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 2yt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVCT ICQEEYSEAP NEMVICDKCG QGYHQLCHTP HIDSSVIDSD DATA SEQUENCE EKWLCRQCVF ATTTKR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.725 114.976 115.700 0.002 0.000 2.571 2 S HA 0.059 4.530 4.470 0.002 0.000 0.298 2 S C -0.789 173.812 174.600 0.002 0.000 1.280 2 S CA 0.840 59.041 58.200 0.002 0.000 1.052 2 S CB 1.084 64.285 63.200 0.002 0.000 0.799 2 S HN 0.385 8.696 8.310 0.002 0.000 0.501 3 S N 1.902 117.603 115.700 0.002 0.000 2.616 3 S HA 0.071 4.542 4.470 0.002 0.000 0.276 3 S C -0.102 174.500 174.600 0.003 0.000 1.159 3 S CA 0.021 58.222 58.200 0.002 0.000 1.000 3 S CB 0.777 63.979 63.200 0.002 0.000 1.117 3 S HN 0.105 8.416 8.310 0.003 0.000 0.464 4 G N 4.426 113.227 108.800 0.002 0.000 3.286 4 G HA2 0.384 4.346 3.960 0.003 0.000 0.173 4 G HA3 0.384 4.346 3.960 0.003 0.000 0.173 4 G C -0.916 173.985 174.900 0.002 0.000 1.704 4 G CA -0.140 44.961 45.100 0.003 0.000 1.041 4 G HN 0.172 8.463 8.290 0.002 0.000 0.561 5 S N -1.138 114.563 115.700 0.002 0.000 2.732 5 S HA 0.155 4.626 4.470 0.002 0.000 0.293 5 S C -0.903 173.696 174.600 -0.002 0.000 1.159 5 S CA -0.731 57.469 58.200 0.001 0.000 0.847 5 S CB 1.812 65.015 63.200 0.004 0.000 1.169 5 S HN -0.117 8.194 8.310 0.002 0.000 0.501 6 S N 0.903 116.601 115.700 -0.004 0.000 2.738 6 S HA 0.227 4.691 4.470 -0.011 0.000 0.284 6 S C 0.021 174.611 174.600 -0.015 0.000 1.146 6 S CA -0.291 57.902 58.200 -0.011 0.000 0.997 6 S CB 0.752 63.943 63.200 -0.014 0.000 1.081 6 S HN 0.129 8.438 8.310 -0.002 0.000 0.553 7 G N 0.886 109.668 108.800 -0.029 0.000 4.357 7 G HA2 0.051 3.988 3.960 -0.039 0.000 0.234 7 G HA3 0.051 3.993 3.960 -0.029 0.000 0.234 7 G C -2.309 172.549 174.900 -0.070 0.000 3.600 7 G CA 0.281 45.356 45.100 -0.040 0.000 0.615 7 G HN 0.146 8.416 8.290 -0.033 0.000 0.209 8 V N -1.933 117.925 119.914 -0.094 0.000 3.113 8 V HA 0.405 4.444 4.120 -0.135 0.000 0.316 8 V C -0.771 175.189 176.094 -0.223 0.000 1.125 8 V CA -3.166 59.054 62.300 -0.132 0.000 1.026 8 V CB 3.080 34.852 31.823 -0.085 0.000 1.080 8 V HN -0.492 7.647 8.190 -0.085 0.000 0.444 9 C N 0.908 120.028 119.300 -0.300 0.000 2.801 9 C HA -0.155 4.155 4.460 -0.563 -0.188 0.376 9 C C 1.574 176.354 174.990 -0.349 0.000 1.323 9 C CA 0.924 59.682 59.018 -0.433 0.000 2.170 9 C CB 0.312 27.787 27.740 -0.442 0.000 2.650 9 C HN 0.260 8.337 8.230 -0.254 0.000 0.736 10 T N 5.292 119.562 114.554 -0.473 0.000 3.010 10 T HA 0.121 4.334 4.350 -0.228 0.000 0.257 10 T C -0.245 174.358 174.700 -0.163 0.000 1.020 10 T CA 2.609 64.505 62.100 -0.340 0.000 0.938 10 T CB 0.433 69.001 68.868 -0.499 0.000 1.049 10 T HN 0.319 8.178 8.240 -0.635 0.000 0.522 11 I N 1.278 121.773 120.570 -0.125 0.000 2.947 11 I HA 0.027 4.201 4.170 0.007 0.000 0.263 11 I C 0.662 176.787 176.117 0.013 0.000 1.130 11 I CA 1.679 62.975 61.300 -0.007 0.000 1.448 11 I CB 0.960 38.997 38.000 0.061 0.000 1.222 11 I HN -0.303 7.790 8.210 -0.195 0.000 0.453 12 C N -2.933 116.381 119.300 0.022 0.000 3.230 12 C HA 0.270 4.758 4.460 0.047 0.000 0.300 12 C C -0.162 174.846 174.990 0.029 0.000 1.292 12 C CA -1.263 57.786 59.018 0.052 0.000 1.707 12 C CB 1.828 29.634 27.740 0.109 0.000 2.181 12 C HN -0.460 7.773 8.230 0.006 0.000 0.655 13 Q N -0.343 119.443 119.800 -0.022 0.000 2.464 13 Q HA -0.299 4.131 4.340 -0.087 -0.142 0.304 13 Q C -1.507 174.492 176.000 -0.000 0.000 1.401 13 Q CA 1.008 56.788 55.803 -0.038 0.000 0.806 13 Q CB -1.641 27.085 28.738 -0.021 0.000 1.134 13 Q HN 0.080 8.313 8.270 -0.061 0.000 0.411 14 E N -1.909 118.296 120.200 0.009 0.000 2.210 14 E HA 0.241 4.633 4.350 0.071 0.000 0.266 14 E C -0.284 176.296 176.600 -0.035 0.000 0.883 14 E CA -1.481 54.944 56.400 0.042 0.000 0.761 14 E CB 2.151 31.902 29.700 0.083 0.000 1.156 14 E HN -0.332 8.020 8.360 -0.013 0.000 0.412 15 E N 3.052 123.254 120.200 0.004 0.000 2.230 15 E HA -0.110 4.205 4.350 -0.057 0.000 0.192 15 E C -0.518 176.092 176.600 0.017 0.000 0.987 15 E CA 1.158 57.553 56.400 -0.009 0.000 0.841 15 E CB 0.717 30.428 29.700 0.018 0.000 0.783 15 E HN 0.533 8.927 8.360 0.056 0.000 0.481 16 Y N -0.199 120.144 120.300 0.071 0.000 2.805 16 Y HA -0.273 4.291 4.550 0.023 0.000 0.331 16 Y C -1.692 174.248 175.900 0.065 0.000 1.241 16 Y CA -1.090 57.032 58.100 0.036 0.000 1.546 16 Y CB 0.172 38.623 38.460 -0.014 0.000 1.248 16 Y HN -0.485 7.913 8.280 0.197 0.000 0.559 17 S N 3.668 119.473 115.700 0.176 0.000 2.647 17 S HA 0.110 4.592 4.470 0.020 0.000 0.300 17 S C -1.058 173.620 174.600 0.131 0.000 1.129 17 S CA -1.058 57.202 58.200 0.101 0.000 1.029 17 S CB 1.977 65.209 63.200 0.053 0.000 1.007 17 S HN 0.030 8.457 8.310 0.195 0.000 0.484 18 E N 6.184 126.458 120.200 0.122 0.000 2.454 18 E HA 0.214 4.595 4.350 0.052 0.000 0.315 18 E C -1.720 174.906 176.600 0.043 0.000 0.907 18 E CA 0.202 56.647 56.400 0.075 0.000 0.797 18 E CB 1.812 31.556 29.700 0.072 0.000 1.396 18 E HN 0.073 8.500 8.360 0.112 0.000 0.389 19 A N 6.321 129.154 122.820 0.020 0.000 2.567 19 A HA -0.093 4.413 4.320 0.002 -0.185 0.236 19 A C -0.589 176.995 177.584 0.000 0.000 1.088 19 A CA -0.285 51.755 52.037 0.005 0.000 0.776 19 A CB -0.613 18.385 19.000 -0.002 0.000 1.033 19 A HN 0.473 8.634 8.150 0.018 0.000 0.513 20 P HA -0.140 4.275 4.420 -0.009 0.000 0.239 20 P C -0.803 176.489 177.300 -0.014 0.000 1.184 20 P CA 0.234 63.327 63.100 -0.011 0.000 0.760 20 P CB 0.416 32.107 31.700 -0.015 0.000 0.884 21 N N 0.728 119.423 118.700 -0.009 0.000 2.623 21 N HA 0.009 4.739 4.740 -0.017 0.000 0.263 21 N C -0.832 174.682 175.510 0.007 0.000 1.218 21 N CA -1.782 51.260 53.050 -0.012 0.000 0.949 21 N CB -0.255 38.221 38.487 -0.019 0.000 1.270 21 N HN -0.457 7.826 8.380 -0.003 0.095 0.507 22 E N -0.409 119.798 120.200 0.013 0.000 2.435 22 E HA -0.126 4.248 4.350 0.039 0.000 0.256 22 E C -1.460 175.174 176.600 0.058 0.000 1.245 22 E CA 0.934 57.347 56.400 0.022 0.000 0.989 22 E CB 1.513 31.200 29.700 -0.021 0.000 0.983 22 E HN -0.729 7.678 8.360 -0.003 -0.049 0.480 23 M N -0.646 118.965 119.600 0.018 0.000 2.508 23 M HA 0.101 4.644 4.480 -0.095 -0.120 0.327 23 M C -1.424 174.752 176.300 -0.206 0.000 1.160 23 M CA -0.692 54.553 55.300 -0.092 0.000 0.980 23 M CB 2.240 34.747 32.600 -0.156 0.000 1.693 23 M HN 0.015 8.304 8.290 -0.000 0.000 0.452 24 V N 4.432 124.144 119.914 -0.337 0.000 2.588 24 V HA 0.271 4.201 4.120 -0.318 0.000 0.304 24 V C -1.639 174.282 176.094 -0.288 0.000 1.042 24 V CA -2.113 59.899 62.300 -0.480 0.000 0.877 24 V CB 3.069 34.220 31.823 -1.120 0.000 0.996 24 V HN 0.316 8.189 8.190 -0.332 0.118 0.425 25 I N 5.441 125.984 120.570 -0.045 0.000 2.385 25 I HA 0.223 4.731 4.170 0.224 -0.204 0.294 25 I C -0.668 175.714 176.117 0.441 0.000 0.988 25 I CA -2.675 58.733 61.300 0.179 0.000 1.265 25 I CB 0.253 38.313 38.000 0.101 0.000 1.388 25 I HN 0.125 8.298 8.210 -0.062 0.000 0.480 26 C N 8.450 128.079 119.300 0.548 0.000 2.593 26 C HA 0.136 5.089 4.460 0.488 -0.201 0.409 26 C C 0.911 176.014 174.990 0.189 0.000 1.304 26 C CA -0.508 58.748 59.018 0.396 0.000 2.007 26 C CB 1.784 29.659 27.740 0.224 0.000 2.614 26 C HN 0.420 8.966 8.230 0.526 0.000 0.585 27 D N 7.218 127.681 120.400 0.105 0.000 2.144 27 D HA -0.206 4.482 4.640 0.081 0.000 0.200 27 D C 1.101 177.420 176.300 0.030 0.000 0.978 27 D CA 2.980 57.016 54.000 0.061 0.000 0.833 27 D CB 0.377 41.195 40.800 0.031 0.000 0.961 27 D HN 0.068 8.481 8.370 0.071 0.000 0.470 28 K N -1.237 119.162 120.400 -0.001 0.000 1.992 28 K HA -0.140 4.178 4.320 -0.003 0.000 0.210 28 K C 1.986 178.600 176.600 0.024 0.000 1.036 28 K CA 2.043 58.327 56.287 -0.005 0.000 0.946 28 K CB 0.439 32.916 32.500 -0.039 0.000 0.742 28 K HN -0.411 7.820 8.250 -0.033 0.000 0.442 29 C N -1.856 117.467 119.300 0.039 0.000 2.418 29 C HA -0.133 4.360 4.460 0.054 0.000 0.280 29 C C 0.956 176.001 174.990 0.092 0.000 1.223 29 C CA 1.639 60.701 59.018 0.074 0.000 1.736 29 C CB -0.296 27.517 27.740 0.120 0.000 2.056 29 C HN -0.258 7.982 8.230 0.016 0.000 0.459 30 G N -4.929 103.951 108.800 0.134 0.000 2.255 30 G HA2 -0.282 3.916 3.960 0.119 0.000 0.196 30 G HA3 -0.282 3.727 3.960 0.083 0.000 0.196 30 G C -0.933 174.050 174.900 0.139 0.000 0.998 30 G CA -0.179 44.992 45.100 0.120 0.000 0.656 30 G HN 0.190 8.582 8.290 0.170 0.000 0.490 31 Q N 0.877 120.796 119.800 0.199 0.000 2.382 31 Q HA -0.029 4.329 4.340 0.031 0.000 0.229 31 Q C -0.758 175.356 176.000 0.190 0.000 1.006 31 Q CA 0.072 55.955 55.803 0.132 0.000 0.916 31 Q CB 0.891 29.681 28.738 0.086 0.000 1.235 31 Q HN -0.437 7.914 8.270 0.238 0.062 0.512 32 G N -2.580 106.155 108.800 -0.109 0.000 2.434 32 G HA2 0.551 4.768 3.960 0.103 0.000 0.330 32 G HA3 0.551 4.382 3.960 -0.215 0.000 0.330 32 G C -2.641 172.007 174.900 -0.419 0.000 1.155 32 G CA -1.187 43.839 45.100 -0.123 0.000 0.917 32 G HN -0.285 7.873 8.290 -0.220 0.000 0.493 33 Y N -2.829 117.336 120.300 -0.226 0.000 2.330 33 Y HA 0.209 4.660 4.550 -0.165 0.000 0.324 33 Y C -0.251 175.499 175.900 -0.249 0.000 1.093 33 Y CA -1.114 56.890 58.100 -0.161 0.000 1.103 33 Y CB 2.525 41.073 38.460 0.148 0.000 1.183 33 Y HN 0.378 8.512 8.280 -0.058 0.110 0.433 34 H N 4.092 123.168 119.070 0.010 0.000 2.771 34 H HA 0.146 4.831 4.556 -0.113 -0.196 0.364 34 H C 1.508 176.847 175.328 0.018 0.000 1.133 34 H CA 0.885 56.903 56.048 -0.050 0.000 1.423 34 H CB 0.947 30.658 29.762 -0.086 0.000 1.425 34 H HN 0.230 8.369 8.280 -0.236 0.000 0.606 35 Q N 1.820 121.684 119.800 0.107 0.000 2.226 35 Q HA -0.345 4.036 4.340 0.069 0.000 0.204 35 Q C 1.784 177.848 176.000 0.107 0.000 0.975 35 Q CA 3.716 59.563 55.803 0.073 0.000 0.866 35 Q CB 0.147 28.891 28.738 0.009 0.000 0.915 35 Q HN 0.534 8.860 8.270 0.094 0.000 0.440 36 L N -3.971 117.286 121.223 0.056 0.000 2.446 36 L HA -0.095 4.050 4.340 -0.326 0.000 0.219 36 L C 0.898 177.846 176.870 0.131 0.000 1.116 36 L CA 1.418 56.225 54.840 -0.055 0.000 0.844 36 L CB 0.132 42.142 42.059 -0.082 0.000 0.970 36 L HN -0.348 8.136 8.230 0.083 -0.204 0.457 37 C N -3.912 115.522 119.300 0.224 0.000 2.611 37 C HA -0.131 4.449 4.460 0.199 0.000 0.283 37 C C 0.330 175.501 174.990 0.301 0.000 1.340 37 C CA 0.330 59.495 59.018 0.244 0.000 1.716 37 C CB -0.269 27.612 27.740 0.234 0.000 2.134 37 C HN -0.907 7.293 8.230 0.239 0.173 0.526 38 H N 2.341 121.570 119.070 0.265 0.000 3.094 38 H HA -0.157 4.574 4.556 0.292 0.000 0.320 38 H C -1.323 174.138 175.328 0.222 0.000 1.000 38 H CA 1.702 57.911 56.048 0.268 0.000 1.413 38 H CB 1.192 31.112 29.762 0.264 0.000 1.405 38 H HN 0.268 8.699 8.280 0.424 0.104 0.586 39 T N 7.472 121.935 114.554 -0.151 0.000 2.809 39 T HA 0.311 4.733 4.350 -0.004 -0.075 0.284 39 T C -1.681 172.963 174.700 -0.093 0.000 0.992 39 T CA -2.347 59.710 62.100 -0.071 0.000 0.957 39 T CB 1.100 69.922 68.868 -0.077 0.000 0.942 39 T HN 0.089 8.036 8.240 -0.489 0.000 0.439 40 P HA 0.103 4.411 4.420 -0.186 0.000 0.273 40 P C -1.185 176.222 177.300 0.179 0.000 1.250 40 P CA -0.717 62.377 63.100 -0.009 0.000 0.793 40 P CB 0.857 32.560 31.700 0.005 0.000 1.011 41 H N -1.786 117.391 119.070 0.179 0.000 3.107 41 H HA -0.116 4.851 4.556 0.204 -0.289 0.301 41 H C 0.751 176.169 175.328 0.150 0.000 0.981 41 H CA -0.007 56.141 56.048 0.167 0.000 1.443 41 H CB -0.213 29.610 29.762 0.102 0.000 1.479 41 H HN 0.202 8.179 8.280 -0.505 0.000 0.564 42 I N 4.320 125.031 120.570 0.234 0.000 2.892 42 I HA -0.319 3.928 4.170 0.129 0.000 0.287 42 I C -0.250 175.905 176.117 0.063 0.000 1.205 42 I CA 0.619 61.967 61.300 0.080 0.000 1.409 42 I CB 0.610 38.513 38.000 -0.163 0.000 1.367 42 I HN 0.052 8.417 8.210 0.259 0.000 0.597 43 D N 2.976 123.405 120.400 0.049 0.000 2.277 43 D HA 0.183 4.852 4.640 0.048 0.000 0.250 43 D C 0.789 177.089 176.300 0.000 0.000 1.032 43 D CA -0.817 53.206 54.000 0.039 0.000 0.947 43 D CB 1.552 42.385 40.800 0.055 0.000 1.159 43 D HN -0.025 8.384 8.370 0.065 0.000 0.460 44 S N 3.852 119.553 115.700 0.002 0.000 2.368 44 S HA -0.275 4.176 4.470 -0.031 0.000 0.224 44 S C 1.598 176.196 174.600 -0.005 0.000 1.029 44 S CA 3.418 61.611 58.200 -0.011 0.000 0.988 44 S CB -0.649 62.549 63.200 -0.004 0.000 0.838 44 S HN 0.345 8.663 8.310 0.015 0.000 0.462 45 S N 2.106 117.813 115.700 0.011 0.000 2.393 45 S HA -0.273 4.205 4.470 0.013 0.000 0.234 45 S C 2.052 176.664 174.600 0.021 0.000 1.064 45 S CA 3.319 61.529 58.200 0.017 0.000 1.088 45 S CB -0.907 62.308 63.200 0.026 0.000 0.939 45 S HN 0.262 8.710 8.310 0.016 -0.129 0.448 46 V N -0.028 119.903 119.914 0.028 0.000 2.287 46 V HA -0.366 3.796 4.120 0.069 0.000 0.248 46 V C 1.545 177.646 176.094 0.012 0.000 1.053 46 V CA 2.951 65.280 62.300 0.048 0.000 1.027 46 V CB -0.406 31.472 31.823 0.091 0.000 0.646 46 V HN -0.711 7.490 8.190 0.028 0.006 0.447 47 I N -2.216 118.334 120.570 -0.034 0.000 2.133 47 I HA -0.502 3.636 4.170 -0.053 0.000 0.238 47 I C 1.599 177.706 176.117 -0.017 0.000 1.074 47 I CA 3.137 64.409 61.300 -0.046 0.000 1.342 47 I CB 0.018 37.974 38.000 -0.072 0.000 1.053 47 I HN -0.483 7.616 8.210 -0.044 0.084 0.404 48 D N -0.953 119.441 120.400 -0.011 0.000 2.192 48 D HA -0.316 4.322 4.640 -0.005 0.000 0.189 48 D C 1.185 177.487 176.300 0.004 0.000 1.007 48 D CA 2.571 56.569 54.000 -0.002 0.000 0.859 48 D CB 0.350 41.151 40.800 0.002 0.000 0.936 48 D HN -0.365 7.997 8.370 -0.014 0.000 0.447 49 S N -2.381 113.325 115.700 0.010 0.000 2.600 49 S HA -0.031 4.447 4.470 0.013 0.000 0.265 49 S C -0.820 173.791 174.600 0.019 0.000 1.325 49 S CA -0.288 57.921 58.200 0.016 0.000 1.002 49 S CB 1.399 64.612 63.200 0.021 0.000 0.921 49 S HN -0.621 7.702 8.310 0.012 -0.005 0.554 50 D N -0.739 119.672 120.400 0.020 0.000 2.434 50 D HA -0.005 4.648 4.640 0.022 0.000 0.232 50 D C -0.021 176.298 176.300 0.031 0.000 1.166 50 D CA -0.181 53.833 54.000 0.022 0.000 0.830 50 D CB -0.468 40.342 40.800 0.017 0.000 0.960 50 D HN 0.041 8.422 8.370 0.018 0.000 0.497 51 E N -0.254 119.970 120.200 0.040 0.000 2.349 51 E HA -0.025 4.348 4.350 0.038 0.000 0.262 51 E C -0.555 176.091 176.600 0.076 0.000 1.088 51 E CA -0.076 56.353 56.400 0.049 0.000 0.899 51 E CB 1.349 31.078 29.700 0.048 0.000 1.044 51 E HN -0.013 8.260 8.360 0.038 0.110 0.420 52 K N 0.885 121.328 120.400 0.072 0.000 2.270 52 K HA 0.008 4.397 4.320 0.116 0.000 0.276 52 K C -0.681 176.008 176.600 0.149 0.000 1.023 52 K CA 0.074 56.419 56.287 0.097 0.000 0.955 52 K CB 0.450 32.980 32.500 0.051 0.000 0.975 52 K HN 0.014 8.294 8.250 0.050 0.000 0.471 53 W N 2.626 123.909 121.300 -0.028 0.000 2.736 53 W HA 0.222 4.853 4.660 -0.048 0.000 0.335 53 W C -2.752 173.735 176.519 -0.054 0.000 1.059 53 W CA -0.485 56.831 57.345 -0.048 0.000 1.226 53 W CB 2.163 31.585 29.460 -0.064 0.000 1.416 53 W HN 0.019 8.375 8.180 0.293 0.000 0.505 54 L N 6.254 126.787 121.223 -1.150 0.000 2.365 54 L HA 0.294 4.153 4.340 -0.802 0.000 0.273 54 L C -0.442 175.292 176.870 -1.894 0.000 1.000 54 L CA -1.931 52.223 54.840 -1.142 0.000 0.819 54 L CB 3.020 44.751 42.059 -0.547 0.000 1.284 54 L HN -0.004 7.500 8.230 -1.210 0.000 0.418 55 C N 1.013 119.437 119.300 -1.460 0.000 2.820 55 C HA 0.080 3.929 4.460 -1.019 0.000 0.359 55 C C 1.293 176.087 174.990 -0.328 0.000 1.357 55 C CA -1.647 56.850 59.018 -0.868 0.000 2.197 55 C CB 1.594 28.998 27.740 -0.561 0.000 2.569 55 C HN 0.047 7.704 8.230 -0.954 0.000 0.753 56 R N 2.007 122.556 120.500 0.083 0.000 2.082 56 R HA -0.441 3.942 4.340 0.073 0.000 0.234 56 R C 1.939 178.221 176.300 -0.030 0.000 1.136 56 R CA 4.543 60.657 56.100 0.023 0.000 0.935 56 R CB -0.077 30.170 30.300 -0.088 0.000 0.842 56 R HN -0.108 8.396 8.270 0.390 0.000 0.430 57 Q N -1.812 117.939 119.800 -0.082 0.000 2.118 57 Q HA -0.329 3.971 4.340 -0.068 0.000 0.211 57 Q C 2.456 178.440 176.000 -0.028 0.000 0.998 57 Q CA 2.998 58.764 55.803 -0.060 0.000 0.872 57 Q CB -0.886 27.814 28.738 -0.063 0.000 0.925 57 Q HN 0.341 8.541 8.270 -0.117 0.000 0.414 58 C N -1.413 117.833 119.300 -0.089 0.000 2.476 58 C HA -0.166 4.261 4.460 -0.054 0.000 0.278 58 C C 2.646 177.589 174.990 -0.079 0.000 1.274 58 C CA 3.063 62.024 59.018 -0.096 0.000 1.713 58 C CB -0.924 26.714 27.740 -0.171 0.000 2.039 58 C HN -0.639 7.500 8.230 -0.144 0.004 0.484 59 V N 1.269 121.111 119.914 -0.121 0.000 2.219 59 V HA -0.524 3.516 4.120 -0.133 0.000 0.248 59 V C 1.367 177.456 176.094 -0.009 0.000 1.053 59 V CA 3.545 65.787 62.300 -0.096 0.000 1.009 59 V CB -0.549 31.208 31.823 -0.110 0.000 0.636 59 V HN 0.330 8.303 8.190 -0.183 0.108 0.445 60 F N -0.734 119.164 119.950 -0.086 0.000 2.135 60 F HA -0.469 4.028 4.527 -0.051 0.000 0.300 60 F C 0.415 176.181 175.800 -0.056 0.000 1.074 60 F CA 3.110 61.074 58.000 -0.060 0.000 1.262 60 F CB 0.069 39.036 39.000 -0.054 0.000 1.013 60 F HN 0.188 8.491 8.300 0.178 0.104 0.489 61 A N -5.297 117.606 122.820 0.138 0.000 2.728 61 A HA 0.009 4.376 4.320 0.078 0.000 0.258 61 A C -0.620 176.947 177.584 -0.029 0.000 1.454 61 A CA 0.142 52.216 52.037 0.061 0.000 1.146 61 A CB -1.837 17.202 19.000 0.066 0.000 0.985 61 A HN -0.328 7.790 8.150 0.145 0.120 0.603 62 T N 0.043 114.547 114.554 -0.084 0.000 3.040 62 T HA -0.027 4.281 4.350 -0.069 0.000 0.252 62 T C 0.291 174.934 174.700 -0.094 0.000 1.064 62 T CA 0.807 62.854 62.100 -0.088 0.000 1.110 62 T CB 0.694 69.502 68.868 -0.100 0.000 0.921 62 T HN -0.372 7.673 8.240 -0.127 0.119 0.480 63 T N 4.541 119.017 114.554 -0.131 0.000 2.963 63 T HA 0.251 4.550 4.350 -0.085 0.000 0.328 63 T C -1.385 173.248 174.700 -0.113 0.000 1.048 63 T CA -0.013 62.017 62.100 -0.117 0.000 1.033 63 T CB 0.701 69.488 68.868 -0.134 0.000 1.010 63 T HN -0.406 7.726 8.240 -0.179 0.000 0.469 64 T N 4.134 118.647 114.554 -0.067 0.000 2.829 64 T HA 0.200 4.520 4.350 -0.050 0.000 0.280 64 T C -0.167 174.513 174.700 -0.033 0.000 0.999 64 T CA -0.554 61.520 62.100 -0.043 0.000 0.983 64 T CB 1.466 70.323 68.868 -0.017 0.000 0.968 64 T HN 0.105 8.312 8.240 -0.056 0.000 0.446 65 K N 7.722 128.107 120.400 -0.025 0.000 2.319 65 K HA 0.170 4.477 4.320 -0.022 0.000 0.237 65 K C -0.347 176.247 176.600 -0.010 0.000 1.113 65 K CA -0.246 56.029 56.287 -0.020 0.000 1.072 65 K CB -0.215 32.273 32.500 -0.020 0.000 1.734 65 K HN 0.412 8.649 8.250 -0.023 0.000 0.429 66 R N 0.000 120.494 120.500 -0.010 0.000 2.786 66 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 66 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 66 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 66 R HN 0.000 8.262 8.270 -0.013 0.000 0.535