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 2d8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPW CCICNEDATL RCAGCDGDLY CARCFREGHD NFDLKEHQTS DATA SEQUENCE PYHPRRPCQE HSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N -0.168 115.540 115.700 0.013 0.000 3.429 2 S HA 0.107 4.585 4.470 0.014 0.000 0.237 2 S C 0.361 174.967 174.600 0.010 0.000 1.037 2 S CA -0.037 58.170 58.200 0.012 0.000 0.806 2 S CB 1.248 64.454 63.200 0.010 0.000 0.882 2 S HN 0.041 8.358 8.310 0.012 0.000 0.556 3 S N 4.966 120.671 115.700 0.009 0.000 2.555 3 S HA -0.035 4.440 4.470 0.008 0.000 0.293 3 S C -0.267 174.339 174.600 0.009 0.000 1.248 3 S CA 0.686 58.891 58.200 0.008 0.000 1.096 3 S CB 0.337 63.541 63.200 0.007 0.000 0.881 3 S HN -0.135 8.181 8.310 0.009 0.000 0.498 4 G N 2.692 111.497 108.800 0.009 0.000 2.570 4 G HA2 0.090 4.056 3.960 0.010 0.000 0.072 4 G HA3 0.090 4.056 3.960 0.011 0.000 0.072 4 G C -1.577 173.329 174.900 0.010 0.000 1.030 4 G CA -0.252 44.854 45.100 0.010 0.000 1.277 4 G HN 0.195 8.490 8.290 0.008 0.000 0.559 5 S N 1.167 116.873 115.700 0.010 0.000 2.632 5 S HA 0.302 4.780 4.470 0.014 0.000 0.271 5 S C 0.301 174.903 174.600 0.003 0.000 1.260 5 S CA -0.268 57.937 58.200 0.009 0.000 1.010 5 S CB 0.764 63.968 63.200 0.007 0.000 0.965 5 S HN -0.004 8.312 8.310 0.010 0.000 0.534 6 S N 0.626 116.327 115.700 0.001 0.000 2.527 6 S HA 0.046 4.512 4.470 -0.007 0.000 0.225 6 S C 0.483 175.069 174.600 -0.023 0.000 1.046 6 S CA 0.606 58.801 58.200 -0.008 0.000 0.929 6 S CB 0.637 63.833 63.200 -0.006 0.000 0.851 6 S HN 0.116 8.431 8.310 0.007 0.000 0.565 7 G N 0.846 109.628 108.800 -0.029 0.000 2.681 7 G HA2 -0.083 3.834 3.960 -0.072 0.000 0.210 7 G HA3 -0.083 3.835 3.960 -0.070 0.000 0.210 7 G C -1.859 172.997 174.900 -0.074 0.000 3.399 7 G CA -0.104 44.960 45.100 -0.061 0.000 0.649 7 G HN -0.434 7.848 8.290 -0.014 0.000 0.428 8 L N 2.838 124.036 121.223 -0.042 0.000 2.452 8 L HA 0.175 4.442 4.340 -0.122 0.000 0.267 8 L C -0.568 176.182 176.870 -0.201 0.000 1.188 8 L CA -1.917 52.883 54.840 -0.067 0.000 0.821 8 L CB 0.212 42.418 42.059 0.245 0.000 1.102 8 L HN -0.163 8.060 8.230 -0.012 0.000 0.470 9 P HA 0.008 4.338 4.420 -0.151 0.000 0.226 9 P C -1.689 175.506 177.300 -0.174 0.000 1.153 9 P CA 0.977 63.879 63.100 -0.329 0.000 0.777 9 P CB 0.364 31.782 31.700 -0.470 0.000 0.794 10 W N -3.919 117.366 121.300 -0.024 0.000 2.630 10 W HA 0.258 4.990 4.660 0.007 -0.067 0.365 10 W C -0.975 175.491 176.519 -0.090 0.000 1.270 10 W CA -3.699 53.630 57.345 -0.027 0.000 1.291 10 W CB -0.460 28.993 29.460 -0.012 0.000 1.440 10 W HN -0.733 7.046 8.180 -0.582 0.052 0.652 11 C N 1.021 120.449 119.300 0.214 0.000 2.437 11 C HA -0.310 4.303 4.460 -0.061 -0.190 0.399 11 C C 2.040 177.004 174.990 -0.042 0.000 1.478 11 C CA 0.798 59.831 59.018 0.026 0.000 1.538 11 C CB -0.632 27.142 27.740 0.056 0.000 2.506 11 C HN 0.305 8.736 8.230 0.250 -0.051 0.603 12 C N 8.913 128.054 119.300 -0.264 0.000 2.485 12 C HA -0.220 4.188 4.460 -0.087 0.000 0.283 12 C C -0.321 174.589 174.990 -0.133 0.000 1.478 12 C CA 1.622 60.498 59.018 -0.237 0.000 1.741 12 C CB -1.018 26.456 27.740 -0.443 0.000 1.675 12 C HN 0.646 8.582 8.230 -0.490 0.000 0.573 13 I N -1.636 118.891 120.570 -0.072 0.000 3.098 13 I HA -0.005 4.186 4.170 0.035 0.000 0.241 13 I C 0.997 177.102 176.117 -0.019 0.000 1.081 13 I CA 1.847 63.163 61.300 0.028 0.000 1.487 13 I CB 0.633 38.725 38.000 0.153 0.000 1.366 13 I HN -0.567 7.486 8.210 -0.088 0.104 0.463 14 C N -4.371 114.911 119.300 -0.030 0.000 2.527 14 C HA 0.220 4.628 4.460 -0.087 0.000 0.280 14 C C 0.274 175.132 174.990 -0.221 0.000 1.353 14 C CA -0.182 58.782 59.018 -0.090 0.000 1.749 14 C CB 1.688 29.398 27.740 -0.051 0.000 2.088 14 C HN -0.025 8.209 8.230 0.006 0.000 0.508 15 N N 0.296 118.863 118.700 -0.221 0.000 2.780 15 N HA -0.350 4.362 4.740 -0.183 -0.082 0.248 15 N C -0.952 174.139 175.510 -0.698 0.000 1.102 15 N CA 0.859 53.570 53.050 -0.565 0.000 0.697 15 N CB -2.622 35.308 38.487 -0.930 0.000 1.028 15 N HN 0.347 8.590 8.380 -0.093 0.081 0.554 16 E N -2.190 117.899 120.200 -0.185 0.000 2.152 16 E HA 0.029 4.258 4.350 -0.202 0.000 0.195 16 E C -0.654 176.046 176.600 0.166 0.000 0.934 16 E CA 0.813 57.170 56.400 -0.072 0.000 0.869 16 E CB 1.301 30.970 29.700 -0.051 0.000 0.842 16 E HN -0.416 7.896 8.360 -0.080 0.000 0.472 17 D N -0.672 119.831 120.400 0.173 0.000 2.369 17 D HA 0.119 4.917 4.640 0.263 0.000 0.212 17 D C -2.328 174.067 176.300 0.158 0.000 1.326 17 D CA 0.462 54.577 54.000 0.191 0.000 0.933 17 D CB 2.637 43.511 40.800 0.124 0.000 1.516 17 D HN -0.382 8.060 8.370 0.120 0.000 0.557 18 A N 3.868 126.798 122.820 0.183 0.000 2.362 18 A HA 0.045 4.532 4.320 0.103 -0.105 0.276 18 A C -1.061 176.612 177.584 0.149 0.000 1.153 18 A CA -0.364 51.753 52.037 0.132 0.000 0.813 18 A CB 0.842 19.887 19.000 0.076 0.000 1.081 18 A HN 0.415 8.704 8.150 0.232 0.000 0.507 19 T N 3.259 117.867 114.554 0.089 0.000 3.091 19 T HA 0.342 4.873 4.350 0.095 -0.123 0.277 19 T C -1.131 173.573 174.700 0.006 0.000 0.996 19 T CA -1.207 60.931 62.100 0.063 0.000 0.897 19 T CB 0.712 69.603 68.868 0.037 0.000 1.109 19 T HN 0.063 8.343 8.240 0.066 0.000 0.534 20 L N -0.743 120.462 121.223 -0.030 0.000 2.465 20 L HA 0.754 5.237 4.340 -0.110 -0.209 0.257 20 L C -2.425 174.363 176.870 -0.137 0.000 0.988 20 L CA -1.155 53.596 54.840 -0.150 0.000 0.827 20 L CB 4.488 46.296 42.059 -0.419 0.000 1.397 20 L HN -0.242 7.930 8.230 -0.000 0.058 0.410 21 R N 0.700 121.115 120.500 -0.142 0.000 2.468 21 R HA 0.428 4.823 4.340 -0.150 -0.145 0.302 21 R C -1.633 174.615 176.300 -0.087 0.000 1.041 21 R CA -1.125 54.900 56.100 -0.125 0.000 0.899 21 R CB 2.224 32.464 30.300 -0.100 0.000 1.167 21 R HN 0.165 8.420 8.270 -0.149 -0.074 0.483 22 C N 6.089 125.375 119.300 -0.023 0.000 2.566 22 C HA 0.068 4.535 4.460 0.012 0.000 0.393 22 C C -0.508 174.511 174.990 0.048 0.000 1.309 22 C CA -0.034 59.010 59.018 0.043 0.000 1.801 22 C CB 1.043 28.870 27.740 0.145 0.000 2.493 22 C HN 0.645 8.806 8.230 0.039 0.092 0.575 23 A N 6.509 129.344 122.820 0.027 0.000 1.970 23 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 23 A C 2.002 179.567 177.584 -0.032 0.000 1.170 23 A CA 2.466 54.503 52.037 -0.001 0.000 0.645 23 A CB -0.092 18.906 19.000 -0.004 0.000 0.816 23 A HN 0.104 8.276 8.150 0.037 0.000 0.447 24 G N -2.659 106.080 108.800 -0.101 0.000 2.484 24 G HA2 -0.247 3.586 3.960 -0.212 0.000 0.218 24 G HA3 -0.247 3.263 3.960 -0.750 0.000 0.218 24 G C -0.092 174.734 174.900 -0.124 0.000 1.130 24 G CA 1.882 46.805 45.100 -0.296 0.000 0.784 24 G HN 0.212 8.470 8.290 -0.055 0.000 0.543 25 C N 0.271 119.612 119.300 0.068 0.000 2.492 25 C HA 0.237 4.796 4.460 0.165 0.000 0.317 25 C C -0.819 174.234 174.990 0.104 0.000 1.347 25 C CA -1.361 57.764 59.018 0.177 0.000 1.759 25 C CB -1.425 26.540 27.740 0.375 0.000 2.127 25 C HN -0.246 8.001 8.230 0.094 0.040 0.579 26 D N -0.003 120.423 120.400 0.044 0.000 2.775 26 D HA -0.300 4.344 4.640 0.008 0.000 0.235 26 D C 0.430 176.732 176.300 0.003 0.000 1.120 26 D CA 0.891 54.903 54.000 0.020 0.000 0.708 26 D CB -0.622 40.192 40.800 0.023 0.000 1.084 26 D HN -0.394 7.893 8.370 0.021 0.096 0.434 27 G N -4.589 104.212 108.800 0.002 0.000 2.249 27 G HA2 -0.566 3.456 3.960 -0.030 0.000 0.273 27 G HA3 -0.566 3.365 3.960 -0.047 0.000 0.273 27 G C -0.581 174.274 174.900 -0.075 0.000 1.036 27 G CA 0.564 45.643 45.100 -0.035 0.000 0.824 27 G HN -0.240 8.058 8.290 0.013 0.000 0.504 28 D N -0.049 120.346 120.400 -0.008 0.000 2.358 28 D HA -0.094 4.462 4.640 -0.141 0.000 0.258 28 D C -0.206 176.001 176.300 -0.155 0.000 1.223 28 D CA 0.969 54.926 54.000 -0.070 0.000 0.886 28 D CB 0.274 41.121 40.800 0.078 0.000 1.120 28 D HN -0.535 7.854 8.370 0.063 0.019 0.482 29 L N 4.101 125.133 121.223 -0.317 0.000 2.418 29 L HA 0.217 4.607 4.340 -0.269 -0.212 0.274 29 L C -0.585 176.079 176.870 -0.344 0.000 1.135 29 L CA 0.339 54.982 54.840 -0.329 0.000 0.870 29 L CB -0.440 41.359 42.059 -0.434 0.000 1.154 29 L HN 0.361 8.399 8.230 -0.320 0.000 0.462 30 Y N 1.923 122.149 120.300 -0.123 0.000 2.659 30 Y HA 0.343 4.907 4.550 0.023 0.000 0.333 30 Y C -0.613 175.264 175.900 -0.039 0.000 1.064 30 Y CA -0.896 57.177 58.100 -0.045 0.000 1.141 30 Y CB 4.627 43.072 38.460 -0.025 0.000 1.316 30 Y HN 0.689 8.833 8.280 -0.021 0.123 0.509 31 C N -3.942 115.504 119.300 0.243 0.000 2.548 31 C HA 0.486 5.008 4.460 0.103 0.000 0.412 31 C C 0.563 175.653 174.990 0.166 0.000 1.588 31 C CA -3.200 55.910 59.018 0.154 0.000 1.861 31 C CB 2.482 30.307 27.740 0.142 0.000 1.983 31 C HN 0.081 8.537 8.230 0.376 0.000 0.497 32 A N -1.533 121.365 122.820 0.131 0.000 2.218 32 A HA 0.022 4.443 4.320 0.169 0.000 0.209 32 A C -0.109 177.573 177.584 0.163 0.000 1.168 32 A CA 2.184 54.307 52.037 0.143 0.000 0.804 32 A CB -0.501 18.555 19.000 0.092 0.000 0.834 32 A HN 0.390 8.604 8.150 0.106 0.000 0.482 33 R N -2.731 117.861 120.500 0.154 0.000 1.970 33 R HA 0.084 4.485 4.340 0.101 0.000 0.200 33 R C 1.198 177.584 176.300 0.144 0.000 1.457 33 R CA 1.533 57.706 56.100 0.122 0.000 1.139 33 R CB 0.697 31.049 30.300 0.087 0.000 0.977 33 R HN -0.738 7.565 8.270 0.155 0.060 0.477 34 C N -0.938 118.462 119.300 0.166 0.000 2.392 34 C HA -0.243 4.483 4.460 0.115 -0.197 0.276 34 C C 2.432 177.541 174.990 0.198 0.000 1.212 34 C CA 3.438 62.566 59.018 0.184 0.000 1.791 34 C CB -2.217 25.682 27.740 0.265 0.000 2.063 34 C HN -0.245 8.079 8.230 0.156 0.000 0.481 35 F N 0.087 120.091 119.950 0.091 0.000 2.039 35 F HA -0.309 4.218 4.527 -0.000 0.000 0.294 35 F C 1.178 177.001 175.800 0.040 0.000 1.130 35 F CA 3.258 61.270 58.000 0.019 0.000 1.189 35 F CB -0.034 38.951 39.000 -0.025 0.000 0.983 35 F HN -0.204 8.311 8.300 0.391 0.020 0.471 36 R N -2.127 118.407 120.500 0.056 0.000 2.303 36 R HA -0.357 3.861 4.340 -0.203 0.000 0.225 36 R C 1.341 177.586 176.300 -0.092 0.000 1.114 36 R CA 2.362 58.425 56.100 -0.062 0.000 1.007 36 R CB -0.653 29.686 30.300 0.065 0.000 0.861 36 R HN 0.005 8.448 8.270 0.289 0.000 0.471 37 E N -1.367 118.796 120.200 -0.062 0.000 2.033 37 E HA -0.133 4.188 4.350 -0.049 0.000 0.189 37 E C 1.509 178.033 176.600 -0.128 0.000 0.979 37 E CA 1.841 58.203 56.400 -0.063 0.000 0.802 37 E CB 0.300 29.989 29.700 -0.018 0.000 0.763 37 E HN -0.006 8.147 8.360 -0.012 0.200 0.449 38 G N -3.118 105.564 108.800 -0.197 0.000 2.720 38 G HA2 0.228 4.054 3.960 -0.224 0.000 0.204 38 G HA3 0.228 3.987 3.960 -0.336 0.000 0.204 38 G C 0.306 174.940 174.900 -0.443 0.000 1.113 38 G CA 0.295 45.217 45.100 -0.297 0.000 0.805 38 G HN -0.585 7.602 8.290 -0.173 0.000 0.536 39 H N -0.283 118.447 119.070 -0.566 0.000 3.109 39 H HA -0.041 4.185 4.556 -0.550 0.000 0.298 39 H C -1.180 173.729 175.328 -0.697 0.000 1.248 39 H CA 1.327 56.891 56.048 -0.807 0.000 1.204 39 H CB -1.382 27.390 29.762 -1.649 0.000 1.367 39 H HN 0.262 8.186 8.280 -0.445 0.089 0.592 40 D N -1.760 118.447 120.400 -0.321 0.000 2.539 40 D HA 0.107 4.630 4.640 -0.195 0.000 0.232 40 D C -0.805 175.423 176.300 -0.121 0.000 1.256 40 D CA 0.660 54.539 54.000 -0.201 0.000 0.810 40 D CB 1.168 41.871 40.800 -0.161 0.000 1.090 40 D HN -0.178 7.884 8.370 -0.292 0.133 0.519 41 N N -1.876 116.757 118.700 -0.111 0.000 2.428 41 N HA -0.031 4.673 4.740 -0.060 0.000 0.249 41 N C 0.370 175.864 175.510 -0.026 0.000 1.092 41 N CA 0.130 53.144 53.050 -0.060 0.000 0.833 41 N CB 1.258 39.716 38.487 -0.048 0.000 1.575 41 N HN -0.749 7.542 8.380 -0.148 0.000 0.476 42 F N 2.106 121.927 119.950 -0.215 0.000 2.553 42 F HA -0.184 4.248 4.527 -0.159 0.000 0.292 42 F C 1.181 176.885 175.800 -0.160 0.000 1.267 42 F CA 0.610 58.483 58.000 -0.211 0.000 1.323 42 F CB 0.650 39.452 39.000 -0.330 0.000 1.266 42 F HN -0.668 7.647 8.300 0.025 0.000 0.537 43 D N 1.750 121.767 120.400 -0.639 0.000 2.652 43 D HA 0.019 4.508 4.640 -0.251 0.000 0.247 43 D C 0.083 176.361 176.300 -0.036 0.000 1.232 43 D CA 0.701 54.497 54.000 -0.340 0.000 0.863 43 D CB -2.030 38.511 40.800 -0.432 0.000 1.023 43 D HN 0.305 7.619 8.370 -1.760 0.000 0.474 44 L N -1.375 119.832 121.223 -0.027 0.000 2.357 44 L HA -0.299 4.094 4.340 0.088 0.000 0.220 44 L C 0.548 177.512 176.870 0.157 0.000 1.123 44 L CA 0.959 55.846 54.840 0.077 0.000 0.782 44 L CB -1.650 40.423 42.059 0.022 0.000 0.910 44 L HN -0.225 7.831 8.230 -0.065 0.135 0.442 45 K N -4.743 115.702 120.400 0.076 0.000 2.304 45 K HA -0.321 4.035 4.320 0.059 0.000 0.204 45 K C 1.302 177.961 176.600 0.099 0.000 1.044 45 K CA 2.167 58.493 56.287 0.065 0.000 0.932 45 K CB -0.612 31.899 32.500 0.019 0.000 0.735 45 K HN -0.169 8.028 8.250 0.020 0.065 0.468 46 E N -4.121 116.176 120.200 0.162 0.000 2.290 46 E HA 0.068 4.470 4.350 0.087 0.000 0.199 46 E C -0.007 176.692 176.600 0.166 0.000 0.912 46 E CA 0.372 56.854 56.400 0.137 0.000 0.924 46 E CB 1.349 31.113 29.700 0.106 0.000 0.901 46 E HN -0.454 7.976 8.360 0.219 0.061 0.487 47 H N 1.815 120.959 119.070 0.124 0.000 4.181 47 H HA -0.216 4.423 4.556 0.138 0.000 0.216 47 H C -0.800 174.609 175.328 0.135 0.000 1.325 47 H CA 0.142 56.285 56.048 0.158 0.000 1.529 47 H CB -1.729 28.187 29.762 0.257 0.000 1.761 47 H HN -0.591 7.962 8.280 0.588 0.080 0.727 48 Q N 2.883 122.769 119.800 0.143 0.000 2.286 48 Q HA 0.072 4.483 4.340 0.118 0.000 0.265 48 Q C 0.288 176.327 176.000 0.065 0.000 1.080 48 Q CA -1.151 54.710 55.803 0.098 0.000 0.906 48 Q CB -0.198 28.572 28.738 0.054 0.000 1.227 48 Q HN 0.109 8.407 8.270 0.087 0.024 0.409 49 T N 1.732 116.316 114.554 0.050 0.000 2.881 49 T HA 0.591 5.146 4.350 -0.052 -0.236 0.278 49 T C 0.053 174.719 174.700 -0.055 0.000 0.982 49 T CA -1.867 60.201 62.100 -0.054 0.000 0.989 49 T CB 1.562 70.292 68.868 -0.231 0.000 1.058 49 T HN -0.010 8.284 8.240 0.090 0.000 0.529 50 S N -0.459 115.194 115.700 -0.080 0.000 2.564 50 S HA 0.373 4.811 4.470 -0.054 0.000 0.274 50 S C -2.394 172.161 174.600 -0.075 0.000 1.124 50 S CA -2.802 55.362 58.200 -0.060 0.000 0.869 50 S CB 1.764 64.945 63.200 -0.032 0.000 1.105 50 S HN -0.321 8.005 8.310 -0.106 -0.080 0.472 51 P HA 0.045 4.409 4.420 -0.093 0.000 0.259 51 P C -1.801 175.367 177.300 -0.221 0.000 1.635 51 P CA -0.231 62.792 63.100 -0.128 0.000 1.199 51 P CB -1.090 30.530 31.700 -0.132 0.000 1.850 52 Y N 4.259 124.418 120.300 -0.235 0.000 2.411 52 Y HA -0.121 4.226 4.550 -0.338 0.000 0.333 52 Y C -1.187 174.622 175.900 -0.152 0.000 1.186 52 Y CA 0.266 58.228 58.100 -0.230 0.000 1.381 52 Y CB 1.823 40.217 38.460 -0.110 0.000 1.273 52 Y HN -0.274 8.008 8.280 0.045 0.025 0.546 53 H N 4.091 122.748 119.070 -0.689 0.000 2.991 53 H HA 0.438 4.860 4.556 -0.223 0.000 0.304 53 H C -1.985 172.980 175.328 -0.604 0.000 1.040 53 H CA -4.754 51.027 56.048 -0.445 0.000 1.410 53 H CB 0.359 29.962 29.762 -0.265 0.000 1.529 53 H HN -0.120 7.562 8.280 -0.996 0.000 0.509 54 P HA 0.064 4.414 4.420 -0.117 0.000 0.288 54 P C 0.600 177.841 177.300 -0.099 0.000 1.291 54 P CA -0.755 62.299 63.100 -0.076 0.000 0.766 54 P CB 0.942 32.718 31.700 0.126 0.000 1.242 55 R N -0.236 120.217 120.500 -0.077 0.000 4.902 55 R HA -0.100 4.178 4.340 -0.103 0.000 0.201 55 R C -0.732 175.534 176.300 -0.057 0.000 2.020 55 R CA -0.765 55.285 56.100 -0.083 0.000 1.674 55 R CB -2.164 28.087 30.300 -0.082 0.000 1.349 55 R HN 0.346 8.579 8.270 -0.062 0.000 0.813 56 R N -3.403 117.070 120.500 -0.047 0.000 3.184 56 R HA -0.328 3.999 4.340 -0.021 0.000 0.242 56 R C -0.874 175.423 176.300 -0.005 0.000 0.907 56 R CA 0.742 56.825 56.100 -0.028 0.000 0.618 56 R CB -2.453 27.825 30.300 -0.037 0.000 1.016 56 R HN -0.061 8.066 8.270 -0.057 0.108 0.469 57 P HA -0.078 4.354 4.420 0.020 0.000 0.214 57 P C -0.173 177.190 177.300 0.104 0.000 1.162 57 P CA 1.612 64.738 63.100 0.042 0.000 0.874 57 P CB 0.577 32.284 31.700 0.011 0.000 0.784 58 C N -0.306 119.067 119.300 0.122 0.000 2.751 58 C HA 0.280 4.798 4.460 0.096 0.000 0.248 58 C C -1.094 173.926 174.990 0.051 0.000 1.710 58 C CA -1.560 57.524 59.018 0.110 0.000 1.676 58 C CB 0.287 28.125 27.740 0.164 0.000 3.106 58 C HN 0.077 8.378 8.230 0.119 0.000 0.502 59 Q N 1.731 121.533 119.800 0.004 0.000 2.526 59 Q HA -0.052 4.270 4.340 -0.030 0.000 0.207 59 Q C -0.591 175.350 176.000 -0.099 0.000 1.078 59 Q CA -0.173 55.595 55.803 -0.059 0.000 1.041 59 Q CB 0.520 29.188 28.738 -0.118 0.000 1.228 59 Q HN -0.519 7.755 8.270 0.006 0.000 0.603 60 E N -0.038 120.067 120.200 -0.160 0.000 2.392 60 E HA 0.100 4.395 4.350 -0.092 0.000 0.269 60 E C -1.764 174.681 176.600 -0.257 0.000 0.924 60 E CA -0.997 55.322 56.400 -0.136 0.000 0.784 60 E CB 1.114 30.791 29.700 -0.038 0.000 1.292 60 E HN 0.023 8.285 8.360 -0.163 0.000 0.447 61 H N 0.397 119.478 119.070 0.019 0.000 2.336 61 H HA 0.369 4.933 4.556 0.014 0.000 0.230 61 H C -1.173 174.164 175.328 0.014 0.000 1.426 61 H CA 0.238 56.294 56.048 0.015 0.000 1.359 61 H CB 0.012 29.781 29.762 0.012 0.000 1.555 61 H HN 0.504 8.826 8.280 0.069 0.000 0.512 62 S N -0.304 115.454 115.700 0.096 0.000 2.588 62 S HA 0.124 4.637 4.470 0.072 0.000 0.269 62 S C 0.117 174.744 174.600 0.045 0.000 1.157 62 S CA -0.480 57.760 58.200 0.066 0.000 0.824 62 S CB 2.067 65.298 63.200 0.052 0.000 1.126 62 S HN -0.285 8.060 8.310 0.057 0.000 0.464 63 G N 0.649 109.471 108.800 0.037 0.000 2.504 63 G HA2 0.255 4.232 3.960 0.029 0.000 0.257 63 G HA3 0.255 4.231 3.960 0.027 0.000 0.257 63 G C -1.937 172.977 174.900 0.024 0.000 1.451 63 G CA -0.826 44.291 45.100 0.029 0.000 1.059 63 G HN -0.025 8.287 8.290 0.037 0.000 0.550 64 P HA 0.098 4.530 4.420 0.020 0.000 0.271 64 P C -1.405 175.906 177.300 0.019 0.000 1.216 64 P CA -0.153 62.959 63.100 0.020 0.000 0.776 64 P CB 0.634 32.345 31.700 0.018 0.000 0.881 65 S N 0.841 116.553 115.700 0.019 0.000 2.570 65 S HA 0.216 4.696 4.470 0.017 0.000 0.286 65 S C -0.769 173.841 174.600 0.017 0.000 1.099 65 S CA -0.602 57.608 58.200 0.018 0.000 0.913 65 S CB 1.742 64.953 63.200 0.019 0.000 1.085 65 S HN 0.051 8.373 8.310 0.020 0.000 0.480 66 S N 2.815 118.524 115.700 0.015 0.000 2.571 66 S HA 0.249 4.728 4.470 0.015 0.000 0.284 66 S C -0.455 174.153 174.600 0.013 0.000 1.128 66 S CA 0.301 58.509 58.200 0.014 0.000 0.970 66 S CB 0.332 63.540 63.200 0.013 0.000 1.039 66 S HN 0.259 8.578 8.310 0.015 0.000 0.485 67 G N 0.000 108.808 108.800 0.013 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 67 G CA 0.000 45.106 45.100 0.011 0.000 0.502 67 G HN 0.000 8.298 8.290 0.013 0.000 0.925