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 2yur_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEDD PIPDELLCLI CKDIMTDAVV IPCCGNSYCD ECIRTALLES DATA SEQUENCE DEHTCPTCHQ NDVSPDALSG PSSG 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 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 0.264 115.964 115.700 -0.000 0.000 3.549 2 S HA -0.221 4.249 4.470 -0.000 0.000 0.366 2 S C 0.540 175.140 174.600 -0.000 0.000 1.012 2 S CA 0.580 58.780 58.200 -0.000 0.000 1.141 2 S CB -0.264 62.936 63.200 -0.000 0.000 0.910 2 S HN 0.223 8.533 8.310 -0.000 0.000 0.471 3 S N 0.498 116.198 115.700 -0.000 0.000 2.641 3 S HA 0.099 4.569 4.470 -0.000 0.000 0.239 3 S C 0.499 175.099 174.600 -0.000 0.000 1.081 3 S CA 0.426 58.626 58.200 -0.000 0.000 0.904 3 S CB 0.994 64.194 63.200 -0.000 0.000 0.803 3 S HN 0.131 8.433 8.310 -0.000 0.008 0.510 4 G N 2.028 110.827 108.800 -0.000 0.000 2.353 4 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.615 4 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.615 4 G C -1.329 173.571 174.900 -0.000 0.000 1.280 4 G CA -0.786 44.314 45.100 -0.000 0.000 1.000 4 G HN -0.584 7.706 8.290 -0.000 0.000 0.516 5 S N -1.667 114.033 115.700 -0.000 0.000 3.682 5 S HA -0.202 4.267 4.470 -0.000 0.000 0.354 5 S C -0.825 173.775 174.600 -0.000 0.000 1.034 5 S CA 0.032 58.231 58.200 -0.000 0.000 1.084 5 S CB -0.259 62.941 63.200 -0.000 0.000 0.903 5 S HN 0.006 8.315 8.310 -0.000 0.000 0.470 6 S N 1.037 116.737 115.700 -0.000 0.000 2.681 6 S HA -0.009 4.461 4.470 -0.000 0.000 0.313 6 S C -0.204 174.395 174.600 -0.000 0.000 1.137 6 S CA 0.532 58.732 58.200 -0.000 0.000 1.045 6 S CB -0.516 62.684 63.200 -0.000 0.000 1.208 6 S HN -0.007 8.303 8.310 -0.000 0.000 0.523 7 G N 4.162 112.962 108.800 -0.000 0.000 2.270 7 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.295 7 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.295 7 G C -2.204 172.695 174.900 -0.001 0.000 1.732 7 G CA -0.245 44.855 45.100 -0.001 0.000 0.909 7 G HN -0.256 8.034 8.290 -0.000 0.000 0.730 8 E N 1.242 121.441 120.200 -0.001 0.000 2.283 8 E HA 0.224 4.574 4.350 -0.001 0.000 0.278 8 E C -0.965 175.635 176.600 -0.001 0.000 1.027 8 E CA -0.549 55.851 56.400 -0.001 0.000 0.843 8 E CB 0.837 30.537 29.700 -0.001 0.000 1.062 8 E HN -0.105 8.255 8.360 -0.001 0.000 0.401 9 D N 1.075 121.474 120.400 -0.001 0.000 2.374 9 D HA 0.084 4.723 4.640 -0.001 0.000 0.239 9 D C -1.083 175.216 176.300 -0.001 0.000 0.991 9 D CA -0.811 53.188 54.000 -0.001 0.000 0.960 9 D CB 1.062 41.861 40.800 -0.001 0.000 1.284 9 D HN 0.099 8.468 8.370 -0.001 0.000 0.512 10 D N -0.459 119.941 120.400 -0.002 0.000 2.233 10 D HA 0.186 4.825 4.640 -0.001 0.000 0.240 10 D C -1.253 175.046 176.300 -0.002 0.000 1.074 10 D CA -1.485 52.514 54.000 -0.002 0.000 0.838 10 D CB 0.818 41.616 40.800 -0.002 0.000 1.124 10 D HN -0.069 8.300 8.370 -0.002 0.000 0.475 11 P HA 0.039 4.458 4.420 -0.002 0.000 0.274 11 P C -0.366 176.932 177.300 -0.002 0.000 1.260 11 P CA -0.846 62.253 63.100 -0.002 0.000 0.793 11 P CB 0.656 32.355 31.700 -0.001 0.000 1.048 12 I N -0.328 120.240 120.570 -0.003 0.000 3.114 12 I HA -0.273 3.894 4.170 -0.004 0.000 0.320 12 I C -1.023 175.092 176.117 -0.004 0.000 1.230 12 I CA -0.106 61.192 61.300 -0.004 0.000 1.440 12 I CB -0.619 37.379 38.000 -0.003 0.000 1.334 12 I HN 0.034 8.243 8.210 -0.002 0.000 0.532 13 P HA 0.163 4.580 4.420 -0.006 0.000 0.272 13 P C -0.409 176.886 177.300 -0.009 0.000 1.240 13 P CA -0.834 62.262 63.100 -0.007 0.000 0.791 13 P CB 0.876 32.571 31.700 -0.008 0.000 0.978 14 D N 0.790 121.185 120.400 -0.009 0.000 2.097 14 D HA -0.410 4.225 4.640 -0.008 0.000 0.195 14 D C 1.303 177.592 176.300 -0.018 0.000 0.989 14 D CA 3.460 57.453 54.000 -0.010 0.000 0.827 14 D CB -0.511 40.284 40.800 -0.008 0.000 0.966 14 D HN 0.207 8.573 8.370 -0.007 0.000 0.456 15 E N -2.380 117.809 120.200 -0.020 0.000 2.253 15 E HA -0.310 4.020 4.350 -0.034 0.000 0.202 15 E C 0.379 176.960 176.600 -0.033 0.000 1.014 15 E CA 2.187 58.571 56.400 -0.028 0.000 0.823 15 E CB -0.818 28.868 29.700 -0.023 0.000 0.736 15 E HN 0.318 8.669 8.360 -0.016 0.000 0.478 16 L N -1.449 119.759 121.223 -0.025 0.000 2.912 16 L HA 0.188 4.510 4.340 -0.031 0.000 0.240 16 L C -1.667 175.190 176.870 -0.022 0.000 1.262 16 L CA -1.062 53.764 54.840 -0.024 0.000 1.058 16 L CB -0.511 41.538 42.059 -0.017 0.000 1.383 16 L HN -0.864 7.184 8.230 -0.019 0.170 0.512 17 L N -3.728 117.478 121.223 -0.028 0.000 2.376 17 L HA 0.578 4.911 4.340 -0.012 0.000 0.258 17 L C -0.928 175.923 176.870 -0.033 0.000 1.013 17 L CA -2.514 52.315 54.840 -0.019 0.000 0.822 17 L CB 4.732 46.787 42.059 -0.006 0.000 1.388 17 L HN -0.127 7.931 8.230 -0.035 0.151 0.413 18 C N -1.985 117.312 119.300 -0.005 0.000 2.520 18 C HA 0.369 4.942 4.460 -0.099 -0.172 0.376 18 C C 1.068 176.093 174.990 0.058 0.000 1.268 18 C CA -2.170 56.855 59.018 0.011 0.000 2.414 18 C CB 1.437 29.250 27.740 0.121 0.000 2.521 18 C HN 0.349 8.587 8.230 0.014 0.000 0.618 19 L N 1.211 122.506 121.223 0.120 0.000 2.928 19 L HA 0.217 4.610 4.340 0.089 0.000 0.236 19 L C -0.536 176.472 176.870 0.231 0.000 1.290 19 L CA 0.620 55.561 54.840 0.169 0.000 1.099 19 L CB -1.554 40.602 42.059 0.162 0.000 1.437 19 L HN 0.301 8.571 8.230 0.067 0.000 0.493 20 I N -0.587 120.092 120.570 0.182 0.000 3.620 20 I HA 0.031 4.242 4.170 0.070 0.000 0.255 20 I C 0.417 176.567 176.117 0.055 0.000 1.124 20 I CA 1.388 62.746 61.300 0.097 0.000 1.526 20 I CB 2.508 40.545 38.000 0.061 0.000 1.681 20 I HN -0.498 7.713 8.210 0.168 0.099 0.420 21 C N -2.568 116.765 119.300 0.056 0.000 3.038 21 C HA 0.362 4.837 4.460 0.025 0.000 0.279 21 C C 0.355 175.365 174.990 0.033 0.000 1.276 21 C CA -1.507 57.532 59.018 0.034 0.000 1.697 21 C CB 1.627 29.383 27.740 0.026 0.000 2.032 21 C HN -0.099 8.179 8.230 0.079 0.000 0.636 22 K N 0.422 120.848 120.400 0.042 0.000 3.244 22 K HA -0.378 4.123 4.320 0.030 -0.163 0.270 22 K C -1.787 174.826 176.600 0.022 0.000 1.016 22 K CA 0.795 57.100 56.287 0.029 0.000 0.754 22 K CB -2.872 29.641 32.500 0.022 0.000 1.326 22 K HN -0.100 8.134 8.250 0.061 0.053 0.465 23 D N -1.664 118.751 120.400 0.025 0.000 2.738 23 D HA 0.186 4.834 4.640 0.013 0.000 0.237 23 D C -0.381 175.929 176.300 0.017 0.000 1.123 23 D CA -1.392 52.619 54.000 0.018 0.000 0.856 23 D CB 2.957 43.768 40.800 0.019 0.000 1.552 23 D HN -0.778 7.613 8.370 0.036 0.000 0.480 24 I N 2.758 123.334 120.570 0.010 0.000 2.996 24 I HA -0.308 3.864 4.170 0.003 0.000 0.310 24 I C 0.395 176.519 176.117 0.010 0.000 1.225 24 I CA 1.555 62.859 61.300 0.006 0.000 1.442 24 I CB 0.124 38.127 38.000 0.004 0.000 1.334 24 I HN 0.442 8.657 8.210 0.008 0.000 0.550 25 M N 8.077 127.681 119.600 0.008 0.000 2.664 25 M HA 0.175 4.668 4.480 0.022 0.000 0.332 25 M C 0.352 176.658 176.300 0.009 0.000 1.354 25 M CA -0.899 54.409 55.300 0.013 0.000 1.399 25 M CB -2.344 30.261 32.600 0.009 0.000 1.224 25 M HN 0.635 8.926 8.290 0.001 0.000 0.479 26 T N 3.601 118.161 114.554 0.010 0.000 2.714 26 T HA -0.352 4.001 4.350 0.005 0.000 0.268 26 T C -0.354 174.351 174.700 0.007 0.000 1.036 26 T CA 2.829 64.934 62.100 0.008 0.000 1.148 26 T CB 0.153 69.026 68.868 0.008 0.000 0.856 26 T HN -0.134 8.113 8.240 0.013 0.000 0.462 27 D N 0.891 121.297 120.400 0.011 0.000 2.443 27 D HA 0.035 4.679 4.640 0.007 0.000 0.281 27 D C -1.889 174.419 176.300 0.013 0.000 1.210 27 D CA -0.699 53.308 54.000 0.011 0.000 0.875 27 D CB 0.678 41.486 40.800 0.013 0.000 1.125 27 D HN -0.415 7.943 8.370 0.015 0.021 0.503 28 A N 2.464 125.287 122.820 0.004 0.000 2.580 28 A HA -0.260 4.059 4.320 -0.003 0.000 0.244 28 A C -1.054 176.532 177.584 0.004 0.000 1.045 28 A CA 1.114 53.150 52.037 -0.003 0.000 0.761 28 A CB 0.288 19.279 19.000 -0.016 0.000 0.962 28 A HN -0.114 8.036 8.150 0.001 0.000 0.512 29 V N -0.691 119.230 119.914 0.012 0.000 2.483 29 V HA 0.428 4.558 4.120 0.017 0.000 0.297 29 V C -1.119 174.986 176.094 0.019 0.000 1.027 29 V CA -2.188 60.127 62.300 0.025 0.000 0.855 29 V CB 1.740 33.594 31.823 0.051 0.000 0.995 29 V HN -0.373 7.823 8.190 0.011 0.000 0.424 30 V N 7.143 127.063 119.914 0.009 0.000 2.364 30 V HA 0.237 4.566 4.120 -0.018 -0.220 0.272 30 V C -0.103 176.008 176.094 0.029 0.000 1.036 30 V CA -1.183 61.118 62.300 0.002 0.000 0.880 30 V CB 0.677 32.492 31.823 -0.012 0.000 0.991 30 V HN -0.017 8.179 8.190 0.009 0.000 0.460 31 I N 9.214 129.817 120.570 0.055 0.000 2.529 31 I HA 0.216 4.420 4.170 0.057 0.000 0.284 31 I C -1.282 174.859 176.117 0.039 0.000 1.082 31 I CA -2.224 59.115 61.300 0.064 0.000 1.406 31 I CB 2.253 40.318 38.000 0.108 0.000 1.405 31 I HN -0.211 8.036 8.210 0.063 0.000 0.548 32 P HA -0.159 4.269 4.420 0.013 0.000 0.215 32 P C 0.151 177.459 177.300 0.014 0.000 1.157 32 P CA 2.004 65.114 63.100 0.017 0.000 0.859 32 P CB -0.257 31.452 31.700 0.014 0.000 0.786 33 C N -5.714 113.595 119.300 0.014 0.000 2.347 33 C HA -0.331 4.123 4.460 -0.010 0.000 0.270 33 C C 1.304 176.297 174.990 0.004 0.000 1.145 33 C CA 2.114 61.133 59.018 0.002 0.000 1.802 33 C CB -1.713 26.027 27.740 0.001 0.000 2.084 33 C HN 0.327 8.569 8.230 0.019 0.000 0.446 34 C N -3.190 116.123 119.300 0.021 0.000 2.794 34 C HA 0.132 4.600 4.460 0.013 0.000 0.443 34 C C 0.070 175.073 174.990 0.021 0.000 1.484 34 C CA -0.844 58.188 59.018 0.023 0.000 2.501 34 C CB 1.445 29.207 27.740 0.037 0.000 2.715 34 C HN -0.463 7.788 8.230 0.034 -0.002 0.570 35 G N 2.744 111.563 108.800 0.032 0.000 3.306 35 G HA2 -0.234 3.912 3.960 0.011 0.000 0.672 35 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.672 35 G C -2.493 172.393 174.900 -0.022 0.000 1.212 35 G CA 0.109 45.214 45.100 0.007 0.000 1.150 35 G HN -0.153 8.170 8.290 0.056 0.000 0.509 36 N N 1.705 120.365 118.700 -0.067 0.000 2.823 36 N HA 0.165 4.770 4.740 -0.225 0.000 0.251 36 N C -1.614 173.619 175.510 -0.462 0.000 1.392 36 N CA -0.639 52.249 53.050 -0.270 0.000 0.864 36 N CB 4.339 42.651 38.487 -0.292 0.000 1.481 36 N HN -0.204 8.161 8.380 -0.026 0.000 0.508 37 S N 0.560 115.886 115.700 -0.622 0.000 2.452 37 S HA 0.297 4.599 4.470 -0.280 0.000 0.284 37 S C -1.582 172.598 174.600 -0.700 0.000 1.171 37 S CA -0.370 57.549 58.200 -0.468 0.000 1.064 37 S CB 0.661 63.707 63.200 -0.257 0.000 0.967 37 S HN 0.260 8.222 8.310 -0.580 0.000 0.484 38 Y N 2.329 122.626 120.300 -0.005 0.000 2.544 38 Y HA 0.328 4.874 4.550 -0.007 0.000 0.342 38 Y C -0.161 175.734 175.900 -0.007 0.000 1.062 38 Y CA -0.443 57.652 58.100 -0.007 0.000 1.023 38 Y CB 4.206 42.660 38.460 -0.010 0.000 1.308 38 Y HN -0.596 7.646 8.280 -0.064 0.000 0.457 39 C N 1.782 121.182 119.300 0.165 0.000 2.642 39 C HA -0.199 4.298 4.460 0.061 0.000 0.420 39 C C 1.778 176.810 174.990 0.069 0.000 1.349 39 C CA 1.035 60.103 59.018 0.083 0.000 1.821 39 C CB -0.355 27.421 27.740 0.059 0.000 2.637 39 C HN 0.618 8.966 8.230 0.197 0.000 0.605 40 D N 1.265 121.692 120.400 0.045 0.000 2.218 40 D HA -0.450 4.213 4.640 0.038 0.000 0.194 40 D C 0.276 176.589 176.300 0.022 0.000 1.007 40 D CA 3.824 57.844 54.000 0.033 0.000 0.879 40 D CB 0.581 41.394 40.800 0.022 0.000 0.918 40 D HN 0.504 8.897 8.370 0.038 0.000 0.449 41 E N -3.778 116.433 120.200 0.017 0.000 2.079 41 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 41 E C 1.429 178.022 176.600 -0.012 0.000 0.961 41 E CA 2.023 58.423 56.400 0.001 0.000 0.823 41 E CB -0.938 28.762 29.700 0.000 0.000 0.789 41 E HN -0.060 8.285 8.360 0.023 0.029 0.459 42 C N 0.773 120.075 119.300 0.003 0.000 2.336 42 C HA -0.339 4.101 4.460 -0.034 0.000 0.272 42 C C 1.932 176.870 174.990 -0.087 0.000 1.160 42 C CA 3.983 62.989 59.018 -0.020 0.000 1.783 42 C CB -1.698 26.070 27.740 0.046 0.000 2.050 42 C HN -0.053 8.145 8.230 0.022 0.046 0.443 43 I N -1.199 119.339 120.570 -0.053 0.000 2.394 43 I HA -0.394 3.620 4.170 -0.260 0.000 0.251 43 I C 1.016 177.069 176.117 -0.107 0.000 1.136 43 I CA 2.705 63.938 61.300 -0.111 0.000 1.425 43 I CB -0.015 37.998 38.000 0.022 0.000 1.079 43 I HN -0.194 8.036 8.210 0.032 0.000 0.425 44 R N -0.805 119.655 120.500 -0.067 0.000 2.061 44 R HA -0.328 3.962 4.340 -0.084 0.000 0.230 44 R C 2.284 178.518 176.300 -0.112 0.000 1.140 44 R CA 3.686 59.740 56.100 -0.076 0.000 0.940 44 R CB -0.378 29.900 30.300 -0.038 0.000 0.839 44 R HN -0.403 7.706 8.270 -0.038 0.138 0.429 45 T N 1.618 116.119 114.554 -0.089 0.000 2.674 45 T HA -0.411 3.891 4.350 -0.080 0.000 0.265 45 T C 1.659 176.287 174.700 -0.120 0.000 1.039 45 T CA 4.256 66.303 62.100 -0.089 0.000 1.150 45 T CB -0.051 68.779 68.868 -0.062 0.000 0.864 45 T HN 0.048 8.142 8.240 -0.069 0.104 0.427 46 A N 2.470 125.206 122.820 -0.139 0.000 1.882 46 A HA -0.356 4.078 4.320 -0.133 -0.193 0.220 46 A C 1.771 179.255 177.584 -0.167 0.000 1.253 46 A CA 3.132 55.073 52.037 -0.161 0.000 0.664 46 A CB -0.934 17.928 19.000 -0.229 0.000 0.838 46 A HN -0.233 7.836 8.150 -0.135 0.000 0.460 47 L N -4.083 117.007 121.223 -0.223 0.000 2.089 47 L HA -0.392 3.818 4.340 -0.217 0.000 0.213 47 L C 3.017 179.714 176.870 -0.289 0.000 1.079 47 L CA 2.628 57.280 54.840 -0.313 0.000 0.758 47 L CB -0.556 41.163 42.059 -0.567 0.000 0.891 47 L HN -0.766 7.331 8.230 -0.223 0.000 0.433 48 L N -3.468 117.619 121.223 -0.227 0.000 2.023 48 L HA -0.326 3.959 4.340 -0.091 0.000 0.205 48 L C 1.040 177.873 176.870 -0.062 0.000 1.073 48 L CA 1.897 56.668 54.840 -0.116 0.000 0.745 48 L CB -0.186 41.824 42.059 -0.082 0.000 0.900 48 L HN 0.007 7.965 8.230 -0.219 0.141 0.435 49 E N -2.679 117.480 120.200 -0.069 0.000 2.119 49 E HA -0.386 3.943 4.350 -0.036 0.000 0.221 49 E C 0.876 177.457 176.600 -0.031 0.000 1.062 49 E CA 2.267 58.639 56.400 -0.047 0.000 0.894 49 E CB 0.253 29.919 29.700 -0.056 0.000 0.785 49 E HN -0.019 8.176 8.360 -0.088 0.112 0.472 50 S N -1.466 114.214 115.700 -0.034 0.000 2.573 50 S HA -0.100 4.364 4.470 -0.010 0.000 0.277 50 S C -0.555 174.049 174.600 0.006 0.000 1.346 50 S CA 0.655 58.847 58.200 -0.013 0.000 1.034 50 S CB 0.569 63.763 63.200 -0.011 0.000 0.879 50 S HN -0.710 7.568 8.310 -0.054 0.000 0.528 51 D N 1.027 121.435 120.400 0.014 0.000 2.248 51 D HA -0.303 4.348 4.640 0.019 0.000 0.189 51 D C 0.381 176.708 176.300 0.046 0.000 1.011 51 D CA 2.836 56.851 54.000 0.024 0.000 0.868 51 D CB 0.273 41.086 40.800 0.021 0.000 0.931 51 D HN 0.416 8.792 8.370 0.010 0.000 0.449 52 E N -4.941 115.296 120.200 0.061 0.000 2.431 52 E HA 0.192 4.634 4.350 0.152 0.000 0.268 52 E C -0.956 175.737 176.600 0.156 0.000 0.953 52 E CA -1.735 54.735 56.400 0.116 0.000 0.810 52 E CB 3.051 32.798 29.700 0.078 0.000 1.369 52 E HN -0.212 8.177 8.360 0.047 -0.000 0.440 53 H N 1.419 120.484 119.070 -0.008 0.000 3.681 53 H HA -0.086 4.620 4.556 -0.016 -0.160 0.242 53 H C -0.340 174.982 175.328 -0.010 0.000 1.428 53 H CA 0.529 56.570 56.048 -0.012 0.000 1.560 53 H CB -1.387 28.368 29.762 -0.011 0.000 1.762 53 H HN 0.377 8.880 8.280 0.372 0.000 0.592 54 T N 5.075 119.664 114.554 0.059 0.000 2.977 54 T HA 0.343 4.940 4.350 0.048 -0.218 0.346 54 T C -1.194 173.509 174.700 0.005 0.000 1.140 54 T CA -1.446 60.678 62.100 0.040 0.000 1.040 54 T CB 0.379 69.277 68.868 0.050 0.000 1.046 54 T HN -0.196 8.038 8.240 0.021 0.019 0.494 55 C N 7.961 127.260 119.300 -0.002 0.000 2.348 55 C HA -0.153 4.271 4.460 -0.060 0.000 0.391 55 C C -0.213 174.770 174.990 -0.013 0.000 1.463 55 C CA -0.324 58.681 59.018 -0.022 0.000 1.550 55 C CB 0.031 27.771 27.740 -0.000 0.000 2.539 55 C HN 0.617 8.852 8.230 0.010 0.000 0.588 56 P HA -0.109 4.299 4.420 -0.021 0.000 0.215 56 P C 0.542 177.854 177.300 0.020 0.000 1.157 56 P CA 1.852 64.930 63.100 -0.036 0.000 0.859 56 P CB 0.529 32.162 31.700 -0.111 0.000 0.786 57 T N 0.425 115.007 114.554 0.047 0.000 2.622 57 T HA -0.229 4.173 4.350 0.088 0.000 0.266 57 T C 0.304 175.055 174.700 0.084 0.000 1.047 57 T CA 2.794 64.948 62.100 0.089 0.000 1.159 57 T CB 0.374 69.325 68.868 0.139 0.000 0.863 57 T HN -0.042 8.215 8.240 0.029 0.000 0.422 58 C N 0.405 119.749 119.300 0.074 0.000 2.346 58 C HA 0.228 4.777 4.460 0.149 0.000 0.326 58 C C -1.263 173.753 174.990 0.044 0.000 1.224 58 C CA -2.483 56.583 59.018 0.080 0.000 1.408 58 C CB 0.358 28.112 27.740 0.024 0.000 2.089 58 C HN -0.655 7.611 8.230 0.060 0.000 0.456 59 H N 2.598 121.676 119.070 0.013 0.000 3.327 59 H HA -0.258 4.420 4.556 0.008 -0.117 0.229 59 H C -1.398 173.940 175.328 0.015 0.000 0.895 59 H CA 0.766 56.821 56.048 0.011 0.000 1.380 59 H CB -0.915 28.853 29.762 0.009 0.000 1.545 59 H HN 0.212 8.749 8.280 0.428 0.000 0.509 60 Q N 3.581 123.334 119.800 -0.078 0.000 2.333 60 Q HA 0.235 4.456 4.340 -0.199 0.000 0.266 60 Q C -1.391 174.596 176.000 -0.021 0.000 1.053 60 Q CA -1.623 54.120 55.803 -0.100 0.000 0.890 60 Q CB 3.577 32.282 28.738 -0.055 0.000 1.337 60 Q HN 0.228 8.499 8.270 0.001 0.000 0.474 61 N N 1.844 120.533 118.700 -0.017 0.000 2.617 61 N HA 0.070 4.829 4.740 0.031 0.000 0.263 61 N C -1.322 174.195 175.510 0.012 0.000 1.074 61 N CA -0.304 52.752 53.050 0.010 0.000 0.841 61 N CB 1.120 39.609 38.487 0.003 0.000 1.221 61 N HN 0.192 8.549 8.380 -0.038 0.000 0.529 62 D N 1.295 121.720 120.400 0.042 0.000 2.760 62 D HA -0.498 4.166 4.640 0.040 0.000 0.244 62 D C -1.903 174.423 176.300 0.044 0.000 1.096 62 D CA 1.170 55.184 54.000 0.024 0.000 0.716 62 D CB -0.430 40.348 40.800 -0.037 0.000 1.075 62 D HN 0.473 8.892 8.370 0.081 0.000 0.434 63 V N -0.057 119.903 119.914 0.077 0.000 2.458 63 V HA -0.173 3.987 4.120 0.029 -0.023 0.287 63 V C -0.800 175.335 176.094 0.067 0.000 1.009 63 V CA 1.144 63.477 62.300 0.054 0.000 1.091 63 V CB 0.988 32.838 31.823 0.045 0.000 0.960 63 V HN -0.350 7.839 8.190 0.106 0.064 0.476 64 S N 9.012 124.736 115.700 0.040 0.000 3.184 64 S HA -0.092 4.399 4.470 0.035 0.000 0.376 64 S C -0.454 174.175 174.600 0.049 0.000 1.163 64 S CA -0.321 57.902 58.200 0.037 0.000 1.314 64 S CB -0.064 63.149 63.200 0.022 0.000 0.962 64 S HN 0.180 8.506 8.310 0.026 0.000 0.543 65 P HA -0.128 4.327 4.420 0.059 0.000 0.221 65 P C 0.472 177.799 177.300 0.044 0.000 1.150 65 P CA 1.657 64.797 63.100 0.066 0.000 0.800 65 P CB 0.530 32.290 31.700 0.100 0.000 0.787 66 D N -1.550 118.871 120.400 0.036 0.000 2.183 66 D HA -0.202 4.454 4.640 0.026 0.000 0.205 66 D C 1.495 177.808 176.300 0.022 0.000 0.962 66 D CA 2.577 56.593 54.000 0.026 0.000 0.849 66 D CB -0.900 39.912 40.800 0.020 0.000 0.978 66 D HN -0.037 8.323 8.370 0.037 0.032 0.488 67 A N -1.201 121.632 122.820 0.022 0.000 1.971 67 A HA -0.256 4.073 4.320 0.015 0.000 0.222 67 A C 0.423 178.019 177.584 0.019 0.000 1.182 67 A CA 1.842 53.890 52.037 0.019 0.000 0.649 67 A CB -0.472 18.539 19.000 0.019 0.000 0.818 67 A HN -0.081 8.084 8.150 0.024 0.000 0.458 68 L N -4.416 116.822 121.223 0.025 0.000 2.535 68 L HA -0.236 4.278 4.340 0.027 -0.158 0.301 68 L C 2.094 178.976 176.870 0.019 0.000 1.275 68 L CA 0.358 55.213 54.840 0.026 0.000 0.843 68 L CB 0.168 42.246 42.059 0.033 0.000 1.094 68 L HN -0.776 7.448 8.230 0.029 0.023 0.532 69 S N 1.874 117.584 115.700 0.016 0.000 3.227 69 S HA -0.082 4.393 4.470 0.009 0.000 0.249 69 S C -0.398 174.209 174.600 0.011 0.000 1.322 69 S CA 0.578 58.784 58.200 0.010 0.000 1.253 69 S CB -1.778 61.426 63.200 0.006 0.000 1.076 69 S HN 0.481 8.802 8.310 0.017 0.000 0.471 70 G N 1.880 110.688 108.800 0.013 0.000 2.938 70 G HA2 0.314 4.281 3.960 0.011 0.000 0.308 70 G HA3 0.314 4.384 3.960 0.015 -0.100 0.308 70 G C -1.685 173.222 174.900 0.011 0.000 1.422 70 G CA -1.976 43.132 45.100 0.013 0.000 1.071 70 G HN -0.075 8.112 8.290 0.015 0.112 0.530 71 P HA -0.072 4.352 4.420 0.008 0.000 0.230 71 P C 0.460 177.765 177.300 0.008 0.000 1.158 71 P CA 0.513 63.618 63.100 0.008 0.000 0.769 71 P CB 0.332 32.035 31.700 0.006 0.000 0.807 72 S N 0.514 116.219 115.700 0.009 0.000 2.815 72 S HA -0.009 4.465 4.470 0.007 0.000 0.254 72 S C -1.318 173.288 174.600 0.010 0.000 1.197 72 S CA -0.201 58.004 58.200 0.008 0.000 1.216 72 S CB -0.889 62.316 63.200 0.008 0.000 0.871 72 S HN 0.006 8.252 8.310 0.009 0.070 0.473 73 S N 0.006 115.713 115.700 0.011 0.000 3.749 73 S HA -0.235 4.243 4.470 0.013 0.000 0.348 73 S C -0.501 174.108 174.600 0.016 0.000 1.045 73 S CA 1.015 59.223 58.200 0.013 0.000 1.051 73 S CB -1.005 62.202 63.200 0.011 0.000 0.898 73 S HN -0.258 7.944 8.310 0.010 0.115 0.472 74 G N 0.000 108.810 108.800 0.016 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.971 3.960 0.019 0.000 0.000 74 G CA 0.000 45.111 45.100 0.019 0.000 0.000 74 G HN 0.000 8.299 8.290 0.015 0.000 0.000