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 3nds_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ PPTTKTcSPG ETNcYKKVWR DHRGTIIERG cGcPTVKPGI DATA SEQUENCE KLNccTTDKc NN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.028 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2 E N 3.080 123.251 120.200 -0.048 0.000 2.281 2 E HA 0.840 5.188 4.350 -0.003 0.000 0.262 2 E C -1.411 175.130 176.600 -0.097 0.000 0.933 2 E CA -0.883 55.475 56.400 -0.070 0.000 0.809 2 E CB 2.224 31.870 29.700 -0.090 0.000 1.242 2 E HN 0.556 nan 8.360 nan 0.000 0.418 3 c N 1.141 119.672 118.600 -0.115 0.000 2.535 3 c HA 0.360 4.928 4.570 -0.003 0.000 0.319 3 c C -0.474 173.526 174.090 -0.149 0.000 1.171 3 c CA -0.748 55.514 56.329 -0.110 0.000 1.394 3 c CB 0.270 42.751 42.510 -0.049 0.000 1.990 3 c HN 0.819 nan 8.230 nan 0.000 0.466 4 H N 2.547 121.582 119.070 -0.059 0.000 2.948 4 H HA 0.107 4.665 4.556 0.002 0.000 0.351 4 H C 1.169 176.439 175.328 -0.097 0.000 1.079 4 H CA 1.096 57.104 56.048 -0.067 0.000 1.407 4 H CB 0.776 30.498 29.762 -0.067 0.000 1.373 4 H HN 0.805 nan 8.280 nan 0.000 0.605 5 N N 1.473 120.213 118.700 0.067 0.000 2.082 5 N HA -0.066 4.672 4.740 -0.003 0.000 0.228 5 N C -0.341 175.165 175.510 -0.006 0.000 1.341 5 N CA -0.304 52.742 53.050 -0.006 0.000 0.873 5 N CB 0.473 38.958 38.487 -0.004 0.000 1.137 5 N HN 0.606 nan 8.380 nan 0.000 0.505 6 Q N 1.067 120.870 119.800 0.006 0.000 2.368 6 Q HA 0.211 4.550 4.340 -0.003 0.000 0.237 6 Q C -0.714 175.261 176.000 -0.043 0.000 0.987 6 Q CA 0.173 55.965 55.803 -0.018 0.000 0.896 6 Q CB 1.087 29.811 28.738 -0.024 0.000 1.241 6 Q HN 0.243 nan 8.270 nan 0.000 0.485 7 Q N 1.012 120.787 119.800 -0.043 0.000 2.259 7 Q HA 0.327 4.665 4.340 -0.003 0.000 0.246 7 Q C 0.015 175.965 176.000 -0.083 0.000 0.920 7 Q CA -0.115 55.652 55.803 -0.060 0.000 0.895 7 Q CB 1.211 29.919 28.738 -0.051 0.000 1.220 7 Q HN 0.992 nan 8.270 nan 0.000 0.439 8 S N 0.626 116.261 115.700 -0.110 0.000 4.054 8 S HA -0.261 4.207 4.470 -0.003 0.000 0.618 8 S C 0.698 175.238 174.600 -0.100 0.000 2.026 8 S CA 1.330 59.457 58.200 -0.122 0.000 4.205 8 S CB -1.217 61.902 63.200 -0.136 0.000 0.233 8 S HN 0.772 nan 8.310 nan 0.000 0.612 9 S N 2.442 118.089 115.700 -0.089 0.000 2.597 9 S HA 0.180 4.649 4.470 -0.003 0.000 0.224 9 S C 0.350 174.910 174.600 -0.068 0.000 0.955 9 S CA -0.194 57.960 58.200 -0.077 0.000 0.933 9 S CB 0.118 63.277 63.200 -0.068 0.000 0.788 9 S HN 0.359 nan 8.310 nan 0.000 0.488 10 Q N 2.100 121.860 119.800 -0.066 0.000 2.492 10 Q HA 0.278 4.616 4.340 -0.003 0.000 0.238 10 Q C -2.502 173.466 176.000 -0.054 0.000 1.045 10 Q CA -1.962 53.810 55.803 -0.052 0.000 0.934 10 Q CB -0.679 28.032 28.738 -0.044 0.000 1.276 10 Q HN 0.094 nan 8.270 nan 0.000 0.521 11 P HA 0.090 nan 4.420 nan 0.000 0.266 11 P C -2.347 174.930 177.300 -0.039 0.000 1.195 11 P CA -0.736 62.342 63.100 -0.038 0.000 0.768 11 P CB -0.234 31.453 31.700 -0.022 0.000 0.838 12 P HA 0.119 nan 4.420 nan 0.000 0.271 12 P C -0.383 176.954 177.300 0.062 0.000 1.216 12 P CA 0.281 63.349 63.100 -0.052 0.000 0.771 12 P CB 0.395 32.015 31.700 -0.133 0.000 0.864 13 T N -0.803 113.830 114.554 0.130 0.000 2.906 13 T HA 0.704 5.052 4.350 -0.003 0.000 0.295 13 T C -0.636 174.159 174.700 0.158 0.000 1.075 13 T CA -0.660 61.510 62.100 0.115 0.000 1.005 13 T CB 1.403 70.301 68.868 0.050 0.000 1.136 13 T HN 0.135 nan 8.240 nan 0.000 0.498 14 T N 1.680 116.256 114.554 0.037 0.000 2.893 14 T HA 0.710 5.058 4.350 -0.003 0.000 0.291 14 T C -0.856 173.814 174.700 -0.050 0.000 1.028 14 T CA -0.997 61.059 62.100 -0.073 0.000 0.995 14 T CB 1.601 70.375 68.868 -0.157 0.000 1.051 14 T HN 0.974 nan 8.240 nan 0.000 0.470 15 K N -0.270 120.091 120.400 -0.064 0.000 2.444 15 K HA 0.782 5.100 4.320 -0.003 0.000 0.252 15 K C -0.875 175.698 176.600 -0.045 0.000 0.993 15 K CA -0.950 55.315 56.287 -0.038 0.000 0.847 15 K CB 1.563 34.052 32.500 -0.018 0.000 1.340 15 K HN 0.575 nan 8.250 nan 0.000 0.446 16 T N -1.060 113.477 114.554 -0.027 0.000 2.795 16 T HA 0.391 4.740 4.350 -0.003 0.000 0.282 16 T C 0.311 175.006 174.700 -0.009 0.000 0.980 16 T CA -0.766 61.320 62.100 -0.023 0.000 1.012 16 T CB 0.350 69.207 68.868 -0.018 0.000 0.936 16 T HN 0.609 nan 8.240 nan 0.000 0.457 17 c N 3.619 122.215 118.600 -0.006 0.000 2.604 17 c HA 0.556 5.125 4.570 -0.003 0.000 0.396 17 c C 1.520 175.616 174.090 0.009 0.000 1.282 17 c CA -0.737 55.598 56.329 0.009 0.000 2.292 17 c CB 0.000 42.519 42.510 0.014 0.000 2.633 17 c HN 1.105 nan 8.230 nan 0.000 0.620 18 S N 2.490 118.199 115.700 0.015 0.000 2.566 18 S HA 0.074 4.543 4.470 -0.003 0.000 0.280 18 S C -1.742 172.863 174.600 0.010 0.000 1.343 18 S CA -0.520 57.687 58.200 0.012 0.000 1.036 18 S CB -0.081 63.128 63.200 0.015 0.000 0.866 18 S HN 0.616 nan 8.310 nan 0.000 0.526 19 P HA -0.181 nan 4.420 nan 0.000 0.222 19 P C 1.463 178.767 177.300 0.006 0.000 1.159 19 P CA 2.199 65.302 63.100 0.005 0.000 0.920 19 P CB -0.448 31.255 31.700 0.004 0.000 0.793 20 G N -1.881 106.923 108.800 0.007 0.000 2.985 20 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.209 20 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.209 20 G C 0.404 175.310 174.900 0.010 0.000 1.165 20 G CA -0.037 45.068 45.100 0.007 0.000 0.776 20 G HN 0.245 nan 8.290 nan 0.000 0.541 21 E N -0.052 120.157 120.200 0.014 0.000 2.383 21 E HA 0.352 4.701 4.350 -0.003 0.000 0.264 21 E C 1.090 177.701 176.600 0.019 0.000 1.050 21 E CA 0.253 56.664 56.400 0.020 0.000 0.896 21 E CB 1.238 30.955 29.700 0.028 0.000 0.982 21 E HN -0.042 nan 8.360 nan 0.000 0.424 22 T N 2.678 117.246 114.554 0.024 0.000 2.964 22 T HA 0.252 4.601 4.350 -0.003 0.000 0.250 22 T C -0.129 174.589 174.700 0.030 0.000 0.982 22 T CA -0.144 61.969 62.100 0.022 0.000 0.959 22 T CB 0.021 68.900 68.868 0.017 0.000 1.141 22 T HN 0.373 nan 8.240 nan 0.000 0.494 23 N N 0.050 118.777 118.700 0.045 0.000 2.402 23 N HA 0.564 5.302 4.740 -0.003 0.000 0.294 23 N C -1.199 174.362 175.510 0.085 0.000 1.203 23 N CA -0.324 52.763 53.050 0.061 0.000 0.838 23 N CB 1.754 40.284 38.487 0.070 0.000 1.306 23 N HN 0.235 nan 8.380 nan 0.000 0.510 24 c N 0.743 119.396 118.600 0.089 0.000 2.667 24 c HA 0.694 5.263 4.570 -0.003 0.000 0.323 24 c C -0.656 173.534 174.090 0.166 0.000 1.214 24 c CA -0.759 55.630 56.329 0.101 0.000 1.721 24 c CB 0.347 42.875 42.510 0.031 0.000 2.275 24 c HN 0.802 nan 8.230 nan 0.000 0.491 25 Y N -0.173 120.153 120.300 0.043 0.000 2.581 25 Y HA 0.784 5.332 4.550 -0.004 0.000 0.345 25 Y C -0.852 175.084 175.900 0.061 0.000 1.036 25 Y CA -1.185 56.944 58.100 0.048 0.000 1.042 25 Y CB 1.237 39.724 38.460 0.044 0.000 1.289 25 Y HN 0.635 nan 8.280 nan 0.000 0.471 26 K N 3.071 123.572 120.400 0.168 0.000 2.637 26 K HA 0.425 4.744 4.320 -0.003 0.000 0.248 26 K C -1.813 174.933 176.600 0.244 0.000 0.971 26 K CA -0.668 55.671 56.287 0.088 0.000 0.858 26 K CB 1.232 33.752 32.500 0.034 0.000 1.170 26 K HN 0.843 nan 8.250 nan 0.000 0.443 27 K N 2.301 122.905 120.400 0.340 0.000 2.138 27 K HA 0.508 4.826 4.320 -0.003 0.000 0.263 27 K C -1.018 175.769 176.600 0.312 0.000 0.965 27 K CA -0.893 55.616 56.287 0.371 0.000 0.868 27 K CB 2.055 34.856 32.500 0.502 0.000 1.083 27 K HN 0.210 nan 8.250 nan 0.000 0.443 28 V N 2.976 123.064 119.914 0.289 0.000 2.638 28 V HA 0.583 4.701 4.120 -0.003 0.000 0.306 28 V C -1.168 175.113 176.094 0.312 0.000 1.052 28 V CA -0.860 61.538 62.300 0.162 0.000 0.885 28 V CB 0.869 32.726 31.823 0.057 0.000 0.999 28 V HN 0.994 nan 8.190 nan 0.000 0.424 29 W N 3.311 124.619 121.300 0.014 0.000 2.988 29 W HA 0.845 5.502 4.660 -0.004 0.000 0.355 29 W C -1.334 175.185 176.519 0.000 0.000 1.233 29 W CA -1.163 56.188 57.345 0.010 0.000 1.176 29 W CB 1.371 30.839 29.460 0.014 0.000 1.477 29 W HN 0.334 nan 8.180 nan 0.000 0.582 30 R N 1.705 122.299 120.500 0.158 0.000 2.599 30 R HA 0.476 4.815 4.340 -0.003 0.000 0.295 30 R C -1.085 175.334 176.300 0.197 0.000 0.963 30 R CA -0.533 55.586 56.100 0.032 0.000 0.883 30 R CB 1.855 32.184 30.300 0.049 0.000 1.171 30 R HN 0.672 nan 8.270 nan 0.000 0.450 31 D N -1.042 119.414 120.400 0.093 0.000 2.867 31 D HA 0.014 4.653 4.640 -0.003 0.000 0.308 31 D C 0.791 177.120 176.300 0.049 0.000 1.202 31 D CA -0.641 53.452 54.000 0.156 0.000 1.035 31 D CB -0.109 40.864 40.800 0.287 0.000 1.427 31 D HN 0.599 nan 8.370 nan 0.000 0.570 32 H N -1.148 117.966 119.070 0.073 0.000 2.489 32 H HA 0.087 4.642 4.556 -0.002 0.000 0.295 32 H C 1.287 176.629 175.328 0.023 0.000 1.082 32 H CA 1.321 57.394 56.048 0.042 0.000 1.295 32 H CB -0.126 29.661 29.762 0.041 0.000 1.380 32 H HN 0.194 nan 8.280 nan 0.000 0.548 33 R N 0.383 120.566 120.500 -0.528 0.000 2.236 33 R HA 0.239 4.577 4.340 -0.003 0.000 0.208 33 R C 0.749 176.942 176.300 -0.178 0.000 1.036 33 R CA 0.455 56.346 56.100 -0.348 0.000 1.001 33 R CB 0.391 30.466 30.300 -0.375 0.000 0.896 33 R HN 0.580 nan 8.270 nan 0.000 0.464 34 G N -0.349 108.360 108.800 -0.152 0.000 2.297 34 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.209 34 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.209 34 G C -0.888 173.906 174.900 -0.178 0.000 1.267 34 G CA -0.786 44.239 45.100 -0.125 0.000 1.127 34 G HN 0.037 nan 8.290 nan 0.000 0.498 35 T N 1.851 116.292 114.554 -0.188 0.000 2.771 35 T HA 0.590 4.938 4.350 -0.003 0.000 0.291 35 T C 0.254 174.728 174.700 -0.378 0.000 0.954 35 T CA -0.094 61.851 62.100 -0.258 0.000 1.045 35 T CB 0.738 69.504 68.868 -0.170 0.000 0.917 35 T HN 0.521 nan 8.240 nan 0.000 0.484 36 I N 4.254 124.423 120.570 -0.669 0.000 2.441 36 I HA 0.485 4.654 4.170 -0.003 0.000 0.295 36 I C -0.050 175.625 176.117 -0.736 0.000 0.994 36 I CA -0.917 59.900 61.300 -0.805 0.000 1.144 36 I CB 1.587 38.778 38.000 -1.348 0.000 1.314 36 I HN 0.567 nan 8.210 nan 0.000 0.445 37 I N 4.568 124.893 120.570 -0.408 0.000 2.406 37 I HA 0.362 4.530 4.170 -0.003 0.000 0.290 37 I C 0.045 176.093 176.117 -0.116 0.000 0.999 37 I CA -0.553 60.618 61.300 -0.214 0.000 1.124 37 I CB 2.226 40.149 38.000 -0.129 0.000 1.289 37 I HN 0.588 nan 8.210 nan 0.000 0.441 38 E N 6.652 126.880 120.200 0.048 0.000 2.191 38 E HA 0.598 4.947 4.350 -0.003 0.000 0.274 38 E C -1.076 175.499 176.600 -0.041 0.000 0.948 38 E CA -0.764 55.703 56.400 0.111 0.000 0.802 38 E CB 1.602 31.532 29.700 0.383 0.000 1.137 38 E HN 0.511 nan 8.360 nan 0.000 0.397 39 R N 1.872 122.254 120.500 -0.196 0.000 2.673 39 R HA 0.686 5.024 4.340 -0.003 0.000 0.281 39 R C -0.528 175.449 176.300 -0.538 0.000 0.991 39 R CA -0.734 55.107 56.100 -0.432 0.000 0.896 39 R CB 2.297 32.486 30.300 -0.184 0.000 1.201 39 R HN 0.696 nan 8.270 nan 0.000 0.457 40 G N 0.651 108.919 108.800 -0.886 0.000 2.428 40 G HA2 0.325 4.284 3.960 -0.003 0.000 0.305 40 G HA3 0.325 4.284 3.960 -0.003 0.000 0.305 40 G C -1.300 173.523 174.900 -0.127 0.000 1.260 40 G CA -0.501 44.379 45.100 -0.367 0.000 0.853 40 G HN 0.597 nan 8.290 nan 0.000 0.480 41 c N 0.095 118.773 118.600 0.130 0.000 2.351 41 c HA 0.970 5.539 4.570 -0.003 0.000 0.359 41 c C 1.183 175.452 174.090 0.299 0.000 1.193 41 c CA 1.053 57.490 56.329 0.180 0.000 2.270 41 c CB 0.207 42.769 42.510 0.088 0.000 2.369 41 c HN 2.302 nan 8.230 nan 0.000 0.553 42 G N -0.022 108.899 108.800 0.202 0.000 2.698 42 G HA2 0.008 3.966 3.960 -0.003 0.000 0.225 42 G HA3 0.008 3.966 3.960 -0.003 0.000 0.225 42 G C -0.775 174.201 174.900 0.126 0.000 1.345 42 G CA -0.063 45.111 45.100 0.122 0.000 0.871 42 G HN 1.555 nan 8.290 nan 0.000 0.540 43 c N 2.494 121.074 118.600 -0.034 0.000 2.833 43 c HA 0.713 5.282 4.570 -0.003 0.000 0.383 43 c C -2.039 171.950 174.090 -0.169 0.000 1.058 43 c CA -0.327 55.948 56.329 -0.091 0.000 1.259 43 c CB 0.656 43.170 42.510 0.006 0.000 1.726 43 c HN 0.935 nan 8.230 nan 0.000 0.484 44 P HA 0.356 nan 4.420 nan 0.000 0.279 44 P C -0.040 177.182 177.300 -0.131 0.000 1.276 44 P CA 0.178 63.145 63.100 -0.220 0.000 0.801 44 P CB 0.606 32.123 31.700 -0.305 0.000 1.127 45 T N -2.343 112.151 114.554 -0.101 0.000 2.900 45 T HA 0.173 4.521 4.350 -0.003 0.000 0.307 45 T C 0.553 175.218 174.700 -0.059 0.000 1.065 45 T CA -0.669 61.391 62.100 -0.067 0.000 1.105 45 T CB -0.080 68.754 68.868 -0.057 0.000 0.979 45 T HN 0.159 nan 8.240 nan 0.000 0.544 46 V N 2.913 122.805 119.914 -0.036 0.000 2.585 46 V HA 0.279 4.398 4.120 -0.003 0.000 0.296 46 V C 0.541 176.618 176.094 -0.029 0.000 1.035 46 V CA 0.175 62.461 62.300 -0.023 0.000 1.084 46 V CB 0.389 32.207 31.823 -0.009 0.000 0.953 46 V HN 0.969 nan 8.190 nan 0.000 0.483 47 K N 6.534 126.916 120.400 -0.029 0.000 2.482 47 K HA 0.517 4.835 4.320 -0.003 0.000 0.251 47 K C -2.893 173.693 176.600 -0.023 0.000 0.936 47 K CA -1.953 54.310 56.287 -0.039 0.000 0.791 47 K CB 2.448 34.906 32.500 -0.071 0.000 1.213 47 K HN 0.346 nan 8.250 nan 0.000 0.428 48 P HA 0.066 nan 4.420 nan 0.000 0.266 48 P C 0.407 177.708 177.300 0.002 0.000 1.195 48 P CA 0.868 63.966 63.100 -0.003 0.000 0.768 48 P CB 0.654 32.351 31.700 -0.005 0.000 0.838 49 G N 1.620 110.436 108.800 0.027 0.000 2.176 49 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.253 49 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.253 49 G C 0.002 174.960 174.900 0.097 0.000 0.979 49 G CA -0.204 44.928 45.100 0.054 0.000 0.641 49 G HN 0.509 nan 8.290 nan 0.000 0.530 50 I N 0.501 121.117 120.570 0.076 0.000 2.465 50 I HA 0.393 4.561 4.170 -0.003 0.000 0.291 50 I C 0.092 176.275 176.117 0.110 0.000 1.014 50 I CA -0.915 60.462 61.300 0.128 0.000 1.093 50 I CB 2.099 40.132 38.000 0.054 0.000 1.267 50 I HN 0.026 nan 8.210 nan 0.000 0.431 51 K N 6.676 127.159 120.400 0.138 0.000 2.253 51 K HA 0.519 4.837 4.320 -0.003 0.000 0.277 51 K C -1.545 175.126 176.600 0.119 0.000 1.053 51 K CA -0.531 55.818 56.287 0.103 0.000 0.892 51 K CB 1.193 33.745 32.500 0.086 0.000 1.102 51 K HN 0.460 nan 8.250 nan 0.000 0.469 52 L N 4.307 125.587 121.223 0.095 0.000 2.346 52 L HA 0.533 4.871 4.340 -0.003 0.000 0.276 52 L C -1.632 175.294 176.870 0.093 0.000 1.006 52 L CA -0.280 54.626 54.840 0.109 0.000 0.817 52 L CB 1.758 43.861 42.059 0.075 0.000 1.272 52 L HN 0.626 nan 8.230 nan 0.000 0.421 53 N N 3.400 122.170 118.700 0.116 0.000 2.430 53 N HA 0.448 5.187 4.740 -0.003 0.000 0.290 53 N C -1.646 173.934 175.510 0.117 0.000 1.063 53 N CA -0.261 52.845 53.050 0.093 0.000 0.883 53 N CB 1.748 40.278 38.487 0.072 0.000 1.465 53 N HN 0.556 nan 8.380 nan 0.000 0.493 54 c N 1.768 120.426 118.600 0.097 0.000 2.382 54 c HA 0.808 5.377 4.570 -0.003 0.000 0.327 54 c C 0.619 174.753 174.090 0.073 0.000 1.250 54 c CA -0.891 55.502 56.329 0.107 0.000 1.707 54 c CB -0.567 41.997 42.510 0.091 0.000 2.272 54 c HN 0.855 nan 8.230 nan 0.000 0.506 55 c N 1.153 119.795 118.600 0.071 0.000 3.080 55 c HA 0.894 5.462 4.570 -0.003 0.000 0.307 55 c C 0.756 174.872 174.090 0.043 0.000 1.311 55 c CA -0.329 56.030 56.329 0.049 0.000 1.533 55 c CB 1.039 43.576 42.510 0.045 0.000 1.970 55 c HN 0.907 nan 8.230 nan 0.000 0.467 56 T N -2.366 112.206 114.554 0.031 0.000 3.200 56 T HA 0.396 4.745 4.350 -0.003 0.000 0.284 56 T C 0.213 174.923 174.700 0.016 0.000 1.009 56 T CA 0.465 62.579 62.100 0.024 0.000 0.907 56 T CB -0.704 68.177 68.868 0.021 0.000 1.120 56 T HN 1.268 nan 8.240 nan 0.000 0.534 57 T N -1.206 113.356 114.554 0.015 0.000 2.908 57 T HA 0.532 4.881 4.350 -0.003 0.000 0.290 57 T C -0.899 173.800 174.700 -0.003 0.000 1.034 57 T CA -0.778 61.326 62.100 0.007 0.000 1.010 57 T CB 1.393 70.266 68.868 0.009 0.000 1.068 57 T HN -0.045 nan 8.240 nan 0.000 0.481 58 D N 1.891 122.282 120.400 -0.015 0.000 2.658 58 D HA 0.046 4.685 4.640 -0.003 0.000 0.230 58 D C 0.596 176.866 176.300 -0.050 0.000 1.118 58 D CA 0.960 54.935 54.000 -0.041 0.000 0.848 58 D CB 0.210 40.985 40.800 -0.041 0.000 1.160 58 D HN 0.753 nan 8.370 nan 0.000 0.497 59 K N 0.389 120.721 120.400 -0.114 0.000 3.088 59 K HA -0.251 4.068 4.320 -0.003 0.000 0.273 59 K C 1.188 177.846 176.600 0.098 0.000 1.111 59 K CA 0.817 57.009 56.287 -0.159 0.000 0.803 59 K CB -2.227 30.158 32.500 -0.193 0.000 1.226 59 K HN 0.687 nan 8.250 nan 0.000 0.485 60 c N -0.205 118.433 118.600 0.063 0.000 2.500 60 c HA 0.042 4.610 4.570 -0.003 0.000 0.273 60 c C 1.361 175.505 174.090 0.089 0.000 1.428 60 c CA 0.331 56.703 56.329 0.071 0.000 1.766 60 c CB -0.778 41.757 42.510 0.042 0.000 1.817 60 c HN 0.567 nan 8.230 nan 0.000 0.543 61 N N 1.955 120.730 118.700 0.126 0.000 2.380 61 N HA 0.058 4.796 4.740 -0.003 0.000 0.255 61 N C -0.644 174.896 175.510 0.049 0.000 1.158 61 N CA -0.320 52.775 53.050 0.075 0.000 0.878 61 N CB -1.030 37.476 38.487 0.032 0.000 1.138 61 N HN 0.680 nan 8.380 nan 0.000 0.509 62 N N 0.000 118.749 118.700 0.081 0.000 0.000 62 N HA 0.000 4.738 4.740 -0.003 0.000 0.000 62 N CA 0.000 52.985 53.050 -0.108 0.000 0.000 62 N CB 0.000 38.360 38.487 -0.212 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000