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 1p8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQKTLQVEG MSCQHCVKAV ETSVGELDGV SAVHVNLEAG KVDVSFDADK DATA SEQUENCE VSVKDIADAI EDQGYDVAKI EGR 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 4.505 4.480 0.041 0.000 0.000 1 M C 0.000 176.303 176.300 0.005 0.000 0.000 1 M CA 0.000 55.318 55.300 0.030 0.000 0.000 1 M CB 0.000 32.609 32.600 0.015 0.000 0.000 2 E N 3.427 123.623 120.200 -0.006 0.000 2.255 2 E HA 0.380 4.701 4.350 -0.048 0.000 0.256 2 E C -1.196 175.292 176.600 -0.188 0.000 0.887 2 E CA -0.882 55.486 56.400 -0.053 0.000 0.782 2 E CB 2.521 32.227 29.700 0.010 0.000 1.214 2 E HN 0.319 8.698 8.360 0.031 0.000 0.417 3 Q N 4.925 124.622 119.800 -0.172 0.000 2.431 3 Q HA -0.079 4.188 4.340 -0.304 -0.110 0.234 3 Q C -0.624 175.243 176.000 -0.220 0.000 1.203 3 Q CA 0.135 55.806 55.803 -0.221 0.000 0.902 3 Q CB -1.112 27.538 28.738 -0.147 0.000 1.455 3 Q HN 0.490 8.693 8.270 -0.112 0.000 0.515 4 K N 4.865 125.061 120.400 -0.340 0.000 2.316 4 K HA 0.316 4.559 4.320 -0.128 0.000 0.234 4 K C -1.765 174.726 176.600 -0.182 0.000 1.054 4 K CA -1.678 54.477 56.287 -0.221 0.000 0.879 4 K CB 3.962 36.356 32.500 -0.177 0.000 1.252 4 K HN 0.451 8.264 8.250 -0.581 0.088 0.471 5 T N 2.836 117.350 114.554 -0.067 0.000 2.893 5 T HA 0.532 5.137 4.350 -0.032 -0.274 0.324 5 T C -0.654 174.070 174.700 0.041 0.000 1.082 5 T CA -0.265 61.824 62.100 -0.019 0.000 0.983 5 T CB 0.613 69.474 68.868 -0.012 0.000 1.005 5 T HN 0.558 8.775 8.240 -0.037 0.000 0.475 6 L N 6.707 127.982 121.223 0.087 0.000 2.376 6 L HA 0.002 4.524 4.340 0.128 -0.105 0.250 6 L C -0.940 175.974 176.870 0.073 0.000 1.335 6 L CA -0.387 54.528 54.840 0.124 0.000 1.214 6 L CB -0.962 41.212 42.059 0.192 0.000 1.395 6 L HN 0.033 8.306 8.230 0.071 0.000 0.424 7 Q N 2.840 122.672 119.800 0.053 0.000 3.042 7 Q HA -0.332 4.026 4.340 0.031 0.000 0.358 7 Q C -1.232 174.790 176.000 0.037 0.000 1.064 7 Q CA 0.734 56.559 55.803 0.038 0.000 1.188 7 Q CB 0.003 28.761 28.738 0.033 0.000 0.967 7 Q HN 0.036 8.307 8.270 0.054 0.031 0.414 8 V N 4.901 124.833 119.914 0.030 0.000 2.481 8 V HA -0.071 4.208 4.120 0.028 -0.142 0.286 8 V C -0.464 175.644 176.094 0.024 0.000 1.042 8 V CA -0.877 61.437 62.300 0.025 0.000 0.928 8 V CB 1.012 32.844 31.823 0.014 0.000 0.986 8 V HN 0.091 8.297 8.190 0.026 0.000 0.462 9 E N 6.176 126.394 120.200 0.030 0.000 2.146 9 E HA 0.066 4.433 4.350 0.029 0.000 0.282 9 E C -0.136 176.483 176.600 0.032 0.000 0.989 9 E CA -1.269 55.151 56.400 0.035 0.000 0.799 9 E CB 1.113 30.842 29.700 0.048 0.000 1.088 9 E HN 0.174 8.554 8.360 0.033 0.000 0.397 10 G N 5.120 113.935 108.800 0.025 0.000 2.716 10 G HA2 0.023 3.987 3.960 0.007 0.000 0.296 10 G HA3 0.023 3.991 3.960 0.014 0.000 0.296 10 G C -0.932 173.990 174.900 0.038 0.000 0.811 10 G CA -0.002 45.109 45.100 0.019 0.000 1.758 10 G HN 0.396 8.701 8.290 0.024 0.000 0.512 11 M N 6.262 125.896 119.600 0.057 0.000 1.987 11 M HA 0.141 4.670 4.480 0.081 0.000 0.298 11 M C -1.383 174.992 176.300 0.124 0.000 0.892 11 M CA -0.147 55.215 55.300 0.104 0.000 0.885 11 M CB 0.195 32.887 32.600 0.153 0.000 1.469 11 M HN -0.469 8.059 8.290 0.042 -0.212 0.389 12 S N 4.182 119.933 115.700 0.085 0.000 4.063 12 S HA 0.087 4.634 4.470 0.129 0.000 0.275 12 S C -1.499 173.137 174.600 0.059 0.000 1.029 12 S CA 0.047 58.296 58.200 0.081 0.000 1.325 12 S CB -0.009 63.206 63.200 0.025 0.000 1.800 12 S HN 0.234 8.583 8.310 0.066 0.000 0.406 13 C N 0.181 119.509 119.300 0.047 0.000 3.209 13 C HA 0.290 4.770 4.460 0.034 0.000 0.503 13 C C 0.113 175.120 174.990 0.029 0.000 1.288 13 C CA 0.137 59.179 59.018 0.039 0.000 2.491 13 C CB 1.512 29.279 27.740 0.045 0.000 3.186 13 C HN 0.347 8.606 8.230 0.048 0.000 0.484 14 Q N -0.694 119.128 119.800 0.037 0.000 2.378 14 Q HA -0.001 4.337 4.340 -0.002 0.000 0.184 14 Q C -0.942 175.061 176.000 0.005 0.000 0.715 14 Q CA 0.673 56.487 55.803 0.017 0.000 0.903 14 Q CB 0.466 29.218 28.738 0.024 0.000 1.266 14 Q HN 0.009 8.313 8.270 0.057 0.000 0.415 15 H N 2.771 121.831 119.070 -0.017 0.000 3.216 15 H HA -0.007 4.534 4.556 -0.026 0.000 0.263 15 H C -0.745 174.556 175.328 -0.044 0.000 1.601 15 H CA 0.568 56.601 56.048 -0.026 0.000 1.509 15 H CB -1.354 28.396 29.762 -0.020 0.000 1.759 15 H HN -0.007 8.364 8.280 0.152 0.000 0.533 16 C N 4.519 123.758 119.300 -0.102 0.000 3.623 16 C HA 0.059 4.493 4.460 -0.044 0.000 0.534 16 C C 0.132 175.048 174.990 -0.123 0.000 1.188 16 C CA 0.200 59.168 59.018 -0.083 0.000 2.519 16 C CB 1.910 29.611 27.740 -0.064 0.000 3.439 16 C HN 0.528 8.623 8.230 -0.159 0.041 0.447 17 V N 2.054 121.894 119.914 -0.123 0.000 2.250 17 V HA -0.596 3.478 4.120 -0.077 0.000 0.253 17 V C 1.030 177.051 176.094 -0.121 0.000 1.065 17 V CA 4.617 66.854 62.300 -0.106 0.000 1.039 17 V CB -0.667 31.097 31.823 -0.097 0.000 0.647 17 V HN 0.007 8.131 8.190 -0.110 0.000 0.446 18 K N -2.339 117.946 120.400 -0.191 0.000 2.097 18 K HA -0.229 4.023 4.320 -0.114 0.000 0.205 18 K C 1.920 178.447 176.600 -0.123 0.000 1.050 18 K CA 2.291 58.473 56.287 -0.176 0.000 0.938 18 K CB -1.545 30.813 32.500 -0.238 0.000 0.718 18 K HN 0.048 8.144 8.250 -0.256 0.000 0.442 19 A N 1.041 123.783 122.820 -0.131 0.000 1.873 19 A HA -0.272 4.074 4.320 0.044 0.000 0.218 19 A C 2.314 179.880 177.584 -0.030 0.000 1.193 19 A CA 3.123 55.151 52.037 -0.015 0.000 0.629 19 A CB -0.924 18.095 19.000 0.032 0.000 0.826 19 A HN -0.838 7.082 8.150 -0.217 0.100 0.447 20 V N -4.023 115.859 119.914 -0.052 0.000 2.568 20 V HA -0.532 3.569 4.120 -0.033 0.000 0.253 20 V C 1.773 177.863 176.094 -0.006 0.000 1.072 20 V CA 3.953 66.233 62.300 -0.034 0.000 1.084 20 V CB -0.442 31.357 31.823 -0.040 0.000 0.676 20 V HN 0.217 8.363 8.190 -0.073 0.000 0.469 21 E N -0.016 120.175 120.200 -0.015 0.000 2.011 21 E HA -0.178 4.188 4.350 0.026 0.000 0.191 21 E C 2.079 178.688 176.600 0.015 0.000 0.980 21 E CA 3.003 59.406 56.400 0.005 0.000 0.814 21 E CB 0.124 29.814 29.700 -0.016 0.000 0.775 21 E HN -0.421 7.720 8.360 -0.038 0.197 0.454 22 T N 2.956 117.513 114.554 0.004 0.000 2.680 22 T HA -0.494 3.865 4.350 0.015 0.000 0.268 22 T C 2.305 177.014 174.700 0.016 0.000 1.033 22 T CA 4.531 66.639 62.100 0.013 0.000 1.152 22 T CB -0.492 68.386 68.868 0.017 0.000 0.859 22 T HN 0.361 8.594 8.240 -0.012 0.000 0.452 23 S N 1.059 116.766 115.700 0.011 0.000 2.369 23 S HA -0.383 4.089 4.470 0.003 0.000 0.225 23 S C 2.385 176.987 174.600 0.003 0.000 1.043 23 S CA 3.977 62.180 58.200 0.004 0.000 1.074 23 S CB -0.314 62.883 63.200 -0.004 0.000 0.962 23 S HN -0.412 7.885 8.310 0.007 0.017 0.433 24 V N 2.201 122.126 119.914 0.019 0.000 2.379 24 V HA -0.247 3.864 4.120 -0.014 0.000 0.245 24 V C 1.936 178.061 176.094 0.051 0.000 1.044 24 V CA 3.010 65.330 62.300 0.034 0.000 1.036 24 V CB -0.353 31.532 31.823 0.103 0.000 0.664 24 V HN -0.196 8.011 8.190 0.029 0.000 0.453 25 G N -2.799 106.032 108.800 0.052 0.000 2.537 25 G HA2 -0.283 3.712 3.960 0.059 0.000 0.220 25 G HA3 -0.283 3.700 3.960 0.038 0.000 0.220 25 G C 0.120 175.038 174.900 0.030 0.000 1.111 25 G CA 1.668 46.795 45.100 0.045 0.000 0.748 25 G HN 0.147 8.300 8.290 0.047 0.165 0.564 26 E N -1.552 118.659 120.200 0.019 0.000 2.299 26 E HA -0.112 4.246 4.350 0.013 0.000 0.193 26 E C 0.394 176.999 176.600 0.008 0.000 0.998 26 E CA 0.446 56.853 56.400 0.011 0.000 0.851 26 E CB 0.346 30.049 29.700 0.005 0.000 0.795 26 E HN -0.697 7.479 8.360 0.016 0.194 0.492 27 L N 0.299 121.526 121.223 0.006 0.000 2.418 27 L HA -0.075 4.259 4.340 -0.009 0.000 0.274 27 L C 1.026 177.906 176.870 0.015 0.000 1.135 27 L CA 0.021 54.860 54.840 -0.001 0.000 0.870 27 L CB -0.507 41.539 42.059 -0.021 0.000 1.154 27 L HN -0.247 7.851 8.230 0.009 0.138 0.462 28 D N 6.085 126.491 120.400 0.010 0.000 2.203 28 D HA -0.290 4.360 4.640 0.018 0.000 0.199 28 D C 0.897 177.212 176.300 0.024 0.000 0.997 28 D CA 2.488 56.497 54.000 0.015 0.000 0.863 28 D CB 0.003 40.809 40.800 0.009 0.000 0.928 28 D HN 0.502 8.874 8.370 0.003 0.000 0.458 29 G N -2.509 106.306 108.800 0.024 0.000 2.920 29 G HA2 -0.066 3.917 3.960 0.038 0.000 0.208 29 G HA3 -0.066 3.912 3.960 0.030 0.000 0.208 29 G C -0.717 174.230 174.900 0.079 0.000 1.159 29 G CA -0.588 44.536 45.100 0.039 0.000 0.784 29 G HN -0.265 7.998 8.290 0.012 0.033 0.535 30 V N 0.115 120.081 119.914 0.087 0.000 3.237 30 V HA -0.379 3.883 4.120 0.237 0.000 0.305 30 V C -0.755 175.398 176.094 0.099 0.000 1.096 30 V CA 1.431 63.816 62.300 0.141 0.000 1.130 30 V CB 1.007 32.907 31.823 0.128 0.000 1.048 30 V HN -0.101 7.949 8.190 0.059 0.176 0.484 31 S N 4.729 120.484 115.700 0.092 0.000 3.019 31 S HA 0.090 4.582 4.470 0.037 0.000 0.258 31 S C -0.969 173.645 174.600 0.023 0.000 1.082 31 S CA 0.250 58.475 58.200 0.041 0.000 0.836 31 S CB 2.119 65.330 63.200 0.019 0.000 0.834 31 S HN 0.745 9.044 8.310 0.126 0.086 0.457 32 A N 0.572 123.400 122.820 0.014 0.000 2.515 32 A HA 0.406 4.744 4.320 0.029 0.000 0.298 32 A C -2.393 175.212 177.584 0.035 0.000 1.059 32 A CA -0.653 51.386 52.037 0.004 0.000 0.698 32 A CB 2.495 21.455 19.000 -0.068 0.000 1.289 32 A HN 0.083 8.144 8.150 0.020 0.101 0.404 33 V N -2.486 117.480 119.914 0.087 0.000 2.637 33 V HA 0.345 4.517 4.120 0.087 0.000 0.296 33 V C -1.826 174.349 176.094 0.134 0.000 1.118 33 V CA -0.918 61.442 62.300 0.100 0.000 1.230 33 V CB -0.083 31.794 31.823 0.089 0.000 1.360 33 V HN 0.328 8.589 8.190 0.118 0.000 0.620 34 H N 5.237 124.294 119.070 -0.021 0.000 3.195 34 H HA 0.016 4.561 4.556 -0.019 0.000 0.241 34 H C -0.992 174.325 175.328 -0.019 0.000 1.823 34 H CA -0.855 55.180 56.048 -0.023 0.000 1.466 34 H CB -0.841 28.902 29.762 -0.031 0.000 1.819 34 H HN 0.564 8.851 8.280 0.174 0.097 0.575 35 V N 4.171 124.089 119.914 0.007 0.000 2.493 35 V HA -0.218 3.909 4.120 0.012 0.000 0.292 35 V C -0.772 175.294 176.094 -0.046 0.000 1.016 35 V CA 1.213 63.505 62.300 -0.014 0.000 1.097 35 V CB 0.140 31.949 31.823 -0.024 0.000 0.947 35 V HN 0.200 8.334 8.190 -0.001 0.055 0.479 36 N N 7.835 126.521 118.700 -0.023 0.000 2.639 36 N HA 0.171 4.884 4.740 -0.046 0.000 0.265 36 N C -0.000 175.500 175.510 -0.015 0.000 1.689 36 N CA -0.342 52.690 53.050 -0.030 0.000 0.813 36 N CB 0.987 39.459 38.487 -0.026 0.000 1.353 36 N HN -0.020 8.358 8.380 -0.003 0.000 0.510 37 L N -1.951 119.262 121.223 -0.017 0.000 2.187 37 L HA -0.254 4.085 4.340 -0.001 0.000 0.213 37 L C 1.391 178.256 176.870 -0.008 0.000 1.100 37 L CA 2.750 57.585 54.840 -0.009 0.000 0.765 37 L CB -0.356 41.696 42.059 -0.011 0.000 0.904 37 L HN -0.144 8.071 8.230 -0.024 0.000 0.437 38 E N 0.289 120.480 120.200 -0.015 0.000 2.110 38 E HA -0.302 4.043 4.350 -0.009 0.000 0.193 38 E C 0.391 176.986 176.600 -0.008 0.000 0.988 38 E CA 2.425 58.817 56.400 -0.013 0.000 0.804 38 E CB -0.511 29.177 29.700 -0.019 0.000 0.745 38 E HN 0.112 8.430 8.360 -0.023 0.028 0.458 39 A N -3.481 119.334 122.820 -0.008 0.000 2.218 39 A HA 0.082 4.400 4.320 -0.003 0.000 0.209 39 A C -0.119 177.466 177.584 0.001 0.000 1.168 39 A CA -0.121 51.914 52.037 -0.003 0.000 0.804 39 A CB 0.329 19.328 19.000 -0.003 0.000 0.834 39 A HN -0.234 7.748 8.150 -0.012 0.161 0.482 40 G N -1.615 107.186 108.800 0.002 0.000 2.198 40 G HA2 -0.404 3.622 3.960 0.007 0.000 0.257 40 G HA3 -0.404 3.560 3.960 0.006 0.000 0.257 40 G C -1.200 173.705 174.900 0.008 0.000 1.042 40 G CA 0.154 45.258 45.100 0.006 0.000 0.791 40 G HN -0.281 7.784 8.290 -0.001 0.224 0.502 41 K N -1.893 118.513 120.400 0.009 0.000 2.551 41 K HA 0.406 4.733 4.320 0.013 0.000 0.269 41 K C -3.050 173.560 176.600 0.017 0.000 0.949 41 K CA -0.990 55.304 56.287 0.013 0.000 0.849 41 K CB 4.095 36.602 32.500 0.013 0.000 1.411 41 K HN -0.380 7.770 8.250 0.005 0.104 0.432 42 V N 3.180 123.106 119.914 0.021 0.000 2.498 42 V HA 0.519 4.873 4.120 0.037 -0.211 0.283 42 V C -2.905 173.200 176.094 0.019 0.000 1.015 42 V CA -1.601 60.717 62.300 0.031 0.000 0.867 42 V CB 2.738 34.584 31.823 0.037 0.000 1.025 42 V HN 0.377 8.577 8.190 0.016 0.000 0.441 43 D N 10.161 130.583 120.400 0.036 0.000 2.435 43 D HA 0.306 5.060 4.640 -0.071 -0.157 0.230 43 D C -0.231 176.030 176.300 -0.066 0.000 1.215 43 D CA 0.250 54.233 54.000 -0.028 0.000 0.947 43 D CB -0.015 40.766 40.800 -0.032 0.000 1.048 43 D HN 0.143 8.491 8.370 0.093 0.078 0.512 44 V N 0.728 120.541 119.914 -0.168 0.000 2.328 44 V HA 0.568 4.815 4.120 -0.118 -0.199 0.278 44 V C -1.458 174.243 176.094 -0.654 0.000 1.021 44 V CA -2.251 59.882 62.300 -0.280 0.000 0.838 44 V CB 0.861 32.611 31.823 -0.121 0.000 0.999 44 V HN 0.671 8.746 8.190 -0.192 0.000 0.447 45 S N 6.997 122.455 115.700 -0.404 0.000 2.429 45 S HA 0.660 5.044 4.470 -0.531 -0.232 0.302 45 S C -1.006 173.492 174.600 -0.170 0.000 1.115 45 S CA -1.893 56.087 58.200 -0.367 0.000 1.095 45 S CB 0.878 63.969 63.200 -0.180 0.000 0.987 45 S HN 0.366 8.423 8.310 -0.208 0.129 0.474 46 F N 2.370 122.318 119.950 -0.002 0.000 2.662 46 F HA 0.608 5.232 4.527 -0.000 -0.097 0.312 46 F C -2.238 173.561 175.800 -0.001 0.000 1.113 46 F CA -3.226 54.774 58.000 -0.000 0.000 0.951 46 F CB 2.243 41.244 39.000 0.002 0.000 1.344 46 F HN 0.216 8.264 8.300 -0.420 0.000 0.462 47 D N 1.458 122.011 120.400 0.256 0.000 2.522 47 D HA 0.214 5.041 4.640 0.132 -0.108 0.218 47 D C 0.238 176.606 176.300 0.113 0.000 1.149 47 D CA -2.046 52.038 54.000 0.140 0.000 0.981 47 D CB -0.367 40.480 40.800 0.079 0.000 1.041 47 D HN 0.320 8.712 8.370 0.219 0.110 0.518 48 A N 6.388 129.303 122.820 0.158 0.000 1.985 48 A HA -0.358 4.164 4.320 0.093 -0.147 0.223 48 A C 1.420 179.032 177.584 0.047 0.000 1.189 48 A CA 3.041 55.142 52.037 0.106 0.000 0.658 48 A CB -0.478 18.595 19.000 0.122 0.000 0.820 48 A HN -0.184 8.051 8.150 0.229 0.052 0.464 49 D N -1.986 118.440 120.400 0.043 0.000 2.103 49 D HA -0.257 4.396 4.640 0.022 0.000 0.190 49 D C 1.292 177.600 176.300 0.013 0.000 0.997 49 D CA 2.637 56.652 54.000 0.025 0.000 0.833 49 D CB -0.166 40.648 40.800 0.025 0.000 0.961 49 D HN -0.112 8.261 8.370 0.055 0.031 0.447 50 K N -2.322 118.085 120.400 0.012 0.000 2.128 50 K HA -0.051 4.269 4.320 0.001 0.000 0.202 50 K C 0.539 177.130 176.600 -0.014 0.000 1.050 50 K CA 0.911 57.199 56.287 0.001 0.000 0.966 50 K CB 2.011 34.514 32.500 0.004 0.000 0.759 50 K HN -0.191 8.072 8.250 0.022 0.000 0.454 51 V N -4.019 115.879 119.914 -0.026 0.000 2.447 51 V HA 0.321 4.406 4.120 -0.058 0.000 0.292 51 V C -1.561 174.481 176.094 -0.086 0.000 1.021 51 V CA -2.237 60.023 62.300 -0.066 0.000 0.850 51 V CB 1.652 33.418 31.823 -0.094 0.000 1.005 51 V HN -0.368 7.816 8.190 -0.010 0.000 0.426 52 S N 5.429 121.087 115.700 -0.070 0.000 2.584 52 S HA 0.056 4.628 4.470 -0.012 -0.109 0.270 52 S C 1.393 175.908 174.600 -0.141 0.000 1.346 52 S CA -0.784 57.382 58.200 -0.055 0.000 1.018 52 S CB 1.122 64.307 63.200 -0.024 0.000 0.899 52 S HN 0.047 8.322 8.310 -0.058 0.000 0.542 53 V N -0.191 119.670 119.914 -0.087 0.000 2.311 53 V HA -0.543 3.325 4.120 -0.421 0.000 0.256 53 V C 1.429 177.441 176.094 -0.136 0.000 1.077 53 V CA 3.769 65.997 62.300 -0.120 0.000 1.067 53 V CB -0.149 31.764 31.823 0.151 0.000 0.659 53 V HN 0.576 8.784 8.190 0.029 0.000 0.451 54 K N -0.108 120.251 120.400 -0.069 0.000 1.991 54 K HA -0.409 3.890 4.320 -0.034 0.000 0.212 54 K C 1.764 178.313 176.600 -0.086 0.000 1.049 54 K CA 3.788 60.043 56.287 -0.054 0.000 0.932 54 K CB -0.783 31.701 32.500 -0.028 0.000 0.717 54 K HN 0.029 8.228 8.250 -0.044 0.024 0.441 55 D N -0.747 119.591 120.400 -0.103 0.000 2.133 55 D HA -0.262 4.332 4.640 -0.076 0.000 0.192 55 D C 2.344 178.550 176.300 -0.157 0.000 1.001 55 D CA 3.299 57.233 54.000 -0.110 0.000 0.844 55 D CB -0.111 40.626 40.800 -0.106 0.000 0.944 55 D HN -0.365 7.868 8.370 -0.099 0.077 0.447 56 I N -1.348 119.054 120.570 -0.279 0.000 2.179 56 I HA -0.429 3.577 4.170 -0.274 0.000 0.242 56 I C 2.271 178.275 176.117 -0.190 0.000 1.088 56 I CA 1.657 62.744 61.300 -0.354 0.000 1.357 56 I CB -1.595 35.885 38.000 -0.866 0.000 1.051 56 I HN -0.164 7.776 8.210 -0.335 0.069 0.409 57 A N 1.065 123.802 122.820 -0.138 0.000 1.877 57 A HA -0.442 3.863 4.320 -0.026 0.000 0.216 57 A C 1.933 179.497 177.584 -0.033 0.000 1.186 57 A CA 3.225 55.233 52.037 -0.048 0.000 0.620 57 A CB -0.510 18.480 19.000 -0.017 0.000 0.822 57 A HN 0.387 8.252 8.150 -0.163 0.187 0.443 58 D N -0.544 119.831 120.400 -0.041 0.000 2.144 58 D HA -0.312 4.325 4.640 -0.005 0.000 0.199 58 D C 2.300 178.586 176.300 -0.023 0.000 0.984 58 D CA 2.961 56.948 54.000 -0.023 0.000 0.834 58 D CB -0.667 40.117 40.800 -0.026 0.000 0.955 58 D HN 0.325 8.550 8.370 -0.059 0.110 0.465 59 A N -1.205 121.588 122.820 -0.045 0.000 1.972 59 A HA -0.250 4.054 4.320 -0.026 0.000 0.219 59 A C 1.985 179.556 177.584 -0.022 0.000 1.169 59 A CA 2.815 54.830 52.037 -0.037 0.000 0.635 59 A CB -0.574 18.391 19.000 -0.058 0.000 0.810 59 A HN 0.318 8.243 8.150 -0.070 0.183 0.446 60 I N -0.908 119.649 120.570 -0.021 0.000 2.179 60 I HA -0.547 3.612 4.170 -0.018 0.000 0.242 60 I C 1.673 177.787 176.117 -0.004 0.000 1.088 60 I CA 4.291 65.582 61.300 -0.014 0.000 1.357 60 I CB 0.057 38.051 38.000 -0.009 0.000 1.051 60 I HN -0.191 7.841 8.210 -0.028 0.161 0.409 61 E N -0.404 119.806 120.200 0.016 0.000 2.204 61 E HA -0.309 4.285 4.350 0.079 -0.196 0.195 61 E C 2.026 178.656 176.600 0.050 0.000 0.990 61 E CA 2.323 58.754 56.400 0.051 0.000 0.821 61 E CB -0.437 29.296 29.700 0.055 0.000 0.750 61 E HN -0.385 7.891 8.360 0.008 0.089 0.477 62 D N -1.854 118.561 120.400 0.024 0.000 2.221 62 D HA -0.158 4.499 4.640 0.027 0.000 0.204 62 D C 0.554 176.870 176.300 0.026 0.000 0.982 62 D CA 2.418 56.431 54.000 0.021 0.000 0.857 62 D CB 0.280 41.084 40.800 0.006 0.000 0.934 62 D HN -0.253 8.030 8.370 0.010 0.093 0.475 63 Q N -2.270 117.539 119.800 0.016 0.000 2.618 63 Q HA 0.169 4.520 4.340 0.017 0.000 0.209 63 Q C 0.571 176.555 176.000 -0.026 0.000 0.797 63 Q CA 0.456 56.262 55.803 0.005 0.000 0.888 63 Q CB 2.886 31.622 28.738 -0.003 0.000 1.244 63 Q HN -0.069 8.046 8.270 0.007 0.159 0.626 64 G N -2.858 105.878 108.800 -0.106 0.000 2.782 64 G HA2 0.417 4.044 3.960 -0.555 0.000 0.201 64 G HA3 0.417 4.165 3.960 -0.353 0.000 0.201 64 G C -1.730 172.971 174.900 -0.332 0.000 1.374 64 G CA -1.056 43.820 45.100 -0.372 0.000 1.039 64 G HN -0.055 8.195 8.290 -0.066 0.000 0.576 65 Y N -5.431 114.881 120.300 0.021 0.000 3.007 65 Y HA 0.321 4.879 4.550 0.013 0.000 0.243 65 Y C -2.207 173.703 175.900 0.017 0.000 0.892 65 Y CA -1.549 56.560 58.100 0.016 0.000 1.136 65 Y CB -0.587 37.881 38.460 0.012 0.000 1.205 65 Y HN 0.458 8.236 8.280 -0.838 0.000 0.618 66 D N 1.095 121.490 120.400 -0.009 0.000 2.739 66 D HA 0.241 4.918 4.640 0.060 0.000 0.335 66 D C -1.567 174.743 176.300 0.017 0.000 1.216 66 D CA 0.101 54.104 54.000 0.005 0.000 0.808 66 D CB 0.222 40.982 40.800 -0.066 0.000 1.121 66 D HN -0.172 8.153 8.370 -0.075 0.000 0.499 67 V N 0.807 120.746 119.914 0.042 0.000 2.629 67 V HA 0.277 4.540 4.120 0.039 -0.119 0.263 67 V C -1.468 174.654 176.094 0.046 0.000 0.959 67 V CA -1.540 60.785 62.300 0.041 0.000 0.869 67 V CB 0.866 32.711 31.823 0.035 0.000 1.060 67 V HN -0.481 7.747 8.190 0.064 0.000 0.474 68 A N 8.334 131.181 122.820 0.044 0.000 1.848 68 A HA -0.180 4.165 4.320 0.041 0.000 0.217 68 A C -0.487 177.121 177.584 0.040 0.000 1.220 68 A CA 2.456 54.517 52.037 0.041 0.000 0.645 68 A CB 0.441 19.462 19.000 0.036 0.000 0.842 68 A HN 0.749 8.924 8.150 0.042 0.000 0.451 69 K N -9.020 111.407 120.400 0.045 0.000 4.871 69 K HA -0.029 4.326 4.320 0.059 0.000 0.634 69 K C -2.342 174.295 176.600 0.061 0.000 0.978 69 K CA -0.781 55.538 56.287 0.052 0.000 0.948 69 K CB 1.722 34.246 32.500 0.041 0.000 1.812 69 K HN -0.673 7.605 8.250 0.046 0.000 0.841 70 I N -0.256 120.357 120.570 0.072 0.000 2.576 70 I HA -0.034 4.409 4.170 0.087 -0.221 0.288 70 I C 0.098 176.243 176.117 0.045 0.000 1.126 70 I CA -0.136 61.210 61.300 0.076 0.000 1.362 70 I CB -1.575 36.482 38.000 0.095 0.000 1.419 70 I HN 0.201 8.453 8.210 0.070 0.000 0.533 71 E N 9.807 130.028 120.200 0.035 0.000 1.963 71 E HA 0.014 4.377 4.350 0.022 0.000 0.274 71 E C -0.525 176.082 176.600 0.012 0.000 1.061 71 E CA -1.000 55.413 56.400 0.021 0.000 0.847 71 E CB -0.290 29.421 29.700 0.019 0.000 1.083 71 E HN 0.491 8.874 8.360 0.038 0.000 0.402 72 G N 4.793 113.600 108.800 0.012 0.000 2.712 72 G HA2 -0.367 3.597 3.960 0.005 0.000 0.686 72 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.686 72 G C -0.824 174.077 174.900 0.003 0.000 1.321 72 G CA -0.820 44.283 45.100 0.004 0.000 0.813 72 G HN -0.445 7.855 8.290 0.016 0.000 0.599 73 R N 0.000 120.499 120.500 -0.001 0.000 2.786 73 R HA 0.000 4.345 4.340 0.008 0.000 0.208 73 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 73 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 73 R HN 0.000 8.269 8.270 -0.002 0.000 0.535