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 1hyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKWAEDNEVQ NCMACGKGFS VTVRRHHCRQ CGNIFCAECS AKNALTPSSK DATA SEQUENCE KPVRVCDACF NDLQG 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 4.359 4.340 0.031 0.000 0.208 1 R C 0.000 176.336 176.300 0.060 0.000 0.893 1 R CA 0.000 56.122 56.100 0.036 0.000 0.921 1 R CB 0.000 30.317 30.300 0.028 0.000 0.687 2 K N 4.450 124.905 120.400 0.091 0.000 2.410 2 K HA 0.121 4.501 4.320 0.099 0.000 0.204 2 K C -0.862 175.884 176.600 0.244 0.000 1.268 2 K CA 0.604 56.971 56.287 0.134 0.000 0.896 2 K CB 0.977 33.557 32.500 0.134 0.000 1.401 2 K HN 0.397 8.836 8.250 0.086 -0.138 0.479 3 W N -0.254 121.050 121.300 0.007 0.000 4.484 3 W HA 0.125 4.786 4.660 0.002 0.000 0.231 3 W C -1.644 174.880 176.519 0.008 0.000 3.471 3 W CA -0.097 57.254 57.345 0.009 0.000 1.138 3 W CB 0.191 29.663 29.460 0.020 0.000 2.115 3 W HN -0.588 7.732 8.180 0.232 0.000 0.349 4 A N 2.794 125.287 122.820 -0.545 0.000 2.897 4 A HA -0.063 3.859 4.320 -0.663 0.000 0.287 4 A C -1.407 176.042 177.584 -0.224 0.000 1.748 4 A CA 0.873 52.560 52.037 -0.583 0.000 1.397 4 A CB -1.137 17.472 19.000 -0.652 0.000 1.049 4 A HN -0.064 7.812 8.150 -0.458 0.000 0.592 5 E N 4.717 124.811 120.200 -0.177 0.000 2.593 5 E HA 0.176 4.477 4.350 -0.082 0.000 0.232 5 E C -0.123 176.398 176.600 -0.130 0.000 1.026 5 E CA -1.201 55.138 56.400 -0.102 0.000 0.772 5 E CB 1.075 30.752 29.700 -0.039 0.000 1.310 5 E HN -0.242 7.983 8.360 -0.193 0.020 0.413 6 D N 7.230 127.534 120.400 -0.161 0.000 2.276 6 D HA -0.565 3.934 4.640 -0.235 0.000 0.200 6 D C 1.017 177.249 176.300 -0.113 0.000 1.004 6 D CA 3.525 57.421 54.000 -0.173 0.000 0.898 6 D CB -0.475 40.233 40.800 -0.153 0.000 0.906 6 D HN 0.471 8.751 8.370 -0.149 0.000 0.457 7 N N 0.650 119.303 118.700 -0.078 0.000 2.144 7 N HA -0.297 4.415 4.740 -0.047 0.000 0.195 7 N C 0.780 176.266 175.510 -0.040 0.000 1.006 7 N CA 2.540 55.560 53.050 -0.049 0.000 0.880 7 N CB -0.172 38.295 38.487 -0.033 0.000 1.018 7 N HN 0.068 8.355 8.380 -0.075 0.048 0.443 8 E N -2.807 117.367 120.200 -0.044 0.000 2.569 8 E HA 0.171 4.515 4.350 -0.009 0.000 0.205 8 E C -0.842 175.744 176.600 -0.022 0.000 1.006 8 E CA -1.039 55.347 56.400 -0.022 0.000 0.985 8 E CB 0.903 30.595 29.700 -0.014 0.000 1.060 8 E HN -0.320 7.987 8.360 -0.060 0.017 0.460 9 V N 2.319 122.203 119.914 -0.049 0.000 2.267 9 V HA -0.102 4.015 4.120 -0.005 0.000 0.254 9 V C -1.083 175.076 176.094 0.108 0.000 1.144 9 V CA 0.589 62.872 62.300 -0.027 0.000 0.992 9 V CB -0.525 31.196 31.823 -0.170 0.000 1.199 9 V HN 0.487 8.422 8.190 -0.073 0.210 0.493 10 Q N 4.052 123.970 119.800 0.197 0.000 2.110 10 Q HA 0.263 4.875 4.340 0.454 0.000 0.232 10 Q C -1.500 174.638 176.000 0.230 0.000 0.810 10 Q CA -1.354 54.627 55.803 0.298 0.000 1.083 10 Q CB 0.763 29.577 28.738 0.127 0.000 1.193 10 Q HN -0.374 7.971 8.270 0.124 0.000 0.471 11 N N -2.928 115.895 118.700 0.204 0.000 2.812 11 N HA 0.083 4.856 4.740 -0.278 -0.200 0.262 11 N C -1.260 174.203 175.510 -0.078 0.000 1.241 11 N CA -0.785 52.213 53.050 -0.085 0.000 0.854 11 N CB 1.209 39.678 38.487 -0.031 0.000 1.506 11 N HN -0.676 7.846 8.380 0.338 0.061 0.576 12 C N 3.631 122.733 119.300 -0.330 0.000 2.378 12 C HA -0.329 4.244 4.460 0.188 0.000 0.395 12 C C 0.947 175.933 174.990 -0.007 0.000 1.476 12 C CA 1.530 60.513 59.018 -0.057 0.000 1.541 12 C CB 1.278 28.923 27.740 -0.158 0.000 2.524 12 C HN 0.128 7.845 8.230 -0.856 0.000 0.595 13 M N 8.195 127.801 119.600 0.010 0.000 2.618 13 M HA -0.115 4.370 4.480 0.009 0.000 0.240 13 M C -0.150 176.210 176.300 0.101 0.000 1.123 13 M CA 1.967 57.275 55.300 0.013 0.000 1.060 13 M CB -0.221 32.342 32.600 -0.062 0.000 1.535 13 M HN 0.438 8.712 8.290 -0.027 0.000 0.507 14 A N -0.704 122.225 122.820 0.182 0.000 1.997 14 A HA 0.054 4.494 4.320 0.200 0.000 0.214 14 A C 0.513 178.153 177.584 0.094 0.000 1.458 14 A CA 1.640 53.803 52.037 0.210 0.000 0.692 14 A CB 0.531 19.747 19.000 0.359 0.000 1.145 14 A HN -0.131 8.062 8.150 0.188 0.070 0.515 15 C N -2.624 116.714 119.300 0.063 0.000 2.492 15 C HA 0.052 4.517 4.460 0.008 0.000 0.279 15 C C 0.678 175.652 174.990 -0.028 0.000 1.335 15 C CA 1.678 60.699 59.018 0.005 0.000 1.734 15 C CB 1.712 29.443 27.740 -0.014 0.000 2.027 15 C HN 0.051 8.338 8.230 0.095 0.000 0.496 16 G N -0.436 108.330 108.800 -0.057 0.000 2.145 16 G HA2 -0.252 3.821 3.960 -0.090 0.000 0.176 16 G HA3 -0.252 3.672 3.960 -0.060 0.000 0.176 16 G C -1.608 173.199 174.900 -0.156 0.000 1.013 16 G CA -0.415 44.631 45.100 -0.090 0.000 0.689 16 G HN -0.222 8.036 8.290 -0.053 0.000 0.506 17 K N -0.555 119.701 120.400 -0.239 0.000 2.295 17 K HA 0.014 4.222 4.320 -0.188 0.000 0.270 17 K C -0.071 176.265 176.600 -0.439 0.000 1.011 17 K CA -0.413 55.696 56.287 -0.297 0.000 0.953 17 K CB 0.759 33.071 32.500 -0.314 0.000 0.956 17 K HN -0.463 7.649 8.250 -0.230 0.000 0.477 18 G N 3.026 111.660 108.800 -0.277 0.000 2.393 18 G HA2 0.119 3.941 3.960 -0.229 0.000 0.311 18 G HA3 0.119 4.015 3.960 -0.106 0.000 0.311 18 G C -0.907 173.899 174.900 -0.157 0.000 1.067 18 G CA -0.651 44.325 45.100 -0.208 0.000 1.000 18 G HN 0.229 8.407 8.290 -0.186 0.000 0.422 19 F N 4.609 124.572 119.950 0.021 0.000 2.532 19 F HA -0.184 4.370 4.527 0.046 0.000 0.323 19 F C 0.457 176.267 175.800 0.016 0.000 1.234 19 F CA 1.607 59.623 58.000 0.028 0.000 1.323 19 F CB 0.799 39.812 39.000 0.022 0.000 1.183 19 F HN 0.024 8.152 8.300 -0.287 0.000 0.589 20 S N -1.732 114.122 115.700 0.256 0.000 2.694 20 S HA 0.111 4.644 4.470 0.106 0.000 0.273 20 S C 0.178 174.829 174.600 0.085 0.000 1.180 20 S CA -0.213 58.062 58.200 0.126 0.000 0.864 20 S CB 1.223 64.478 63.200 0.092 0.000 1.198 20 S HN -0.282 8.216 8.310 0.314 0.000 0.499 21 V N 1.453 121.398 119.914 0.051 0.000 2.809 21 V HA -0.074 4.056 4.120 0.016 0.000 0.256 21 V C 0.751 176.865 176.094 0.033 0.000 1.080 21 V CA 1.742 64.060 62.300 0.029 0.000 1.102 21 V CB 0.303 32.137 31.823 0.019 0.000 0.705 21 V HN 0.216 8.435 8.190 0.047 0.000 0.475 22 T N -2.647 111.936 114.554 0.048 0.000 3.023 22 T HA -0.145 4.227 4.350 0.035 0.000 0.266 22 T C -0.027 174.713 174.700 0.068 0.000 1.093 22 T CA 1.153 63.282 62.100 0.048 0.000 1.129 22 T CB 0.076 68.972 68.868 0.047 0.000 0.899 22 T HN -0.405 7.832 8.240 0.054 0.036 0.491 23 V N 0.864 120.838 119.914 0.100 0.000 2.715 23 V HA 0.064 4.264 4.120 0.134 0.000 0.310 23 V C -1.097 175.055 176.094 0.097 0.000 1.054 23 V CA -1.357 61.033 62.300 0.150 0.000 0.928 23 V CB 2.245 34.219 31.823 0.251 0.000 1.007 23 V HN -0.980 7.141 8.190 0.106 0.133 0.437 24 R N 2.887 123.412 120.500 0.042 0.000 2.573 24 R HA 0.254 4.497 4.340 -0.163 0.000 0.272 24 R C -0.996 175.027 176.300 -0.462 0.000 1.009 24 R CA -1.114 54.869 56.100 -0.195 0.000 1.059 24 R CB 1.551 31.706 30.300 -0.242 0.000 1.112 24 R HN 0.153 8.494 8.270 0.117 0.000 0.517 25 R N 0.843 120.983 120.500 -0.598 0.000 2.404 25 R HA 0.046 3.795 4.340 -0.985 0.000 0.291 25 R C -1.194 174.698 176.300 -0.681 0.000 1.025 25 R CA -0.640 55.005 56.100 -0.760 0.000 0.991 25 R CB 0.839 30.757 30.300 -0.638 0.000 1.053 25 R HN 0.138 8.143 8.270 -0.442 0.000 0.479 26 H N 4.235 123.184 119.070 -0.201 0.000 2.834 26 H HA 0.326 4.888 4.556 0.010 0.000 0.369 26 H C -2.011 173.373 175.328 0.094 0.000 1.174 26 H CA -2.134 53.923 56.048 0.014 0.000 1.165 26 H CB 3.642 33.477 29.762 0.123 0.000 1.820 26 H HN -0.120 8.197 8.280 0.061 0.000 0.558 27 H N 1.488 120.636 119.070 0.130 0.000 3.083 27 H HA 0.116 4.802 4.556 0.013 -0.122 0.339 27 H C -1.060 174.337 175.328 0.116 0.000 1.020 27 H CA -0.791 55.286 56.048 0.047 0.000 1.360 27 H CB 2.081 31.795 29.762 -0.080 0.000 1.811 27 H HN 0.185 8.639 8.280 0.291 0.000 0.493 28 C N 8.313 127.840 119.300 0.379 0.000 2.632 28 C HA -0.101 4.469 4.460 0.184 0.000 0.415 28 C C -0.082 174.860 174.990 -0.080 0.000 1.332 28 C CA 0.960 60.111 59.018 0.222 0.000 1.874 28 C CB 2.277 30.311 27.740 0.490 0.000 2.596 28 C HN 0.425 9.013 8.230 0.596 0.000 0.590 29 R N 5.787 126.237 120.500 -0.084 0.000 2.223 29 R HA -0.112 4.061 4.340 -0.278 0.000 0.198 29 R C 1.096 177.366 176.300 -0.050 0.000 0.984 29 R CA 2.263 58.276 56.100 -0.144 0.000 1.018 29 R CB 0.226 30.464 30.300 -0.103 0.000 0.945 29 R HN 0.804 9.063 8.270 -0.019 0.000 0.479 30 Q N -1.375 118.428 119.800 0.006 0.000 1.990 30 Q HA -0.210 4.142 4.340 0.019 0.000 0.200 30 Q C 1.223 177.271 176.000 0.080 0.000 0.980 30 Q CA 2.698 58.521 55.803 0.034 0.000 0.832 30 Q CB 0.259 29.017 28.738 0.034 0.000 0.897 30 Q HN 0.082 8.364 8.270 0.019 0.000 0.427 31 C N -2.758 116.619 119.300 0.128 0.000 2.527 31 C HA 0.090 4.656 4.460 0.177 0.000 0.280 31 C C 0.284 175.406 174.990 0.220 0.000 1.353 31 C CA 0.595 59.727 59.018 0.191 0.000 1.749 31 C CB 1.301 29.188 27.740 0.244 0.000 2.088 31 C HN -0.201 8.114 8.230 0.141 0.000 0.508 32 G N 0.881 109.746 108.800 0.109 0.000 2.270 32 G HA2 -0.337 3.552 3.960 -0.328 0.000 0.224 32 G HA3 -0.337 3.574 3.960 -0.082 0.000 0.224 32 G C -1.965 172.988 174.900 0.089 0.000 1.079 32 G CA -0.030 45.031 45.100 -0.066 0.000 0.807 32 G HN -0.415 7.932 8.290 0.096 0.000 0.492 33 N N -0.819 117.970 118.700 0.148 0.000 2.354 33 N HA 0.311 4.955 4.740 -0.160 0.000 0.287 33 N C -1.120 174.072 175.510 -0.530 0.000 1.016 33 N CA -1.420 51.518 53.050 -0.186 0.000 0.871 33 N CB 2.545 40.916 38.487 -0.194 0.000 1.299 33 N HN -0.825 7.686 8.380 0.218 0.000 0.482 34 I N 3.232 123.402 120.570 -0.666 0.000 2.618 34 I HA -0.193 3.867 4.170 -0.359 -0.106 0.284 34 I C -1.052 174.693 176.117 -0.619 0.000 1.146 34 I CA 0.316 61.267 61.300 -0.583 0.000 1.425 34 I CB -0.998 36.662 38.000 -0.567 0.000 1.383 34 I HN 0.567 8.407 8.210 -0.617 0.000 0.562 35 F N 5.363 125.426 119.950 0.189 0.000 2.611 35 F HA 0.408 5.058 4.527 0.205 0.000 0.324 35 F C -0.784 175.209 175.800 0.323 0.000 1.061 35 F CA -1.433 56.696 58.000 0.213 0.000 0.954 35 F CB 4.703 43.778 39.000 0.126 0.000 1.301 35 F HN 0.163 8.461 8.300 0.209 0.128 0.482 36 C N -1.726 117.866 119.300 0.487 0.000 2.352 36 C HA 0.561 5.584 4.460 0.939 0.000 0.387 36 C C 1.020 175.676 174.990 -0.556 0.000 1.294 36 C CA -2.599 56.643 59.018 0.374 0.000 2.137 36 C CB 3.561 31.476 27.740 0.292 0.000 2.146 36 C HN 0.108 8.598 8.230 0.433 0.000 0.559 37 A N 0.014 122.401 122.820 -0.722 0.000 2.131 37 A HA -0.245 3.534 4.320 -0.901 0.000 0.220 37 A C 0.907 178.368 177.584 -0.205 0.000 1.158 37 A CA 2.365 54.077 52.037 -0.543 0.000 0.665 37 A CB -0.680 18.347 19.000 0.045 0.000 0.795 37 A HN 0.443 8.583 8.150 -0.017 0.000 0.460 38 E N -2.214 117.912 120.200 -0.124 0.000 2.086 38 E HA -0.160 4.153 4.350 -0.061 0.000 0.190 38 E C 1.492 178.040 176.600 -0.086 0.000 0.975 38 E CA 2.129 58.486 56.400 -0.072 0.000 0.813 38 E CB 0.732 30.407 29.700 -0.042 0.000 0.768 38 E HN -0.328 7.910 8.360 -0.098 0.064 0.457 39 C N -2.917 116.337 119.300 -0.076 0.000 2.512 39 C HA 0.036 4.407 4.460 -0.148 0.000 0.276 39 C C 0.763 175.649 174.990 -0.173 0.000 1.368 39 C CA 2.410 61.349 59.018 -0.132 0.000 1.755 39 C CB 1.616 29.312 27.740 -0.074 0.000 2.008 39 C HN -0.498 7.709 8.230 -0.039 0.000 0.511 40 S N 0.308 115.943 115.700 -0.108 0.000 2.631 40 S HA -0.056 4.403 4.470 -0.019 0.000 0.217 40 S C -0.457 174.132 174.600 -0.018 0.000 0.958 40 S CA 0.414 58.595 58.200 -0.032 0.000 0.920 40 S CB -0.657 62.568 63.200 0.042 0.000 0.776 40 S HN 0.389 8.615 8.310 -0.141 0.000 0.517 41 A N 1.978 124.761 122.820 -0.062 0.000 3.004 41 A HA -0.001 4.323 4.320 0.007 0.000 0.252 41 A C -1.148 176.424 177.584 -0.020 0.000 1.802 41 A CA 0.158 52.178 52.037 -0.029 0.000 1.424 41 A CB -1.803 17.164 19.000 -0.054 0.000 1.005 41 A HN -0.281 7.724 8.150 -0.098 0.086 0.631 42 K N -1.854 118.575 120.400 0.048 0.000 2.562 42 K HA 0.130 4.491 4.320 0.068 0.000 0.267 42 K C -2.754 174.024 176.600 0.297 0.000 0.938 42 K CA -0.622 55.748 56.287 0.139 0.000 0.840 42 K CB 4.550 37.096 32.500 0.077 0.000 1.390 42 K HN 0.090 8.291 8.250 0.070 0.091 0.428 43 N N 0.368 119.328 118.700 0.433 0.000 2.480 43 N HA 0.574 5.567 4.740 0.137 -0.171 0.289 43 N C -1.512 174.053 175.510 0.091 0.000 1.073 43 N CA -0.251 52.928 53.050 0.215 0.000 0.885 43 N CB 2.319 40.885 38.487 0.132 0.000 1.421 43 N HN 0.178 8.887 8.380 0.548 0.000 0.503 44 A N 4.293 126.974 122.820 -0.231 0.000 2.356 44 A HA 0.452 4.495 4.320 -0.462 0.000 0.323 44 A C -2.187 175.252 177.584 -0.242 0.000 1.119 44 A CA -1.979 49.754 52.037 -0.507 0.000 0.790 44 A CB 3.219 21.595 19.000 -1.040 0.000 1.273 44 A HN 1.026 8.995 8.150 -0.168 0.080 0.452 45 L N 1.530 122.640 121.223 -0.188 0.000 2.399 45 L HA 0.653 5.170 4.340 -0.082 -0.227 0.266 45 L C 0.045 176.849 176.870 -0.109 0.000 1.114 45 L CA -0.742 54.034 54.840 -0.107 0.000 0.804 45 L CB 2.429 44.445 42.059 -0.071 0.000 1.146 45 L HN 0.256 8.362 8.230 -0.205 0.000 0.451 46 T N 0.178 114.687 114.554 -0.075 0.000 2.888 46 T HA 0.530 4.834 4.350 -0.076 0.000 0.284 46 T C -0.653 174.020 174.700 -0.045 0.000 1.017 46 T CA -3.133 58.929 62.100 -0.063 0.000 1.022 46 T CB 0.821 69.658 68.868 -0.052 0.000 1.013 46 T HN -0.122 8.081 8.240 -0.060 0.000 0.465 47 P HA 0.142 4.546 4.420 -0.027 0.000 0.229 47 P C -0.252 177.036 177.300 -0.021 0.000 1.160 47 P CA 1.301 64.384 63.100 -0.028 0.000 0.777 47 P CB 0.127 31.812 31.700 -0.025 0.000 0.814 48 S N -3.075 112.612 115.700 -0.022 0.000 2.562 48 S HA 0.018 4.480 4.470 -0.014 0.000 0.221 48 S C -0.097 174.493 174.600 -0.016 0.000 0.975 48 S CA 0.382 58.572 58.200 -0.017 0.000 0.918 48 S CB 0.175 63.365 63.200 -0.016 0.000 0.772 48 S HN 0.149 8.398 8.310 -0.026 0.045 0.531 49 S N -0.787 114.901 115.700 -0.020 0.000 2.565 49 S HA 0.078 4.540 4.470 -0.014 0.000 0.274 49 S C -1.966 172.623 174.600 -0.020 0.000 1.144 49 S CA -0.229 57.961 58.200 -0.017 0.000 0.849 49 S CB 1.510 64.700 63.200 -0.018 0.000 1.103 49 S HN -0.836 7.285 8.310 -0.024 0.176 0.455 50 K N 3.091 123.481 120.400 -0.016 0.000 2.187 50 K HA -0.030 4.279 4.320 -0.018 0.000 0.242 50 K C -1.294 175.297 176.600 -0.015 0.000 1.179 50 K CA 0.057 56.334 56.287 -0.015 0.000 1.097 50 K CB -0.350 32.144 32.500 -0.011 0.000 1.634 50 K HN 0.345 8.587 8.250 -0.013 0.000 0.335 51 K N 1.848 122.236 120.400 -0.020 0.000 2.569 51 K HA 0.286 4.599 4.320 -0.012 0.000 0.259 51 K C -2.790 173.795 176.600 -0.025 0.000 0.932 51 K CA -2.470 53.806 56.287 -0.017 0.000 0.833 51 K CB 3.366 35.857 32.500 -0.015 0.000 1.340 51 K HN -0.438 7.766 8.250 -0.026 0.031 0.429 52 P HA 0.063 4.482 4.420 -0.045 -0.027 0.274 52 P C -1.905 175.383 177.300 -0.020 0.000 1.291 52 P CA -0.065 63.022 63.100 -0.022 0.000 0.815 52 P CB -0.281 31.421 31.700 0.004 0.000 0.897 53 V N 4.369 124.257 119.914 -0.043 0.000 2.743 53 V HA -0.025 4.086 4.120 -0.014 0.000 0.301 53 V C -0.753 175.335 176.094 -0.010 0.000 1.057 53 V CA -0.953 61.329 62.300 -0.029 0.000 1.006 53 V CB 2.716 34.511 31.823 -0.047 0.000 1.024 53 V HN 0.991 9.037 8.190 -0.072 0.101 0.473 54 R N 5.587 126.102 120.500 0.024 0.000 2.202 54 R HA 0.319 4.896 4.340 0.088 -0.183 0.334 54 R C -0.921 175.423 176.300 0.073 0.000 1.036 54 R CA -0.721 55.420 56.100 0.069 0.000 0.878 54 R CB -0.089 30.265 30.300 0.090 0.000 1.067 54 R HN 0.358 8.640 8.270 0.020 0.000 0.457 55 V N 0.353 120.319 119.914 0.086 0.000 3.078 55 V HA 0.502 4.681 4.120 0.099 0.000 0.311 55 V C -0.933 175.193 176.094 0.054 0.000 1.138 55 V CA -2.995 59.350 62.300 0.075 0.000 1.007 55 V CB 4.153 35.987 31.823 0.018 0.000 1.045 55 V HN -0.426 7.836 8.190 0.121 0.000 0.432 56 C N -0.695 118.544 119.300 -0.101 0.000 2.703 56 C HA 0.122 4.570 4.460 -0.388 -0.220 0.411 56 C C 1.706 176.624 174.990 -0.121 0.000 1.290 56 C CA -1.141 57.650 59.018 -0.379 0.000 2.054 56 C CB 1.258 28.355 27.740 -1.073 0.000 2.732 56 C HN -0.130 8.073 8.230 -0.045 0.000 0.650 57 D N 4.537 124.853 120.400 -0.139 0.000 2.154 57 D HA -0.484 4.145 4.640 -0.019 0.000 0.190 57 D C 2.028 178.348 176.300 0.033 0.000 1.003 57 D CA 3.920 57.891 54.000 -0.050 0.000 0.849 57 D CB -0.653 40.066 40.800 -0.135 0.000 0.942 57 D HN 0.166 8.397 8.370 -0.232 0.000 0.446 58 A N -0.767 122.030 122.820 -0.038 0.000 1.863 58 A HA -0.252 4.079 4.320 0.018 0.000 0.218 58 A C 2.611 180.229 177.584 0.057 0.000 1.233 58 A CA 2.914 54.957 52.037 0.010 0.000 0.655 58 A CB -0.643 18.354 19.000 -0.005 0.000 0.839 58 A HN 0.256 8.340 8.150 -0.117 -0.005 0.454 59 C N -1.134 118.195 119.300 0.049 0.000 2.403 59 C HA -0.316 4.349 4.460 0.046 -0.177 0.277 59 C C 2.008 177.036 174.990 0.063 0.000 1.248 59 C CA 3.179 62.227 59.018 0.051 0.000 1.762 59 C CB -1.638 26.126 27.740 0.040 0.000 2.014 59 C HN -0.551 7.688 8.230 0.014 0.000 0.486 60 F N -0.579 119.349 119.950 -0.037 0.000 2.147 60 F HA -0.457 4.057 4.527 -0.023 0.000 0.301 60 F C 1.341 177.129 175.800 -0.020 0.000 1.084 60 F CA 4.040 62.022 58.000 -0.030 0.000 1.268 60 F CB 0.154 39.128 39.000 -0.044 0.000 1.009 60 F HN 0.030 8.380 8.300 0.233 0.090 0.486 61 N N -1.749 117.081 118.700 0.217 0.000 2.216 61 N HA -0.265 4.805 4.740 0.160 -0.235 0.183 61 N C 1.389 176.937 175.510 0.065 0.000 1.017 61 N CA 2.165 55.293 53.050 0.130 0.000 0.861 61 N CB -0.396 38.143 38.487 0.087 0.000 0.986 61 N HN -0.140 8.231 8.380 0.196 0.127 0.428 62 D N -1.281 119.145 120.400 0.043 0.000 2.350 62 D HA -0.144 4.509 4.640 0.022 0.000 0.216 62 D C 0.390 176.685 176.300 -0.008 0.000 0.968 62 D CA 2.212 56.223 54.000 0.018 0.000 0.894 62 D CB -0.157 40.655 40.800 0.020 0.000 0.909 62 D HN -0.426 7.876 8.370 0.055 0.102 0.520 63 L N -2.201 119.001 121.223 -0.035 0.000 2.642 63 L HA 0.135 4.441 4.340 -0.056 0.000 0.233 63 L C 1.229 178.064 176.870 -0.059 0.000 1.077 63 L CA 0.716 55.510 54.840 -0.076 0.000 0.879 63 L CB 1.269 43.227 42.059 -0.168 0.000 1.151 63 L HN -0.826 7.207 8.230 -0.025 0.182 0.495 64 Q N -1.382 118.407 119.800 -0.017 0.000 2.280 64 Q HA 0.075 4.416 4.340 0.002 0.000 0.202 64 Q C 0.352 176.370 176.000 0.032 0.000 0.903 64 Q CA -0.027 55.792 55.803 0.026 0.000 0.948 64 Q CB 0.252 29.065 28.738 0.125 0.000 1.058 64 Q HN -0.456 7.724 8.270 0.007 0.094 0.493 65 G N 0.000 108.812 108.800 0.019 0.000 0.000 65 G HA2 0.000 nan 3.960 nan 0.000 0.000 65 G HA3 0.000 3.972 3.960 0.020 0.000 0.000 65 G CA 0.000 45.111 45.100 0.018 0.000 0.000 65 G HN 0.000 8.205 8.290 0.009 0.091 0.000