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 1lsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE REcYLNPHDT QTcPSGQEIc YVKSWcNAWc SSRGKVLEFG cAATcPSVNT DATA SEQUENCE GTEIKccSAD KcNTYP 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 R HA 0.000 4.408 4.340 0.114 0.000 0.208 1 R C 0.000 176.434 176.300 0.223 0.000 0.893 1 R CA 0.000 56.183 56.100 0.139 0.000 0.921 1 R CB 0.000 30.386 30.300 0.143 0.000 0.687 2 E N 0.082 120.400 120.200 0.198 0.000 2.299 2 E HA 0.289 4.908 4.350 0.447 0.000 0.265 2 E C -0.079 176.491 176.600 -0.050 0.000 0.911 2 E CA -1.405 55.121 56.400 0.210 0.000 0.789 2 E CB 2.688 32.455 29.700 0.112 0.000 1.246 2 E HN 0.113 8.641 8.360 0.137 -0.085 0.427 3 c N -3.013 115.218 118.600 -0.616 0.000 5.886 3 c HA -0.363 3.811 4.570 -0.883 -0.134 0.327 3 c C 0.588 173.897 174.090 -1.301 0.000 2.427 3 c CA 1.867 57.666 56.329 -0.884 0.000 2.191 3 c CB -1.831 40.529 42.510 -0.249 0.000 3.230 3 c HN 0.932 8.820 8.230 -0.569 0.000 0.265 4 Y N -2.174 118.155 120.300 0.049 0.000 2.657 4 Y HA -0.570 3.998 4.550 0.029 0.000 0.483 4 Y C -1.046 174.867 175.900 0.021 0.000 1.002 4 Y CA 2.116 60.236 58.100 0.032 0.000 3.149 4 Y CB -1.971 36.506 38.460 0.029 0.000 0.997 4 Y HN -0.146 7.981 8.280 -0.073 0.109 0.589 5 L N -2.242 119.072 121.223 0.151 0.000 2.448 5 L HA 0.278 4.609 4.340 -0.016 0.000 0.257 5 L C -0.716 176.170 176.870 0.027 0.000 1.504 5 L CA -1.080 53.793 54.840 0.055 0.000 0.852 5 L CB 0.403 42.516 42.059 0.091 0.000 1.051 5 L HN -0.405 8.060 8.230 0.393 0.000 0.518 6 N N 3.377 122.036 118.700 -0.068 0.000 2.250 6 N HA 0.010 4.781 4.740 0.052 0.000 0.256 6 N C -0.548 174.944 175.510 -0.030 0.000 1.302 6 N CA -1.062 51.986 53.050 -0.003 0.000 0.894 6 N CB -0.991 37.531 38.487 0.059 0.000 1.067 6 N HN -0.688 7.601 8.380 -0.151 0.000 0.487 7 P HA 0.043 4.376 4.420 -0.144 0.000 0.258 7 P C -1.876 175.135 177.300 -0.481 0.000 1.559 7 P CA 0.237 63.221 63.100 -0.194 0.000 0.855 7 P CB -0.725 30.867 31.700 -0.181 0.000 1.594 8 H N -3.138 115.746 119.070 -0.310 0.000 3.471 8 H HA 0.138 4.493 4.556 -0.335 0.000 0.318 8 H C -0.388 174.745 175.328 -0.325 0.000 1.676 8 H CA -0.835 54.956 56.048 -0.428 0.000 1.293 8 H CB 2.431 31.651 29.762 -0.904 0.000 1.738 8 H HN -0.920 7.129 8.280 -0.150 0.141 0.690 9 D N -0.885 119.418 120.400 -0.162 0.000 2.194 9 D HA -0.071 4.519 4.640 -0.083 0.000 0.204 9 D C -0.491 175.740 176.300 -0.114 0.000 0.964 9 D CA 1.127 55.062 54.000 -0.108 0.000 0.846 9 D CB 0.864 41.630 40.800 -0.057 0.000 0.962 9 D HN -0.062 8.200 8.370 -0.179 0.000 0.490 10 T N -5.136 109.300 114.554 -0.198 0.000 0.541 10 T HA -0.379 3.994 4.350 -0.191 -0.138 0.774 10 T C -0.900 173.764 174.700 -0.060 0.000 0.992 10 T CA 1.022 63.033 62.100 -0.148 0.000 4.077 10 T CB -0.888 67.916 68.868 -0.106 0.000 2.303 10 T HN -0.345 7.701 8.240 -0.322 0.000 0.398 11 Q N -0.116 119.669 119.800 -0.025 0.000 1.654 11 Q HA 0.023 4.383 4.340 0.034 0.000 0.164 11 Q C -1.659 174.371 176.000 0.050 0.000 0.649 11 Q CA 0.328 56.147 55.803 0.028 0.000 0.708 11 Q CB 1.897 30.668 28.738 0.056 0.000 1.177 11 Q HN 0.286 8.533 8.270 -0.037 0.000 0.367 12 T N -2.752 111.827 114.554 0.042 0.000 0.541 12 T HA -0.366 4.301 4.350 0.086 -0.265 0.774 12 T C -1.829 172.924 174.700 0.089 0.000 0.992 12 T CA 0.817 62.966 62.100 0.081 0.000 4.077 12 T CB -0.448 68.483 68.868 0.105 0.000 2.303 12 T HN -0.348 7.895 8.240 0.005 0.000 0.398 13 c N 3.468 122.127 118.600 0.098 0.000 3.401 13 c HA 0.378 5.001 4.570 0.088 0.000 0.204 13 c C -1.631 172.508 174.090 0.080 0.000 1.522 13 c CA -3.210 53.173 56.329 0.091 0.000 1.409 13 c CB -0.746 41.821 42.510 0.096 0.000 1.967 13 c HN 0.475 8.872 8.230 0.112 -0.099 0.496 14 P HA 0.082 4.617 4.420 0.064 -0.076 0.249 14 P C -0.988 176.341 177.300 0.049 0.000 1.241 14 P CA 0.415 63.553 63.100 0.062 0.000 0.781 14 P CB -0.221 31.515 31.700 0.059 0.000 1.088 15 S N 0.173 115.903 115.700 0.049 0.000 2.718 15 S HA 0.121 4.611 4.470 0.034 0.000 0.292 15 S C 1.372 175.994 174.600 0.036 0.000 1.125 15 S CA -0.644 57.579 58.200 0.039 0.000 1.013 15 S CB 1.734 64.957 63.200 0.039 0.000 1.192 15 S HN -0.791 7.451 8.310 0.057 0.102 0.535 16 G N 0.253 109.071 108.800 0.030 0.000 2.547 16 G HA2 -0.197 3.777 3.960 0.024 0.000 0.221 16 G HA3 -0.197 3.776 3.960 0.022 0.000 0.221 16 G C -0.276 174.642 174.900 0.030 0.000 1.140 16 G CA 1.126 46.241 45.100 0.026 0.000 0.760 16 G HN 0.076 8.382 8.290 0.027 0.000 0.583 17 Q N 0.608 120.429 119.800 0.035 0.000 2.421 17 Q HA -0.022 4.339 4.340 0.034 0.000 0.255 17 Q C -0.577 175.452 176.000 0.049 0.000 1.013 17 Q CA 0.564 56.392 55.803 0.041 0.000 0.895 17 Q CB 0.511 29.277 28.738 0.047 0.000 1.271 17 Q HN -0.540 7.741 8.270 0.035 0.011 0.460 18 E N -3.626 116.604 120.200 0.051 0.000 2.846 18 E HA 0.289 4.676 4.350 0.062 0.000 0.211 18 E C -1.194 175.444 176.600 0.062 0.000 0.975 18 E CA -0.361 56.072 56.400 0.056 0.000 1.211 18 E CB 1.554 31.281 29.700 0.045 0.000 1.052 18 E HN 0.222 8.610 8.360 0.047 0.000 0.487 19 I N -0.661 119.950 120.570 0.069 0.000 2.676 19 I HA 0.339 4.623 4.170 0.063 -0.076 0.309 19 I C -1.245 174.932 176.117 0.100 0.000 0.990 19 I CA -1.953 59.392 61.300 0.075 0.000 1.168 19 I CB 2.220 40.262 38.000 0.070 0.000 1.343 19 I HN -0.545 7.706 8.210 0.069 0.000 0.482 20 c N 4.750 123.401 118.600 0.085 0.000 2.346 20 c HA 0.688 5.550 4.570 0.110 -0.226 0.326 20 c C -1.063 173.065 174.090 0.064 0.000 1.224 20 c CA -1.476 54.894 56.329 0.068 0.000 1.408 20 c CB 0.663 43.172 42.510 -0.001 0.000 2.089 20 c HN 0.140 8.397 8.230 0.065 0.013 0.456 21 Y N 5.291 125.590 120.300 -0.001 0.000 2.403 21 Y HA 0.644 5.268 4.550 -0.064 -0.113 0.323 21 Y C -2.127 173.746 175.900 -0.046 0.000 1.226 21 Y CA -3.390 54.692 58.100 -0.030 0.000 1.235 21 Y CB 2.098 40.559 38.460 0.001 0.000 1.248 21 Y HN -0.091 8.375 8.280 0.311 0.000 0.489 22 V N -4.953 114.796 119.914 -0.275 0.000 2.407 22 V HA 0.395 4.272 4.120 -0.405 0.000 0.291 22 V C -1.768 174.307 176.094 -0.032 0.000 1.018 22 V CA -1.793 60.199 62.300 -0.514 0.000 0.842 22 V CB 2.179 33.252 31.823 -1.250 0.000 0.996 22 V HN -0.102 8.059 8.190 -0.049 0.000 0.426 23 K N 8.325 128.876 120.400 0.251 0.000 2.213 23 K HA 0.337 4.896 4.320 0.397 0.000 0.270 23 K C -1.484 175.466 176.600 0.583 0.000 1.002 23 K CA -1.129 55.456 56.287 0.497 0.000 0.868 23 K CB 1.780 34.674 32.500 0.657 0.000 1.093 23 K HN 0.089 8.507 8.250 0.280 0.000 0.454 24 S N 5.325 121.324 115.700 0.499 0.000 2.775 24 S HA 0.476 4.926 4.470 -0.033 0.000 0.277 24 S C -1.328 173.487 174.600 0.359 0.000 1.156 24 S CA -1.168 57.181 58.200 0.249 0.000 1.081 24 S CB 1.396 64.667 63.200 0.118 0.000 1.054 24 S HN 0.204 8.670 8.310 0.435 0.105 0.482 25 W N 1.885 123.230 121.300 0.075 0.000 3.205 25 W HA 0.436 5.126 4.660 0.051 0.000 0.336 25 W C -2.458 174.097 176.519 0.061 0.000 1.171 25 W CA -0.633 56.748 57.345 0.060 0.000 1.035 25 W CB 0.974 30.468 29.460 0.057 0.000 1.500 25 W HN -0.346 7.393 8.180 -0.736 0.000 0.602 26 c N -1.494 117.223 118.600 0.195 0.000 3.336 26 c HA 0.373 4.888 4.570 -0.092 0.000 0.352 26 c C -1.310 172.904 174.090 0.207 0.000 1.567 26 c CA -1.014 55.355 56.329 0.067 0.000 1.328 26 c CB 2.867 45.404 42.510 0.046 0.000 1.922 26 c HN 0.335 8.792 8.230 0.379 0.000 0.439 27 N N -0.788 118.005 118.700 0.156 0.000 2.531 27 N HA 0.098 4.975 4.740 0.229 0.000 0.290 27 N C -0.004 175.626 175.510 0.199 0.000 1.257 27 N CA -0.240 52.933 53.050 0.205 0.000 0.863 27 N CB 2.315 40.926 38.487 0.206 0.000 1.320 27 N HN -0.000 8.442 8.380 0.104 0.000 0.538 28 A N 0.306 123.296 122.820 0.283 0.000 2.209 28 A HA 0.035 4.399 4.320 0.074 0.000 0.212 28 A C -0.551 177.068 177.584 0.059 0.000 1.158 28 A CA 1.732 53.900 52.037 0.218 0.000 0.742 28 A CB -0.447 18.764 19.000 0.352 0.000 0.790 28 A HN 0.683 9.023 8.150 0.317 0.000 0.472 29 W N -5.967 115.349 121.300 0.026 0.000 2.007 29 W HA 0.311 4.979 4.660 0.014 0.000 0.301 29 W C -0.784 175.741 176.519 0.010 0.000 0.887 29 W CA -1.639 55.716 57.345 0.016 0.000 1.625 29 W CB -0.262 29.207 29.460 0.015 0.000 1.078 29 W HN -0.467 7.909 8.180 0.461 0.080 0.502 30 c N -1.715 116.992 118.600 0.178 0.000 2.526 30 c HA 0.173 4.806 4.570 0.105 0.000 0.286 30 c C 0.355 174.477 174.090 0.053 0.000 1.416 30 c CA -1.697 54.690 56.329 0.097 0.000 1.671 30 c CB -1.482 41.061 42.510 0.054 0.000 1.650 30 c HN -0.544 7.678 8.230 0.164 0.107 0.590 31 S N 0.601 116.329 115.700 0.046 0.000 3.364 31 S HA -0.325 4.142 4.470 -0.006 0.000 0.398 31 S C -0.619 173.991 174.600 0.016 0.000 1.011 31 S CA 0.920 59.127 58.200 0.011 0.000 1.756 31 S CB -1.137 62.060 63.200 -0.005 0.000 1.100 31 S HN -0.258 7.973 8.310 0.062 0.116 0.613 32 S N 3.132 118.834 115.700 0.003 0.000 3.310 32 S HA -0.363 4.099 4.470 -0.012 0.000 0.381 32 S C -0.640 173.963 174.600 0.005 0.000 0.908 32 S CA 1.058 59.256 58.200 -0.003 0.000 1.333 32 S CB -0.727 62.471 63.200 -0.004 0.000 0.931 32 S HN 0.507 8.815 8.310 -0.002 0.000 0.570 33 R N 1.317 121.819 120.500 0.003 0.000 2.834 33 R HA 0.214 4.560 4.340 0.010 0.000 0.120 33 R C 0.540 176.831 176.300 -0.015 0.000 1.716 33 R CA 0.036 56.141 56.100 0.008 0.000 1.406 33 R CB 1.259 31.582 30.300 0.038 0.000 1.249 33 R HN -0.303 7.964 8.270 -0.006 0.000 0.451 34 G N 1.947 110.735 108.800 -0.021 0.000 4.370 34 G HA2 0.145 4.069 3.960 -0.060 0.000 0.295 34 G HA3 0.145 4.083 3.960 -0.036 0.000 0.295 34 G C -1.442 173.410 174.900 -0.080 0.000 1.312 34 G CA -0.178 44.894 45.100 -0.048 0.000 0.845 34 G HN -0.111 8.176 8.290 -0.005 0.000 0.531 35 K N 2.795 123.130 120.400 -0.109 0.000 2.561 35 K HA -0.264 3.938 4.320 -0.195 0.000 0.280 35 K C -0.260 176.171 176.600 -0.282 0.000 0.975 35 K CA 0.783 56.953 56.287 -0.195 0.000 1.024 35 K CB 0.339 32.732 32.500 -0.177 0.000 0.883 35 K HN -0.208 7.988 8.250 -0.089 0.000 0.496 36 V N 3.943 123.553 119.914 -0.508 0.000 2.154 36 V HA 0.100 4.058 4.120 -0.270 0.000 0.265 36 V C -1.615 173.854 176.094 -1.042 0.000 1.293 36 V CA -1.635 60.346 62.300 -0.532 0.000 1.205 36 V CB -1.825 29.876 31.823 -0.204 0.000 1.306 36 V HN 0.438 8.235 8.190 -0.655 0.000 0.479 37 L N 5.185 126.081 121.223 -0.545 0.000 2.296 37 L HA 0.396 4.427 4.340 -0.727 -0.127 0.286 37 L C -0.597 176.130 176.870 -0.240 0.000 1.023 37 L CA -1.194 53.401 54.840 -0.409 0.000 0.812 37 L CB 1.445 43.462 42.059 -0.070 0.000 1.223 37 L HN -0.494 7.554 8.230 -0.303 0.000 0.421 38 E N 1.752 121.822 120.200 -0.216 0.000 2.343 38 E HA 0.334 4.354 4.350 -0.643 -0.057 0.278 38 E C -2.615 173.875 176.600 -0.184 0.000 0.910 38 E CA -1.476 54.719 56.400 -0.341 0.000 0.757 38 E CB 3.494 33.165 29.700 -0.049 0.000 1.218 38 E HN 0.048 8.426 8.360 0.031 0.000 0.435 39 F N 0.218 120.007 119.950 -0.269 0.000 2.507 39 F HA 0.812 5.008 4.527 -0.691 -0.083 0.327 39 F C 0.066 175.602 175.800 -0.440 0.000 1.068 39 F CA -2.749 54.967 58.000 -0.474 0.000 0.965 39 F CB 2.677 41.444 39.000 -0.389 0.000 1.192 39 F HN 0.198 8.147 8.300 -0.701 -0.070 0.476 40 G N -0.863 107.656 108.800 -0.468 0.000 3.003 40 G HA2 0.306 4.317 3.960 -0.035 0.000 0.243 40 G HA3 0.306 4.578 3.960 0.041 -0.287 0.243 40 G C -2.832 172.115 174.900 0.080 0.000 1.176 40 G CA -0.978 44.062 45.100 -0.100 0.000 0.812 40 G HN 0.270 7.925 8.290 -1.058 0.000 0.584 41 c N 1.466 120.224 118.600 0.263 0.000 2.362 41 c HA 0.938 5.793 4.570 0.181 -0.176 0.363 41 c C -1.165 173.131 174.090 0.344 0.000 1.220 41 c CA -2.266 54.208 56.329 0.241 0.000 2.379 41 c CB 0.640 43.241 42.510 0.152 0.000 2.351 41 c HN 0.292 8.688 8.230 0.277 0.000 0.582 42 A N 2.075 125.020 122.820 0.208 0.000 2.511 42 A HA 0.157 4.498 4.320 0.035 0.000 0.293 42 A C -2.591 175.031 177.584 0.064 0.000 1.098 42 A CA -0.317 51.788 52.037 0.114 0.000 0.643 42 A CB 1.487 20.586 19.000 0.165 0.000 1.302 42 A HN 0.273 8.458 8.150 0.159 0.060 0.446 43 A N -3.399 119.435 122.820 0.024 0.000 1.999 43 A HA 0.162 4.493 4.320 0.029 0.006 0.200 43 A C -0.513 177.083 177.584 0.020 0.000 1.363 43 A CA 0.900 52.948 52.037 0.019 0.000 0.844 43 A CB 0.798 19.799 19.000 0.002 0.000 0.954 43 A HN 0.231 8.378 8.150 -0.005 0.000 0.481 44 T N -2.562 111.999 114.554 0.011 0.000 3.105 44 T HA 0.030 4.394 4.350 0.023 0.000 0.321 44 T C -1.063 173.646 174.700 0.015 0.000 1.135 44 T CA -1.043 61.066 62.100 0.014 0.000 1.053 44 T CB 1.642 70.513 68.868 0.005 0.000 1.133 44 T HN -0.775 7.463 8.240 -0.003 0.000 0.463 45 c N 9.068 127.686 118.600 0.029 0.000 1.849 45 c HA -0.045 4.558 4.570 0.055 0.000 0.424 45 c C -1.044 173.055 174.090 0.013 0.000 1.528 45 c CA -1.026 55.323 56.329 0.034 0.000 1.490 45 c CB -1.727 40.802 42.510 0.032 0.000 2.760 45 c HN 0.421 8.670 8.230 0.032 0.000 0.603 46 P HA 0.266 4.670 4.420 -0.027 0.000 0.282 46 P C -1.293 176.004 177.300 -0.006 0.000 1.287 46 P CA -0.869 62.219 63.100 -0.021 0.000 0.792 46 P CB 1.468 33.128 31.700 -0.066 0.000 1.163 47 S N -1.930 113.762 115.700 -0.014 0.000 2.589 47 S HA -0.018 4.451 4.470 -0.002 0.000 0.272 47 S C -0.393 174.206 174.600 -0.002 0.000 1.096 47 S CA -0.914 57.282 58.200 -0.007 0.000 0.985 47 S CB 0.998 64.191 63.200 -0.011 0.000 1.278 47 S HN -0.235 8.059 8.310 -0.027 0.000 0.528 48 V N 2.474 122.387 119.914 -0.002 0.000 2.217 48 V HA 0.128 4.320 4.120 0.014 -0.064 0.264 48 V C -0.267 175.822 176.094 -0.010 0.000 1.107 48 V CA -1.134 61.169 62.300 0.004 0.000 0.913 48 V CB -1.748 30.082 31.823 0.012 0.000 1.153 48 V HN 0.160 8.347 8.190 -0.004 0.000 0.469 49 N N 5.602 124.288 118.700 -0.025 0.000 2.005 49 N HA -0.323 4.398 4.740 -0.032 0.000 0.191 49 N C 0.533 176.024 175.510 -0.032 0.000 1.095 49 N CA 1.828 54.856 53.050 -0.036 0.000 0.899 49 N CB 0.347 38.800 38.487 -0.057 0.000 1.062 49 N HN -0.244 8.119 8.380 -0.027 0.000 0.449 50 T N -0.769 113.757 114.554 -0.046 0.000 4.604 50 T HA -0.097 4.235 4.350 -0.030 0.000 0.390 50 T C 1.164 175.853 174.700 -0.019 0.000 1.141 50 T CA 0.977 63.053 62.100 -0.040 0.000 0.919 50 T CB 0.275 69.103 68.868 -0.066 0.000 1.732 50 T HN -0.221 7.981 8.240 -0.065 0.000 0.490 51 G N 1.470 110.264 108.800 -0.010 0.000 3.530 51 G HA2 0.011 3.988 3.960 0.029 0.000 0.269 51 G HA3 0.011 3.994 3.960 0.038 0.000 0.269 51 G C -1.284 173.651 174.900 0.059 0.000 1.314 51 G CA -0.472 44.645 45.100 0.028 0.000 1.441 51 G HN 0.061 8.336 8.290 -0.024 0.000 0.595 52 T N 2.168 116.743 114.554 0.035 0.000 2.859 52 T HA 0.074 4.547 4.350 0.206 0.000 0.281 52 T C -0.956 173.819 174.700 0.125 0.000 1.005 52 T CA -0.786 61.370 62.100 0.093 0.000 1.025 52 T CB 1.777 70.621 68.868 -0.040 0.000 0.977 52 T HN -0.674 7.449 8.240 0.003 0.118 0.458 53 E N 6.363 126.682 120.200 0.198 0.000 1.993 53 E HA 0.195 4.595 4.350 0.084 0.000 0.271 53 E C -1.916 174.763 176.600 0.131 0.000 1.008 53 E CA -0.747 55.731 56.400 0.129 0.000 0.814 53 E CB -0.065 29.703 29.700 0.112 0.000 1.098 53 E HN 0.047 8.594 8.360 0.312 0.000 0.407 54 I N 5.146 125.773 120.570 0.095 0.000 2.783 54 I HA 0.645 5.166 4.170 0.149 -0.262 0.312 54 I C -0.371 175.762 176.117 0.027 0.000 0.988 54 I CA -1.673 59.689 61.300 0.104 0.000 1.182 54 I CB 3.090 41.159 38.000 0.116 0.000 1.368 54 I HN -0.028 8.223 8.210 0.070 0.000 0.511 55 K N 2.189 122.588 120.400 -0.002 0.000 2.533 55 K HA 0.185 4.481 4.320 -0.040 0.000 0.284 55 K C -2.278 174.297 176.600 -0.042 0.000 1.025 55 K CA -1.583 54.668 56.287 -0.059 0.000 0.900 55 K CB 2.877 35.292 32.500 -0.142 0.000 1.519 55 K HN -0.226 8.045 8.250 0.035 0.000 0.432 56 c N 0.197 118.776 118.600 -0.034 0.000 2.285 56 c HA 0.292 4.874 4.570 0.020 0.000 0.335 56 c C -0.642 173.429 174.090 -0.032 0.000 1.267 56 c CA -0.687 55.642 56.329 0.000 0.000 1.762 56 c CB -1.570 40.965 42.510 0.041 0.000 2.365 56 c HN 0.364 8.570 8.230 -0.040 0.000 0.527 57 c N 6.156 124.725 118.600 -0.050 0.000 2.994 57 c HA 0.332 4.870 4.570 -0.053 0.000 0.305 57 c C -1.743 172.330 174.090 -0.029 0.000 1.251 57 c CA -0.735 55.545 56.329 -0.082 0.000 1.478 57 c CB 3.128 45.499 42.510 -0.231 0.000 1.922 57 c HN 0.409 8.626 8.230 -0.021 0.000 0.472 58 S N 2.525 118.220 115.700 -0.008 0.000 2.820 58 S HA 0.432 5.150 4.470 0.031 -0.230 0.265 58 S C -1.169 173.466 174.600 0.059 0.000 1.043 58 S CA 0.348 58.565 58.200 0.029 0.000 1.245 58 S CB 1.332 64.555 63.200 0.038 0.000 1.187 58 S HN 0.410 8.714 8.310 -0.011 0.000 0.673 59 A N -0.241 122.607 122.820 0.046 0.000 2.430 59 A HA 0.171 4.616 4.320 0.207 0.000 0.155 59 A C -2.369 175.263 177.584 0.079 0.000 1.381 59 A CA 0.638 52.753 52.037 0.129 0.000 2.576 59 A CB 0.082 19.175 19.000 0.154 0.000 2.939 59 A HN -0.912 7.243 8.150 0.008 0.000 1.219 60 D N 1.294 121.769 120.400 0.124 0.000 2.561 60 D HA 0.042 4.734 4.640 0.087 0.000 0.232 60 D C -0.322 176.014 176.300 0.061 0.000 1.198 60 D CA 0.118 54.180 54.000 0.104 0.000 0.826 60 D CB -0.982 39.900 40.800 0.138 0.000 0.992 60 D HN 0.164 8.615 8.370 0.136 0.000 0.490 61 K N -3.686 116.730 120.400 0.026 0.000 2.358 61 K HA 0.428 4.770 4.320 0.037 0.000 0.200 61 K C 0.744 177.307 176.600 -0.062 0.000 1.030 61 K CA -0.017 56.278 56.287 0.014 0.000 1.097 61 K CB -0.453 32.068 32.500 0.034 0.000 0.862 61 K HN -0.323 7.820 8.250 0.017 0.118 0.534 62 c N -1.741 116.776 118.600 -0.138 0.000 2.409 62 c HA -0.326 3.952 4.570 -0.486 0.000 0.284 62 c C -0.793 173.079 174.090 -0.362 0.000 1.354 62 c CA 1.341 57.409 56.329 -0.435 0.000 1.787 62 c CB -1.109 40.997 42.510 -0.673 0.000 1.900 62 c HN 0.071 8.195 8.230 -0.075 0.061 0.520 63 N N -3.368 115.270 118.700 -0.103 0.000 2.696 63 N HA 0.067 4.759 4.740 -0.080 0.000 0.308 63 N C -1.501 174.013 175.510 0.006 0.000 1.915 63 N CA -0.646 52.389 53.050 -0.026 0.000 0.906 63 N CB -0.331 38.218 38.487 0.103 0.000 1.284 63 N HN -0.315 8.004 8.380 -0.034 0.040 0.488 64 T N -0.407 114.145 114.554 -0.003 0.000 2.739 64 T HA 0.080 4.454 4.350 0.040 0.000 0.303 64 T C -1.820 172.933 174.700 0.088 0.000 1.389 64 T CA -0.805 61.325 62.100 0.049 0.000 1.001 64 T CB 1.195 70.108 68.868 0.075 0.000 1.436 64 T HN -0.539 7.678 8.240 -0.038 0.000 0.500 65 Y N 1.222 121.512 120.300 -0.017 0.000 2.961 65 Y HA -0.279 4.264 4.550 -0.011 0.000 0.184 65 Y C -2.048 173.838 175.900 -0.023 0.000 1.515 65 Y CA -0.896 57.194 58.100 -0.017 0.000 0.883 65 Y CB -1.112 37.338 38.460 -0.017 0.000 1.412 65 Y HN 0.016 8.391 8.280 0.158 0.000 0.362 66 P HA 0.000 4.210 4.420 -0.349 0.000 0.216 66 P CA 0.000 62.881 63.100 -0.364 0.000 0.800 66 P CB 0.000 31.600 31.700 -0.166 0.000 0.726