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 1kdu_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXcYEGNGHF YRGKASTDTM GRPcLPWNSA XTVLQQTYHX AHRSDLGLGH DATA SEQUENCE NYcRNPDNRR XRPWcYVVGL KPLVQEcMVH DcAD 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 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 -1 T C 0.000 174.674 174.700 -0.043 0.000 1.109 -1 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 -1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 Y N 3.215 123.461 120.300 -0.090 0.000 2.595 2 Y HA 0.005 4.401 4.550 -0.257 0.000 0.336 2 Y C -1.197 174.599 175.900 -0.173 0.000 0.996 2 Y CA -0.979 57.023 58.100 -0.164 0.000 1.260 2 Y CB 0.307 38.702 38.460 -0.107 0.000 1.108 2 Y HN -0.151 8.186 8.280 0.096 0.000 0.509 3 E N 7.819 127.966 120.200 -0.088 0.000 1.795 3 E HA -0.132 4.186 4.350 -0.053 0.000 0.261 3 E C -0.025 176.535 176.600 -0.066 0.000 1.238 3 E CA 0.250 56.601 56.400 -0.082 0.000 1.001 3 E CB -1.370 28.254 29.700 -0.127 0.000 1.065 3 E HN 0.381 8.591 8.360 -0.250 0.000 0.418 4 G N 5.795 114.572 108.800 -0.039 0.000 2.601 4 G HA2 -0.363 3.559 3.960 -0.064 0.000 0.224 4 G HA3 -0.363 3.535 3.960 -0.104 0.000 0.224 4 G C -0.816 174.022 174.900 -0.104 0.000 1.171 4 G CA 0.008 45.062 45.100 -0.076 0.000 1.009 4 G HN -0.041 8.221 8.290 -0.019 0.017 0.589 5 N N 4.343 122.932 118.700 -0.184 0.000 2.445 5 N HA 0.070 4.716 4.740 -0.327 -0.103 0.204 5 N C -0.214 175.062 175.510 -0.390 0.000 1.098 5 N CA -0.336 52.547 53.050 -0.280 0.000 0.859 5 N CB 2.408 40.778 38.487 -0.196 0.000 1.249 5 N HN 0.166 8.419 8.380 -0.211 0.000 0.462 6 G N 0.105 108.676 108.800 -0.382 0.000 3.429 6 G HA2 -0.296 3.305 3.960 -0.598 0.000 0.605 6 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.605 6 G C -0.482 174.174 174.900 -0.406 0.000 0.973 6 G CA -0.046 44.827 45.100 -0.378 0.000 0.774 6 G HN -0.211 7.824 8.290 -0.424 0.000 0.422 7 H N 2.020 120.916 119.070 -0.290 0.000 2.320 7 H HA -0.103 4.446 4.556 -0.167 -0.093 0.312 7 H C 0.948 176.171 175.328 -0.174 0.000 1.051 7 H CA 1.042 56.948 56.048 -0.236 0.000 1.339 7 H CB 0.114 29.762 29.762 -0.189 0.000 1.437 7 H HN 0.064 7.345 8.280 -1.664 0.000 0.538 8 F N -5.417 114.706 119.950 0.289 0.000 2.773 8 F HA 0.058 4.610 4.527 0.041 0.000 0.304 8 F C -0.067 175.799 175.800 0.110 0.000 1.129 8 F CA -1.881 56.191 58.000 0.120 0.000 1.378 8 F CB -1.147 37.894 39.000 0.067 0.000 1.095 8 F HN -0.376 7.569 8.300 -0.591 0.000 0.565 9 Y N 4.284 124.538 120.300 -0.077 0.000 2.517 9 Y HA -0.151 4.479 4.550 0.133 0.000 0.341 9 Y C -0.353 175.597 175.900 0.083 0.000 1.247 9 Y CA 0.300 58.420 58.100 0.034 0.000 1.774 9 Y CB -1.488 36.955 38.460 -0.028 0.000 1.641 9 Y HN -0.406 7.744 8.280 -0.069 0.089 0.457 10 R N 3.770 124.304 120.500 0.057 0.000 2.278 10 R HA -0.378 3.956 4.340 -0.011 0.000 0.246 10 R C -1.250 175.096 176.300 0.077 0.000 0.892 10 R CA 0.723 56.842 56.100 0.032 0.000 0.773 10 R CB -2.166 28.127 30.300 -0.012 0.000 2.040 10 R HN -0.304 7.935 8.270 -0.001 0.031 0.538 11 G N -0.788 108.011 108.800 -0.002 0.000 4.873 11 G HA2 0.036 4.019 3.960 0.038 0.000 0.314 11 G HA3 0.036 4.040 3.960 -0.067 -0.084 0.314 11 G C -0.967 173.873 174.900 -0.100 0.000 1.426 11 G CA -0.483 44.600 45.100 -0.028 0.000 1.136 11 G HN 0.223 8.490 8.290 -0.039 0.000 0.589 12 K N 1.694 121.981 120.400 -0.187 0.000 2.598 12 K HA 0.127 3.945 4.320 -0.837 0.000 0.226 12 K C -1.904 174.373 176.600 -0.538 0.000 1.156 12 K CA -1.246 54.694 56.287 -0.578 0.000 1.122 12 K CB -1.212 31.005 32.500 -0.472 0.000 1.739 12 K HN -0.071 8.048 8.250 -0.120 0.059 0.472 13 A N 2.360 125.070 122.820 -0.184 0.000 2.385 13 A HA 0.301 4.621 4.320 0.000 0.000 0.290 13 A C -1.446 176.386 177.584 0.414 0.000 1.094 13 A CA -0.445 51.641 52.037 0.082 0.000 0.729 13 A CB 2.454 21.503 19.000 0.081 0.000 1.194 13 A HN -0.682 7.437 8.150 0.027 0.048 0.442 14 S N 1.910 117.883 115.700 0.455 0.000 2.526 14 S HA 0.127 4.852 4.470 0.332 -0.056 0.247 14 S C -0.789 173.920 174.600 0.181 0.000 1.076 14 S CA -0.884 57.526 58.200 0.350 0.000 1.105 14 S CB -0.122 63.263 63.200 0.307 0.000 0.793 14 S HN 0.486 9.000 8.310 0.341 0.000 0.458 15 T N -0.910 113.740 114.554 0.160 0.000 3.293 15 T HA 0.344 4.883 4.350 0.090 -0.135 0.320 15 T C -1.482 173.277 174.700 0.098 0.000 0.995 15 T CA -1.004 61.158 62.100 0.104 0.000 1.041 15 T CB 2.493 71.410 68.868 0.081 0.000 1.058 15 T HN -0.339 7.881 8.240 0.190 0.135 0.453 16 D N 3.556 124.009 120.400 0.088 0.000 2.437 16 D HA 0.353 5.049 4.640 0.093 0.000 0.259 16 D C 1.949 178.286 176.300 0.062 0.000 1.118 16 D CA -1.612 52.439 54.000 0.085 0.000 1.017 16 D CB 1.854 42.713 40.800 0.098 0.000 1.120 16 D HN 0.513 8.816 8.370 0.081 0.116 0.541 17 T N -1.262 113.327 114.554 0.057 0.000 2.624 17 T HA -0.397 3.974 4.350 0.034 0.000 0.266 17 T C 1.370 176.089 174.700 0.032 0.000 1.050 17 T CA 3.477 65.601 62.100 0.039 0.000 1.163 17 T CB -0.194 68.695 68.868 0.035 0.000 0.861 17 T HN 0.510 8.685 8.240 0.068 0.105 0.443 18 M N 1.671 121.291 119.600 0.033 0.000 2.691 18 M HA -0.115 4.378 4.480 0.021 0.000 0.227 18 M C 0.149 176.465 176.300 0.028 0.000 1.120 18 M CA 0.254 55.570 55.300 0.027 0.000 1.034 18 M CB -0.110 32.506 32.600 0.026 0.000 1.675 18 M HN -0.578 7.887 8.290 0.039 -0.152 0.514 19 G N -1.664 107.156 108.800 0.033 0.000 2.198 19 G HA2 -0.382 3.643 3.960 0.036 0.000 0.260 19 G HA3 -0.382 3.594 3.960 0.027 0.000 0.260 19 G C -0.638 174.283 174.900 0.036 0.000 1.025 19 G CA 0.212 45.332 45.100 0.033 0.000 0.769 19 G HN -0.250 7.816 8.290 0.036 0.245 0.507 20 R N 0.052 120.577 120.500 0.042 0.000 2.265 20 R HA 0.373 4.734 4.340 0.035 0.000 0.319 20 R C -2.137 174.194 176.300 0.052 0.000 1.006 20 R CA -3.446 52.679 56.100 0.042 0.000 0.880 20 R CB 1.100 31.425 30.300 0.043 0.000 1.077 20 R HN -0.615 7.888 8.270 0.046 -0.206 0.454 21 P HA 0.037 4.601 4.420 0.067 -0.104 0.266 21 P C -1.593 175.732 177.300 0.042 0.000 1.215 21 P CA -0.511 62.619 63.100 0.049 0.000 0.763 21 P CB 0.102 31.822 31.700 0.034 0.000 0.806 22 c N 2.267 120.908 118.600 0.069 0.000 2.539 22 c HA 0.175 4.937 4.570 0.024 -0.178 0.392 22 c C -0.707 173.358 174.090 -0.041 0.000 1.269 22 c CA -2.079 54.279 56.329 0.048 0.000 2.250 22 c CB 0.785 43.382 42.510 0.145 0.000 2.584 22 c HN -0.036 8.186 8.230 0.102 0.069 0.589 23 L N 2.708 123.832 121.223 -0.166 0.000 2.216 23 L HA 0.562 4.757 4.340 -0.242 0.000 0.260 23 L C -1.817 174.765 176.870 -0.481 0.000 1.036 23 L CA -3.535 51.136 54.840 -0.282 0.000 0.914 23 L CB -0.156 41.764 42.059 -0.232 0.000 1.501 23 L HN -0.117 8.003 8.230 -0.182 0.000 0.485 24 P HA -0.047 4.606 4.420 -0.236 -0.374 0.265 24 P C -0.442 176.531 177.300 -0.545 0.000 1.187 24 P CA 0.170 63.068 63.100 -0.337 0.000 0.766 24 P CB 0.331 31.913 31.700 -0.197 0.000 0.820 25 W N 2.028 123.204 121.300 -0.207 0.000 2.481 25 W HA -0.234 4.372 4.660 -0.090 0.000 0.293 25 W C 0.756 177.239 176.519 -0.060 0.000 1.201 25 W CA 2.748 60.005 57.345 -0.146 0.000 1.328 25 W CB 0.266 29.547 29.460 -0.297 0.000 1.112 25 W HN 0.397 8.591 8.180 0.023 0.000 0.546 26 N N -5.954 112.804 118.700 0.097 0.000 2.421 26 N HA -0.133 4.639 4.740 0.053 0.000 0.201 26 N C -0.382 175.092 175.510 -0.060 0.000 1.198 26 N CA 0.004 53.073 53.050 0.033 0.000 0.838 26 N CB 0.097 38.617 38.487 0.054 0.000 1.011 26 N HN -0.069 8.369 8.380 0.097 0.000 0.463 27 S N -0.720 114.914 115.700 -0.109 0.000 2.579 27 S HA -0.044 4.357 4.470 -0.114 0.000 0.275 27 S C -0.050 174.468 174.600 -0.137 0.000 1.345 27 S CA -0.448 57.669 58.200 -0.138 0.000 1.031 27 S CB 1.142 64.228 63.200 -0.191 0.000 0.892 27 S HN -0.788 7.221 8.310 -0.131 0.222 0.529 31 V N 3.114 122.883 119.914 -0.242 0.000 2.407 31 V HA -0.190 3.659 4.120 -0.453 0.000 0.245 31 V C 1.423 177.497 176.094 -0.033 0.000 1.041 31 V CA 2.935 65.057 62.300 -0.297 0.000 1.040 31 V CB 0.430 32.014 31.823 -0.399 0.000 0.671 31 V HN -0.094 7.953 8.190 -0.238 0.000 0.455 32 L N -0.936 120.257 121.223 -0.050 0.000 2.270 32 L HA -0.337 3.860 4.340 -0.239 0.000 0.217 32 L C 0.655 177.360 176.870 -0.275 0.000 1.107 32 L CA 2.647 57.360 54.840 -0.211 0.000 0.772 32 L CB -0.928 40.943 42.059 -0.314 0.000 0.902 32 L HN -0.070 8.091 8.230 -0.115 0.000 0.439 33 Q N -4.775 114.946 119.800 -0.132 0.000 2.163 33 Q HA -0.187 4.069 4.340 -0.141 0.000 0.198 33 Q C 0.953 176.942 176.000 -0.017 0.000 0.954 33 Q CA 0.983 56.725 55.803 -0.103 0.000 0.851 33 Q CB 0.123 28.798 28.738 -0.106 0.000 0.928 33 Q HN -0.061 7.961 8.270 -0.128 0.171 0.459 34 Q N -0.892 118.894 119.800 -0.023 0.000 2.669 34 Q HA -0.150 4.156 4.340 -0.057 0.000 0.257 34 Q C 0.506 176.521 176.000 0.025 0.000 1.187 34 Q CA 1.450 57.219 55.803 -0.056 0.000 1.136 34 Q CB 0.446 29.006 28.738 -0.298 0.000 2.646 34 Q HN -0.351 7.756 8.270 -0.069 0.121 0.592 35 T N -1.750 112.753 114.554 -0.084 0.000 2.990 35 T HA 0.133 4.361 4.350 -0.204 0.000 0.250 35 T C -1.281 173.018 174.700 -0.668 0.000 1.041 35 T CA 1.363 63.278 62.100 -0.307 0.000 1.010 35 T CB 1.034 69.702 68.868 -0.333 0.000 1.003 35 T HN 0.247 8.455 8.240 -0.054 0.000 0.499 36 Y N -1.122 119.117 120.300 -0.102 0.000 2.488 36 Y HA 0.054 4.491 4.550 -0.188 0.000 0.330 36 Y C -2.171 173.805 175.900 0.127 0.000 1.013 36 Y CA -1.293 56.804 58.100 -0.005 0.000 1.304 36 Y CB 0.093 38.865 38.460 0.521 0.000 1.098 36 Y HN -0.739 7.571 8.280 0.051 0.000 0.498 40 H N 0.381 119.586 119.070 0.225 0.000 2.299 40 H HA -0.204 4.376 4.556 0.039 0.000 0.302 40 H C -0.167 175.256 175.328 0.159 0.000 1.078 40 H CA 2.005 58.123 56.048 0.118 0.000 1.323 40 H CB 1.363 31.070 29.762 -0.090 0.000 1.381 40 H HN -0.170 8.383 8.280 0.613 0.095 0.498 41 R N -0.180 120.517 120.500 0.327 0.000 2.288 41 R HA 0.016 4.406 4.340 0.084 0.000 0.330 41 R C 1.110 177.488 176.300 0.130 0.000 1.069 41 R CA -0.059 56.145 56.100 0.173 0.000 0.941 41 R CB -0.475 29.952 30.300 0.212 0.000 0.998 41 R HN -0.658 7.958 8.270 0.578 0.000 0.452 42 S N 3.577 119.318 115.700 0.069 0.000 2.400 42 S HA -0.445 4.060 4.470 0.058 0.000 0.234 42 S C -0.433 174.209 174.600 0.069 0.000 1.049 42 S CA 3.632 61.866 58.200 0.058 0.000 1.039 42 S CB -0.053 63.166 63.200 0.032 0.000 0.856 42 S HN 0.501 8.832 8.310 0.036 0.000 0.465 43 D N -2.017 118.431 120.400 0.079 0.000 2.389 43 D HA -0.007 4.672 4.640 0.066 0.000 0.247 43 D C 0.207 176.561 176.300 0.090 0.000 1.128 43 D CA 0.766 54.814 54.000 0.081 0.000 0.884 43 D CB 0.072 40.924 40.800 0.086 0.000 1.194 43 D HN -0.355 8.033 8.370 0.082 0.031 0.441 44 L N 1.619 122.880 121.223 0.064 0.000 1.518 44 L HA -0.080 4.318 4.340 0.097 0.000 0.500 44 L C -1.078 175.824 176.870 0.054 0.000 0.760 44 L CA 1.322 56.202 54.840 0.065 0.000 2.584 44 L CB -0.234 41.849 42.059 0.039 0.000 1.066 44 L HN 0.434 8.696 8.230 0.053 0.000 0.594 45 G N -3.077 105.736 108.800 0.021 0.000 4.106 45 G HA2 -0.071 3.929 3.960 0.067 0.000 0.220 45 G HA3 -0.071 3.831 3.960 -0.096 0.000 0.220 45 G C -1.192 173.655 174.900 -0.087 0.000 0.853 45 G CA 0.123 45.208 45.100 -0.025 0.000 0.920 45 G HN 0.263 8.568 8.290 0.024 0.000 0.715 46 L N -0.993 120.189 121.223 -0.069 0.000 2.365 46 L HA 0.513 5.011 4.340 0.264 0.000 0.267 46 L C 0.250 177.200 176.870 0.133 0.000 1.033 46 L CA -0.927 53.921 54.840 0.014 0.000 0.802 46 L CB 1.287 43.193 42.059 -0.256 0.000 1.267 46 L HN -0.551 7.460 8.230 -0.050 0.189 0.457 47 G N -1.729 107.231 108.800 0.267 0.000 3.069 47 G HA2 0.014 4.059 3.960 0.142 0.000 0.170 47 G HA3 0.014 4.141 3.960 0.280 0.000 0.170 47 G C -1.437 173.588 174.900 0.209 0.000 1.494 47 G CA 0.440 45.689 45.100 0.248 0.000 0.737 47 G HN 0.368 8.759 8.290 0.169 0.000 0.992 48 H N -5.237 113.980 119.070 0.244 0.000 2.829 48 H HA -0.012 4.649 4.556 0.175 0.000 0.254 48 H C -3.104 172.350 175.328 0.210 0.000 1.455 48 H CA -0.610 55.584 56.048 0.244 0.000 1.116 48 H CB 0.056 30.035 29.762 0.362 0.000 1.757 48 H HN -0.689 7.341 8.280 -0.418 0.000 0.540 49 N N 0.129 118.796 118.700 -0.056 0.000 2.646 49 N HA 0.269 5.031 4.740 -0.274 -0.186 0.303 49 N C -1.754 173.291 175.510 -0.775 0.000 1.921 49 N CA -0.371 52.402 53.050 -0.461 0.000 0.872 49 N CB 0.276 38.401 38.487 -0.604 0.000 1.327 49 N HN 0.160 8.510 8.380 -0.050 0.000 0.492 50 Y N -3.133 117.583 120.300 0.694 0.000 2.597 50 Y HA 0.189 5.049 4.550 0.310 -0.125 0.340 50 Y C -0.294 175.967 175.900 0.601 0.000 1.097 50 Y CA -1.248 57.166 58.100 0.522 0.000 1.037 50 Y CB 3.759 42.381 38.460 0.269 0.000 1.305 50 Y HN -0.440 8.390 8.280 1.020 0.063 0.463 51 c N 1.479 120.363 118.600 0.474 0.000 2.662 51 c HA 0.227 5.105 4.570 0.347 -0.099 0.402 51 c C -0.296 173.798 174.090 0.006 0.000 1.397 51 c CA -0.081 56.397 56.329 0.247 0.000 1.575 51 c CB -2.387 40.212 42.510 0.149 0.000 2.406 51 c HN 0.543 9.042 8.230 0.448 0.000 0.609 52 R N 1.541 121.893 120.500 -0.247 0.000 3.315 52 R HA 0.287 4.443 4.340 -0.306 0.000 0.239 52 R C -1.233 174.664 176.300 -0.672 0.000 1.532 52 R CA -1.943 53.890 56.100 -0.445 0.000 1.033 52 R CB 4.054 34.042 30.300 -0.520 0.000 1.586 52 R HN 0.212 8.321 8.270 -0.269 0.000 0.512 53 N N -0.310 118.075 118.700 -0.526 0.000 2.714 53 N HA 0.368 4.971 4.740 -0.228 0.000 0.298 53 N C -1.268 174.065 175.510 -0.295 0.000 1.298 53 N CA -3.230 49.613 53.050 -0.344 0.000 1.007 53 N CB -0.763 37.600 38.487 -0.206 0.000 1.318 53 N HN 0.269 8.392 8.380 -0.429 0.000 0.516 54 P HA -0.129 4.101 4.420 -0.317 0.000 0.229 54 P C -1.524 175.504 177.300 -0.453 0.000 1.150 54 P CA 1.139 64.002 63.100 -0.395 0.000 0.765 54 P CB 0.275 31.734 31.700 -0.401 0.000 0.783 55 D N -4.604 115.787 120.400 -0.015 0.000 3.106 55 D HA -0.009 4.442 4.640 -0.315 0.000 0.216 55 D C -1.175 175.100 176.300 -0.042 0.000 1.540 55 D CA 0.366 54.271 54.000 -0.158 0.000 1.389 55 D CB 2.779 43.433 40.800 -0.244 0.000 1.080 55 D HN -0.262 8.195 8.370 0.300 0.093 0.270 56 N N -2.914 115.789 118.700 0.006 0.000 3.856 56 N HA -0.159 4.705 4.740 -0.041 -0.149 0.108 56 N C -2.229 173.241 175.510 -0.067 0.000 0.827 56 N CA -0.014 53.014 53.050 -0.036 0.000 3.281 56 N CB 0.201 38.661 38.487 -0.045 0.000 1.226 56 N HN 0.134 8.569 8.380 0.091 0.000 0.813 57 R N 0.119 120.600 120.500 -0.032 0.000 2.594 57 R HA -0.019 4.212 4.340 -0.183 0.000 0.272 57 R C -0.402 175.836 176.300 -0.104 0.000 1.074 57 R CA 0.393 56.423 56.100 -0.117 0.000 1.105 57 R CB 1.380 31.590 30.300 -0.149 0.000 1.008 57 R HN -0.859 7.605 8.270 0.138 -0.110 0.472 61 P HA -0.101 4.281 4.420 -0.214 -0.089 0.261 61 P C -1.414 175.890 177.300 0.006 0.000 1.173 61 P CA -0.244 62.723 63.100 -0.221 0.000 0.760 61 P CB 0.024 31.584 31.700 -0.234 0.000 0.783 62 W N -1.043 120.210 121.300 -0.078 0.000 3.207 62 W HA 0.364 5.103 4.660 -0.004 -0.081 0.326 62 W C -2.961 173.654 176.519 0.160 0.000 1.190 62 W CA -2.860 54.483 57.345 -0.004 0.000 1.011 62 W CB 1.721 31.138 29.460 -0.071 0.000 1.511 62 W HN 0.650 8.506 8.180 -0.540 0.000 0.606 63 c N -2.996 115.813 118.600 0.348 0.000 3.292 63 c HA 0.237 4.969 4.570 0.270 0.000 0.338 63 c C -2.228 171.989 174.090 0.211 0.000 1.323 63 c CA -0.110 56.376 56.329 0.261 0.000 1.232 63 c CB 2.617 45.279 42.510 0.253 0.000 1.517 63 c HN 0.020 8.558 8.230 0.514 0.000 0.470 64 Y N 0.003 120.341 120.300 0.063 0.000 2.376 64 Y HA 0.035 4.788 4.550 0.152 -0.112 0.325 64 Y C -1.294 174.578 175.900 -0.046 0.000 1.199 64 Y CA 0.707 58.836 58.100 0.047 0.000 1.206 64 Y CB 1.365 39.802 38.460 -0.038 0.000 1.229 64 Y HN 0.354 8.692 8.280 0.097 0.000 0.480 65 V N -1.707 118.299 119.914 0.152 0.000 4.504 65 V HA 0.407 4.634 4.120 0.025 -0.092 0.298 65 V C -0.661 175.458 176.094 0.043 0.000 1.446 65 V CA -3.069 59.269 62.300 0.064 0.000 0.890 65 V CB 3.739 35.602 31.823 0.066 0.000 1.281 65 V HN 0.220 8.498 8.190 0.184 0.023 0.461 66 V N -2.303 117.615 119.914 0.007 0.000 4.408 66 V HA -0.032 4.091 4.120 0.005 0.000 0.233 66 V C -0.711 175.386 176.094 0.004 0.000 1.321 66 V CA 0.338 62.642 62.300 0.008 0.000 1.177 66 V CB 1.076 32.910 31.823 0.018 0.000 0.826 66 V HN 0.016 8.067 8.190 0.011 0.145 0.478 67 G N 7.469 116.268 108.800 -0.002 0.000 2.359 67 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.298 67 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.298 67 G C 0.002 174.898 174.900 -0.006 0.000 1.030 67 G CA 0.292 45.390 45.100 -0.004 0.000 1.149 67 G HN 0.211 8.499 8.290 -0.004 0.000 0.512 68 L N -3.600 117.615 121.223 -0.012 0.000 3.865 68 L HA -0.385 3.940 4.340 -0.025 0.000 0.408 68 L C -1.140 175.724 176.870 -0.010 0.000 1.209 68 L CA 1.428 56.258 54.840 -0.017 0.000 0.940 68 L CB -0.023 42.027 42.059 -0.016 0.000 1.971 68 L HN -0.129 8.092 8.230 -0.015 0.000 0.899 69 K N -1.873 118.525 120.400 -0.003 0.000 2.756 69 K HA 0.302 4.628 4.320 0.010 0.000 0.218 69 K C -2.182 174.435 176.600 0.029 0.000 1.057 69 K CA -2.614 53.680 56.287 0.012 0.000 1.056 69 K CB 1.682 34.191 32.500 0.016 0.000 1.235 69 K HN -0.412 7.799 8.250 -0.004 0.037 0.547 70 P HA -0.085 4.493 4.420 0.060 -0.122 0.270 70 P C -1.947 175.457 177.300 0.173 0.000 1.242 70 P CA 0.045 63.189 63.100 0.073 0.000 0.768 70 P CB -0.528 31.166 31.700 -0.010 0.000 0.820 71 L N 4.957 126.282 121.223 0.171 0.000 2.381 71 L HA 0.271 4.718 4.340 0.178 0.000 0.274 71 L C -0.500 176.451 176.870 0.134 0.000 0.988 71 L CA -1.330 53.602 54.840 0.152 0.000 0.824 71 L CB 4.100 46.209 42.059 0.082 0.000 1.263 71 L HN -0.109 8.124 8.230 0.135 0.077 0.410 72 V N 5.552 125.511 119.914 0.075 0.000 2.555 72 V HA 0.215 4.671 4.120 0.063 -0.298 0.286 72 V C -0.159 175.950 176.094 0.026 0.000 1.044 72 V CA 0.040 62.345 62.300 0.008 0.000 1.026 72 V CB 0.740 32.464 31.823 -0.165 0.000 0.981 72 V HN 0.330 8.569 8.190 0.082 0.000 0.480 73 Q N 7.227 127.075 119.800 0.081 0.000 2.271 73 Q HA 0.336 4.694 4.340 0.029 0.000 0.268 73 Q C -1.261 174.812 176.000 0.121 0.000 1.021 73 Q CA -1.006 54.837 55.803 0.066 0.000 0.802 73 Q CB 4.049 32.824 28.738 0.062 0.000 1.282 73 Q HN 0.344 8.695 8.270 0.135 0.000 0.431 74 E N 2.401 122.658 120.200 0.094 0.000 2.425 74 E HA -0.207 4.297 4.350 0.257 0.000 0.258 74 E C -0.689 175.978 176.600 0.112 0.000 1.151 74 E CA 1.409 57.891 56.400 0.136 0.000 0.958 74 E CB 1.036 30.772 29.700 0.061 0.000 0.968 74 E HN 0.380 8.765 8.360 0.042 0.000 0.451 75 c N -0.763 117.903 118.600 0.110 0.000 2.459 75 c HA 0.128 4.819 4.570 0.091 -0.066 0.374 75 c C 0.925 175.056 174.090 0.069 0.000 1.241 75 c CA 1.024 57.407 56.329 0.090 0.000 2.352 75 c CB 0.575 43.142 42.510 0.095 0.000 2.490 75 c HN 0.221 8.523 8.230 0.119 0.000 0.583 76 M N 6.529 126.163 119.600 0.056 0.000 2.781 76 M HA -0.054 4.444 4.480 0.031 0.000 0.208 76 M C -0.894 175.417 176.300 0.018 0.000 1.231 76 M CA 0.245 55.565 55.300 0.032 0.000 1.029 76 M CB -1.471 31.142 32.600 0.020 0.000 1.753 76 M HN 0.633 8.959 8.290 0.060 0.000 0.448 77 V N -5.849 114.105 119.914 0.067 0.000 3.906 77 V HA 0.062 4.186 4.120 0.007 0.000 0.265 77 V C 0.297 176.425 176.094 0.056 0.000 0.910 77 V CA -1.769 60.588 62.300 0.095 0.000 0.858 77 V CB 0.538 32.533 31.823 0.287 0.000 1.199 77 V HN -0.613 7.491 8.190 0.089 0.139 0.390 78 H N -0.401 118.764 119.070 0.159 0.000 3.319 78 H HA -0.015 4.547 4.556 0.010 0.000 0.213 78 H C -0.537 174.897 175.328 0.178 0.000 1.782 78 H CA 1.112 57.165 56.048 0.008 0.000 1.339 78 H CB -2.120 27.470 29.762 -0.287 0.000 1.651 78 H HN 0.355 8.793 8.280 0.264 0.000 0.622 79 D N -2.993 117.587 120.400 0.299 0.000 2.323 79 D HA -0.115 4.731 4.640 0.343 0.000 0.209 79 D C 0.322 176.699 176.300 0.128 0.000 0.973 79 D CA 0.711 54.853 54.000 0.237 0.000 0.874 79 D CB 1.106 41.983 40.800 0.129 0.000 0.930 79 D HN -0.265 8.122 8.370 0.187 0.095 0.521 80 c N -0.823 117.839 118.600 0.103 0.000 3.234 80 c HA -0.310 4.296 4.570 0.061 0.000 0.291 80 c C -0.068 174.046 174.090 0.039 0.000 1.089 80 c CA 0.121 56.488 56.329 0.063 0.000 2.493 80 c CB -2.536 40.005 42.510 0.052 0.000 1.512 80 c HN 0.240 8.492 8.230 0.112 0.045 0.495 81 A N 3.160 125.998 122.820 0.030 0.000 3.135 81 A HA 0.155 4.484 4.320 0.016 0.000 0.253 81 A C -0.458 177.134 177.584 0.012 0.000 1.638 81 A CA -0.586 51.461 52.037 0.018 0.000 1.295 81 A CB -1.114 17.894 19.000 0.014 0.000 1.106 81 A HN 0.379 8.548 8.150 0.031 0.000 0.648 82 D N 0.000 120.407 120.400 0.012 0.000 6.856 82 D HA 0.000 4.645 4.640 0.009 0.000 0.175 82 D CA 0.000 54.005 54.000 0.008 0.000 0.868 82 D CB 0.000 40.804 40.800 0.008 0.000 0.688 82 D HN 0.000 8.289 8.370 0.015 0.090 0.683