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 1qxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHSRFVKVKC PDCEHEQVIF DHPSTIVKCI ICGRTVAEPT GGKGNIKAEI DATA SEQUENCE IEYVDQIE 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 4.409 4.480 -0.118 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 H N 2.555 121.595 119.070 -0.051 0.000 2.527 2 H HA 0.304 4.833 4.556 -0.045 0.000 0.321 2 H C -0.191 175.100 175.328 -0.062 0.000 1.087 2 H CA -0.711 55.307 56.048 -0.049 0.000 1.337 2 H CB 0.786 30.525 29.762 -0.039 0.000 1.440 2 H HN -0.022 8.295 8.280 0.062 0.000 0.490 3 S N 4.397 120.162 115.700 0.108 0.000 2.580 3 S HA -0.043 4.431 4.470 0.006 0.000 0.274 3 S C -0.331 174.268 174.600 -0.002 0.000 1.329 3 S CA 0.141 58.359 58.200 0.030 0.000 1.036 3 S CB 1.042 64.240 63.200 -0.003 0.000 0.919 3 S HN 0.321 8.724 8.310 0.155 0.000 0.515 4 R N 2.608 123.078 120.500 -0.050 0.000 2.888 4 R HA 0.418 4.600 4.340 -0.263 0.000 0.264 4 R C -1.697 174.523 176.300 -0.133 0.000 1.045 4 R CA -0.745 55.213 56.100 -0.236 0.000 0.962 4 R CB 4.277 34.364 30.300 -0.355 0.000 1.210 4 R HN -0.241 8.241 8.270 -0.016 -0.221 0.479 5 F N -1.550 118.415 119.950 0.026 0.000 2.399 5 F HA 0.282 4.836 4.527 0.045 0.000 0.334 5 F C -0.875 174.801 175.800 -0.207 0.000 1.097 5 F CA -2.551 55.439 58.000 -0.017 0.000 1.076 5 F CB 0.617 39.631 39.000 0.024 0.000 1.162 5 F HN 0.110 7.490 8.300 -1.533 0.000 0.495 6 V N -3.156 116.775 119.914 0.028 0.000 2.733 6 V HA 0.332 4.337 4.120 -0.191 0.000 0.306 6 V C -2.409 173.655 176.094 -0.050 0.000 1.084 6 V CA -1.283 60.945 62.300 -0.120 0.000 0.905 6 V CB 4.364 36.059 31.823 -0.212 0.000 1.010 6 V HN -0.063 8.155 8.190 0.046 0.000 0.424 7 K N 6.367 126.751 120.400 -0.026 0.000 2.227 7 K HA 0.387 4.768 4.320 -0.051 -0.091 0.280 7 K C -1.160 175.419 176.600 -0.035 0.000 1.041 7 K CA -0.895 55.374 56.287 -0.030 0.000 0.905 7 K CB 1.385 33.878 32.500 -0.011 0.000 1.068 7 K HN 0.737 8.875 8.250 -0.008 0.107 0.470 8 V N -0.368 119.516 119.914 -0.050 0.000 3.126 8 V HA 0.563 4.666 4.120 -0.029 0.000 0.314 8 V C -2.441 173.625 176.094 -0.047 0.000 1.138 8 V CA -2.882 59.393 62.300 -0.041 0.000 1.034 8 V CB 4.395 36.193 31.823 -0.042 0.000 1.075 8 V HN 1.183 9.223 8.190 -0.064 0.112 0.442 9 K N 0.014 120.393 120.400 -0.035 0.000 2.427 9 K HA 0.538 4.951 4.320 -0.049 -0.122 0.252 9 K C -1.749 174.843 176.600 -0.013 0.000 0.931 9 K CA -1.608 54.658 56.287 -0.035 0.000 0.793 9 K CB 4.092 36.568 32.500 -0.040 0.000 1.211 9 K HN 0.203 8.438 8.250 -0.025 0.000 0.426 10 C N 6.146 125.449 119.300 0.005 0.000 2.629 10 C HA 0.185 4.648 4.460 0.006 0.000 0.410 10 C C -1.354 173.645 174.990 0.015 0.000 1.339 10 C CA -0.990 58.037 59.018 0.016 0.000 1.810 10 C CB 1.531 29.292 27.740 0.036 0.000 2.549 10 C HN 0.965 9.101 8.230 0.013 0.102 0.589 11 P HA 0.027 4.451 4.420 0.007 0.000 0.218 11 P C -0.720 176.586 177.300 0.010 0.000 1.152 11 P CA 1.659 64.763 63.100 0.007 0.000 0.826 11 P CB 0.377 32.079 31.700 0.003 0.000 0.790 12 D N -3.297 117.109 120.400 0.011 0.000 2.201 12 D HA -0.013 4.632 4.640 0.008 0.000 0.209 12 D C 1.602 177.911 176.300 0.016 0.000 0.961 12 D CA 2.376 56.382 54.000 0.010 0.000 0.861 12 D CB 0.270 41.074 40.800 0.006 0.000 0.997 12 D HN 0.460 8.835 8.370 0.010 0.000 0.486 13 C N -1.722 117.592 119.300 0.024 0.000 2.475 13 C HA -0.190 4.282 4.460 0.020 0.000 0.279 13 C C -0.026 174.999 174.990 0.058 0.000 1.322 13 C CA 1.991 61.030 59.018 0.036 0.000 1.734 13 C CB 0.674 28.443 27.740 0.048 0.000 2.005 13 C HN -0.420 7.824 8.230 0.023 0.000 0.495 14 E N -5.547 114.685 120.200 0.055 0.000 3.801 14 E HA -0.375 4.112 4.350 0.031 -0.118 0.319 14 E C -1.677 174.975 176.600 0.086 0.000 0.784 14 E CA 1.345 57.777 56.400 0.052 0.000 1.183 14 E CB -1.963 27.763 29.700 0.043 0.000 1.601 14 E HN -0.147 8.093 8.360 0.041 0.144 0.441 15 H N -1.471 117.593 119.070 -0.011 0.000 2.483 15 H HA 0.169 4.718 4.556 -0.012 0.000 0.338 15 H C -1.467 173.851 175.328 -0.016 0.000 1.152 15 H CA -0.710 55.330 56.048 -0.013 0.000 1.264 15 H CB 2.028 31.781 29.762 -0.014 0.000 1.510 15 H HN -0.372 7.940 8.280 0.163 0.066 0.530 16 E N 4.112 124.027 120.200 -0.475 0.000 2.283 16 E HA -0.016 4.333 4.350 -0.151 -0.089 0.278 16 E C -1.272 175.200 176.600 -0.214 0.000 1.027 16 E CA 0.473 56.702 56.400 -0.285 0.000 0.843 16 E CB 0.990 30.529 29.700 -0.269 0.000 1.062 16 E HN 0.381 8.149 8.360 -0.988 0.000 0.401 17 Q N 2.100 121.838 119.800 -0.102 0.000 2.501 17 Q HA 0.337 4.639 4.340 -0.063 0.000 0.288 17 Q C -2.502 173.447 176.000 -0.086 0.000 1.051 17 Q CA -1.869 53.894 55.803 -0.067 0.000 0.788 17 Q CB 4.966 33.688 28.738 -0.026 0.000 1.469 17 Q HN 1.259 9.343 8.270 -0.088 0.134 0.416 18 V N 2.204 122.054 119.914 -0.107 0.000 2.407 18 V HA 0.406 4.580 4.120 -0.115 -0.123 0.291 18 V C -0.315 175.630 176.094 -0.248 0.000 1.018 18 V CA -0.834 61.381 62.300 -0.142 0.000 0.842 18 V CB 0.784 32.532 31.823 -0.125 0.000 0.996 18 V HN 0.318 8.447 8.190 -0.102 0.000 0.426 19 I N 1.316 121.734 120.570 -0.253 0.000 3.108 19 I HA 0.497 4.281 4.170 -0.643 0.000 0.312 19 I C -1.687 174.232 176.117 -0.329 0.000 1.095 19 I CA -1.593 59.480 61.300 -0.380 0.000 1.000 19 I CB 3.922 41.812 38.000 -0.184 0.000 1.229 19 I HN -0.120 7.989 8.210 -0.168 0.000 0.454 20 F N -0.186 119.776 119.950 0.021 0.000 2.382 20 F HA 0.253 4.794 4.527 0.023 0.000 0.331 20 F C 0.528 176.343 175.800 0.026 0.000 1.121 20 F CA -1.331 56.684 58.000 0.024 0.000 1.183 20 F CB 0.984 40.003 39.000 0.033 0.000 1.207 20 F HN -0.068 8.014 8.300 -0.364 0.000 0.555 21 D N 0.329 120.864 120.400 0.225 0.000 2.325 21 D HA -0.207 4.535 4.640 0.169 0.000 0.251 21 D C -0.658 175.859 176.300 0.362 0.000 1.196 21 D CA 0.484 54.626 54.000 0.237 0.000 0.866 21 D CB 0.021 40.927 40.800 0.177 0.000 1.101 21 D HN -0.010 8.490 8.370 0.217 0.000 0.476 22 H N -0.639 118.458 119.070 0.045 0.000 2.929 22 H HA -0.291 4.461 4.556 0.029 -0.178 0.341 22 H C -2.180 173.176 175.328 0.046 0.000 1.258 22 H CA -0.138 55.930 56.048 0.034 0.000 1.185 22 H CB -2.248 27.523 29.762 0.015 0.000 1.553 22 H HN 0.239 8.551 8.280 0.053 0.000 0.438 23 P HA 0.122 4.616 4.420 0.122 0.000 0.307 23 P C -0.864 176.479 177.300 0.071 0.000 1.306 23 P CA -0.457 62.719 63.100 0.127 0.000 0.742 23 P CB 0.765 32.570 31.700 0.175 0.000 1.349 24 S N -4.092 111.641 115.700 0.055 0.000 2.665 24 S HA 0.123 4.611 4.470 0.030 0.000 0.240 24 S C 0.069 174.688 174.600 0.032 0.000 1.081 24 S CA 0.556 58.775 58.200 0.032 0.000 0.887 24 S CB 0.334 63.541 63.200 0.012 0.000 0.805 24 S HN -0.067 8.284 8.310 0.067 0.000 0.486 25 T N 0.258 114.839 114.554 0.046 0.000 2.952 25 T HA 0.160 4.527 4.350 0.028 0.000 0.286 25 T C -1.034 173.691 174.700 0.042 0.000 1.024 25 T CA -1.302 60.822 62.100 0.040 0.000 1.029 25 T CB 1.841 70.736 68.868 0.044 0.000 1.094 25 T HN -0.752 7.526 8.240 0.063 0.000 0.515 26 I N 1.852 122.439 120.570 0.029 0.000 2.648 26 I HA -0.345 3.835 4.170 0.018 0.000 0.284 26 I C 0.062 176.195 176.117 0.027 0.000 1.153 26 I CA 0.301 61.614 61.300 0.022 0.000 1.426 26 I CB 0.381 38.389 38.000 0.013 0.000 1.381 26 I HN -0.008 8.217 8.210 0.024 0.000 0.571 27 V N 8.950 128.876 119.914 0.020 0.000 2.333 27 V HA 0.120 4.254 4.120 0.024 0.000 0.274 27 V C -1.681 174.415 176.094 0.005 0.000 1.028 27 V CA -0.426 61.883 62.300 0.015 0.000 0.851 27 V CB 0.499 32.325 31.823 0.006 0.000 1.000 27 V HN 0.312 8.509 8.190 0.012 0.000 0.456 28 K N 6.633 127.037 120.400 0.006 0.000 2.159 28 K HA 0.239 4.696 4.320 0.002 -0.136 0.266 28 K C -0.751 175.850 176.600 0.001 0.000 0.975 28 K CA -1.461 54.828 56.287 0.003 0.000 0.865 28 K CB 1.778 34.281 32.500 0.005 0.000 1.087 28 K HN 0.202 8.458 8.250 0.011 0.000 0.446 29 C N 5.213 124.514 119.300 0.001 0.000 2.592 29 C HA -0.136 4.329 4.460 0.008 0.000 0.408 29 C C 2.056 177.047 174.990 0.002 0.000 1.436 29 C CA 0.440 59.461 59.018 0.005 0.000 1.595 29 C CB 1.471 29.215 27.740 0.008 0.000 2.487 29 C HN 0.694 8.847 8.230 0.001 0.077 0.610 30 I N 5.052 125.626 120.570 0.006 0.000 2.916 30 I HA -0.202 3.967 4.170 -0.001 0.000 0.267 30 I C -0.591 175.517 176.117 -0.015 0.000 1.263 30 I CA 2.073 63.373 61.300 0.001 0.000 1.471 30 I CB -0.329 37.676 38.000 0.008 0.000 1.089 30 I HN 0.309 8.528 8.210 0.014 0.000 0.468 31 I N 0.981 121.538 120.570 -0.022 0.000 2.244 31 I HA -0.245 3.872 4.170 -0.090 0.000 0.231 31 I C 1.038 177.128 176.117 -0.043 0.000 1.065 31 I CA 1.893 63.156 61.300 -0.061 0.000 1.358 31 I CB -1.107 36.844 38.000 -0.082 0.000 1.130 31 I HN -0.519 7.624 8.210 -0.003 0.065 0.411 32 C N 0.254 119.536 119.300 -0.029 0.000 2.520 32 C HA -0.037 4.407 4.460 -0.026 0.000 0.291 32 C C -0.197 174.785 174.990 -0.013 0.000 1.364 32 C CA 0.544 59.548 59.018 -0.022 0.000 1.781 32 C CB 1.934 29.663 27.740 -0.018 0.000 2.171 32 C HN 0.193 8.409 8.230 -0.023 0.000 0.516 33 G N -0.833 107.962 108.800 -0.008 0.000 2.192 33 G HA2 -0.197 3.936 3.960 -0.003 0.000 0.152 33 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.152 33 G C -1.673 173.226 174.900 -0.002 0.000 1.057 33 G CA -0.457 44.640 45.100 -0.004 0.000 0.748 33 G HN -0.057 8.228 8.290 -0.008 0.000 0.488 34 R N -1.314 119.185 120.500 -0.002 0.000 2.459 34 R HA 0.187 4.526 4.340 -0.001 0.000 0.281 34 R C -0.540 175.760 176.300 -0.000 0.000 1.050 34 R CA -0.823 55.277 56.100 -0.001 0.000 1.055 34 R CB 0.892 31.192 30.300 -0.000 0.000 1.045 34 R HN -0.401 7.868 8.270 -0.002 0.000 0.495 35 T N 5.708 120.261 114.554 -0.001 0.000 2.829 35 T HA -0.049 4.491 4.350 -0.001 -0.191 0.293 35 T C 0.187 174.884 174.700 -0.004 0.000 0.970 35 T CA 2.142 64.240 62.100 -0.002 0.000 1.168 35 T CB -0.506 68.360 68.868 -0.003 0.000 0.911 35 T HN 0.276 8.516 8.240 -0.001 0.000 0.535 36 V N -1.527 118.384 119.914 -0.007 0.000 3.455 36 V HA 0.284 4.399 4.120 -0.008 0.000 0.250 36 V C -1.481 174.603 176.094 -0.017 0.000 1.230 36 V CA -0.543 61.751 62.300 -0.010 0.000 1.105 36 V CB 1.135 32.951 31.823 -0.010 0.000 0.850 36 V HN 0.594 8.781 8.190 -0.006 0.000 0.461 37 A N -1.405 121.405 122.820 -0.016 0.000 2.517 37 A HA 0.343 4.799 4.320 -0.031 -0.154 0.297 37 A C -2.844 174.729 177.584 -0.018 0.000 1.050 37 A CA -0.445 51.577 52.037 -0.024 0.000 0.694 37 A CB 3.551 22.535 19.000 -0.026 0.000 1.277 37 A HN -0.786 7.358 8.150 -0.011 0.000 0.400 38 E N 1.637 121.820 120.200 -0.029 0.000 2.222 38 E HA 0.608 4.952 4.350 -0.011 0.000 0.267 38 E C -1.791 174.789 176.600 -0.033 0.000 0.884 38 E CA -4.262 52.124 56.400 -0.022 0.000 0.764 38 E CB 3.371 33.059 29.700 -0.019 0.000 1.169 38 E HN -0.147 8.188 8.360 -0.041 0.000 0.413 39 P HA 0.056 4.458 4.420 -0.030 0.000 0.229 39 P C 0.363 177.652 177.300 -0.019 0.000 1.160 39 P CA 0.052 63.142 63.100 -0.017 0.000 0.777 39 P CB 0.306 32.008 31.700 0.004 0.000 0.814 40 T N -0.905 113.639 114.554 -0.017 0.000 0.664 40 T HA -0.441 3.903 4.350 -0.009 0.000 0.760 40 T C 0.112 174.809 174.700 -0.005 0.000 0.985 40 T CA 0.931 63.023 62.100 -0.013 0.000 3.980 40 T CB -0.206 68.649 68.868 -0.021 0.000 2.256 40 T HN -0.591 7.738 8.240 -0.015 -0.098 0.402 41 G N 0.734 109.533 108.800 -0.003 0.000 2.741 41 G HA2 -0.104 3.858 3.960 0.004 0.000 0.301 41 G HA3 -0.104 3.858 3.960 0.003 0.000 0.301 41 G C -1.154 173.751 174.900 0.009 0.000 0.834 41 G CA -0.019 45.083 45.100 0.003 0.000 1.683 41 G HN 0.162 8.449 8.290 -0.004 0.000 0.506 42 G N 3.159 111.967 108.800 0.014 0.000 2.892 42 G HA2 -0.374 3.603 3.960 0.029 0.000 0.686 42 G HA3 -0.374 3.601 3.960 0.026 0.000 0.686 42 G C -1.284 173.640 174.900 0.041 0.000 1.244 42 G CA -0.317 44.799 45.100 0.027 0.000 0.947 42 G HN -0.542 7.754 8.290 0.011 0.000 0.584 43 K N -1.274 119.175 120.400 0.082 0.000 6.536 43 K HA -0.342 4.175 4.320 0.329 0.000 0.703 43 K C -0.367 176.213 176.600 -0.033 0.000 1.892 43 K CA 0.703 57.091 56.287 0.168 0.000 1.651 43 K CB -0.927 31.694 32.500 0.202 0.000 1.852 43 K HN 0.129 8.429 8.250 0.084 0.000 0.324 44 G N 1.804 110.530 108.800 -0.124 0.000 2.441 44 G HA2 0.005 4.133 3.960 -0.121 0.000 0.243 44 G HA3 0.005 3.877 3.960 -0.147 0.000 0.243 44 G C -1.580 173.034 174.900 -0.478 0.000 1.281 44 G CA -0.335 44.630 45.100 -0.225 0.000 0.854 44 G HN 0.225 8.537 8.290 0.037 0.000 0.560 45 N N 2.519 121.067 118.700 -0.253 0.000 2.258 45 N HA 0.257 4.803 4.740 -0.323 0.000 0.299 45 N C -1.465 173.969 175.510 -0.127 0.000 1.047 45 N CA -0.857 52.064 53.050 -0.215 0.000 0.814 45 N CB 4.176 42.589 38.487 -0.124 0.000 1.413 45 N HN 0.408 8.696 8.380 -0.153 0.000 0.478 46 I N 3.545 124.052 120.570 -0.104 0.000 2.337 46 I HA -0.165 3.972 4.170 -0.056 0.000 0.291 46 I C -0.199 175.893 176.117 -0.041 0.000 1.046 46 I CA 0.152 61.416 61.300 -0.060 0.000 1.324 46 I CB -0.149 37.823 38.000 -0.047 0.000 1.409 46 I HN 0.381 8.522 8.210 -0.114 0.000 0.494 47 K N 6.274 126.654 120.400 -0.033 0.000 2.862 47 K HA 0.009 4.316 4.320 -0.022 0.000 0.229 47 K C -1.290 175.301 176.600 -0.016 0.000 1.107 47 K CA -0.808 55.465 56.287 -0.022 0.000 1.222 47 K CB -1.118 31.370 32.500 -0.020 0.000 1.067 47 K HN -0.098 8.132 8.250 -0.033 0.000 0.464 48 A N -1.271 121.538 122.820 -0.017 0.000 2.566 48 A HA 0.164 4.479 4.320 -0.008 0.000 0.292 48 A C -2.283 175.295 177.584 -0.010 0.000 1.112 48 A CA -1.310 50.720 52.037 -0.012 0.000 0.707 48 A CB 2.975 21.967 19.000 -0.014 0.000 1.302 48 A HN -1.001 7.036 8.150 -0.021 0.101 0.409 49 E N 0.612 120.807 120.200 -0.007 0.000 2.220 49 E HA 0.013 4.363 4.350 -0.001 0.000 0.272 49 E C -0.820 175.777 176.600 -0.005 0.000 1.099 49 E CA -0.745 55.653 56.400 -0.003 0.000 0.907 49 E CB 0.563 30.262 29.700 -0.001 0.000 1.022 49 E HN 0.004 8.361 8.360 -0.006 0.000 0.428 50 I N 5.719 126.289 120.570 0.000 0.000 2.474 50 I HA -0.214 3.951 4.170 -0.008 0.000 0.287 50 I C -0.061 176.065 176.117 0.015 0.000 1.048 50 I CA 1.052 62.354 61.300 0.003 0.000 1.383 50 I CB 0.430 38.434 38.000 0.007 0.000 1.412 50 I HN 0.385 8.597 8.210 0.004 0.000 0.531 51 I N 7.409 127.988 120.570 0.015 0.000 2.726 51 I HA 0.013 4.197 4.170 0.023 0.000 0.243 51 I C -0.095 176.060 176.117 0.063 0.000 1.082 51 I CA 1.428 62.744 61.300 0.027 0.000 1.447 51 I CB 1.470 39.475 38.000 0.009 0.000 1.250 51 I HN 0.305 8.518 8.210 0.005 0.000 0.453 52 E N -4.958 115.293 120.200 0.085 0.000 2.299 52 E HA 0.082 4.567 4.350 0.225 0.000 0.260 52 E C -1.780 174.954 176.600 0.224 0.000 1.288 52 E CA -0.833 55.678 56.400 0.185 0.000 0.904 52 E CB 2.743 32.543 29.700 0.167 0.000 1.562 52 E HN -0.816 7.577 8.360 0.056 0.000 0.462 53 Y N -1.317 119.048 120.300 0.108 0.000 2.336 53 Y HA -0.114 4.587 4.550 0.252 0.000 0.331 53 Y C 0.441 176.439 175.900 0.163 0.000 1.211 53 Y CA 0.814 59.045 58.100 0.218 0.000 1.346 53 Y CB 0.536 39.161 38.460 0.275 0.000 1.271 53 Y HN 0.126 8.796 8.280 0.650 0.000 0.538 54 V N -0.238 119.842 119.914 0.276 0.000 2.837 54 V HA 0.034 4.146 4.120 -0.012 0.000 0.310 54 V C -0.649 175.196 176.094 -0.414 0.000 1.059 54 V CA -2.139 60.132 62.300 -0.048 0.000 1.004 54 V CB 1.784 33.559 31.823 -0.080 0.000 1.045 54 V HN -0.434 8.053 8.190 0.496 0.000 0.465 55 D N -0.320 119.883 120.400 -0.327 0.000 2.348 55 D HA -0.003 4.386 4.640 -0.418 0.000 0.211 55 D C 0.270 176.290 176.300 -0.468 0.000 0.998 55 D CA 1.040 54.816 54.000 -0.374 0.000 0.873 55 D CB 0.471 41.169 40.800 -0.171 0.000 0.925 55 D HN 0.173 8.426 8.370 -0.196 0.000 0.524 56 Q N -0.806 118.735 119.800 -0.433 0.000 2.513 56 Q HA -0.074 4.143 4.340 -0.205 0.000 0.227 56 Q C -0.050 175.741 176.000 -0.349 0.000 1.257 56 Q CA 0.013 55.643 55.803 -0.289 0.000 0.915 56 Q CB -0.881 27.763 28.738 -0.156 0.000 1.507 56 Q HN -0.179 7.824 8.270 -0.372 0.043 0.543 57 I N 1.070 121.471 120.570 -0.281 0.000 3.211 57 I HA -0.030 4.233 4.170 0.155 0.000 0.297 57 I C 0.164 176.352 176.117 0.120 0.000 1.095 57 I CA -0.651 60.645 61.300 -0.005 0.000 1.239 57 I CB 0.924 38.976 38.000 0.087 0.000 1.455 57 I HN -0.480 7.590 8.210 -0.234 0.000 0.630 58 E N 0.000 120.326 120.200 0.210 0.000 2.725 58 E HA 0.000 4.442 4.350 0.153 0.000 0.291 58 E CA 0.000 56.493 56.400 0.155 0.000 0.976 58 E CB 0.000 29.796 29.700 0.160 0.000 0.812 58 E HN 0.000 8.534 8.360 0.291 0.000 0.440