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_A 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 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 L N 3.682 124.906 121.223 0.001 0.000 2.316 2 L HA 0.401 4.742 4.340 0.002 0.000 0.280 2 L C -0.974 175.897 176.870 0.002 0.000 1.006 2 L CA 0.325 55.167 54.840 0.002 0.000 0.836 2 L CB 0.843 42.903 42.059 0.003 0.000 1.221 2 L HN 0.216 8.446 8.230 0.002 0.000 0.418 3 I N 5.785 126.356 120.570 0.002 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 38.283 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 9.001 130.227 121.223 0.004 0.000 2.356 4 L HA 0.401 4.743 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 -0.413 54.429 54.840 0.004 0.000 0.822 4 L CB 1.257 43.318 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 5.057 119.614 114.554 0.004 0.000 2.937 5 T HA -0.064 4.289 4.350 0.005 0.000 0.316 5 T C -0.378 174.325 174.700 0.005 0.000 1.079 5 T CA 0.519 62.621 62.100 0.004 0.000 1.131 5 T CB 0.780 69.651 68.868 0.004 0.000 1.000 5 T HN 0.171 8.413 8.240 0.003 0.000 0.549 6 R N 3.223 123.726 120.500 0.005 0.000 2.629 6 R HA 0.176 4.519 4.340 0.005 0.000 0.266 6 R C -2.056 174.247 176.300 0.005 0.000 1.051 6 R CA -0.547 55.556 56.100 0.005 0.000 0.895 6 R CB 2.306 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 2.646 123.149 120.500 0.005 0.000 2.569 7 R HA 0.006 4.474 4.340 0.005 -0.125 0.178 7 R C -2.198 174.104 176.300 0.004 0.000 1.321 7 R CA 0.361 56.464 56.100 0.005 0.000 0.800 7 R CB 0.524 30.826 30.300 0.004 0.000 1.425 7 R HN 0.222 8.494 8.270 0.004 0.000 0.423 8 V N -2.456 117.460 119.914 0.003 0.000 5.615 8 V HA 0.093 4.215 4.120 0.002 0.000 0.111 8 V C -1.892 174.204 176.094 0.002 0.000 1.180 8 V CA 0.848 63.150 62.300 0.003 0.000 0.712 8 V CB 0.927 32.751 31.823 0.003 0.000 0.856 8 V HN 0.721 8.914 8.190 0.004 0.000 0.692 9 G N 0.514 109.315 108.800 0.003 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 -0.865 174.037 174.900 0.003 0.000 3.853 9 G CA 0.017 45.118 45.100 0.003 0.000 0.453 9 G HN -0.728 7.564 8.290 0.003 0.000 0.287 10 E N 1.186 121.389 120.200 0.004 0.000 3.570 10 E HA 0.143 4.495 4.350 0.004 0.000 0.298 10 E C -1.143 175.459 176.600 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 0.006 0.000 1.247 10 E HN 0.048 8.411 8.360 0.005 0.000 0.778 11 T N -0.165 114.392 114.554 0.005 0.000 3.952 11 T HA 0.029 4.491 4.350 0.006 -0.108 0.221 11 T C -1.850 172.853 174.700 0.005 0.000 0.568 11 T CA 0.286 62.389 62.100 0.005 0.000 0.883 11 T CB -0.164 68.706 68.868 0.004 0.000 1.313 11 T HN -0.021 8.223 8.240 0.006 0.000 0.492 12 L N 2.429 123.656 121.223 0.007 0.000 2.330 12 L HA 0.595 4.938 4.340 0.006 0.000 0.271 12 L C -1.835 175.039 176.870 0.007 0.000 1.013 12 L CA -1.112 53.732 54.840 0.007 0.000 0.816 12 L CB 2.865 44.929 42.059 0.008 0.000 1.287 12 L HN -0.239 7.995 8.230 0.008 0.000 0.435 13 M N 2.806 122.410 119.600 0.006 0.000 2.035 13 M HA 0.234 4.719 4.480 0.007 0.000 0.286 13 M C -2.315 173.988 176.300 0.006 0.000 0.907 13 M CA -0.626 54.678 55.300 0.006 0.000 0.935 13 M CB 1.774 34.377 32.600 0.005 0.000 1.557 13 M HN 0.236 8.529 8.290 0.005 0.000 0.426 14 I N 5.162 125.737 120.570 0.007 0.000 2.378 14 I HA 0.185 4.358 4.170 0.006 0.000 0.291 14 I C -0.813 175.308 176.117 0.007 0.000 0.992 14 I CA -1.286 60.019 61.300 0.007 0.000 1.154 14 I CB 0.487 38.492 38.000 0.008 0.000 1.315 14 I HN 0.281 8.496 8.210 0.008 0.000 0.448 15 G N 7.720 116.523 108.800 0.005 0.000 1.920 15 G HA2 -0.140 3.823 3.960 0.005 0.000 0.210 15 G HA3 -0.140 3.823 3.960 0.005 0.000 0.210 15 G C -1.081 173.821 174.900 0.003 0.000 1.302 15 G CA 0.061 45.164 45.100 0.005 0.000 1.333 15 G HN 0.427 8.720 8.290 0.005 0.000 0.452 16 D N 1.023 121.425 120.400 0.003 0.000 2.817 16 D HA 0.117 4.758 4.640 0.002 0.000 0.316 16 D C -1.393 174.908 176.300 0.002 0.000 1.565 16 D CA 1.001 55.002 54.000 0.002 0.000 0.901 16 D CB 0.281 41.081 40.800 0.001 0.000 1.520 16 D HN 0.175 8.547 8.370 0.003 0.000 0.404 17 E N -3.576 116.625 120.200 0.002 0.000 2.246 17 E HA -0.018 4.333 4.350 0.002 0.000 0.201 17 E C -2.618 173.984 176.600 0.003 0.000 1.156 17 E CA -0.067 56.335 56.400 0.002 0.000 0.484 17 E CB -0.571 29.130 29.700 0.001 0.000 0.847 17 E HN -0.284 8.078 8.360 0.003 0.000 0.451 18 V N -4.732 115.185 119.914 0.004 0.000 3.624 18 V HA 0.700 4.823 4.120 0.006 0.000 0.297 18 V C -1.422 174.675 176.094 0.006 0.000 1.319 18 V CA -2.077 60.226 62.300 0.006 0.000 0.990 18 V CB 1.853 33.681 31.823 0.008 0.000 1.247 18 V HN -0.431 7.761 8.190 0.004 0.000 0.476 19 T N -3.234 111.325 114.554 0.008 0.000 4.111 19 T HA 0.038 4.557 4.350 0.007 -0.165 0.370 19 T C -1.950 172.755 174.700 0.009 0.000 0.846 19 T CA 0.413 62.517 62.100 0.007 0.000 0.979 19 T CB -0.081 68.790 68.868 0.005 0.000 1.246 19 T HN -0.023 8.223 8.240 0.010 0.000 0.443 20 V N 6.019 125.940 119.914 0.011 0.000 2.376 20 V HA 0.302 4.430 4.120 0.014 0.000 0.287 20 V C -1.374 174.726 176.094 0.011 0.000 1.015 20 V CA -1.614 60.694 62.300 0.013 0.000 0.834 20 V CB 1.399 33.233 31.823 0.018 0.000 1.001 20 V HN 0.633 8.829 8.190 0.010 0.000 0.428 21 T N 8.188 122.747 114.554 0.010 0.000 2.743 21 T HA 0.293 4.648 4.350 0.008 0.000 0.292 21 T C -1.053 173.652 174.700 0.009 0.000 0.972 21 T CA -2.339 59.766 62.100 0.008 0.000 0.967 21 T CB 1.092 69.962 68.868 0.004 0.000 0.926 21 T HN 0.005 8.251 8.240 0.009 0.000 0.459 22 V N 6.747 126.668 119.914 0.010 0.000 2.135 22 V HA 0.197 4.326 4.120 0.015 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 0.012 0.000 1.585 22 V CB -1.000 30.832 31.823 0.014 0.000 1.470 22 V HN 0.450 8.646 8.190 0.010 0.000 0.513 23 L N 3.358 124.585 121.223 0.006 0.000 2.241 23 L HA -0.550 3.792 4.340 0.003 0.000 0.244 23 L C 1.687 178.560 176.870 0.005 0.000 1.128 23 L CA 3.070 57.912 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 0.005 0.065 0.444 24 G N -6.172 102.631 108.800 0.006 0.000 2.579 24 G HA2 -0.423 3.542 3.960 0.008 0.000 0.222 24 G HA3 -0.423 3.541 3.960 0.006 0.000 0.222 24 G C -0.601 174.302 174.900 0.005 0.000 1.201 24 G CA 0.387 45.491 45.100 0.007 0.000 0.710 24 G HN 0.436 8.730 8.290 0.006 0.000 0.516 25 V N 4.333 124.249 119.914 0.004 0.000 2.546 25 V HA -0.024 4.098 4.120 0.004 0.000 0.284 25 V C -0.706 175.390 176.094 0.002 0.000 1.050 25 V CA 0.122 62.424 62.300 0.003 0.000 0.981 25 V CB -0.084 31.740 31.823 0.003 0.000 0.990 25 V HN -0.617 7.482 8.190 0.003 0.093 0.474 26 K N 4.483 124.884 120.400 0.003 0.000 3.040 26 K HA 0.095 4.416 4.320 0.002 0.000 0.300 26 K C 0.242 176.844 176.600 0.003 0.000 1.092 26 K CA -0.181 56.108 56.287 0.002 0.000 0.831 26 K CB 3.008 35.509 32.500 0.001 0.000 1.469 26 K HN -0.120 8.132 8.250 0.003 0.000 0.365 27 G N 1.118 109.920 108.800 0.004 0.000 2.700 27 G HA2 -0.215 3.748 3.960 0.004 0.000 0.179 27 G HA3 -0.215 3.748 3.960 0.005 0.000 0.179 27 G C -0.010 174.893 174.900 0.005 0.000 1.497 27 G CA 1.388 46.491 45.100 0.004 0.000 0.839 27 G HN 0.407 8.699 8.290 0.003 0.000 0.540 28 N N -1.165 117.539 118.700 0.005 0.000 2.368 28 N HA -0.049 4.694 4.740 0.006 0.000 0.178 28 N C 0.367 175.882 175.510 0.007 0.000 1.021 28 N CA 0.631 53.684 53.050 0.006 0.000 0.875 28 N CB 0.575 39.066 38.487 0.007 0.000 1.020 28 N HN 0.047 8.431 8.380 0.006 0.000 0.433 29 Q N -0.181 119.622 119.800 0.006 0.000 2.282 29 Q HA 0.118 4.463 4.340 0.009 0.000 0.260 29 Q C -1.223 174.779 176.000 0.003 0.000 0.964 29 Q CA -0.998 54.809 55.803 0.006 0.000 0.880 29 Q CB 1.880 30.621 28.738 0.004 0.000 1.286 29 Q HN -0.337 7.937 8.270 0.006 0.000 0.445 30 V N 4.685 124.602 119.914 0.005 0.000 2.368 30 V HA -0.011 4.110 4.120 0.002 0.000 0.266 30 V C -0.773 175.320 176.094 -0.003 0.000 1.045 30 V CA -0.217 62.085 62.300 0.003 0.000 0.899 30 V CB 0.465 32.293 31.823 0.008 0.000 1.006 30 V HN 0.253 8.449 8.190 0.009 0.000 0.470 31 R N 7.934 128.428 120.500 -0.010 0.000 2.309 31 R HA -0.062 4.258 4.340 -0.034 0.000 0.331 31 R C -0.722 175.568 176.300 -0.016 0.000 1.116 31 R CA -0.350 55.736 56.100 -0.022 0.000 0.970 31 R CB -0.852 29.433 30.300 -0.025 0.000 1.024 31 R HN 0.268 8.534 8.270 -0.007 0.000 0.472 32 I N 5.142 125.704 120.570 -0.014 0.000 2.395 32 I HA -0.026 4.147 4.170 0.005 0.000 0.289 32 I C -0.096 176.018 176.117 -0.006 0.000 1.023 32 I CA -1.461 59.840 61.300 0.002 0.000 1.350 32 I CB -0.121 37.896 38.000 0.028 0.000 1.409 32 I HN -0.351 7.848 8.210 -0.020 0.000 0.507 33 G N 6.797 115.597 108.800 0.000 0.000 2.370 33 G HA2 0.271 4.224 3.960 -0.012 0.000 0.317 33 G HA3 0.271 4.228 3.960 -0.006 0.000 0.317 33 G C -2.324 172.583 174.900 0.011 0.000 1.162 33 G CA -0.661 44.437 45.100 -0.003 0.000 0.922 33 G HN 0.062 8.354 8.290 0.004 0.000 0.454 34 V N 3.653 123.576 119.914 0.016 0.000 2.304 34 V HA 0.172 4.307 4.120 0.025 0.000 0.278 34 V C -1.062 175.044 176.094 0.020 0.000 1.018 34 V CA -2.272 60.044 62.300 0.027 0.000 0.814 34 V CB 0.524 32.378 31.823 0.052 0.000 1.021 34 V HN 0.079 8.275 8.190 0.010 0.000 0.440 35 N N 9.036 127.744 118.700 0.014 0.000 2.462 35 N HA 0.214 4.959 4.740 0.009 0.000 0.242 35 N C -2.588 172.929 175.510 0.012 0.000 1.010 35 N CA -1.085 51.971 53.050 0.010 0.000 0.939 35 N CB 1.395 39.885 38.487 0.005 0.000 1.127 35 N HN -0.057 8.332 8.380 0.013 0.000 0.509 36 A N 4.966 127.795 122.820 0.014 0.000 2.486 36 A HA 0.419 4.746 4.320 0.011 0.000 0.300 36 A C -2.436 175.154 177.584 0.010 0.000 1.048 36 A CA -2.579 49.467 52.037 0.013 0.000 0.696 36 A CB 2.085 21.097 19.000 0.019 0.000 1.278 36 A HN -0.158 8.000 8.150 0.014 0.000 0.405 37 P HA 0.194 4.616 4.420 0.002 0.000 0.279 37 P C -0.499 176.802 177.300 0.002 0.000 1.252 37 P CA -0.654 62.448 63.100 0.003 0.000 0.811 37 P CB 1.149 32.850 31.700 0.001 0.000 1.035 38 K N -0.004 120.395 120.400 -0.001 0.000 2.708 38 K HA 0.106 4.422 4.320 -0.006 0.000 0.219 38 K C -0.043 176.551 176.600 -0.010 0.000 1.068 38 K CA 0.753 57.037 56.287 -0.006 0.000 1.212 38 K CB -0.764 31.732 32.500 -0.007 0.000 0.978 38 K HN 0.229 8.478 8.250 -0.002 0.000 0.475 39 E N -1.154 119.042 120.200 -0.007 0.000 2.206 39 E HA -0.083 4.261 4.350 -0.010 0.000 0.195 39 E C -0.274 176.320 176.600 -0.010 0.000 0.935 39 E CA 0.678 57.072 56.400 -0.009 0.000 0.875 39 E CB 0.660 30.357 29.700 -0.006 0.000 0.841 39 E HN -0.002 8.250 8.360 -0.005 0.105 0.477 40 V N 1.125 121.035 119.914 -0.007 0.000 2.904 40 V HA 0.031 4.146 4.120 -0.008 0.000 0.305 40 V C 0.117 176.204 176.094 -0.012 0.000 1.067 40 V CA -0.380 61.916 62.300 -0.007 0.000 1.044 40 V CB 0.769 32.591 31.823 -0.002 0.000 1.050 40 V HN -0.287 7.900 8.190 -0.005 0.000 0.475 41 S N 2.176 117.869 115.700 -0.013 0.000 2.643 41 S HA -0.144 4.303 4.470 -0.039 0.000 0.329 41 S C -0.570 174.027 174.600 -0.006 0.000 1.193 41 S CA 0.848 59.036 58.200 -0.020 0.000 1.293 41 S CB -0.511 62.681 63.200 -0.013 0.000 1.205 41 S HN 0.170 8.475 8.310 -0.009 0.000 0.550 42 V N 6.194 126.101 119.914 -0.013 0.000 2.444 42 V HA 0.226 4.370 4.120 0.039 0.000 0.294 42 V C -1.776 174.344 176.094 0.043 0.000 1.022 42 V CA -0.530 61.782 62.300 0.021 0.000 0.850 42 V CB 1.960 33.795 31.823 0.020 0.000 0.992 42 V HN -0.231 7.937 8.190 -0.036 0.000 0.426 43 H N 7.738 126.805 119.070 -0.005 0.000 2.538 43 H HA 0.286 4.838 4.556 -0.007 0.000 0.353 43 H C -0.356 174.961 175.328 -0.020 0.000 1.109 43 H CA -0.626 55.416 56.048 -0.011 0.000 1.192 43 H CB 1.407 31.160 29.762 -0.016 0.000 1.555 43 H HN 0.194 8.562 8.280 0.147 0.000 0.518 44 R N 3.327 123.942 120.500 0.191 0.000 2.870 44 R HA 0.113 4.421 4.340 -0.053 0.000 0.262 44 R C -1.694 174.572 176.300 -0.056 0.000 1.112 44 R CA -1.235 54.875 56.100 0.016 0.000 0.976 44 R CB 2.233 32.568 30.300 0.058 0.000 1.261 44 R HN 0.351 8.841 8.270 0.367 0.000 0.453 45 E N 1.901 121.983 120.200 -0.196 0.000 2.465 45 E HA -0.149 4.075 4.350 -0.210 0.000 0.260 45 E C 1.145 177.738 176.600 -0.011 0.000 0.980 45 E CA 0.597 56.861 56.400 -0.227 0.000 0.927 45 E CB 0.816 30.138 29.700 -0.631 0.000 0.934 45 E HN 0.071 8.251 8.360 -0.299 0.000 0.459 46 E N 4.939 125.141 120.200 0.003 0.000 2.021 46 E HA -0.380 4.015 4.350 0.074 0.000 0.200 46 E C 2.257 178.913 176.600 0.093 0.000 1.015 46 E CA 3.595 60.028 56.400 0.056 0.000 0.824 46 E CB -0.095 29.627 29.700 0.036 0.000 0.762 46 E HN 0.529 8.863 8.360 -0.043 0.000 0.454 47 I N -1.018 119.617 120.570 0.108 0.000 2.208 47 I HA -0.451 3.773 4.170 0.090 0.000 0.245 47 I C 0.870 177.104 176.117 0.194 0.000 1.097 47 I CA 3.759 65.140 61.300 0.135 0.000 1.363 47 I CB -0.255 37.830 38.000 0.142 0.000 1.051 47 I HN -0.051 8.207 8.210 0.080 0.000 0.413 48 Y N -1.854 118.448 120.300 0.004 0.000 1.993 48 Y HA -0.572 3.977 4.550 -0.002 0.000 0.267 48 Y C 2.078 177.980 175.900 0.003 0.000 1.155 48 Y CA 2.896 60.997 58.100 0.002 0.000 1.105 48 Y CB -0.711 37.752 38.460 0.005 0.000 0.960 48 Y HN -0.314 8.225 8.280 0.443 0.007 0.486 49 Q N -3.231 116.685 119.800 0.193 0.000 2.297 49 Q HA -0.316 4.122 4.340 0.078 -0.051 0.204 49 Q C 2.570 178.607 176.000 0.061 0.000 0.962 49 Q CA 2.534 58.398 55.803 0.100 0.000 0.879 49 Q CB -0.597 28.197 28.738 0.094 0.000 0.947 49 Q HN -0.315 8.095 8.270 0.232 0.000 0.462 50 R N -0.360 120.182 120.500 0.070 0.000 2.189 50 R HA -0.168 4.318 4.340 0.037 -0.123 0.223 50 R C 2.060 178.373 176.300 0.022 0.000 1.092 50 R CA 3.547 59.673 56.100 0.044 0.000 0.989 50 R CB 0.095 30.425 30.300 0.050 0.000 0.876 50 R HN 0.073 8.265 8.270 0.100 0.137 0.457 51 I N -6.604 113.973 120.570 0.012 0.000 3.939 51 I HA 0.160 4.321 4.170 -0.016 0.000 0.313 51 I C 0.991 177.085 176.117 -0.039 0.000 1.274 51 I CA 1.766 63.055 61.300 -0.020 0.000 1.301 51 I CB 0.402 38.380 38.000 -0.037 0.000 1.105 51 I HN -0.388 7.694 8.210 0.026 0.143 0.427 52 Q N -0.227 119.556 119.800 -0.029 0.000 2.514 52 Q HA -0.034 4.274 4.340 -0.053 0.000 0.208 52 Q C 1.124 177.116 176.000 -0.015 0.000 0.938 52 Q CA 1.211 56.992 55.803 -0.036 0.000 0.892 52 Q CB 0.404 29.115 28.738 -0.045 0.000 1.050 52 Q HN -0.421 7.749 8.270 -0.007 0.096 0.595 53 A N 0.119 122.943 122.820 0.006 0.000 1.821 53 A HA -0.075 4.248 4.320 0.005 0.000 0.215 53 A C 0.888 178.475 177.584 0.006 0.000 1.214 53 A CA 1.539 53.582 52.037 0.011 0.000 0.608 53 A CB 0.276 19.292 19.000 0.027 0.000 0.862 53 A HN -0.108 7.969 8.150 0.019 0.084 0.448 54 E N -1.164 119.042 120.200 0.011 0.000 2.176 54 E HA 0.098 4.449 4.350 0.003 0.000 0.267 54 E C -1.302 175.302 176.600 0.007 0.000 0.893 54 E CA -1.059 55.345 56.400 0.008 0.000 0.761 54 E CB 2.312 32.018 29.700 0.010 0.000 1.133 54 E HN 0.099 8.367 8.360 0.020 0.104 0.409 55 K N 5.428 125.829 120.400 0.002 0.000 2.163 55 K HA -0.169 4.259 4.320 -0.002 -0.109 0.267 55 K C -0.130 176.474 176.600 0.007 0.000 1.098 55 K CA 0.245 56.533 56.287 0.001 0.000 1.062 55 K CB -1.700 30.799 32.500 -0.002 0.000 1.033 55 K HN 0.460 8.709 8.250 -0.001 0.000 0.396 56 S N 4.751 120.458 115.700 0.011 0.000 2.368 56 S HA -0.347 4.132 4.470 0.016 0.000 0.226 56 S C 0.467 175.074 174.600 0.012 0.000 1.044 56 S CA 2.988 61.197 58.200 0.015 0.000 1.062 56 S CB 0.470 63.683 63.200 0.020 0.000 0.931 56 S HN 0.891 9.097 8.310 0.012 0.111 0.440 57 Q N -2.833 116.974 119.800 0.012 0.000 2.035 57 Q HA 0.094 4.440 4.340 0.010 0.000 0.158 57 Q C -1.649 174.357 176.000 0.011 0.000 0.557 57 Q CA 0.498 56.308 55.803 0.011 0.000 0.817 57 Q CB 1.115 29.860 28.738 0.013 0.000 1.066 57 Q HN 0.259 8.535 8.270 0.011 0.000 0.353 58 Q N -0.410 119.398 119.800 0.012 0.000 2.900 58 Q HA 0.333 4.679 4.340 0.010 0.000 0.297 58 Q C -2.091 173.921 176.000 0.020 0.000 0.889 58 Q CA -0.859 54.952 55.803 0.014 0.000 0.777 58 Q CB 1.833 30.581 28.738 0.016 0.000 1.518 58 Q HN 0.045 8.323 8.270 0.014 0.000 0.430 59 S N 0.083 115.800 115.700 0.028 0.000 2.556 59 S HA 0.279 4.777 4.470 0.047 0.000 0.271 59 S C -1.380 173.268 174.600 0.080 0.000 1.135 59 S CA -0.550 57.678 58.200 0.048 0.000 0.858 59 S CB 2.200 65.419 63.200 0.031 0.000 1.114 59 S HN 0.044 8.369 8.310 0.026 0.000 0.468 60 S N 2.097 117.861 115.700 0.107 0.000 2.438 60 S HA 0.447 4.970 4.470 0.090 0.000 0.293 60 S C -1.542 173.184 174.600 0.209 0.000 1.141 60 S CA -0.184 58.081 58.200 0.110 0.000 1.080 60 S CB 0.326 63.559 63.200 0.056 0.000 0.978 60 S HN 0.117 8.488 8.310 0.102 0.000 0.479 61 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 61 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 61 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 61 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 61 Y HN 0.000 8.376 8.280 0.160 0.000 0.758