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 3lt6_1_C DATA FIRST_RESID -4 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKXHQLENRL DKLEKRLLKL DATA SEQUENCE LASSAALNS 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.329 175.328 0.002 0.000 0.993 -4 H CA 0.000 56.049 56.048 0.002 0.000 1.023 -4 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 -3 T N 2.405 117.038 114.554 0.132 0.000 2.812 -3 T HA -0.013 4.337 4.350 -0.000 0.000 0.264 -3 T C 1.919 176.644 174.700 0.043 0.000 1.042 -3 T CA 1.112 63.253 62.100 0.068 0.000 1.140 -3 T CB -0.083 68.813 68.868 0.047 0.000 0.870 -3 T HN 0.111 nan 8.240 nan 0.000 0.445 -2 L N 0.974 122.216 121.223 0.033 0.000 1.989 -2 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 -2 L C 2.644 179.531 176.870 0.028 0.000 1.071 -2 L CA 1.821 56.674 54.840 0.022 0.000 0.749 -2 L CB -0.414 41.651 42.059 0.009 0.000 0.890 -2 L HN 0.242 nan 8.230 nan 0.000 0.431 -1 K N -1.041 119.374 120.400 0.026 0.000 2.063 -1 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 -1 K C 1.843 178.472 176.600 0.049 0.000 1.048 -1 K CA 2.047 58.353 56.287 0.031 0.000 0.928 -1 K CB -0.015 32.499 32.500 0.024 0.000 0.713 -1 K HN 0.305 nan 8.250 nan 0.000 0.442 0 T N 0.564 115.152 114.554 0.057 0.000 2.746 0 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 0 T C 1.816 176.564 174.700 0.081 0.000 1.039 0 T CA 1.270 63.408 62.100 0.063 0.000 1.142 0 T CB -0.273 68.624 68.868 0.047 0.000 0.866 0 T HN 0.414 nan 8.240 nan 0.000 0.444 1 A N 2.384 125.242 122.820 0.063 0.000 1.877 1 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 1 A C 2.241 179.895 177.584 0.117 0.000 1.186 1 A CA 1.704 53.791 52.037 0.083 0.000 0.620 1 A CB -0.715 18.314 19.000 0.048 0.000 0.822 1 A HN 0.391 nan 8.150 nan 0.000 0.443 2 N N 0.661 119.407 118.700 0.075 0.000 2.120 2 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 2 N C 2.057 177.605 175.510 0.063 0.000 1.024 2 N CA 1.935 55.021 53.050 0.061 0.000 0.852 2 N CB -0.551 37.959 38.487 0.037 0.000 1.003 2 N HN 0.638 nan 8.380 nan 0.000 0.424 3 S N -0.194 115.548 115.700 0.069 0.000 2.368 3 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 3 S C 2.041 176.690 174.600 0.082 0.000 1.030 3 S CA 0.707 58.944 58.200 0.062 0.000 0.999 3 S CB -0.943 62.291 63.200 0.058 0.000 0.844 3 S HN 0.445 nan 8.310 nan 0.000 0.459 4 Y N 3.174 123.477 120.300 0.006 0.000 2.128 4 Y HA -0.178 4.372 4.550 -0.001 0.000 0.284 4 Y C 2.575 178.477 175.900 0.003 0.000 1.154 4 Y CA 1.974 60.077 58.100 0.005 0.000 1.149 4 Y CB -1.131 37.333 38.460 0.005 0.000 0.976 4 Y HN 0.271 nan 8.280 nan 0.000 0.505 5 T N 0.476 115.073 114.554 0.072 0.000 2.607 5 T HA -0.240 4.109 4.350 -0.000 0.000 0.267 5 T C 1.389 176.045 174.700 -0.073 0.000 1.049 5 T CA 1.762 63.855 62.100 -0.012 0.000 1.162 5 T CB -0.561 68.335 68.868 0.047 0.000 0.863 5 T HN 0.394 nan 8.240 nan 0.000 0.424 6 D N 0.690 121.067 120.400 -0.038 0.000 2.133 6 D HA -0.097 4.542 4.640 -0.000 0.000 0.192 6 D C 2.267 178.521 176.300 -0.075 0.000 1.001 6 D CA 0.978 54.953 54.000 -0.042 0.000 0.844 6 D CB -0.642 40.147 40.800 -0.018 0.000 0.944 6 D HN 0.271 nan 8.370 nan 0.000 0.447 7 V N 0.996 120.844 119.914 -0.109 0.000 2.379 7 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 7 V C 2.732 178.724 176.094 -0.171 0.000 1.044 7 V CA 2.062 64.289 62.300 -0.121 0.000 1.036 7 V CB -1.115 30.638 31.823 -0.117 0.000 0.664 7 V HN 0.352 nan 8.190 nan 0.000 0.453 8 T N -1.361 113.018 114.554 -0.292 0.000 2.777 8 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 8 T C 1.881 176.488 174.700 -0.155 0.000 1.040 8 T CA 1.614 63.547 62.100 -0.279 0.000 1.141 8 T CB -0.671 67.918 68.868 -0.465 0.000 0.868 8 T HN 0.199 nan 8.240 nan 0.000 0.444 9 V N 2.002 121.840 119.914 -0.126 0.000 2.287 9 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 9 V C 3.101 179.159 176.094 -0.060 0.000 1.053 9 V CA 2.197 64.453 62.300 -0.073 0.000 1.027 9 V CB -1.126 30.666 31.823 -0.052 0.000 0.646 9 V HN 0.694 nan 8.190 nan 0.000 0.447 10 S N 0.107 115.769 115.700 -0.063 0.000 2.399 10 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 10 S C 1.840 176.414 174.600 -0.044 0.000 1.022 10 S CA 1.700 59.872 58.200 -0.046 0.000 0.983 10 S CB -0.451 62.724 63.200 -0.041 0.000 0.803 10 S HN 0.661 nan 8.310 nan 0.000 0.480 11 N N 1.063 119.728 118.700 -0.057 0.000 2.216 11 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 11 N C 1.944 177.430 175.510 -0.040 0.000 1.017 11 N CA 1.230 54.252 53.050 -0.048 0.000 0.861 11 N CB -0.877 37.575 38.487 -0.059 0.000 0.986 11 N HN 0.490 nan 8.380 nan 0.000 0.428 12 S N 0.257 115.930 115.700 -0.046 0.000 2.356 12 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 12 S C 1.793 176.378 174.600 -0.026 0.000 1.032 12 S CA 1.835 60.014 58.200 -0.035 0.000 1.005 12 S CB -0.527 62.650 63.200 -0.038 0.000 0.867 12 S HN 0.351 nan 8.310 nan 0.000 0.449 13 T N 2.645 117.184 114.554 -0.026 0.000 2.665 13 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 13 T C 1.795 176.485 174.700 -0.016 0.000 1.035 13 T CA 1.725 63.813 62.100 -0.019 0.000 1.151 13 T CB -0.380 68.477 68.868 -0.019 0.000 0.862 13 T HN 0.549 nan 8.240 nan 0.000 0.438 14 K N 1.074 121.464 120.400 -0.017 0.000 2.057 14 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 14 K C 2.421 179.015 176.600 -0.010 0.000 1.049 14 K CA 1.141 57.420 56.287 -0.012 0.000 0.931 14 K CB -0.187 32.305 32.500 -0.013 0.000 0.714 14 K HN 0.286 nan 8.250 nan 0.000 0.440 15 K N 1.200 121.592 120.400 -0.013 0.000 2.026 15 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 15 K C 2.271 178.865 176.600 -0.009 0.000 1.048 15 K CA 1.242 57.523 56.287 -0.011 0.000 0.929 15 K CB -0.166 32.326 32.500 -0.014 0.000 0.713 15 K HN 0.138 nan 8.250 nan 0.000 0.439 16 A N 1.404 124.217 122.820 -0.012 0.000 1.873 16 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 16 A C 2.132 179.712 177.584 -0.005 0.000 1.193 16 A CA 1.937 53.967 52.037 -0.012 0.000 0.629 16 A CB -0.730 18.260 19.000 -0.015 0.000 0.826 16 A HN 0.385 nan 8.150 nan 0.000 0.447 17 I N -1.443 119.125 120.570 -0.003 0.000 2.315 17 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 17 I C 2.710 178.833 176.117 0.009 0.000 1.117 17 I CA 1.402 62.704 61.300 0.004 0.000 1.404 17 I CB -0.306 37.695 38.000 0.002 0.000 1.071 17 I HN 0.355 nan 8.210 nan 0.000 0.419 18 R N 1.088 121.591 120.500 0.006 0.000 2.082 18 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 18 R C 2.195 178.505 176.300 0.016 0.000 1.136 18 R CA 1.978 58.083 56.100 0.009 0.000 0.935 18 R CB -0.155 30.147 30.300 0.004 0.000 0.842 18 R HN 0.394 nan 8.270 nan 0.000 0.430 19 E N -0.471 119.737 120.200 0.014 0.000 2.106 19 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 19 E C 2.104 178.731 176.600 0.045 0.000 0.984 19 E CA 1.384 57.796 56.400 0.021 0.000 0.806 19 E CB 0.018 29.720 29.700 0.004 0.000 0.750 19 E HN 0.283 nan 8.360 nan 0.000 0.458 20 S N 1.173 116.893 115.700 0.034 0.000 2.371 20 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 20 S C 1.652 176.311 174.600 0.098 0.000 1.029 20 S CA 0.777 59.013 58.200 0.060 0.000 0.978 20 S CB -0.159 63.057 63.200 0.025 0.000 0.833 20 S HN 0.221 nan 8.310 nan 0.000 0.466 21 N N 1.435 120.169 118.700 0.057 0.000 2.364 21 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 21 N C 1.641 177.175 175.510 0.041 0.000 1.022 21 N CA 0.612 53.690 53.050 0.046 0.000 0.883 21 N CB -0.301 38.200 38.487 0.025 0.000 0.965 21 N HN 0.547 nan 8.380 nan 0.000 0.438 22 Q N -0.819 119.013 119.800 0.052 0.000 2.137 22 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 22 Q C 1.776 177.812 176.000 0.061 0.000 0.960 22 Q CA 0.689 56.511 55.803 0.032 0.000 0.847 22 Q CB -0.070 28.686 28.738 0.030 0.000 0.915 22 Q HN 0.424 nan 8.270 nan 0.000 0.448 23 Y N 1.046 121.345 120.300 -0.002 0.000 2.145 23 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 23 Y C 2.211 178.135 175.900 0.040 0.000 1.145 23 Y CA 2.191 60.314 58.100 0.038 0.000 1.148 23 Y CB -0.517 37.959 38.460 0.027 0.000 0.981 23 Y HN 0.072 nan 8.280 nan 0.000 0.507 24 T N 0.406 115.005 114.554 0.075 0.000 2.653 24 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 24 T C 1.354 175.970 174.700 -0.140 0.000 1.035 24 T CA 1.849 63.931 62.100 -0.030 0.000 1.154 24 T CB -0.443 68.443 68.868 0.031 0.000 0.862 24 T HN 0.388 nan 8.240 nan 0.000 0.441 25 D N -0.382 119.932 120.400 -0.145 0.000 2.144 25 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 25 D C 1.874 177.861 176.300 -0.522 0.000 0.978 25 D CA 1.076 54.910 54.000 -0.277 0.000 0.833 25 D CB -0.450 40.222 40.800 -0.213 0.000 0.961 25 D HN 0.533 nan 8.370 nan 0.000 0.470 26 H N 1.342 120.141 119.070 -0.451 0.000 2.321 26 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 26 H C 0.540 175.670 175.328 -0.330 0.000 1.087 26 H CA 1.206 57.006 56.048 -0.414 0.000 1.319 26 H CB 0.140 29.706 29.762 -0.325 0.000 1.379 26 H HN -0.148 nan 8.280 nan 0.000 0.501 30 Q N 1.193 120.959 119.800 -0.056 0.000 2.083 30 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 30 Q C 1.933 177.895 176.000 -0.063 0.000 0.969 30 Q CA 1.360 57.105 55.803 -0.096 0.000 0.838 30 Q CB 0.383 29.000 28.738 -0.201 0.000 0.900 30 Q HN 0.368 nan 8.270 nan 0.000 0.436 31 L N 0.550 121.734 121.223 -0.065 0.000 2.109 31 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 31 L C 2.325 179.180 176.870 -0.025 0.000 1.086 31 L CA 0.673 55.488 54.840 -0.043 0.000 0.760 31 L CB -0.205 41.827 42.059 -0.045 0.000 0.910 31 L HN 0.155 nan 8.230 nan 0.000 0.437 32 E N 0.155 120.347 120.200 -0.014 0.000 2.070 32 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 32 E C 1.834 178.419 176.600 -0.025 0.000 1.004 32 E CA 1.694 58.085 56.400 -0.015 0.000 0.805 32 E CB -0.484 29.210 29.700 -0.009 0.000 0.744 32 E HN 0.457 nan 8.360 nan 0.000 0.451 33 N N 0.941 119.625 118.700 -0.027 0.000 2.104 33 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 33 N C 1.876 177.372 175.510 -0.023 0.000 1.024 33 N CA 1.663 54.696 53.050 -0.028 0.000 0.853 33 N CB -0.092 38.379 38.487 -0.026 0.000 1.008 33 N HN 0.031 nan 8.380 nan 0.000 0.424 34 R N -0.148 120.339 120.500 -0.022 0.000 2.081 34 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 34 R C 2.100 178.391 176.300 -0.016 0.000 1.131 34 R CA 1.145 57.234 56.100 -0.019 0.000 0.960 34 R CB -0.252 30.035 30.300 -0.021 0.000 0.856 34 R HN 0.287 nan 8.270 nan 0.000 0.436 35 L N 0.474 121.687 121.223 -0.017 0.000 2.093 35 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 35 L C 1.854 178.715 176.870 -0.014 0.000 1.085 35 L CA 1.142 55.974 54.840 -0.014 0.000 0.755 35 L CB -0.463 41.588 42.059 -0.013 0.000 0.904 35 L HN 0.231 nan 8.230 nan 0.000 0.435 36 D N 0.371 120.761 120.400 -0.017 0.000 2.104 36 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 36 D C 2.206 178.498 176.300 -0.015 0.000 0.994 36 D CA 1.308 55.298 54.000 -0.018 0.000 0.830 36 D CB -0.037 40.749 40.800 -0.023 0.000 0.959 36 D HN 0.254 nan 8.370 nan 0.000 0.452 37 K N 0.005 120.397 120.400 -0.014 0.000 2.025 37 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 37 K C 2.189 178.783 176.600 -0.010 0.000 1.049 37 K CA 0.328 56.608 56.287 -0.012 0.000 0.933 37 K CB -0.378 32.115 32.500 -0.011 0.000 0.714 37 K HN 0.027 nan 8.250 nan 0.000 0.438 38 L N 2.105 123.322 121.223 -0.010 0.000 2.010 38 L HA -0.301 4.039 4.340 -0.000 0.000 0.219 38 L C 2.385 179.251 176.870 -0.008 0.000 1.077 38 L CA 1.969 56.804 54.840 -0.008 0.000 0.773 38 L CB -0.375 41.679 42.059 -0.008 0.000 0.892 38 L HN 0.252 nan 8.230 nan 0.000 0.436 39 E N -0.723 119.472 120.200 -0.009 0.000 2.110 39 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 39 E C 2.285 178.880 176.600 -0.008 0.000 0.988 39 E CA 1.366 57.761 56.400 -0.008 0.000 0.804 39 E CB -0.151 29.544 29.700 -0.009 0.000 0.745 39 E HN 0.526 nan 8.360 nan 0.000 0.458 40 K N 0.341 120.736 120.400 -0.008 0.000 2.057 40 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 40 K C 2.299 178.895 176.600 -0.006 0.000 1.049 40 K CA 1.305 57.588 56.287 -0.008 0.000 0.931 40 K CB 0.038 32.533 32.500 -0.008 0.000 0.714 40 K HN 0.014 nan 8.250 nan 0.000 0.440 41 R N 0.260 120.756 120.500 -0.006 0.000 2.073 41 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 41 R C 2.356 178.653 176.300 -0.005 0.000 1.134 41 R CA 1.366 57.463 56.100 -0.005 0.000 0.952 41 R CB -0.397 29.900 30.300 -0.005 0.000 0.850 41 R HN 0.168 nan 8.270 nan 0.000 0.433 42 L N 1.097 122.317 121.223 -0.005 0.000 2.042 42 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 42 L C 1.850 178.717 176.870 -0.004 0.000 1.076 42 L CA 1.676 56.513 54.840 -0.005 0.000 0.749 42 L CB -0.394 41.663 42.059 -0.005 0.000 0.893 42 L HN 0.164 nan 8.230 nan 0.000 0.432 43 L N -0.547 120.673 121.223 -0.005 0.000 2.079 43 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 43 L C 2.642 179.510 176.870 -0.004 0.000 1.081 43 L CA 1.713 56.550 54.840 -0.005 0.000 0.752 43 L CB -0.586 41.470 42.059 -0.005 0.000 0.896 43 L HN 0.329 nan 8.230 nan 0.000 0.433 44 K N 0.327 120.725 120.400 -0.004 0.000 2.002 44 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 44 K C 2.110 178.708 176.600 -0.003 0.000 1.048 44 K CA 1.527 57.812 56.287 -0.004 0.000 0.930 44 K CB -0.214 32.284 32.500 -0.004 0.000 0.714 44 K HN 0.065 nan 8.250 nan 0.000 0.438 45 L N 1.379 122.600 121.223 -0.003 0.000 2.042 45 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 45 L C 1.934 178.803 176.870 -0.003 0.000 1.076 45 L CA 1.495 56.333 54.840 -0.003 0.000 0.749 45 L CB -0.465 41.592 42.059 -0.003 0.000 0.893 45 L HN 0.297 nan 8.230 nan 0.000 0.432 46 L N -0.631 120.590 121.223 -0.003 0.000 1.997 46 L HA -0.326 4.014 4.340 -0.000 0.000 0.216 46 L C 2.605 179.474 176.870 -0.003 0.000 1.074 46 L CA 1.818 56.656 54.840 -0.003 0.000 0.763 46 L CB -0.748 41.309 42.059 -0.003 0.000 0.890 46 L HN 0.472 nan 8.230 nan 0.000 0.434 47 A N -1.698 121.121 122.820 -0.003 0.000 1.930 47 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 47 A C 2.463 180.046 177.584 -0.002 0.000 1.175 47 A CA 1.857 53.893 52.037 -0.003 0.000 0.627 47 A CB -0.660 18.338 19.000 -0.003 0.000 0.815 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 S N -0.605 115.094 115.700 -0.002 0.000 2.382 48 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 48 S C 2.335 176.934 174.600 -0.002 0.000 1.027 48 S CA 1.983 60.181 58.200 -0.002 0.000 0.991 48 S CB -0.421 62.778 63.200 -0.002 0.000 0.823 48 S HN 0.633 nan 8.310 nan 0.000 0.469 49 S N 0.533 116.232 115.700 -0.002 0.000 2.368 49 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 49 S C 2.049 176.648 174.600 -0.002 0.000 1.029 49 S CA 1.326 59.525 58.200 -0.002 0.000 0.988 49 S CB -0.679 62.520 63.200 -0.002 0.000 0.838 49 S HN 0.675 nan 8.310 nan 0.000 0.462 50 A N 0.831 123.650 122.820 -0.002 0.000 2.015 50 A HA 0.330 4.649 4.320 -0.000 0.000 0.219 50 A C 2.325 179.908 177.584 -0.002 0.000 1.163 50 A CA 1.571 53.607 52.037 -0.002 0.000 0.646 50 A CB -0.993 18.006 19.000 -0.002 0.000 0.806 50 A HN 0.704 nan 8.150 nan 0.000 0.448 51 A N -0.462 122.357 122.820 -0.002 0.000 1.930 51 A HA 0.101 4.420 4.320 -0.000 0.000 0.215 51 A C 1.937 179.520 177.584 -0.001 0.000 1.176 51 A CA 1.018 53.054 52.037 -0.002 0.000 0.632 51 A CB -0.525 18.474 19.000 -0.002 0.000 0.819 51 A HN 0.437 nan 8.150 nan 0.000 0.445 52 L N 0.474 121.696 121.223 -0.001 0.000 2.651 52 L HA -0.114 4.226 4.340 -0.000 0.000 0.236 52 L C -0.309 176.560 176.870 -0.001 0.000 1.173 52 L CA 0.541 55.380 54.840 -0.001 0.000 0.843 52 L CB -0.408 41.650 42.059 -0.001 0.000 0.964 52 L HN 0.491 nan 8.230 nan 0.000 0.454 53 N N -0.389 118.310 118.700 -0.001 0.000 2.483 53 N HA 0.224 4.964 4.740 -0.000 0.000 0.267 53 N C 0.040 175.549 175.510 -0.001 0.000 0.998 53 N CA 0.193 53.242 53.050 -0.001 0.000 0.918 53 N CB 1.480 39.966 38.487 -0.001 0.000 1.215 53 N HN 0.093 nan 8.380 nan 0.000 0.500 54 S N 0.000 115.699 115.700 -0.001 0.000 0.000 54 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 54 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 54 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 54 S HN 0.000 nan 8.310 nan 0.000 0.000