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 1bod_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKSPEELKGI FEKYXDKEGD GXQLSKEELK LLLQTEFPSL LKGMSTLDEL DATA SEQUENCE FEELDKNGDG EVSFEEFQVL VKKISQ 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 0 M HA 0.000 4.503 4.480 0.039 0.000 0.000 0 M C 0.000 176.321 176.300 0.034 0.000 0.000 0 M CA 0.000 55.321 55.300 0.034 0.000 0.000 0 M CB 0.000 32.622 32.600 0.036 0.000 0.000 1 K N 1.153 121.578 120.400 0.041 0.000 1.980 1 K HA 0.081 4.420 4.320 0.031 0.000 0.208 1 K C -0.537 176.087 176.600 0.039 0.000 1.043 1 K CA 1.354 57.663 56.287 0.038 0.000 0.938 1 K CB 0.560 33.085 32.500 0.041 0.000 0.724 1 K HN 0.130 8.409 8.250 0.048 0.000 0.438 2 S N -2.778 112.951 115.700 0.050 0.000 2.540 2 S HA 0.316 4.811 4.470 0.042 0.000 0.275 2 S C -2.027 172.610 174.600 0.061 0.000 1.123 2 S CA -2.100 56.130 58.200 0.050 0.000 0.907 2 S CB 2.361 65.592 63.200 0.052 0.000 1.081 2 S HN -0.549 7.796 8.310 0.058 0.000 0.476 3 P HA -0.047 4.405 4.420 0.053 0.000 0.217 3 P C 0.635 177.984 177.300 0.083 0.000 1.150 3 P CA 1.613 64.747 63.100 0.057 0.000 0.832 3 P CB 0.262 31.987 31.700 0.043 0.000 0.787 4 E N -2.645 117.607 120.200 0.087 0.000 2.365 4 E HA -0.028 4.408 4.350 0.143 0.000 0.188 4 E C 0.571 177.255 176.600 0.140 0.000 1.102 4 E CA 0.131 56.601 56.400 0.118 0.000 0.927 4 E CB -1.300 28.456 29.700 0.092 0.000 1.073 4 E HN 0.272 8.675 8.360 0.071 0.000 0.467 5 E N -0.952 119.331 120.200 0.139 0.000 2.515 5 E HA -0.209 4.218 4.350 0.128 0.000 0.201 5 E C 0.076 176.820 176.600 0.239 0.000 1.071 5 E CA 1.733 58.227 56.400 0.156 0.000 0.880 5 E CB -0.601 29.183 29.700 0.139 0.000 0.828 5 E HN -0.676 7.643 8.360 0.121 0.113 0.540 6 L N -3.014 118.388 121.223 0.299 0.000 2.127 6 L HA -0.012 4.638 4.340 0.517 0.000 0.203 6 L C 1.642 178.848 176.870 0.560 0.000 1.080 6 L CA 1.788 56.920 54.840 0.487 0.000 0.768 6 L CB -1.213 41.131 42.059 0.474 0.000 0.924 6 L HN -0.488 7.803 8.230 0.253 0.091 0.444 7 K N 0.087 120.729 120.400 0.402 0.000 2.160 7 K HA -0.259 3.735 4.320 -0.544 0.000 0.206 7 K C 1.321 177.912 176.600 -0.016 0.000 1.047 7 K CA 1.969 58.245 56.287 -0.018 0.000 0.930 7 K CB -0.638 31.844 32.500 -0.031 0.000 0.720 7 K HN -0.703 7.765 8.250 0.365 0.000 0.450 8 G N -0.947 107.917 108.800 0.106 0.000 2.985 8 G HA2 -0.034 3.946 3.960 0.033 0.000 0.282 8 G HA3 -0.034 3.976 3.960 0.083 0.000 0.282 8 G C -1.219 173.767 174.900 0.144 0.000 0.791 8 G CA 0.116 45.267 45.100 0.085 0.000 1.934 8 G HN -0.428 7.932 8.290 0.157 0.025 0.563 9 I N 1.411 122.075 120.570 0.157 0.000 2.422 9 I HA -0.118 4.190 4.170 0.229 0.000 0.256 9 I C -1.092 175.190 176.117 0.276 0.000 0.918 9 I CA 1.053 62.505 61.300 0.253 0.000 2.023 9 I CB -0.299 37.908 38.000 0.346 0.000 2.143 9 I HN -0.364 7.863 8.210 0.090 0.038 0.349 10 F N 3.160 123.142 119.950 0.054 0.000 2.024 10 F HA -0.614 3.844 4.527 -0.117 0.000 0.296 10 F C 1.154 176.904 175.800 -0.084 0.000 1.137 10 F CA 5.050 62.957 58.000 -0.155 0.000 1.200 10 F CB 0.239 38.939 39.000 -0.499 0.000 0.954 10 F HN -0.341 8.198 8.300 0.399 0.000 0.497 11 E N -4.098 116.203 120.200 0.168 0.000 2.164 11 E HA -0.534 3.900 4.350 0.140 0.000 0.206 11 E C 2.569 179.120 176.600 -0.080 0.000 1.032 11 E CA 2.922 59.339 56.400 0.029 0.000 0.832 11 E CB -0.621 29.023 29.700 -0.092 0.000 0.742 11 E HN 0.415 8.847 8.360 0.120 0.000 0.460 12 K N 0.367 120.732 120.400 -0.058 0.000 2.057 12 K HA -0.232 4.015 4.320 -0.123 0.000 0.207 12 K C 0.552 177.022 176.600 -0.217 0.000 1.049 12 K CA 1.564 57.778 56.287 -0.123 0.000 0.931 12 K CB -0.345 32.087 32.500 -0.112 0.000 0.714 12 K HN -0.597 7.556 8.250 -0.003 0.096 0.440 16 K N 0.551 120.882 120.400 -0.116 0.000 3.025 16 K HA -0.017 4.249 4.320 -0.089 0.000 0.260 16 K C -0.427 176.138 176.600 -0.058 0.000 1.023 16 K CA 1.009 57.239 56.287 -0.094 0.000 1.194 16 K CB -0.721 31.707 32.500 -0.119 0.000 1.094 16 K HN -0.034 8.150 8.250 -0.129 -0.010 0.460 17 E N -0.236 119.939 120.200 -0.042 0.000 2.399 17 E HA 0.044 4.381 4.350 -0.022 0.000 0.206 17 E C 0.120 176.715 176.600 -0.008 0.000 0.812 17 E CA -0.184 56.205 56.400 -0.020 0.000 1.138 17 E CB 1.428 31.123 29.700 -0.008 0.000 1.140 17 E HN -0.244 7.987 8.360 -0.047 0.102 0.536 18 G N 0.220 109.018 108.800 -0.003 0.000 2.288 18 G HA2 -0.283 3.682 3.960 0.008 0.000 0.205 18 G HA3 -0.283 3.679 3.960 0.004 0.000 0.205 18 G C -0.489 174.427 174.900 0.027 0.000 1.071 18 G CA 0.203 45.308 45.100 0.009 0.000 0.788 18 G HN -0.131 8.154 8.290 -0.008 0.000 0.491 19 D N -1.173 119.254 120.400 0.044 0.000 2.520 19 D HA 0.232 4.904 4.640 0.053 0.000 0.223 19 D C -0.114 176.242 176.300 0.093 0.000 1.186 19 D CA -0.453 53.586 54.000 0.064 0.000 0.821 19 D CB 1.041 41.883 40.800 0.070 0.000 1.072 19 D HN -0.386 8.162 8.370 0.043 -0.151 0.518 23 L N -0.071 121.364 121.223 0.353 0.000 2.362 23 L HA 0.334 4.741 4.340 0.111 0.000 0.275 23 L C -0.449 176.654 176.870 0.387 0.000 0.998 23 L CA -0.580 54.407 54.840 0.246 0.000 0.820 23 L CB 2.200 44.388 42.059 0.215 0.000 1.270 23 L HN 0.173 8.564 8.230 0.480 0.127 0.415 24 S N 1.405 117.207 115.700 0.170 0.000 2.603 24 S HA 0.045 4.619 4.470 0.173 0.000 0.268 24 S C 1.287 175.693 174.600 -0.323 0.000 1.317 24 S CA -1.274 56.932 58.200 0.009 0.000 1.012 24 S CB 1.444 64.621 63.200 -0.038 0.000 0.926 24 S HN 0.457 8.823 8.310 0.094 0.000 0.539 25 K N 4.035 123.816 120.400 -1.032 0.000 2.362 25 K HA -0.405 3.432 4.320 -0.806 0.000 0.202 25 K C 1.954 178.389 176.600 -0.276 0.000 1.045 25 K CA 3.590 59.362 56.287 -0.857 0.000 0.936 25 K CB -0.148 31.848 32.500 -0.840 0.000 0.747 25 K HN 0.646 8.133 8.250 -1.271 0.000 0.467 26 E N -1.516 118.566 120.200 -0.196 0.000 2.097 26 E HA -0.293 4.012 4.350 -0.076 0.000 0.196 26 E C 1.809 178.396 176.600 -0.022 0.000 1.000 26 E CA 3.177 59.528 56.400 -0.082 0.000 0.804 26 E CB -0.624 29.040 29.700 -0.060 0.000 0.740 26 E HN 0.135 8.300 8.360 -0.232 0.055 0.454 27 E N -3.387 116.811 120.200 -0.003 0.000 2.318 27 E HA -0.076 4.329 4.350 0.092 0.000 0.193 27 E C 1.873 178.512 176.600 0.065 0.000 0.998 27 E CA 1.545 57.976 56.400 0.052 0.000 0.859 27 E CB 0.638 30.342 29.700 0.006 0.000 0.812 27 E HN -0.319 8.025 8.360 -0.022 0.003 0.492 28 L N 1.098 122.370 121.223 0.083 0.000 2.062 28 L HA -0.176 4.220 4.340 0.093 0.000 0.202 28 L C 0.789 177.703 176.870 0.074 0.000 1.079 28 L CA 3.240 58.169 54.840 0.150 0.000 0.755 28 L CB 0.220 42.548 42.059 0.447 0.000 0.913 28 L HN -0.454 7.700 8.230 0.056 0.109 0.445 29 K N -1.132 119.303 120.400 0.058 0.000 2.242 29 K HA -0.481 3.876 4.320 0.062 0.000 0.206 29 K C 1.894 178.509 176.600 0.025 0.000 1.045 29 K CA 3.340 59.650 56.287 0.039 0.000 0.930 29 K CB -0.288 32.216 32.500 0.006 0.000 0.726 29 K HN -0.394 7.872 8.250 0.027 0.000 0.462 30 L N -5.043 116.194 121.223 0.023 0.000 2.068 30 L HA -0.171 4.216 4.340 0.078 0.000 0.204 30 L C 1.640 178.406 176.870 -0.172 0.000 1.076 30 L CA 1.990 56.868 54.840 0.063 0.000 0.753 30 L CB -0.381 41.825 42.059 0.244 0.000 0.910 30 L HN -0.489 7.711 8.230 0.033 0.051 0.439 31 L N -0.871 120.004 121.223 -0.579 0.000 2.131 31 L HA -0.298 2.892 4.340 -2.391 -0.284 0.210 31 L C 1.989 178.712 176.870 -0.246 0.000 1.092 31 L CA 2.414 56.575 54.840 -1.132 0.000 0.759 31 L CB 0.122 41.697 42.059 -0.807 0.000 0.903 31 L HN -0.502 7.449 8.230 -0.333 0.079 0.435 32 L N -4.411 116.801 121.223 -0.019 0.000 2.027 32 L HA -0.305 4.216 4.340 0.301 0.000 0.206 32 L C 0.241 177.178 176.870 0.111 0.000 1.074 32 L CA 2.873 57.799 54.840 0.144 0.000 0.745 32 L CB 0.290 42.416 42.059 0.111 0.000 0.898 32 L HN -0.341 7.850 8.230 -0.041 0.015 0.433 33 Q N -3.419 116.409 119.800 0.047 0.000 2.354 33 Q HA -0.029 4.348 4.340 0.062 0.000 0.244 33 Q C 0.213 176.234 176.000 0.036 0.000 0.969 33 Q CA 1.177 57.009 55.803 0.049 0.000 0.885 33 Q CB 0.625 29.390 28.738 0.045 0.000 1.241 33 Q HN -0.764 7.519 8.270 0.023 0.000 0.461 34 T N 0.642 115.217 114.554 0.035 0.000 13.570 34 T HA -0.402 3.964 4.350 0.026 0.000 0.417 34 T C -0.001 174.687 174.700 -0.020 0.000 1.455 34 T CA 2.911 65.027 62.100 0.028 0.000 2.372 34 T CB -2.083 66.829 68.868 0.074 0.000 2.770 34 T HN 0.334 8.597 8.240 0.038 0.000 0.499 35 E N 1.788 121.938 120.200 -0.083 0.000 2.201 35 E HA 0.026 4.254 4.350 -0.203 0.000 0.193 35 E C -0.060 176.307 176.600 -0.388 0.000 0.957 35 E CA 1.321 57.554 56.400 -0.279 0.000 0.858 35 E CB 1.081 30.526 29.700 -0.424 0.000 0.816 35 E HN -0.325 7.948 8.360 -0.060 0.051 0.475 36 F N -1.199 118.763 119.950 0.020 0.000 2.532 36 F HA 0.410 4.957 4.527 0.033 0.000 0.313 36 F C -2.020 173.790 175.800 0.017 0.000 1.301 36 F CA -3.279 54.736 58.000 0.024 0.000 1.154 36 F CB -0.461 38.557 39.000 0.030 0.000 1.335 36 F HN -0.796 7.498 8.300 -0.009 0.000 0.542 37 P HA -0.116 4.359 4.420 0.091 0.000 0.214 37 P C 0.432 177.791 177.300 0.098 0.000 1.162 37 P CA 2.061 65.222 63.100 0.102 0.000 0.871 37 P CB 0.304 32.042 31.700 0.064 0.000 0.783 38 S N -2.454 113.308 115.700 0.105 0.000 2.399 38 S HA -0.337 4.169 4.470 0.059 0.000 0.235 38 S C 2.478 177.116 174.600 0.063 0.000 1.063 38 S CA 2.926 61.173 58.200 0.078 0.000 1.070 38 S CB -0.948 62.304 63.200 0.087 0.000 0.904 38 S HN 0.358 8.738 8.310 0.117 0.000 0.456 39 L N -4.433 116.836 121.223 0.075 0.000 2.084 39 L HA 0.030 4.380 4.340 0.016 0.000 0.202 39 L C 0.791 177.685 176.870 0.041 0.000 1.074 39 L CA 1.714 56.575 54.840 0.035 0.000 0.757 39 L CB -0.340 41.718 42.059 -0.001 0.000 0.918 39 L HN -0.927 7.363 8.230 0.122 0.013 0.444 40 L N -4.039 117.223 121.223 0.064 0.000 2.862 40 L HA 0.147 4.842 4.340 0.044 -0.329 0.240 40 L C -0.702 176.197 176.870 0.048 0.000 1.283 40 L CA -0.637 54.237 54.840 0.055 0.000 1.117 40 L CB -0.227 41.873 42.059 0.068 0.000 1.444 40 L HN -0.887 7.399 8.230 0.093 0.000 0.456 41 K N 0.700 121.126 120.400 0.044 0.000 2.961 41 K HA 0.106 4.447 4.320 0.035 0.000 0.187 41 K C -0.182 176.435 176.600 0.027 0.000 1.110 41 K CA -0.781 55.528 56.287 0.036 0.000 0.968 41 K CB -0.632 31.892 32.500 0.040 0.000 1.287 41 K HN -0.673 7.487 8.250 0.043 0.115 0.578 42 G N 1.306 110.120 108.800 0.024 0.000 3.435 42 G HA2 -0.106 3.864 3.960 0.017 0.000 0.197 42 G HA3 -0.106 3.864 3.960 0.017 0.000 0.197 42 G C -0.725 174.185 174.900 0.016 0.000 1.497 42 G CA -0.209 44.902 45.100 0.018 0.000 1.043 42 G HN -0.209 8.096 8.290 0.026 0.000 0.466 43 M N -0.112 119.498 119.600 0.016 0.000 2.872 43 M HA 0.360 4.848 4.480 0.012 0.000 0.290 43 M C -0.875 175.434 176.300 0.016 0.000 1.180 43 M CA -1.217 54.090 55.300 0.013 0.000 0.839 43 M CB 3.156 35.760 32.600 0.007 0.000 1.667 43 M HN -0.563 7.737 8.290 0.017 0.000 0.512 44 S N 0.319 116.028 115.700 0.014 0.000 3.477 44 S HA -0.419 4.316 4.470 0.020 -0.253 0.426 44 S C -1.399 173.220 174.600 0.032 0.000 0.874 44 S CA 0.270 58.482 58.200 0.020 0.000 1.341 44 S CB -0.764 62.444 63.200 0.014 0.000 0.917 44 S HN 0.329 8.744 8.310 0.010 -0.099 0.607 45 T N -0.873 113.700 114.554 0.031 0.000 2.829 45 T HA 0.218 4.588 4.350 0.033 0.000 0.282 45 T C 1.021 175.745 174.700 0.039 0.000 0.990 45 T CA -1.020 61.100 62.100 0.032 0.000 1.028 45 T CB 2.305 71.187 68.868 0.024 0.000 0.951 45 T HN -0.521 7.735 8.240 0.027 0.000 0.460 46 L N 2.150 123.396 121.223 0.038 0.000 3.398 46 L HA -0.515 3.844 4.340 0.032 0.000 0.179 46 L C 0.641 177.544 176.870 0.055 0.000 4.250 46 L CA 4.325 59.185 54.840 0.033 0.000 0.729 46 L CB -0.889 41.176 42.059 0.011 0.000 3.389 46 L HN 0.589 8.840 8.230 0.035 0.000 0.523 47 D N -2.442 117.986 120.400 0.047 0.000 2.519 47 D HA -0.001 4.700 4.640 0.102 0.000 0.238 47 D C -0.571 175.775 176.300 0.077 0.000 1.192 47 D CA 0.642 54.685 54.000 0.071 0.000 0.835 47 D CB -0.506 40.322 40.800 0.046 0.000 0.975 47 D HN 0.098 8.487 8.370 0.032 0.000 0.490 48 E N -1.717 118.529 120.200 0.076 0.000 3.909 48 E HA 0.199 4.580 4.350 0.052 0.000 0.236 48 E C -1.623 175.013 176.600 0.059 0.000 1.222 48 E CA -0.468 55.966 56.400 0.056 0.000 1.205 48 E CB 0.785 30.506 29.700 0.036 0.000 1.249 48 E HN 0.050 8.251 8.360 0.081 0.208 0.411 49 L N -5.778 115.497 121.223 0.086 0.000 1.914 49 L HA 0.020 4.375 4.340 0.026 0.000 0.219 49 L C -0.289 176.654 176.870 0.123 0.000 1.231 49 L CA 1.538 56.425 54.840 0.078 0.000 1.377 49 L CB -0.437 41.678 42.059 0.094 0.000 2.633 49 L HN -0.543 7.754 8.230 0.112 0.000 0.500 50 F N 2.439 122.407 119.950 0.030 0.000 2.179 50 F HA -0.218 4.350 4.527 0.068 0.000 0.292 50 F C 0.856 176.675 175.800 0.031 0.000 1.089 50 F CA 4.757 62.785 58.000 0.047 0.000 1.295 50 F CB 1.757 40.787 39.000 0.050 0.000 1.041 50 F HN -0.783 7.695 8.300 0.297 0.000 0.487 51 E N -1.958 118.375 120.200 0.222 0.000 2.230 51 E HA -0.220 4.181 4.350 0.084 0.000 0.192 51 E C 1.828 178.445 176.600 0.027 0.000 0.987 51 E CA 2.554 59.019 56.400 0.108 0.000 0.841 51 E CB -0.951 28.823 29.700 0.123 0.000 0.783 51 E HN 0.355 8.879 8.360 0.274 0.000 0.481 52 E N -1.708 118.508 120.200 0.027 0.000 2.153 52 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 52 E C 0.222 176.793 176.600 -0.047 0.000 0.988 52 E CA 2.630 59.026 56.400 -0.008 0.000 0.811 52 E CB 0.112 29.809 29.700 -0.004 0.000 0.746 52 E HN -0.080 8.367 8.360 0.064 -0.049 0.466 53 L N -5.310 115.867 121.223 -0.077 0.000 3.284 53 L HA 0.217 4.497 4.340 -0.099 0.000 0.294 53 L C -0.699 176.084 176.870 -0.146 0.000 1.183 53 L CA 0.618 55.390 54.840 -0.114 0.000 1.056 53 L CB 1.277 43.251 42.059 -0.141 0.000 1.513 53 L HN -0.664 7.503 8.230 -0.076 0.017 0.601 54 D N -2.244 118.046 120.400 -0.183 0.000 2.500 54 D HA 0.076 4.606 4.640 -0.182 0.000 0.218 54 D C -0.058 176.128 176.300 -0.190 0.000 1.140 54 D CA -0.057 53.804 54.000 -0.233 0.000 0.830 54 D CB 1.921 42.479 40.800 -0.403 0.000 1.055 54 D HN -0.488 7.777 8.370 -0.175 0.000 0.512 55 K N 0.717 121.043 120.400 -0.122 0.000 2.449 55 K HA -0.008 4.292 4.320 -0.033 0.000 0.237 55 K C -0.199 176.386 176.600 -0.024 0.000 1.265 55 K CA -0.387 55.877 56.287 -0.039 0.000 1.193 55 K CB -2.035 30.482 32.500 0.029 0.000 1.515 55 K HN -0.455 7.730 8.250 -0.108 0.000 0.259 56 N N 0.614 119.293 118.700 -0.036 0.000 2.521 56 N HA -0.044 4.682 4.740 -0.022 0.000 0.188 56 N C -0.020 175.489 175.510 -0.002 0.000 1.146 56 N CA 0.421 53.458 53.050 -0.022 0.000 0.893 56 N CB 0.254 38.722 38.487 -0.030 0.000 0.975 56 N HN -0.034 8.270 8.380 -0.053 0.044 0.451 57 G N -1.304 107.502 108.800 0.012 0.000 2.798 57 G HA2 -0.253 3.731 3.960 0.040 0.000 0.167 57 G HA3 -0.253 3.720 3.960 0.021 0.000 0.167 57 G C -1.510 173.412 174.900 0.038 0.000 1.082 57 G CA -0.025 45.092 45.100 0.028 0.000 0.905 57 G HN -0.171 8.021 8.290 0.010 0.104 0.514 58 D N 0.022 120.455 120.400 0.055 0.000 2.783 58 D HA 0.017 4.693 4.640 0.061 0.000 0.306 58 D C 0.610 176.982 176.300 0.120 0.000 1.633 58 D CA -0.931 53.110 54.000 0.067 0.000 0.796 58 D CB 0.216 41.043 40.800 0.046 0.000 1.230 58 D HN -0.189 8.217 8.370 0.061 0.000 0.441 59 G N -0.056 108.840 108.800 0.162 0.000 2.485 59 G HA2 -0.345 3.818 3.960 0.338 0.000 0.315 59 G HA3 -0.345 3.720 3.960 0.175 0.000 0.315 59 G C -1.614 173.521 174.900 0.390 0.000 0.914 59 G CA 1.172 46.429 45.100 0.261 0.000 0.889 59 G HN 0.153 8.523 8.290 0.132 0.000 0.512 60 E N -4.176 116.233 120.200 0.349 0.000 2.412 60 E HA 0.307 5.189 4.350 0.683 -0.122 0.279 60 E C -2.275 174.347 176.600 0.037 0.000 0.984 60 E CA -1.654 54.963 56.400 0.361 0.000 0.788 60 E CB 4.945 34.775 29.700 0.215 0.000 1.277 60 E HN -0.684 7.754 8.360 0.207 0.046 0.455 61 V N 0.854 120.824 119.914 0.092 0.000 2.439 61 V HA 0.323 4.686 4.120 -0.146 -0.330 0.277 61 V C -0.713 175.538 176.094 0.261 0.000 1.008 61 V CA -1.493 60.776 62.300 -0.052 0.000 0.846 61 V CB 1.504 33.132 31.823 -0.325 0.000 1.031 61 V HN -0.118 8.291 8.190 0.366 0.000 0.441 62 S N 8.021 123.812 115.700 0.152 0.000 2.596 62 S HA 0.098 4.818 4.470 0.416 0.000 0.262 62 S C 0.351 174.781 174.600 -0.283 0.000 1.218 62 S CA -0.502 57.791 58.200 0.154 0.000 0.998 62 S CB 1.356 64.603 63.200 0.078 0.000 1.060 62 S HN -0.069 8.276 8.310 0.059 0.000 0.552 63 F N 0.313 119.833 119.950 -0.716 0.000 2.187 63 F HA -0.136 3.228 4.527 -1.938 0.000 0.295 63 F C 0.960 176.614 175.800 -0.244 0.000 1.091 63 F CA 2.233 59.631 58.000 -1.004 0.000 1.308 63 F CB 0.626 39.207 39.000 -0.698 0.000 1.030 63 F HN 0.625 8.861 8.300 -0.106 0.000 0.487 64 E N -3.164 116.894 120.200 -0.237 0.000 2.216 64 E HA -0.297 3.820 4.350 -0.389 0.000 0.192 64 E C 2.260 178.726 176.600 -0.223 0.000 0.988 64 E CA 2.439 58.690 56.400 -0.248 0.000 0.834 64 E CB -0.270 29.371 29.700 -0.099 0.000 0.772 64 E HN -0.595 7.718 8.360 -0.077 0.000 0.479 65 E N -1.125 118.978 120.200 -0.162 0.000 2.072 65 E HA -0.255 4.007 4.350 -0.146 0.000 0.191 65 E C 1.536 178.017 176.600 -0.198 0.000 0.985 65 E CA 2.469 58.781 56.400 -0.148 0.000 0.801 65 E CB -0.022 29.615 29.700 -0.105 0.000 0.750 65 E HN -0.766 7.494 8.360 -0.134 0.020 0.452 66 F N 0.345 120.068 119.950 -0.378 0.000 2.604 66 F HA -0.295 4.073 4.527 -0.265 0.000 0.298 66 F C 0.629 176.091 175.800 -0.563 0.000 1.131 66 F CA 0.936 58.692 58.000 -0.406 0.000 1.457 66 F CB 0.409 39.114 39.000 -0.492 0.000 1.095 66 F HN -0.752 7.425 8.300 -0.095 0.066 0.574 67 Q N 0.019 119.463 119.800 -0.594 0.000 1.861 67 Q HA -0.416 3.404 4.340 -0.874 -0.004 0.242 67 Q C 2.518 178.159 176.000 -0.599 0.000 1.025 67 Q CA 3.083 58.495 55.803 -0.651 0.000 0.886 67 Q CB -0.808 27.687 28.738 -0.405 0.000 0.969 67 Q HN -0.124 7.677 8.270 -0.434 0.208 0.418 68 V N -3.410 116.248 119.914 -0.426 0.000 2.794 68 V HA -0.421 3.522 4.120 -0.295 0.000 0.260 68 V C 1.861 177.680 176.094 -0.459 0.000 1.103 68 V CA 2.513 64.602 62.300 -0.351 0.000 1.125 68 V CB -1.562 30.111 31.823 -0.250 0.000 0.702 68 V HN -0.109 7.867 8.190 -0.357 0.000 0.494 69 L N -0.083 120.736 121.223 -0.673 0.000 1.978 69 L HA -0.369 3.653 4.340 -0.529 0.000 0.218 69 L C 1.665 178.076 176.870 -0.765 0.000 1.075 69 L CA 3.175 57.541 54.840 -0.789 0.000 0.767 69 L CB -0.737 40.540 42.059 -1.303 0.000 0.890 69 L HN -0.455 7.232 8.230 -0.718 0.112 0.434 70 V N -4.435 114.913 119.914 -0.943 0.000 2.332 70 V HA -0.475 3.299 4.120 -0.577 0.000 0.248 70 V C 2.561 178.457 176.094 -0.330 0.000 1.055 70 V CA 3.218 65.205 62.300 -0.523 0.000 1.038 70 V CB -1.347 30.354 31.823 -0.204 0.000 0.651 70 V HN -0.476 6.898 8.190 -1.361 0.000 0.450 71 K N -1.973 118.252 120.400 -0.291 0.000 2.283 71 K HA -0.263 3.979 4.320 -0.132 0.000 0.202 71 K C 1.824 178.311 176.600 -0.189 0.000 1.048 71 K CA 2.417 58.592 56.287 -0.186 0.000 0.948 71 K CB -0.537 31.866 32.500 -0.162 0.000 0.742 71 K HN -0.841 7.113 8.250 -0.353 0.083 0.458 72 K N -2.164 118.087 120.400 -0.249 0.000 2.296 72 K HA -0.102 4.122 4.320 -0.160 0.000 0.200 72 K C 1.571 178.053 176.600 -0.198 0.000 1.048 72 K CA 0.188 56.351 56.287 -0.207 0.000 0.966 72 K CB 0.085 32.446 32.500 -0.231 0.000 0.754 72 K HN -0.145 7.731 8.250 -0.325 0.178 0.466 73 I N 0.867 121.281 120.570 -0.261 0.000 3.648 73 I HA -0.111 3.939 4.170 -0.200 0.000 0.305 73 I C -0.651 175.390 176.117 -0.127 0.000 1.345 73 I CA 0.341 61.493 61.300 -0.248 0.000 1.325 73 I CB -1.108 36.590 38.000 -0.503 0.000 1.188 73 I HN -0.511 7.343 8.210 -0.319 0.164 0.460 74 S N -1.961 113.683 115.700 -0.092 0.000 2.721 74 S HA 0.047 4.505 4.470 -0.021 0.000 0.283 74 S C -1.458 173.115 174.600 -0.045 0.000 1.220 74 S CA -0.907 57.267 58.200 -0.043 0.000 1.138 74 S CB 0.489 63.673 63.200 -0.027 0.000 1.284 74 S HN -0.534 7.595 8.310 -0.109 0.116 0.459 75 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 75 Q HA 0.000 4.324 4.340 -0.027 0.000 0.214 75 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 75 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 75 Q HN 0.000 8.259 8.270 -0.019 0.000 0.481