 1.088 176.817 175.900 -0.286 0.000 1.117 13 Y CA 1.399 59.359 58.100 -0.232 0.000 1.195 13 Y CB 0.761 39.079 38.460 -0.237 0.000 1.076 13 Y HN -0.655 7.513 8.280 0.000 0.112 0.548 14 A N -2.177 120.451 122.820 -0.321 0.000 2.014 14 A HA -0.096 4.051 4.320 -0.289 0.000 0.218 14 A C 0.181 177.657 177.584 -0.180 0.000 1.163 14 A CA 1.093 52.911 52.037 -0.365 0.000 0.652 14 A CB 0.520 19.065 19.000 -0.757 0.000 0.808 14 A HN 0.140 7.923 8.150 -0.431 0.109 0.449 15 A N -2.702 120.027 122.820 -0.152 0.000 3.051 15 A HA -0.039 4.359 4.320 -0.065 -0.117 0.257 15 A C -0.902 176.631 177.584 -0.085 0.000 1.785 15 A CA -0.035 51.946 52.037 -0.094 0.000 1.420 15 A CB -1.810 17.138 19.000 -0.086 0.000 1.063 15 A HN -0.136 7.781 8.150 -0.183 0.124 0.630 16 K N 0.998 121.356 120.400 -0.070 0.000 3.946 16 K HA 0.192 4.476 4.320 -0.059 0.000 0.173 16 K C -0.231 176.348 176.600 -0.035 0.000 1.146 16 K CA -0.281 55.973 56.287 -0.054 0.000 1.694 16 K CB 0.569 33.039 32.500 -0.050 0.000 2.333 16 K HN 0.081 8.215 8.250 -0.069 0.074 0.498 17 E N -1.572 118.614 120.200 -0.024 0.000 2.460 17 E HA 0.139 4.483 4.350 -0.011 0.000 0.277 17 E C 0.751 177.349 176.600 -0.003 0.000 1.010 17 E CA -0.851 55.541 56.400 -0.013 0.000 0.838 17 E CB 2.255 31.947 29.700 -0.013 0.000 1.448 17 E HN -0.343 8.002 8.360 -0.024 0.000 0.462 18 G N 2.770 111.572 108.800 0.003 0.000 4.148 18 G HA2 -0.332 3.635 3.960 0.011 0.000 0.221 18 G HA3 -0.332 3.635 3.960 0.011 0.000 0.221 18 G C -1.117 173.796 174.900 0.022 0.000 1.373 18 G CA 0.885 45.992 45.100 0.011 0.000 0.940 18 G HN 0.253 8.544 8.290 0.001 0.000 0.610 19 D N 1.314 121.730 120.400 0.026 0.000 2.855 19 D HA 0.406 5.071 4.640 0.042 0.000 0.241 19 D C -2.076 174.243 176.300 0.033 0.000 1.277 19 D CA -2.479 51.546 54.000 0.042 0.000 0.918 19 D CB 1.693 42.533 40.800 0.065 0.000 1.462 19 D HN -0.294 8.020 8.370 0.017 0.066 0.559 20 P HA 0.192 4.718 4.420 -0.014 -0.114 0.241 20 P C -0.921 176.401 177.300 0.036 0.000 1.191 20 P CA 0.622 63.731 63.100 0.014 0.000 0.771 20 P CB 0.774 32.483 31.700 0.015 0.000 0.929 21 N N -1.768 117.001 118.700 0.115 0.000 2.451 21 N HA 0.240 5.168 4.740 0.313 0.000 0.271 21 N C -2.170 173.595 175.510 0.426 0.000 1.410 21 N CA -0.417 52.810 53.050 0.296 0.000 0.884 21 N CB 2.234 40.892 38.487 0.286 0.000 1.332 21 N HN 0.219 8.991 8.380 0.111 -0.325 0.498 22 Q N -1.530 118.403 119.800 0.223 0.000 2.285 22 Q HA 0.401 5.229 4.340 0.538 -0.165 0.269 22 Q C -2.094 173.947 176.000 0.068 0.000 1.030 22 Q CA -1.119 54.846 55.803 0.271 0.000 0.788 22 Q CB 4.316 33.179 28.738 0.209 0.000 1.266 22 Q HN -0.706 7.611 8.270 0.078 0.000 0.438 23 L N 4.372 125.633 121.223 0.063 0.000 2.315 23 L HA 0.218 4.500 4.340 -0.097 0.000 0.283 23 L C -0.168 176.790 176.870 0.147 0.000 1.089 23 L CA -0.190 54.648 54.840 -0.003 0.000 0.833 23 L CB -0.229 41.817 42.059 -0.021 0.000 1.170 23 L HN 0.822 9.121 8.230 0.279 0.098 0.442 24 S N 5.043 120.795 115.700 0.088 0.000 2.598 24 S HA 0.012 4.560 4.470 0.130 0.000 0.256 24 S C 1.513 176.163 174.600 0.084 0.000 1.350 24 S CA 0.138 58.386 58.200 0.080 0.000 0.984 24 S CB 1.262 64.461 63.200 -0.001 0.000 0.930 24 S HN 0.440 8.768 8.310 0.029 0.000 0.577 25 K N 0.385 120.677 120.400 -0.179 0.000 2.074 25 K HA -0.389 3.912 4.320 -0.033 0.000 0.209 25 K C 2.192 178.752 176.600 -0.068 0.000 1.048 25 K CA 3.372 59.486 56.287 -0.289 0.000 0.926 25 K CB -0.977 31.086 32.500 -0.728 0.000 0.713 25 K HN 0.563 8.618 8.250 -0.324 0.000 0.444 26 E N 1.102 121.256 120.200 -0.077 0.000 2.038 26 E HA -0.302 4.029 4.350 -0.032 0.000 0.195 26 E C 2.692 179.295 176.600 0.004 0.000 1.000 26 E CA 3.503 59.884 56.400 -0.032 0.000 0.803 26 E CB -1.103 28.576 29.700 -0.036 0.000 0.750 26 E HN -0.044 8.242 8.360 -0.114 0.005 0.448 27 E N -0.153 120.054 120.200 0.012 0.000 2.150 27 E HA -0.214 4.167 4.350 0.052 0.000 0.193 27 E C 2.605 179.210 176.600 0.008 0.000 0.985 27 E CA 2.489 58.904 56.400 0.025 0.000 0.814 27 E CB -0.406 29.294 29.700 -0.000 0.000 0.752 27 E HN -0.118 8.244 8.360 0.002 0.000 0.466 28 L N 0.893 122.147 121.223 0.051 0.000 1.994 28 L HA -0.310 4.053 4.340 0.038 0.000 0.208 28 L C 1.415 178.319 176.870 0.056 0.000 1.071 28 L CA 3.299 58.192 54.840 0.089 0.000 0.745 28 L CB -0.562 41.643 42.059 0.244 0.000 0.892 28 L HN 0.562 8.731 8.230 0.081 0.110 0.431 29 K N -0.366 120.070 120.400 0.061 0.000 2.020 29 K HA -0.374 3.981 4.320 0.058 0.000 0.212 29 K C 2.394 178.991 176.600 -0.005 0.000 1.050 29 K CA 3.195 59.505 56.287 0.038 0.000 0.929 29 K CB -0.351 32.167 32.500 0.030 0.000 0.714 29 K HN -0.049 8.134 8.250 0.069 0.108 0.443 30 L N -0.402 120.814 121.223 -0.011 0.000 2.012 30 L HA -0.314 4.031 4.340 0.008 0.000 0.210 30 L C 1.988 178.731 176.870 -0.211 0.000 1.073 30 L CA 3.204 58.038 54.840 -0.010 0.000 0.748 30 L CB -0.454 41.666 42.059 0.102 0.000 0.891 30 L HN 0.200 8.327 8.230 0.010 0.109 0.431 31 L N -1.261 119.679 121.223 -0.472 0.000 1.990 31 L HA -0.489 2.406 4.340 -2.408 0.000 0.213 31 L C 1.668 178.281 176.870 -0.429 0.000 1.072 31 L CA 3.673 57.889 54.840 -1.040 0.000 0.755 31 L CB -0.243 41.389 42.059 -0.712 0.000 0.889 31 L HN 0.270 8.238 8.230 -0.248 0.114 0.432 32 L N -1.683 119.496 121.223 -0.074 0.000 1.989 32 L HA -0.460 4.106 4.340 0.376 0.000 0.211 32 L C 2.097 178.995 176.870 0.048 0.000 1.071 32 L CA 3.751 58.671 54.840 0.133 0.000 0.749 32 L CB -0.363 41.778 42.059 0.137 0.000 0.890 32 L HN 0.293 8.484 8.230 -0.064 0.000 0.431 33 Q N -1.805 117.989 119.800 -0.010 0.000 2.050 33 Q HA -0.293 4.061 4.340 0.023 0.000 0.202 33 Q C 1.949 177.924 176.000 -0.042 0.000 0.980 33 Q CA 3.205 59.004 55.803 -0.006 0.000 0.840 33 Q CB 0.016 28.755 28.738 0.001 0.000 0.898 33 Q HN 0.431 8.582 8.270 -0.020 0.107 0.424 34 T N -0.566 113.928 114.554 -0.100 0.000 2.814 34 T HA -0.155 4.180 4.350 -0.025 0.000 0.254 34 T C 1.101 175.705 174.700 -0.160 0.000 1.037 34 T CA 3.315 65.373 62.100 -0.071 0.000 1.143 34 T CB 0.347 69.246 68.868 0.052 0.000 0.866 34 T HN -0.020 8.021 8.240 -0.150 0.109 0.431 35 E N -1.151 118.815 120.200 -0.389 0.000 2.250 35 E HA -0.042 4.056 4.350 -0.419 0.000 0.192 35 E C -0.445 175.633 176.600 -0.870 0.000 0.986 35 E CA 1.274 57.253 56.400 -0.701 0.000 0.849 35 E CB 1.421 30.490 29.700 -1.052 0.000 0.797 35 E HN 0.005 7.966 8.360 -0.483 0.109 0.482 36 F N -3.912 116.031 119.950 -0.011 0.000 2.623 36 F HA 0.516 5.061 4.527 0.030 0.000 0.361 36 F C -1.365 174.442 175.800 0.012 0.000 1.469 36 F CA -3.438 54.573 58.000 0.018 0.000 1.126 36 F CB -0.375 38.649 39.000 0.041 0.000 1.221 36 F HN -0.363 7.707 8.300 -0.212 0.103 0.536 37 P HA -0.250 4.211 4.420 0.069 0.000 0.218 37 P C 1.124 178.474 177.300 0.084 0.000 1.149 37 P CA 2.397 65.540 63.100 0.072 0.000 0.817 37 P CB -0.051 31.670 31.700 0.034 0.000 0.785 38 S N -1.492 114.268 115.700 0.099 0.000 2.442 38 S HA -0.160 4.348 4.470 0.063 0.000 0.236 38 S C 0.347 174.998 174.600 0.086 0.000 1.007 38 S CA 2.410 60.662 58.200 0.087 0.000 0.965 38 S CB -0.412 62.846 63.200 0.096 0.000 0.773 38 S HN 0.313 8.672 8.310 0.115 0.020 0.504 39 L N -0.236 121.058 121.223 0.118 0.000 3.083 39 L HA 0.289 4.657 4.340 0.046 0.000 0.286 39 L C -1.313 175.605 176.870 0.080 0.000 1.307 39 L CA -1.648 53.239 54.840 0.079 0.000 0.897 39 L CB 0.480 42.570 42.059 0.051 0.000 1.306 39 L HN -0.338 7.807 8.230 0.171 0.187 0.569 40 L N 3.713 124.981 121.223 0.074 0.000 2.679 40 L HA -0.070 4.318 4.340 0.079 0.000 0.241 40 L C -0.195 176.700 176.870 0.041 0.000 1.441 40 L CA 0.016 54.894 54.840 0.063 0.000 1.181 40 L CB -2.123 39.969 42.059 0.054 0.000 1.451 40 L HN -0.293 7.980 8.230 0.071 0.000 0.446 41 K N 2.355 122.773 120.400 0.030 0.000 2.715 41 K HA -0.045 4.281 4.320 0.010 0.000 0.248 41 K C -0.170 176.440 176.600 0.017 0.000 1.276 41 K CA -1.002 55.291 56.287 0.011 0.000 1.209 41 K CB -2.662 29.830 32.500 -0.013 0.000 1.509 41 K HN 0.033 8.239 8.250 0.032 0.063 0.261 42 G N -0.285 108.531 108.800 0.027 0.000 3.414 42 G HA2 0.542 4.520 3.960 0.030 0.000 0.189 42 G HA3 0.542 4.527 3.960 0.042 0.000 0.189 42 G C -1.590 173.325 174.900 0.025 0.000 1.329 42 G CA -0.824 44.295 45.100 0.032 0.000 0.851 42 G HN -0.249 7.984 8.290 0.029 0.075 0.671 43 G N -1.020 107.797 108.800 0.028 0.000 3.000 43 G HA2 0.157 4.128 3.960 0.018 0.000 0.170 43 G HA3 0.157 4.130 3.960 0.021 0.000 0.170 43 G C -0.415 174.499 174.900 0.023 0.000 1.160 43 G CA 0.430 45.543 45.100 0.022 0.000 0.945 43 G HN 0.223 8.533 8.290 0.034 0.000 0.593 44 S N 0.681 116.393 115.700 0.021 0.000 2.930 44 S HA 0.155 4.636 4.470 0.019 0.000 0.257 44 S C -0.864 173.749 174.600 0.022 0.000 1.208 44 S CA 0.562 58.773 58.200 0.019 0.000 1.233 44 S CB -0.792 62.418 63.200 0.015 0.000 0.900 44 S HN 0.107 8.428 8.310 0.019 0.000 0.472 45 T N -0.042 114.529 114.554 0.028 0.000 2.588 45 T HA -0.096 4.273 4.350 0.031 0.000 0.244 45 T C -2.592 172.136 174.700 0.047 0.000 2.034 45 T CA 0.786 62.906 62.100 0.034 0.000 0.976 45 T CB -0.025 68.863 68.868 0.033 0.000 2.274 45 T HN -0.311 7.825 8.240 0.030 0.121 0.417 46 L N -3.437 117.824 121.223 0.063 0.000 3.333 46 L HA 0.666 5.052 4.340 0.078 0.000 0.299 46 L C -0.265 176.686 176.870 0.134 0.000 1.256 46 L CA -0.305 54.590 54.840 0.092 0.000 1.037 46 L CB 0.449 42.570 42.059 0.103 0.000 1.423 46 L HN 0.180 8.445 8.230 0.058 0.000 0.605 47 D N 3.208 123.672 120.400 0.106 0.000 2.092 47 D HA -0.381 4.361 4.640 0.170 0.000 0.193 47 D C 1.435 177.827 176.300 0.152 0.000 0.994 47 D CA 4.608 58.686 54.000 0.131 0.000 0.828 47 D CB -0.441 40.403 40.800 0.073 0.000 0.963 47 D HN 0.297 8.711 8.370 0.073 0.000 0.450 48 E N -0.540 119.716 120.200 0.093 0.000 2.058 48 E HA -0.215 4.176 4.350 0.067 0.000 0.194 48 E C 2.510 179.145 176.600 0.058 0.000 0.997 48 E CA 2.361 58.801 56.400 0.067 0.000 0.801 48 E CB -0.912 28.812 29.700 0.041 0.000 0.746 48 E HN 0.310 8.714 8.360 0.074 0.000 0.450 49 L N -0.250 121.010 121.223 0.061 0.000 1.990 49 L HA -0.308 4.033 4.340 0.001 0.000 0.213 49 L C 1.644 178.515 176.870 0.001 0.000 1.072 49 L CA 2.817 57.676 54.840 0.032 0.000 0.755 49 L CB -0.627 41.462 42.059 0.050 0.000 0.889 49 L HN -0.393 7.880 8.230 0.072 0.000 0.432 50 F N 0.317 120.283 119.950 0.026 0.000 2.065 50 F HA -0.567 3.986 4.527 0.043 0.000 0.298 50 F C 1.505 177.321 175.800 0.027 0.000 1.112 50 F CA 4.327 62.346 58.000 0.033 0.000 1.212 50 F CB -0.066 38.953 39.000 0.032 0.000 0.975 50 F HN 0.440 8.707 8.300 0.238 0.175 0.476 51 E N -2.455 117.800 120.200 0.091 0.000 2.085 51 E HA -0.413 3.988 4.350 0.084 0.000 0.194 51 E C 2.286 178.849 176.600 -0.062 0.000 0.994 51 E CA 2.607 59.037 56.400 0.049 0.000 0.801 51 E CB -0.783 28.976 29.700 0.098 0.000 0.743 51 E HN 0.070 8.561 8.360 0.219 0.000 0.453 52 E N -0.748 119.414 120.200 -0.064 0.000 2.085 52 E HA -0.250 4.068 4.350 -0.053 0.000 0.194 52 E C 2.671 179.196 176.600 -0.126 0.000 0.994 52 E CA 2.547 58.903 56.400 -0.074 0.000 0.801 52 E CB 0.243 29.912 29.700 -0.053 0.000 0.743 52 E HN -0.180 7.983 8.360 -0.032 0.178 0.453 53 L N -1.951 119.147 121.223 -0.208 0.000 2.023 53 L HA -0.217 4.025 4.340 -0.163 0.000 0.205 53 L C 1.419 178.136 176.870 -0.255 0.000 1.073 53 L CA 2.557 57.255 54.840 -0.235 0.000 0.745 53 L CB 0.514 42.403 42.059 -0.283 0.000 0.900 53 L HN 0.137 8.129 8.230 -0.240 0.094 0.435 54 D N -1.932 118.231 120.400 -0.394 0.000 2.671 54 D HA -0.030 4.773 4.640 -0.208 -0.289 0.228 54 D C -0.398 175.838 176.300 -0.106 0.000 1.102 54 D CA 0.225 54.058 54.000 -0.278 0.000 1.044 54 D CB -1.393 39.170 40.800 -0.394 0.000 1.113 54 D HN 0.005 8.015 8.370 -0.600 0.000 0.480 55 K N 2.332 122.682 120.400 -0.083 0.000 2.814 55 K HA 0.134 4.441 4.320 -0.022 0.000 0.213 55 K C -0.945 175.638 176.600 -0.027 0.000 1.113 55 K CA -0.644 55.619 56.287 -0.041 0.000 1.145 55 K CB -0.717 31.757 32.500 -0.044 0.000 0.948 55 K HN 0.165 8.281 8.250 -0.104 0.071 0.464 56 N N -0.676 118.014 118.700 -0.017 0.000 2.572 56 N HA -0.033 4.708 4.740 0.002 0.000 0.336 56 N C 0.949 176.474 175.510 0.024 0.000 0.585 56 N CA 1.458 54.507 53.050 -0.003 0.000 1.330 56 N CB 1.055 39.530 38.487 -0.020 0.000 1.836 56 N HN -0.633 7.816 8.380 -0.018 -0.080 1.694 57 G N 0.585 109.405 108.800 0.033 0.000 3.318 57 G HA2 -0.082 3.992 3.960 0.080 0.000 0.230 57 G HA3 -0.082 4.066 3.960 0.099 -0.128 0.230 57 G C -0.794 174.174 174.900 0.114 0.000 1.317 57 G CA -0.253 44.896 45.100 0.082 0.000 1.197 57 G HN -0.098 8.481 8.290 0.003 -0.287 0.514 58 D N -0.588 119.869 120.400 0.095 0.000 2.802 58 D HA -0.418 4.275 4.640 0.089 0.000 0.229 58 D C 0.142 176.528 176.300 0.142 0.000 1.203 58 D CA 0.763 54.823 54.000 0.101 0.000 0.712 58 D CB -1.379 39.467 40.800 0.078 0.000 0.973 58 D HN -0.250 8.044 8.370 0.069 0.117 0.407 59 G N -1.832 107.096 108.800 0.214 0.000 2.155 59 G HA2 -0.417 3.895 3.960 0.431 0.000 0.257 59 G HA3 -0.417 3.641 3.960 0.163 0.000 0.257 59 G C -0.739 174.394 174.900 0.389 0.000 0.983 59 G CA 0.447 45.722 45.100 0.292 0.000 0.676 59 G HN 0.031 8.847 8.290 0.206 -0.402 0.528 60 E N -2.271 118.176 120.200 0.411 0.000 2.433 60 E HA 0.481 5.233 4.350 0.572 -0.059 0.264 60 E C -1.777 175.009 176.600 0.309 0.000 0.960 60 E CA -1.950 54.700 56.400 0.417 0.000 0.866 60 E CB 4.612 34.451 29.700 0.232 0.000 1.615 60 E HN -0.167 8.174 8.360 0.294 0.195 0.442 61 V N 1.145 121.230 119.914 0.285 0.000 2.349 61 V HA 0.291 4.639 4.120 0.118 -0.157 0.284 61 V C -0.722 175.597 176.094 0.375 0.000 1.014 61 V CA -2.038 60.405 62.300 0.238 0.000 0.826 61 V CB 0.709 32.687 31.823 0.258 0.000 1.009 61 V HN 0.641 8.898 8.190 0.317 0.124 0.431 62 S N 8.449 124.303 115.700 0.257 0.000 2.596 62 S HA 0.207 5.089 4.470 0.436 -0.150 0.260 62 S C 1.282 175.908 174.600 0.043 0.000 1.336 62 S CA 0.378 58.730 58.200 0.254 0.000 0.993 62 S CB 0.896 64.169 63.200 0.122 0.000 0.923 62 S HN 0.178 8.579 8.310 0.152 0.000 0.567 63 F N 3.418 123.096 119.950 -0.453 0.000 2.095 63 F HA -0.430 2.778 4.527 -2.198 0.000 0.298 63 F C 1.009 176.580 175.800 -0.381 0.000 1.104 63 F CA 3.816 61.187 58.000 -1.049 0.000 1.232 63 F CB 0.068 38.559 39.000 -0.848 0.000 0.987 63 F HN 0.426 8.741 8.300 0.025 0.000 0.475 64 E N 0.296 120.160 120.200 -0.561 0.000 2.049 64 E HA -0.535 3.372 4.350 -0.738 0.000 0.198 64 E C 1.764 178.129 176.600 -0.392 0.000 1.007 64 E CA 4.170 60.263 56.400 -0.512 0.000 0.809 64 E CB -1.131 28.426 29.700 -0.240 0.000 0.749 64 E HN 0.317 8.525 8.360 -0.253 0.000 0.450 65 E N -0.154 119.917 120.200 -0.215 0.000 2.085 65 E HA -0.333 3.926 4.350 -0.152 0.000 0.194 65 E C 2.042 178.572 176.600 -0.117 0.000 0.994 65 E CA 3.020 59.342 56.400 -0.130 0.000 0.801 65 E CB -0.249 29.425 29.700 -0.043 0.000 0.743 65 E HN -0.106 8.157 8.360 -0.161 0.000 0.453 66 F N 0.808 120.648 119.950 -0.184 0.000 2.102 66 F HA -0.385 4.134 4.527 -0.014 0.000 0.298 66 F C 1.500 177.173 175.800 -0.211 0.000 1.105 66 F CA 3.198 61.143 58.000 -0.091 0.000 1.239 66 F CB 0.059 39.144 39.000 0.143 0.000 0.991 66 F HN 0.319 8.639 8.300 0.033 0.000 0.474 67 Q N -0.235 119.130 119.800 -0.724 0.000 2.096 67 Q HA -0.407 3.436 4.340 -0.829 0.000 0.204 67 Q C 2.404 178.081 176.000 -0.538 0.000 0.982 67 Q CA 3.709 59.063 55.803 -0.748 0.000 0.850 67 Q CB -0.006 28.228 28.738 -0.840 0.000 0.901 67 Q HN 0.363 8.037 8.270 -0.693 0.179 0.422 68 V N 0.589 120.252 119.914 -0.419 0.000 2.287 68 V HA -0.490 3.473 4.120 -0.262 0.000 0.248 68 V C 1.907 177.828 176.094 -0.288 0.000 1.053 68 V CA 4.451 66.575 62.300 -0.294 0.000 1.027 68 V CB -0.488 31.200 31.823 -0.226 0.000 0.646 68 V HN 0.304 8.130 8.190 -0.429 0.107 0.447 69 L N 0.547 121.583 121.223 -0.313 0.000 1.990 69 L HA -0.429 3.792 4.340 -0.198 0.000 0.213 69 L C 1.518 178.173 176.870 -0.358 0.000 1.072 69 L CA 3.635 58.307 54.840 -0.278 0.000 0.755 69 L CB -0.605 41.338 42.059 -0.194 0.000 0.889 69 L HN 0.081 7.943 8.230 -0.315 0.179 0.432 70 V N -0.546 119.024 119.914 -0.573 0.000 2.332 70 V HA -0.619 3.210 4.120 -0.485 0.000 0.248 70 V C 2.167 178.065 176.094 -0.328 0.000 1.055 70 V CA 4.949 66.935 62.300 -0.523 0.000 1.038 70 V CB -0.732 30.688 31.823 -0.671 0.000 0.651 70 V HN 0.306 8.010 8.190 -0.809 0.000 0.450 71 K N -0.410 119.813 120.400 -0.294 0.000 2.020 71 K HA -0.395 3.819 4.320 -0.177 0.000 0.212 71 K C 1.937 178.438 176.600 -0.165 0.000 1.050 71 K CA 3.251 59.416 56.287 -0.202 0.000 0.929 71 K CB -0.444 31.941 32.500 -0.191 0.000 0.714 71 K HN 0.209 8.071 8.250 -0.354 0.175 0.443 72 K N -0.764 119.535 120.400 -0.169 0.000 2.009 72 K HA -0.270 3.984 4.320 -0.109 0.000 0.210 72 K C 2.176 178.704 176.600 -0.120 0.000 1.049 72 K CA 3.045 59.254 56.287 -0.130 0.000 0.929 72 K CB -0.053 32.372 32.500 -0.125 0.000 0.714 72 K HN -0.349 7.716 8.250 -0.200 0.065 0.440 73 I N -1.778 118.704 120.570 -0.147 0.000 2.151 73 I HA -0.480 3.630 4.170 -0.100 0.000 0.243 73 I C 1.788 177.838 176.117 -0.111 0.000 1.080 73 I CA 3.238 64.460 61.300 -0.131 0.000 1.339 73 I CB 0.203 38.095 38.000 -0.181 0.000 1.039 73 I HN 0.085 8.184 8.210 -0.185 0.000 0.409 74 S N -1.382 114.242 115.700 -0.127 0.000 2.356 74 S HA -0.233 4.186 4.470 -0.084 0.000 0.223 74 S C 0.658 175.214 174.600 -0.073 0.000 1.032 74 S CA 2.410 60.552 58.200 -0.097 0.000 1.005 74 S CB 0.226 63.364 63.200 -0.104 0.000 0.867 74 S HN -0.119 7.985 8.310 -0.163 0.108 0.449 75 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 75 Q HA 0.000 4.309 4.340 -0.052 0.000 0.214 75 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 75 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 75 Q HN 0.000 8.106 8.270 -0.096 0.106 0.481