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 1hun_1_B DATA FIRST_RESID 1 DATA SEQUENCE APMGSDPPTA ccFSYTARKL PRNFVVDYYE TSSLcSQPAV VFQTKRSKQV DATA SEQUENCE cADPSESWVQ EYVYDLELN 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 1 A C 0.000 177.584 177.584 -0.000 0.000 0.000 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 2 P HA 0.051 4.471 4.420 -0.000 0.000 0.258 2 P C -1.199 176.101 177.300 -0.000 0.000 1.214 2 P CA 0.014 63.113 63.100 -0.000 0.000 0.872 2 P CB -0.641 31.059 31.700 -0.001 0.000 0.890 3 M N 3.972 123.572 119.600 0.000 0.000 1.855 3 M HA -0.001 4.479 4.480 -0.000 0.000 0.221 3 M C 0.703 177.003 176.300 0.000 0.000 1.275 3 M CA 0.072 55.372 55.300 0.000 0.000 0.937 3 M CB 1.050 33.651 32.600 0.001 0.000 1.279 3 M HN -0.026 8.264 8.290 0.000 0.000 0.490 4 G N -1.236 107.564 108.800 0.000 0.000 2.712 4 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.258 4 G HA3 -0.047 3.914 3.960 0.001 0.000 0.258 4 G C -1.024 173.876 174.900 0.001 0.000 1.241 4 G CA -0.635 44.465 45.100 0.000 0.000 0.923 4 G HN 0.001 8.291 8.290 0.001 0.000 0.548 5 S N -0.872 114.828 115.700 0.001 0.000 2.477 5 S HA -0.005 4.465 4.470 0.001 0.000 0.162 5 S C -0.404 174.197 174.600 0.001 0.000 0.909 5 S CA 0.629 58.830 58.200 0.001 0.000 1.147 5 S CB 0.892 64.092 63.200 -0.000 0.000 0.740 5 S HN -0.130 8.180 8.310 0.000 0.000 0.478 6 D N 0.183 120.584 120.400 0.002 0.000 3.118 6 D HA 0.305 4.947 4.640 0.004 0.000 0.259 6 D C -2.274 174.028 176.300 0.003 0.000 1.292 6 D CA -1.014 52.987 54.000 0.003 0.000 0.784 6 D CB 0.559 41.360 40.800 0.002 0.000 1.413 6 D HN -0.106 8.265 8.370 0.001 0.000 0.583 7 P HA 0.233 4.654 4.420 0.002 0.000 0.271 7 P C -1.384 175.920 177.300 0.006 0.000 1.244 7 P CA -1.058 62.044 63.100 0.003 0.000 0.793 7 P CB -0.695 31.008 31.700 0.004 0.000 0.984 8 P HA -0.049 4.376 4.420 0.007 0.000 0.310 8 P C -1.012 176.298 177.300 0.016 0.000 1.309 8 P CA -0.094 63.011 63.100 0.008 0.000 0.753 8 P CB 0.403 32.106 31.700 0.005 0.000 1.491 9 T N -1.334 113.233 114.554 0.022 0.000 3.295 9 T HA 0.048 4.420 4.350 0.035 0.000 0.331 9 T C -1.010 173.718 174.700 0.047 0.000 1.142 9 T CA -0.039 62.081 62.100 0.033 0.000 1.078 9 T CB 1.876 70.761 68.868 0.029 0.000 1.150 9 T HN -0.193 8.059 8.240 0.020 0.000 0.465 10 A N 6.859 129.718 122.820 0.065 0.000 2.897 10 A HA 0.116 4.480 4.320 0.075 0.000 0.287 10 A C -1.059 176.584 177.584 0.098 0.000 1.748 10 A CA -0.133 51.958 52.037 0.090 0.000 1.397 10 A CB -0.718 18.358 19.000 0.125 0.000 1.049 10 A HN 0.612 8.802 8.150 0.068 0.000 0.592 11 c N 0.934 119.583 118.600 0.081 0.000 2.355 11 c HA 0.231 4.837 4.570 0.060 0.000 0.332 11 c C 0.227 174.371 174.090 0.090 0.000 1.255 11 c CA -0.701 55.671 56.329 0.071 0.000 1.792 11 c CB 0.186 42.729 42.510 0.055 0.000 2.300 11 c HN -0.265 7.988 8.230 0.074 0.021 0.515 12 c N 2.275 120.905 118.600 0.050 0.000 2.644 12 c HA 0.059 4.670 4.570 0.069 0.000 0.417 12 c C 1.094 175.135 174.090 -0.081 0.000 1.304 12 c CA 0.728 57.038 56.329 -0.030 0.000 2.035 12 c CB -0.159 42.260 42.510 -0.151 0.000 2.673 12 c HN 0.538 8.792 8.230 0.040 0.000 0.602 13 F N 2.677 122.502 119.950 -0.208 0.000 2.717 13 F HA 0.126 4.568 4.527 -0.142 0.000 0.295 13 F C -0.546 175.051 175.800 -0.338 0.000 1.117 13 F CA 0.153 58.037 58.000 -0.194 0.000 1.361 13 F CB -0.170 38.763 39.000 -0.112 0.000 1.112 13 F HN 0.517 8.813 8.300 -0.008 0.000 0.594 14 S N -3.027 111.688 115.700 -1.641 0.000 3.003 14 S HA 0.182 3.941 4.470 -1.186 0.000 0.313 14 S C -2.016 171.522 174.600 -1.769 0.000 1.230 14 S CA -0.867 56.438 58.200 -1.491 0.000 0.977 14 S CB 0.922 63.462 63.200 -1.100 0.000 1.340 14 S HN -0.678 6.574 8.310 -1.765 0.000 0.608 15 Y N -3.079 117.040 120.300 -0.301 0.000 2.638 15 Y HA 0.123 4.590 4.550 -0.137 0.000 0.335 15 Y C -0.748 175.123 175.900 -0.049 0.000 1.155 15 Y CA -0.738 57.282 58.100 -0.134 0.000 1.046 15 Y CB 1.648 40.074 38.460 -0.058 0.000 1.303 15 Y HN -0.171 7.890 8.280 -0.366 0.000 0.460 16 T N 2.319 116.990 114.554 0.196 0.000 2.905 16 T HA -0.112 4.301 4.350 0.106 0.000 0.400 16 T C -0.045 174.744 174.700 0.148 0.000 1.098 16 T CA 0.498 62.691 62.100 0.154 0.000 1.095 16 T CB 0.624 69.604 68.868 0.186 0.000 1.281 16 T HN 0.351 8.742 8.240 0.252 0.000 0.515 17 A N -0.331 122.554 122.820 0.109 0.000 2.704 17 A HA 0.204 4.587 4.320 0.105 0.000 0.260 17 A C -1.193 176.414 177.584 0.038 0.000 1.144 17 A CA 0.071 52.157 52.037 0.081 0.000 0.985 17 A CB 1.876 20.910 19.000 0.056 0.000 1.256 17 A HN 0.309 8.514 8.150 0.093 0.000 0.598 18 R N -0.438 120.072 120.500 0.017 0.000 2.564 18 R HA 0.242 4.516 4.340 -0.110 0.000 0.284 18 R C -1.320 174.854 176.300 -0.210 0.000 1.031 18 R CA -0.665 55.380 56.100 -0.092 0.000 0.904 18 R CB 2.723 32.969 30.300 -0.091 0.000 1.199 18 R HN -0.665 7.640 8.270 0.059 0.000 0.443 19 K N 3.262 123.369 120.400 -0.488 0.000 2.451 19 K HA -0.086 3.410 4.320 -1.375 0.000 0.280 19 K C -0.340 175.841 176.600 -0.698 0.000 1.020 19 K CA 0.189 55.807 56.287 -1.115 0.000 1.008 19 K CB 0.339 31.848 32.500 -1.651 0.000 0.917 19 K HN 0.067 8.055 8.250 -0.437 0.000 0.478 20 L N 6.277 127.134 121.223 -0.610 0.000 2.410 20 L HA 0.134 4.417 4.340 -0.094 0.000 0.273 20 L C -1.801 174.982 176.870 -0.145 0.000 1.144 20 L CA -2.232 52.494 54.840 -0.190 0.000 0.863 20 L CB -0.632 41.449 42.059 0.037 0.000 1.140 20 L HN 0.067 7.835 8.230 -0.769 0.000 0.463 21 P HA -0.042 4.400 4.420 0.038 0.000 0.266 21 P C 0.415 177.830 177.300 0.190 0.000 1.195 21 P CA -0.467 62.667 63.100 0.056 0.000 0.768 21 P CB 0.813 32.519 31.700 0.009 0.000 0.838 22 R N 3.743 124.356 120.500 0.189 0.000 2.139 22 R HA -0.522 3.910 4.340 0.154 0.000 0.243 22 R C 0.757 177.116 176.300 0.098 0.000 1.145 22 R CA 3.713 59.868 56.100 0.092 0.000 0.976 22 R CB -0.212 30.028 30.300 -0.100 0.000 0.866 22 R HN 0.371 8.733 8.270 0.153 0.000 0.449 23 N N -2.803 115.961 118.700 0.106 0.000 2.567 23 N HA -0.140 4.652 4.740 0.087 0.000 0.195 23 N C -0.484 175.171 175.510 0.241 0.000 1.242 23 N CA 0.884 54.007 53.050 0.122 0.000 0.884 23 N CB -0.297 38.244 38.487 0.090 0.000 1.007 23 N HN -0.275 8.136 8.380 0.088 0.022 0.450 24 F N -1.212 118.757 119.950 0.030 0.000 2.811 24 F HA 0.158 4.709 4.527 0.040 0.000 0.342 24 F C -2.110 173.730 175.800 0.068 0.000 1.203 24 F CA -0.830 57.193 58.000 0.038 0.000 1.173 24 F CB 1.959 40.967 39.000 0.014 0.000 1.094 24 F HN -0.066 8.150 8.300 0.250 0.235 0.510 25 V N 1.235 121.183 119.914 0.056 0.000 2.595 25 V HA 0.306 4.658 4.120 0.031 -0.215 0.269 25 V C -0.549 175.603 176.094 0.097 0.000 0.982 25 V CA -0.685 61.660 62.300 0.075 0.000 0.873 25 V CB 1.522 33.423 31.823 0.131 0.000 1.051 25 V HN -0.545 7.701 8.190 0.093 0.000 0.466 26 V N 1.220 121.170 119.914 0.060 0.000 3.406 26 V HA 0.154 4.315 4.120 0.068 0.000 0.263 26 V C -0.234 175.940 176.094 0.134 0.000 1.172 26 V CA -0.279 62.065 62.300 0.073 0.000 1.140 26 V CB 0.520 32.361 31.823 0.030 0.000 0.784 26 V HN -0.076 8.116 8.190 0.004 0.000 0.467 27 D N -2.222 118.303 120.400 0.207 0.000 2.879 27 D HA 0.217 5.075 4.640 0.364 0.000 0.346 27 D C -2.476 174.114 176.300 0.484 0.000 1.390 27 D CA 0.064 54.251 54.000 0.312 0.000 0.838 27 D CB 2.423 43.330 40.800 0.178 0.000 1.416 27 D HN -0.668 7.777 8.370 0.204 0.047 0.493 28 Y N -4.426 115.981 120.300 0.178 0.000 2.853 28 Y HA 0.587 5.412 4.550 0.195 -0.158 0.326 28 Y C -2.823 173.172 175.900 0.158 0.000 1.384 28 Y CA -2.179 56.016 58.100 0.159 0.000 1.077 28 Y CB 2.369 40.879 38.460 0.084 0.000 1.395 28 Y HN -0.157 8.332 8.280 0.349 0.000 0.451 29 Y N -2.215 117.904 120.300 -0.302 0.000 2.521 29 Y HA 0.288 4.478 4.550 -0.601 0.000 0.328 29 Y C -2.825 172.959 175.900 -0.193 0.000 1.151 29 Y CA -0.514 57.365 58.100 -0.368 0.000 1.054 29 Y CB 3.615 41.967 38.460 -0.181 0.000 1.338 29 Y HN 0.962 9.197 8.280 0.097 0.103 0.453 30 E N 5.959 125.513 120.200 -1.076 0.000 2.250 30 E HA 0.413 4.588 4.350 -0.470 -0.107 0.269 30 E C 0.030 175.983 176.600 -1.078 0.000 1.018 30 E CA -1.324 54.619 56.400 -0.762 0.000 0.873 30 E CB 2.471 31.929 29.700 -0.403 0.000 1.134 30 E HN 0.069 7.808 8.360 -1.035 0.000 0.403 31 T N 1.315 115.573 114.554 -0.494 0.000 2.885 31 T HA 0.037 4.267 4.350 -0.200 0.000 0.356 31 T C 0.184 174.780 174.700 -0.172 0.000 1.137 31 T CA -0.015 61.933 62.100 -0.254 0.000 1.014 31 T CB 1.061 69.878 68.868 -0.084 0.000 1.410 31 T HN 0.048 8.091 8.240 -0.328 0.000 0.532 32 S N 2.182 117.856 115.700 -0.044 0.000 2.232 32 S HA 0.174 4.632 4.470 -0.019 0.000 0.240 32 S C -0.249 174.334 174.600 -0.028 0.000 1.224 32 S CA 0.618 58.809 58.200 -0.016 0.000 1.019 32 S CB 0.835 64.049 63.200 0.023 0.000 1.039 32 S HN 0.121 8.427 8.310 -0.006 0.000 0.439 33 S N -0.472 115.222 115.700 -0.010 0.000 2.874 33 S HA 0.065 4.525 4.470 -0.017 0.000 0.271 33 S C 1.117 175.716 174.600 -0.001 0.000 1.061 33 S CA 1.114 59.307 58.200 -0.011 0.000 1.029 33 S CB 0.251 63.444 63.200 -0.013 0.000 0.925 33 S HN 0.185 8.496 8.310 0.001 0.000 0.459 34 L N 2.275 123.500 121.223 0.004 0.000 1.991 34 L HA -0.284 4.059 4.340 0.005 0.000 0.221 34 L C 0.503 177.379 176.870 0.009 0.000 1.079 34 L CA 1.714 56.558 54.840 0.007 0.000 0.778 34 L CB -0.431 41.634 42.059 0.010 0.000 0.893 34 L HN -0.381 7.851 8.230 0.005 0.000 0.437 35 c N -3.315 115.293 118.600 0.013 0.000 2.648 35 c HA 0.056 4.636 4.570 0.017 0.000 0.415 35 c C 1.946 176.045 174.090 0.015 0.000 1.366 35 c CA -1.598 54.741 56.329 0.017 0.000 1.756 35 c CB 0.098 42.623 42.510 0.025 0.000 2.549 35 c HN -0.019 8.219 8.230 0.015 0.000 0.597 36 S N 4.906 120.615 115.700 0.015 0.000 3.054 36 S HA -0.151 4.324 4.470 0.008 0.000 0.243 36 S C -0.590 174.021 174.600 0.018 0.000 1.013 36 S CA 1.379 59.587 58.200 0.013 0.000 1.119 36 S CB -1.705 61.502 63.200 0.012 0.000 0.838 36 S HN 0.515 8.835 8.310 0.016 0.000 0.505 37 Q N -1.713 118.101 119.800 0.024 0.000 3.712 37 Q HA 0.396 4.756 4.340 0.034 0.000 0.242 37 Q C -2.668 173.356 176.000 0.041 0.000 0.837 37 Q CA -2.723 53.103 55.803 0.039 0.000 0.826 37 Q CB -0.448 28.325 28.738 0.058 0.000 1.529 37 Q HN -0.237 7.906 8.270 0.021 0.140 0.405 38 P HA -0.101 4.318 4.420 -0.001 0.000 0.275 38 P C -1.722 175.587 177.300 0.014 0.000 1.270 38 P CA -0.466 62.633 63.100 -0.003 0.000 0.791 38 P CB 0.797 32.476 31.700 -0.034 0.000 1.089 39 A N -4.247 118.563 122.820 -0.017 0.000 2.544 39 A HA 0.180 4.478 4.320 -0.037 0.000 0.291 39 A C -2.541 174.986 177.584 -0.094 0.000 1.055 39 A CA -0.097 51.937 52.037 -0.006 0.000 0.651 39 A CB 2.392 21.496 19.000 0.173 0.000 1.296 39 A HN 0.677 8.792 8.150 -0.058 0.000 0.431 40 V N -1.240 118.588 119.914 -0.145 0.000 2.539 40 V HA 0.131 4.122 4.120 -0.215 0.000 0.292 40 V C -1.473 174.472 176.094 -0.248 0.000 1.045 40 V CA -0.502 61.650 62.300 -0.247 0.000 0.945 40 V CB 2.158 33.748 31.823 -0.388 0.000 0.993 40 V HN -0.371 7.734 8.190 -0.141 0.000 0.464 41 V N 4.897 124.684 119.914 -0.210 0.000 2.407 41 V HA 0.500 4.836 4.120 -0.001 -0.216 0.291 41 V C -0.962 175.115 176.094 -0.027 0.000 1.018 41 V CA -2.340 59.936 62.300 -0.040 0.000 0.842 41 V CB 0.714 32.636 31.823 0.165 0.000 0.996 41 V HN 0.904 8.882 8.190 -0.195 0.095 0.426 42 F N 7.754 127.844 119.950 0.234 0.000 2.394 42 F HA 0.193 4.915 4.527 0.324 0.000 0.340 42 F C -0.487 175.418 175.800 0.176 0.000 1.105 42 F CA -0.698 57.451 58.000 0.249 0.000 1.124 42 F CB 1.259 40.410 39.000 0.252 0.000 1.145 42 F HN 0.996 9.346 8.300 0.228 0.087 0.505 43 Q N 3.978 123.995 119.800 0.362 0.000 2.303 43 Q HA 0.593 5.223 4.340 0.123 -0.216 0.257 43 Q C 0.332 176.358 176.000 0.044 0.000 0.941 43 Q CA -0.714 55.185 55.803 0.160 0.000 0.931 43 Q CB 1.816 30.628 28.738 0.123 0.000 1.215 43 Q HN 0.657 9.089 8.270 0.460 0.115 0.437 44 T N 1.768 116.244 114.554 -0.129 0.000 2.990 44 T HA 0.213 4.453 4.350 -0.466 -0.170 0.296 44 T C 0.031 174.449 174.700 -0.470 0.000 1.189 44 T CA -2.139 59.642 62.100 -0.531 0.000 0.938 44 T CB 1.829 70.015 68.868 -1.137 0.000 1.994 44 T HN -0.207 7.985 8.240 -0.081 0.000 0.584 45 K N -2.507 117.455 120.400 -0.731 0.000 2.424 45 K HA 0.130 4.350 4.320 -0.166 0.000 0.198 45 K C 0.407 176.938 176.600 -0.115 0.000 1.190 45 K CA 1.191 57.313 56.287 -0.275 0.000 0.935 45 K CB 0.813 33.234 32.500 -0.132 0.000 1.087 45 K HN 0.132 7.443 8.250 -1.566 0.000 0.524 46 R N -0.415 120.044 120.500 -0.069 0.000 2.997 46 R HA 0.288 4.684 4.340 0.094 0.000 0.358 46 R C -1.447 174.950 176.300 0.162 0.000 1.191 46 R CA -0.341 55.854 56.100 0.158 0.000 1.113 46 R CB -0.611 29.893 30.300 0.339 0.000 1.433 46 R HN -0.150 7.882 8.270 -0.397 0.000 0.584 47 S N -1.432 114.293 115.700 0.041 0.000 4.438 47 S HA 0.071 4.598 4.470 0.094 0.000 0.233 47 S C -1.078 173.536 174.600 0.023 0.000 1.080 47 S CA -0.531 57.710 58.200 0.069 0.000 1.101 47 S CB 2.029 65.303 63.200 0.124 0.000 1.989 47 S HN -0.332 7.895 8.310 -0.035 0.062 0.546 48 K N -0.265 120.150 120.400 0.024 0.000 3.037 48 K HA 0.154 4.471 4.320 -0.006 0.000 0.267 48 K C -2.412 174.210 176.600 0.035 0.000 2.485 48 K CA 1.035 57.331 56.287 0.015 0.000 1.453 48 K CB 0.775 33.288 32.500 0.023 0.000 2.739 48 K HN 0.219 8.495 8.250 0.043 0.000 0.418 49 Q N -1.550 118.294 119.800 0.072 0.000 2.345 49 Q HA 0.679 5.302 4.340 0.140 -0.199 0.275 49 Q C -1.217 174.878 176.000 0.158 0.000 1.063 49 Q CA -1.371 54.504 55.803 0.120 0.000 0.819 49 Q CB 3.421 32.221 28.738 0.104 0.000 1.356 49 Q HN -0.321 7.994 8.270 0.075 0.000 0.418 50 V N 1.478 121.520 119.914 0.214 0.000 2.531 50 V HA 0.262 4.491 4.120 0.182 0.000 0.301 50 V C -1.175 175.054 176.094 0.226 0.000 1.034 50 V CA -1.379 61.058 62.300 0.228 0.000 0.865 50 V CB 2.755 34.754 31.823 0.294 0.000 0.995 50 V HN 0.656 8.890 8.190 0.251 0.107 0.424 51 c N 6.809 125.508 118.600 0.164 0.000 2.657 51 c HA 0.367 5.150 4.570 0.124 -0.139 0.404 51 c C -0.734 173.529 174.090 0.288 0.000 1.291 51 c CA 0.742 57.168 56.329 0.163 0.000 2.218 51 c CB -0.284 42.246 42.510 0.034 0.000 2.687 51 c HN 0.921 9.223 8.230 0.121 0.000 0.634 52 A N 0.572 123.539 122.820 0.245 0.000 2.455 52 A HA 0.251 4.717 4.320 0.244 0.000 0.300 52 A C -2.558 174.918 177.584 -0.180 0.000 1.040 52 A CA -1.021 51.097 52.037 0.135 0.000 0.697 52 A CB 3.510 22.579 19.000 0.114 0.000 1.265 52 A HN 0.711 8.953 8.150 0.154 0.000 0.407 53 D N 3.468 123.565 120.400 -0.504 0.000 2.382 53 D HA 0.168 4.213 4.640 -0.992 0.000 0.259 53 D C -0.019 176.015 176.300 -0.442 0.000 1.224 53 D CA -2.192 51.356 54.000 -0.754 0.000 0.894 53 D CB 1.360 41.702 40.800 -0.764 0.000 1.127 53 D HN 0.474 8.632 8.370 -0.354 0.000 0.487 54 P HA -0.037 4.196 4.420 -0.311 0.000 0.231 54 P C -0.298 176.852 177.300 -0.250 0.000 1.158 54 P CA 0.837 63.771 63.100 -0.276 0.000 0.763 54 P CB 0.034 31.618 31.700 -0.193 0.000 0.805 55 S N -2.429 113.119 115.700 -0.253 0.000 2.489 55 S HA -0.075 4.306 4.470 -0.149 0.000 0.228 55 S C 0.054 174.543 174.600 -0.185 0.000 0.995 55 S CA 1.305 59.394 58.200 -0.186 0.000 0.934 55 S CB 0.336 63.437 63.200 -0.164 0.000 0.771 55 S HN 0.029 8.457 8.310 -0.302 -0.299 0.522 56 E N 2.307 122.347 120.200 -0.267 0.000 2.180 56 E HA 0.085 4.364 4.350 -0.118 0.000 0.283 56 E C 0.707 177.118 176.600 -0.316 0.000 1.061 56 E CA -0.377 55.865 56.400 -0.263 0.000 0.861 56 E CB 0.322 29.799 29.700 -0.371 0.000 1.056 56 E HN -0.585 7.427 8.360 -0.334 0.148 0.407 57 S N 8.024 123.650 115.700 -0.125 0.000 2.387 57 S HA -0.408 4.010 4.470 -0.087 0.000 0.230 57 S C 1.432 176.019 174.600 -0.022 0.000 1.035 57 S CA 3.247 61.410 58.200 -0.062 0.000 1.014 57 S CB -0.135 63.074 63.200 0.015 0.000 0.836 57 S HN 0.648 8.924 8.310 -0.057 0.000 0.466 58 W N -0.840 120.469 121.300 0.016 0.000 2.392 58 W HA 0.029 4.764 4.660 0.124 0.000 0.279 58 W C 1.073 177.622 176.519 0.049 0.000 1.225 58 W CA 1.405 58.772 57.345 0.038 0.000 1.233 58 W CB -0.838 28.584 29.460 -0.062 0.000 1.122 58 W HN 0.116 8.375 8.180 0.152 0.013 0.561 59 V N 2.756 122.033 119.914 -1.061 0.000 2.307 59 V HA -0.534 2.951 4.120 -1.058 0.000 0.245 59 V C 2.197 178.194 176.094 -0.163 0.000 1.045 59 V CA 3.837 65.595 62.300 -0.904 0.000 1.024 59 V CB -0.639 30.608 31.823 -0.961 0.000 0.651 59 V HN -0.197 7.098 8.190 -1.261 0.139 0.449 60 Q N -0.441 119.268 119.800 -0.152 0.000 2.170 60 Q HA -0.410 3.908 4.340 -0.037 0.000 0.203 60 Q C 1.825 177.886 176.000 0.101 0.000 0.976 60 Q CA 3.086 58.872 55.803 -0.028 0.000 0.858 60 Q CB -0.429 28.276 28.738 -0.055 0.000 0.907 60 Q HN -0.526 7.523 8.270 -0.245 0.075 0.433 61 E N 0.445 120.744 120.200 0.166 0.000 2.047 61 E HA -0.333 4.111 4.350 0.157 0.000 0.191 61 E C 2.314 179.115 176.600 0.334 0.000 0.987 61 E CA 3.212 59.758 56.400 0.244 0.000 0.799 61 E CB -0.025 29.853 29.700 0.296 0.000 0.752 61 E HN -0.245 8.095 8.360 0.131 0.099 0.449 62 Y N -1.827 118.582 120.300 0.183 0.000 2.274 62 Y HA -0.295 4.332 4.550 0.128 0.000 0.290 62 Y C 2.690 178.668 175.900 0.131 0.000 1.145 62 Y CA 3.028 61.229 58.100 0.168 0.000 1.203 62 Y CB -0.310 38.244 38.460 0.157 0.000 0.984 62 Y HN -0.084 8.660 8.280 0.773 0.000 0.533 63 V N -0.203 119.868 119.914 0.261 0.000 2.358 63 V HA -0.506 3.459 4.120 -0.258 0.000 0.246 63 V C 1.300 177.383 176.094 -0.017 0.000 1.047 63 V CA 4.172 66.442 62.300 -0.049 0.000 1.035 63 V CB -0.589 31.163 31.823 -0.118 0.000 0.658 63 V HN -0.334 8.026 8.190 0.308 0.015 0.452 64 Y N 0.956 121.241 120.300 -0.026 0.000 2.181 64 Y HA -0.560 3.973 4.550 -0.030 0.000 0.288 64 Y C 1.585 177.470 175.900 -0.026 0.000 1.146 64 Y CA 4.245 62.332 58.100 -0.023 0.000 1.164 64 Y CB -0.092 38.366 38.460 -0.004 0.000 0.982 64 Y HN -0.377 7.971 8.280 0.255 0.085 0.515 65 D N -0.993 119.450 120.400 0.072 0.000 2.178 65 D HA -0.343 4.281 4.640 -0.027 0.000 0.201 65 D C 1.644 177.901 176.300 -0.073 0.000 0.980 65 D CA 4.224 58.208 54.000 -0.027 0.000 0.842 65 D CB -0.235 40.524 40.800 -0.068 0.000 0.948 65 D HN -0.381 8.083 8.370 0.157 0.000 0.472 66 L N -2.500 118.686 121.223 -0.061 0.000 2.156 66 L HA -0.190 4.155 4.340 0.008 0.000 0.208 66 L C 2.173 179.014 176.870 -0.049 0.000 1.095 66 L CA 2.417 57.236 54.840 -0.034 0.000 0.770 66 L CB 0.185 42.197 42.059 -0.079 0.000 0.914 66 L HN -0.472 7.617 8.230 -0.045 0.114 0.439 67 E N -2.779 117.339 120.200 -0.136 0.000 2.208 67 E HA -0.283 4.039 4.350 -0.046 0.000 0.193 67 E C 1.257 177.751 176.600 -0.177 0.000 0.988 67 E CA 2.241 58.552 56.400 -0.147 0.000 0.828 67 E CB 0.492 30.043 29.700 -0.249 0.000 0.763 67 E HN -0.479 7.645 8.360 -0.179 0.129 0.478 68 L N -1.524 119.564 121.223 -0.226 0.000 2.044 68 L HA -0.156 4.078 4.340 -0.177 0.000 0.218 68 L C 0.818 177.639 176.870 -0.081 0.000 1.133 68 L CA 1.171 55.909 54.840 -0.170 0.000 1.742 68 L CB 0.354 42.312 42.059 -0.169 0.000 1.442 68 L HN -0.575 7.377 8.230 -0.254 0.125 0.839 69 N N 0.000 118.666 118.700 -0.057 0.000 1.763 69 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 69 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 69 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 69 N HN 0.000 8.342 8.380 -0.063 0.000 0.667