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 1y00_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLILTRRVGE TLMIGDEVTV TVLGVKGNQV RIGVNAPKEV SVHREEIYQR DATA SEQUENCE IQAEKSQQSS Y 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 3.682 124.906 121.223 0.002 0.000 2.316 2 L HA 0.401 4.742 4.340 0.002 0.000 0.280 2 L C -0.974 175.898 176.870 0.003 0.000 1.006 2 L CA 0.325 55.166 54.840 0.003 0.000 0.836 2 L CB 0.845 42.906 42.059 0.003 0.000 1.221 2 L HN 0.216 8.447 8.230 0.002 0.000 0.418 3 I N 5.785 126.357 120.570 0.003 0.000 2.330 3 I HA 0.210 4.382 4.170 0.003 0.000 0.286 3 I C -1.218 174.901 176.117 0.003 0.000 1.025 3 I CA -0.299 61.003 61.300 0.003 0.000 1.197 3 I CB 0.281 38.282 38.000 0.002 0.000 1.358 3 I HN 0.131 8.342 8.210 0.002 0.000 0.467 4 L N 8.996 130.222 121.223 0.004 0.000 2.356 4 L HA 0.402 4.744 4.340 0.003 0.000 0.277 4 L C 0.011 176.884 176.870 0.004 0.000 0.996 4 L CA -0.412 54.430 54.840 0.004 0.000 0.822 4 L CB 1.264 43.325 42.059 0.004 0.000 1.256 4 L HN 0.241 8.473 8.230 0.004 0.000 0.413 5 T N 5.052 119.608 114.554 0.004 0.000 2.937 5 T HA -0.063 4.289 4.350 0.004 0.000 0.316 5 T C -0.379 174.324 174.700 0.004 0.000 1.079 5 T CA 0.517 62.620 62.100 0.004 0.000 1.131 5 T CB 0.781 69.651 68.868 0.003 0.000 1.000 5 T HN 0.171 8.413 8.240 0.003 0.000 0.549 6 R N 3.211 123.714 120.500 0.005 0.000 2.629 6 R HA 0.176 4.519 4.340 0.004 0.000 0.266 6 R C -2.058 174.245 176.300 0.005 0.000 1.051 6 R CA -0.546 55.557 56.100 0.005 0.000 0.895 6 R CB 2.305 32.609 30.300 0.006 0.000 1.246 6 R HN 0.097 8.370 8.270 0.005 0.000 0.459 7 R N 2.650 123.153 120.500 0.004 0.000 2.569 7 R HA 0.006 4.474 4.340 0.004 -0.125 0.178 7 R C -2.197 174.104 176.300 0.002 0.000 1.321 7 R CA 0.362 56.464 56.100 0.003 0.000 0.800 7 R CB 0.525 30.826 30.300 0.003 0.000 1.425 7 R HN 0.221 8.493 8.270 0.004 0.000 0.423 8 V N -2.447 117.468 119.914 0.002 0.000 5.615 8 V HA 0.093 4.213 4.120 0.001 0.000 0.111 8 V C -1.894 174.201 176.094 0.002 0.000 1.180 8 V CA 0.850 63.151 62.300 0.002 0.000 0.712 8 V CB 0.925 32.749 31.823 0.001 0.000 0.856 8 V HN 0.723 8.915 8.190 0.003 0.000 0.692 9 G N 0.512 109.313 108.800 0.002 0.000 3.391 9 G HA2 -0.071 3.890 3.960 0.003 0.000 0.257 9 G HA3 -0.071 3.890 3.960 0.002 0.000 0.257 9 G C -0.866 174.036 174.900 0.003 0.000 3.853 9 G CA 0.016 45.118 45.100 0.002 0.000 0.453 9 G HN -0.728 7.564 8.290 0.003 0.000 0.287 10 E N 1.190 121.392 120.200 0.005 0.000 3.570 10 E HA 0.143 4.495 4.350 0.005 0.000 0.298 10 E C -1.143 175.460 176.600 0.005 0.000 1.489 10 E CA 0.030 56.433 56.400 0.005 0.000 1.457 10 E CB 1.056 30.760 29.700 0.007 0.000 1.247 10 E HN 0.048 8.411 8.360 0.005 0.000 0.778 11 T N -0.166 114.392 114.554 0.006 0.000 3.952 11 T HA 0.029 4.491 4.350 0.007 -0.108 0.221 11 T C -1.851 172.853 174.700 0.006 0.000 0.568 11 T CA 0.285 62.389 62.100 0.006 0.000 0.883 11 T CB -0.164 68.707 68.868 0.005 0.000 1.313 11 T HN -0.021 8.223 8.240 0.006 0.000 0.492 12 L N 2.439 123.666 121.223 0.008 0.000 2.330 12 L HA 0.595 4.939 4.340 0.007 0.000 0.271 12 L C -1.836 175.039 176.870 0.008 0.000 1.013 12 L CA -1.110 53.735 54.840 0.008 0.000 0.816 12 L CB 2.862 44.926 42.059 0.009 0.000 1.287 12 L HN -0.239 7.997 8.230 0.009 0.000 0.435 13 M N 2.816 122.421 119.600 0.008 0.000 2.035 13 M HA 0.234 4.720 4.480 0.009 0.000 0.286 13 M C -2.316 173.988 176.300 0.008 0.000 0.907 13 M CA -0.627 54.678 55.300 0.008 0.000 0.935 13 M CB 1.779 34.383 32.600 0.006 0.000 1.557 13 M HN 0.235 8.530 8.290 0.007 0.000 0.426 14 I N 5.171 125.747 120.570 0.009 0.000 2.378 14 I HA 0.185 4.359 4.170 0.007 0.000 0.291 14 I C -0.812 175.311 176.117 0.009 0.000 0.992 14 I CA -1.284 60.022 61.300 0.009 0.000 1.154 14 I CB 0.482 38.488 38.000 0.010 0.000 1.315 14 I HN 0.282 8.499 8.210 0.010 0.000 0.448 15 G N 7.723 116.528 108.800 0.007 0.000 1.920 15 G HA2 -0.140 3.824 3.960 0.007 0.000 0.210 15 G HA3 -0.140 3.824 3.960 0.008 0.000 0.210 15 G C -1.081 173.822 174.900 0.005 0.000 1.302 15 G CA 0.061 45.165 45.100 0.007 0.000 1.333 15 G HN 0.428 8.722 8.290 0.007 0.000 0.452 16 D N 1.023 121.426 120.400 0.005 0.000 2.817 16 D HA 0.117 4.759 4.640 0.004 0.000 0.316 16 D C -1.395 174.907 176.300 0.004 0.000 1.565 16 D CA 1.001 55.003 54.000 0.004 0.000 0.901 16 D CB 0.281 41.083 40.800 0.003 0.000 1.520 16 D HN 0.175 8.548 8.370 0.006 0.000 0.404 17 E N -3.573 116.629 120.200 0.005 0.000 2.246 17 E HA -0.018 4.334 4.350 0.004 0.000 0.201 17 E C -2.619 173.985 176.600 0.006 0.000 1.156 17 E CA -0.067 56.335 56.400 0.004 0.000 0.484 17 E CB -0.570 29.132 29.700 0.003 0.000 0.847 17 E HN -0.284 8.079 8.360 0.005 0.000 0.451 18 V N -4.731 115.188 119.914 0.007 0.000 3.624 18 V HA 0.700 4.825 4.120 0.009 0.000 0.297 18 V C -1.424 174.675 176.094 0.008 0.000 1.319 18 V CA -2.079 60.226 62.300 0.009 0.000 0.990 18 V CB 1.856 33.685 31.823 0.011 0.000 1.247 18 V HN -0.431 7.763 8.190 0.007 0.000 0.476 19 T N -3.233 111.327 114.554 0.010 0.000 4.111 19 T HA 0.038 4.558 4.350 0.009 -0.165 0.370 19 T C -1.951 172.756 174.700 0.012 0.000 0.846 19 T CA 0.413 62.519 62.100 0.009 0.000 0.979 19 T CB -0.080 68.793 68.868 0.007 0.000 1.246 19 T HN -0.023 8.224 8.240 0.012 0.000 0.443 20 V N 6.020 125.942 119.914 0.013 0.000 2.376 20 V HA 0.302 4.432 4.120 0.017 0.000 0.287 20 V C -1.375 174.727 176.094 0.013 0.000 1.015 20 V CA -1.614 60.696 62.300 0.016 0.000 0.834 20 V CB 1.405 33.241 31.823 0.021 0.000 1.001 20 V HN 0.634 8.831 8.190 0.012 0.000 0.428 21 T N 8.184 122.745 114.554 0.012 0.000 2.743 21 T HA 0.293 4.649 4.350 0.009 0.000 0.292 21 T C -1.054 173.652 174.700 0.011 0.000 0.972 21 T CA -2.339 59.767 62.100 0.009 0.000 0.967 21 T CB 1.092 69.964 68.868 0.006 0.000 0.926 21 T HN 0.006 8.253 8.240 0.012 0.000 0.459 22 V N 6.746 126.667 119.914 0.012 0.000 2.135 22 V HA 0.197 4.327 4.120 0.016 0.000 0.287 22 V C 0.024 176.124 176.094 0.009 0.000 1.607 22 V CA -2.298 60.010 62.300 0.013 0.000 1.585 22 V CB -0.998 30.834 31.823 0.015 0.000 1.470 22 V HN 0.450 8.647 8.190 0.011 0.000 0.513 23 L N 3.361 124.588 121.223 0.006 0.000 2.241 23 L HA -0.550 3.792 4.340 0.002 0.000 0.244 23 L C 1.686 178.558 176.870 0.004 0.000 1.128 23 L CA 3.070 57.911 54.840 0.003 0.000 0.849 23 L CB -0.350 41.709 42.059 -0.000 0.000 0.965 23 L HN -0.452 7.716 8.230 0.006 0.065 0.444 24 G N -6.169 102.633 108.800 0.005 0.000 2.579 24 G HA2 -0.423 3.541 3.960 0.007 0.000 0.222 24 G HA3 -0.423 3.540 3.960 0.005 0.000 0.222 24 G C -0.602 174.300 174.900 0.003 0.000 1.201 24 G CA 0.387 45.490 45.100 0.005 0.000 0.710 24 G HN 0.436 8.729 8.290 0.005 0.000 0.516 25 V N 4.338 124.252 119.914 0.001 0.000 2.546 25 V HA -0.023 4.097 4.120 0.001 0.000 0.284 25 V C -0.706 175.387 176.094 -0.001 0.000 1.050 25 V CA 0.119 62.419 62.300 0.000 0.000 0.981 25 V CB -0.084 31.739 31.823 -0.000 0.000 0.990 25 V HN -0.617 7.481 8.190 0.001 0.092 0.474 26 K N 4.481 124.880 120.400 -0.002 0.000 3.040 26 K HA 0.095 4.412 4.320 -0.004 0.000 0.300 26 K C 0.241 176.839 176.600 -0.003 0.000 1.092 26 K CA -0.180 56.105 56.287 -0.003 0.000 0.831 26 K CB 3.009 35.506 32.500 -0.005 0.000 1.469 26 K HN -0.119 8.130 8.250 -0.001 0.000 0.365 27 G N 1.114 109.912 108.800 -0.004 0.000 2.700 27 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.179 27 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.179 27 G C -0.011 174.888 174.900 -0.002 0.000 1.497 27 G CA 1.387 46.485 45.100 -0.003 0.000 0.839 27 G HN 0.406 8.693 8.290 -0.005 0.000 0.540 28 N N -1.163 117.536 118.700 -0.002 0.000 2.368 28 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 28 N C 0.368 175.878 175.510 -0.000 0.000 1.021 28 N CA 0.631 53.680 53.050 -0.001 0.000 0.875 28 N CB 0.575 39.061 38.487 -0.001 0.000 1.020 28 N HN 0.047 8.425 8.380 -0.004 0.000 0.433 29 Q N -0.177 119.621 119.800 -0.002 0.000 2.282 29 Q HA 0.118 4.459 4.340 0.002 0.000 0.260 29 Q C -1.223 174.775 176.000 -0.004 0.000 0.964 29 Q CA -0.996 54.805 55.803 -0.002 0.000 0.880 29 Q CB 1.876 30.610 28.738 -0.006 0.000 1.286 29 Q HN -0.336 7.931 8.270 -0.004 0.000 0.445 30 V N 4.682 124.596 119.914 -0.001 0.000 2.368 30 V HA -0.011 4.107 4.120 -0.003 0.000 0.266 30 V C -0.771 175.320 176.094 -0.006 0.000 1.045 30 V CA -0.218 62.081 62.300 -0.001 0.000 0.899 30 V CB 0.469 32.295 31.823 0.005 0.000 1.006 30 V HN 0.253 8.445 8.190 0.004 0.000 0.470 31 R N 7.934 128.426 120.500 -0.013 0.000 2.309 31 R HA -0.062 4.257 4.340 -0.035 0.000 0.331 31 R C -0.723 175.567 176.300 -0.016 0.000 1.116 31 R CA -0.349 55.737 56.100 -0.024 0.000 0.970 31 R CB -0.855 29.428 30.300 -0.027 0.000 1.024 31 R HN 0.268 8.531 8.270 -0.012 0.000 0.472 32 I N 5.137 125.700 120.570 -0.012 0.000 2.395 32 I HA -0.026 4.148 4.170 0.006 0.000 0.289 32 I C -0.096 176.020 176.117 -0.002 0.000 1.023 32 I CA -1.461 59.842 61.300 0.004 0.000 1.350 32 I CB -0.120 37.898 38.000 0.030 0.000 1.409 32 I HN -0.351 7.848 8.210 -0.019 0.000 0.507 33 G N 6.797 115.599 108.800 0.004 0.000 2.370 33 G HA2 0.271 4.227 3.960 -0.006 0.000 0.317 33 G HA3 0.271 4.231 3.960 -0.001 0.000 0.317 33 G C -2.323 172.586 174.900 0.015 0.000 1.162 33 G CA -0.661 44.441 45.100 0.002 0.000 0.922 33 G HN 0.062 8.356 8.290 0.007 0.000 0.454 34 V N 3.657 123.584 119.914 0.022 0.000 2.304 34 V HA 0.172 4.309 4.120 0.029 0.000 0.278 34 V C -1.061 175.048 176.094 0.025 0.000 1.018 34 V CA -2.271 60.048 62.300 0.032 0.000 0.814 34 V CB 0.526 32.383 31.823 0.056 0.000 1.021 34 V HN 0.079 8.279 8.190 0.016 0.000 0.440 35 N N 9.037 127.748 118.700 0.019 0.000 2.462 35 N HA 0.214 4.963 4.740 0.014 0.000 0.242 35 N C -2.589 172.931 175.510 0.016 0.000 1.010 35 N CA -1.085 51.974 53.050 0.014 0.000 0.939 35 N CB 1.397 39.890 38.487 0.009 0.000 1.127 35 N HN -0.055 8.335 8.380 0.017 0.000 0.509 36 A N 4.968 127.799 122.820 0.018 0.000 2.486 36 A HA 0.419 4.747 4.320 0.014 0.000 0.300 36 A C -2.436 175.156 177.584 0.014 0.000 1.048 36 A CA -2.577 49.470 52.037 0.017 0.000 0.696 36 A CB 2.086 21.099 19.000 0.023 0.000 1.278 36 A HN -0.159 8.003 8.150 0.019 0.000 0.405 37 P HA 0.193 4.617 4.420 0.006 0.000 0.279 37 P C -0.501 176.802 177.300 0.005 0.000 1.252 37 P CA -0.653 62.451 63.100 0.007 0.000 0.811 37 P CB 1.147 32.849 31.700 0.005 0.000 1.035 38 K N 0.001 120.402 120.400 0.002 0.000 2.708 38 K HA 0.106 4.425 4.320 -0.002 0.000 0.219 38 K C -0.044 176.553 176.600 -0.006 0.000 1.068 38 K CA 0.751 57.037 56.287 -0.002 0.000 1.212 38 K CB -0.764 31.734 32.500 -0.003 0.000 0.978 38 K HN 0.229 8.481 8.250 0.002 0.000 0.475 39 E N -1.151 119.047 120.200 -0.004 0.000 2.206 39 E HA -0.083 4.263 4.350 -0.006 0.000 0.195 39 E C -0.273 176.323 176.600 -0.006 0.000 0.935 39 E CA 0.677 57.075 56.400 -0.005 0.000 0.875 39 E CB 0.660 30.359 29.700 -0.002 0.000 0.841 39 E HN -0.002 8.253 8.360 -0.001 0.105 0.477 40 V N 1.130 121.041 119.914 -0.004 0.000 2.904 40 V HA 0.030 4.147 4.120 -0.005 0.000 0.305 40 V C 0.119 176.208 176.094 -0.008 0.000 1.067 40 V CA -0.375 61.923 62.300 -0.004 0.000 1.044 40 V CB 0.767 32.591 31.823 0.002 0.000 1.050 40 V HN -0.286 7.903 8.190 -0.001 0.000 0.475 41 S N 2.174 117.868 115.700 -0.009 0.000 2.643 41 S HA -0.144 4.305 4.470 -0.034 0.000 0.329 41 S C -0.571 174.028 174.600 -0.001 0.000 1.193 41 S CA 0.849 59.039 58.200 -0.016 0.000 1.293 41 S CB -0.509 62.685 63.200 -0.009 0.000 1.205 41 S HN 0.170 8.477 8.310 -0.006 0.000 0.550 42 V N 6.198 126.107 119.914 -0.008 0.000 2.444 42 V HA 0.227 4.372 4.120 0.042 0.000 0.294 42 V C -1.778 174.345 176.094 0.048 0.000 1.022 42 V CA -0.528 61.787 62.300 0.026 0.000 0.850 42 V CB 1.961 33.799 31.823 0.024 0.000 0.992 42 V HN -0.231 7.940 8.190 -0.031 0.000 0.426 43 H N 7.737 126.807 119.070 -0.001 0.000 2.538 43 H HA 0.286 4.841 4.556 -0.001 0.000 0.353 43 H C -0.357 174.961 175.328 -0.015 0.000 1.109 43 H CA -0.626 55.418 56.048 -0.006 0.000 1.192 43 H CB 1.409 31.165 29.762 -0.010 0.000 1.555 43 H HN 0.194 8.565 8.280 0.151 0.000 0.518 44 R N 3.327 123.944 120.500 0.195 0.000 2.870 44 R HA 0.112 4.423 4.340 -0.049 0.000 0.262 44 R C -1.695 174.573 176.300 -0.053 0.000 1.112 44 R CA -1.235 54.876 56.100 0.019 0.000 0.976 44 R CB 2.235 32.572 30.300 0.061 0.000 1.261 44 R HN 0.351 8.844 8.270 0.371 0.000 0.453 45 E N 1.899 121.983 120.200 -0.194 0.000 2.465 45 E HA -0.149 4.077 4.350 -0.207 0.000 0.260 45 E C 1.144 177.738 176.600 -0.010 0.000 0.980 45 E CA 0.598 56.864 56.400 -0.225 0.000 0.927 45 E CB 0.816 30.139 29.700 -0.629 0.000 0.934 45 E HN 0.071 8.253 8.360 -0.296 0.000 0.459 46 E N 4.939 125.143 120.200 0.005 0.000 2.021 46 E HA -0.380 4.016 4.350 0.076 0.000 0.200 46 E C 2.257 178.911 176.600 0.090 0.000 1.015 46 E CA 3.596 60.030 56.400 0.057 0.000 0.824 46 E CB -0.094 29.631 29.700 0.042 0.000 0.762 46 E HN 0.529 8.865 8.360 -0.039 0.000 0.454 47 I N -1.018 119.615 120.570 0.104 0.000 2.208 47 I HA -0.451 3.766 4.170 0.078 0.000 0.245 47 I C 0.873 177.104 176.117 0.189 0.000 1.097 47 I CA 3.763 65.140 61.300 0.128 0.000 1.363 47 I CB -0.254 37.828 38.000 0.137 0.000 1.051 47 I HN -0.051 8.206 8.210 0.079 0.000 0.413 48 Y N -1.857 118.445 120.300 0.002 0.000 1.993 48 Y HA -0.571 3.978 4.550 -0.000 0.000 0.267 48 Y C 2.078 177.980 175.900 0.003 0.000 1.155 48 Y CA 2.893 60.995 58.100 0.003 0.000 1.105 48 Y CB -0.711 37.753 38.460 0.006 0.000 0.960 48 Y HN -0.314 8.224 8.280 0.442 0.007 0.486 49 Q N -3.232 116.683 119.800 0.192 0.000 2.297 49 Q HA -0.315 4.123 4.340 0.078 -0.051 0.204 49 Q C 2.570 178.601 176.000 0.052 0.000 0.962 49 Q CA 2.532 58.394 55.803 0.097 0.000 0.879 49 Q CB -0.597 28.197 28.738 0.092 0.000 0.947 49 Q HN -0.315 8.094 8.270 0.231 0.000 0.462 50 R N -0.363 120.170 120.500 0.055 0.000 2.189 50 R HA -0.164 4.301 4.340 -0.001 -0.126 0.223 50 R C 2.114 178.411 176.300 -0.005 0.000 1.092 50 R CA 3.522 59.631 56.100 0.015 0.000 0.989 50 R CB 0.093 30.404 30.300 0.018 0.000 0.876 50 R HN 0.071 8.257 8.270 0.089 0.137 0.457 51 I N -6.622 113.948 120.570 0.000 0.000 3.939 51 I HA 0.158 4.313 4.170 -0.024 0.000 0.313 51 I C 0.981 177.082 176.117 -0.026 0.000 1.274 51 I CA 1.771 63.058 61.300 -0.021 0.000 1.301 51 I CB 0.410 38.392 38.000 -0.031 0.000 1.105 51 I HN -0.391 7.688 8.210 0.019 0.143 0.427 52 Q N -0.223 119.566 119.800 -0.019 0.000 2.514 52 Q HA -0.034 4.289 4.340 -0.028 0.000 0.208 52 Q C 1.130 177.126 176.000 -0.007 0.000 0.938 52 Q CA 1.209 57.000 55.803 -0.020 0.000 0.892 52 Q CB 0.402 29.123 28.738 -0.028 0.000 1.050 52 Q HN -0.421 7.751 8.270 -0.003 0.096 0.595 53 A N 0.124 122.949 122.820 0.008 0.000 1.821 53 A HA -0.075 4.249 4.320 0.008 0.000 0.215 53 A C 0.886 178.470 177.584 -0.001 0.000 1.214 53 A CA 1.531 53.574 52.037 0.010 0.000 0.608 53 A CB 0.279 19.294 19.000 0.025 0.000 0.862 53 A HN -0.106 7.972 8.150 0.020 0.084 0.448 54 E N -1.205 118.993 120.200 -0.004 0.000 2.176 54 E HA 0.114 4.453 4.350 -0.019 0.000 0.267 54 E C -1.373 175.206 176.600 -0.035 0.000 0.893 54 E CA -0.942 55.446 56.400 -0.019 0.000 0.761 54 E CB 2.651 32.339 29.700 -0.019 0.000 1.133 54 E HN 0.088 8.347 8.360 0.005 0.104 0.409 55 K N 4.704 125.078 120.400 -0.044 0.000 2.165 55 K HA -0.114 4.305 4.320 -0.047 -0.128 0.270 55 K C 0.119 176.659 176.600 -0.099 0.000 1.091 55 K CA 0.120 56.373 56.287 -0.057 0.000 1.019 55 K CB -1.694 30.776 32.500 -0.048 0.000 1.101 55 K HN 0.431 8.659 8.250 -0.037 0.000 0.397 56 S N 2.587 118.224 115.700 -0.105 0.000 3.454 56 S HA -0.316 4.075 4.470 -0.132 0.000 0.508 56 S C -1.076 173.355 174.600 -0.281 0.000 0.738 56 S CA 1.172 59.266 58.200 -0.177 0.000 1.383 56 S CB -0.168 62.910 63.200 -0.203 0.000 0.945 56 S HN 0.766 8.922 8.310 -0.070 0.112 0.768 57 Q N 3.744 123.432 119.800 -0.188 0.000 2.481 57 Q HA -0.035 4.168 4.340 -0.230 0.000 0.219 57 Q C -0.259 175.695 176.000 -0.078 0.000 0.920 57 Q CA 0.667 56.377 55.803 -0.155 0.000 0.915 57 Q CB 1.180 29.891 28.738 -0.045 0.000 1.057 57 Q HN 0.290 8.493 8.270 -0.112 0.000 0.581 58 Q N -3.320 116.476 119.800 -0.007 0.000 0.481 58 Q HA -0.404 3.980 4.340 0.073 0.000 0.316 58 Q C -0.420 175.657 176.000 0.128 0.000 1.083 58 Q CA 0.448 56.308 55.803 0.095 0.000 0.307 58 Q CB -0.675 28.189 28.738 0.210 0.000 5.524 58 Q HN -0.225 8.032 8.270 -0.023 0.000 0.325 59 S N 0.610 116.390 115.700 0.133 0.000 2.361 59 S HA -0.187 4.334 4.470 0.086 0.000 0.214 59 S C 0.507 175.171 174.600 0.107 0.000 1.034 59 S CA 2.367 60.628 58.200 0.101 0.000 1.025 59 S CB 0.319 63.566 63.200 0.078 0.000 0.996 59 S HN 0.200 8.591 8.310 0.135 0.000 0.422 60 S N -0.915 114.851 115.700 0.110 0.000 2.449 60 S HA 0.094 4.613 4.470 0.082 0.000 0.310 60 S C -1.235 173.424 174.600 0.098 0.000 1.096 60 S CA 0.039 58.285 58.200 0.077 0.000 1.095 60 S CB 0.144 63.349 63.200 0.008 0.000 1.007 60 S HN -0.097 8.276 8.310 0.104 0.000 0.474 61 Y N 0.000 120.304 120.300 0.006 0.000 2.660 61 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 61 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 61 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 61 Y HN 0.000 8.373 8.280 0.155 0.000 0.758