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 2qmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 Q N 2.673 122.400 119.800 -0.122 0.000 2.286 2 Q HA 0.395 4.731 4.340 -0.006 0.000 0.257 2 Q C -1.862 174.013 176.000 -0.209 0.000 0.941 2 Q CA 0.124 55.901 55.803 -0.044 0.000 0.912 2 Q CB 1.100 29.833 28.738 -0.008 0.000 1.192 2 Q HN 0.507 nan 8.270 nan 0.000 0.410 3 Y N 0.758 121.194 120.300 0.227 0.000 2.485 3 Y HA 0.407 4.953 4.550 -0.007 0.000 0.345 3 Y C -0.014 176.188 175.900 0.503 0.000 0.998 3 Y CA -0.819 57.523 58.100 0.403 0.000 1.059 3 Y CB 1.933 40.711 38.460 0.530 0.000 1.234 3 Y HN 0.412 nan 8.280 nan 0.000 0.461 4 K N 2.380 123.139 120.400 0.599 0.000 2.259 4 K HA 0.675 4.991 4.320 -0.006 0.000 0.252 4 K C -2.032 174.637 176.600 0.115 0.000 0.936 4 K CA -0.923 55.554 56.287 0.317 0.000 0.810 4 K CB 1.531 34.131 32.500 0.168 0.000 1.143 4 K HN 0.622 nan 8.250 nan 0.000 0.427 5 L N 5.633 126.644 121.223 -0.354 0.000 2.333 5 L HA 0.498 4.834 4.340 -0.006 0.000 0.280 5 L C -1.278 175.455 176.870 -0.229 0.000 1.004 5 L CA -0.354 54.177 54.840 -0.515 0.000 0.820 5 L CB 1.299 42.601 42.059 -1.261 0.000 1.247 5 L HN 0.597 nan 8.230 nan 0.000 0.416 6 I N 6.227 126.724 120.570 -0.121 0.000 2.315 6 I HA 0.283 4.449 4.170 -0.006 0.000 0.291 6 I C -0.629 175.412 176.117 -0.127 0.000 1.006 6 I CA -0.447 60.798 61.300 -0.092 0.000 1.265 6 I CB 1.090 39.058 38.000 -0.053 0.000 1.387 6 I HN 0.467 nan 8.210 nan 0.000 0.475 7 L N 6.809 127.972 121.223 -0.099 0.000 2.264 7 L HA 0.342 4.678 4.340 -0.006 0.000 0.289 7 L C 0.227 177.047 176.870 -0.084 0.000 1.044 7 L CA -0.109 54.674 54.840 -0.095 0.000 0.807 7 L CB 0.618 42.665 42.059 -0.020 0.000 1.192 7 L HN 0.532 nan 8.230 nan 0.000 0.425 8 N N 2.380 121.013 118.700 -0.112 0.000 2.679 8 N HA 0.249 4.985 4.740 -0.006 0.000 0.302 8 N C -0.056 175.401 175.510 -0.089 0.000 1.941 8 N CA -0.238 52.761 53.050 -0.085 0.000 0.875 8 N CB 0.917 39.356 38.487 -0.081 0.000 1.278 8 N HN 0.659 nan 8.380 nan 0.000 0.490 9 G N 0.344 109.097 108.800 -0.078 0.000 2.616 9 G HA2 0.125 4.082 3.960 -0.006 0.000 0.268 9 G HA3 0.125 4.082 3.960 -0.006 0.000 0.268 9 G C 0.837 175.709 174.900 -0.046 0.000 1.213 9 G CA -0.356 44.704 45.100 -0.067 0.000 0.926 9 G HN 0.336 nan 8.290 nan 0.000 0.523 10 K N -1.204 119.173 120.400 -0.038 0.000 2.063 10 K HA -0.087 4.230 4.320 -0.006 0.000 0.208 10 K C 2.125 178.711 176.600 -0.023 0.000 1.048 10 K CA 1.884 58.155 56.287 -0.028 0.000 0.928 10 K CB -0.045 32.441 32.500 -0.023 0.000 0.713 10 K HN 0.457 nan 8.250 nan 0.000 0.442 11 T N -0.549 113.991 114.554 -0.024 0.000 2.954 11 T HA 0.204 4.551 4.350 -0.006 0.000 0.252 11 T C -0.229 174.461 174.700 -0.017 0.000 0.983 11 T CA -0.292 61.797 62.100 -0.019 0.000 0.941 11 T CB 0.469 69.327 68.868 -0.017 0.000 1.141 11 T HN -0.034 nan 8.240 nan 0.000 0.500 12 L N 3.046 124.255 121.223 -0.023 0.000 2.257 12 L HA 0.557 4.893 4.340 -0.006 0.000 0.290 12 L C -0.847 176.016 176.870 -0.011 0.000 1.044 12 L CA -0.200 54.633 54.840 -0.013 0.000 0.810 12 L CB 0.757 42.803 42.059 -0.022 0.000 1.193 12 L HN 0.080 nan 8.230 nan 0.000 0.425 13 K N 3.042 123.441 120.400 -0.001 0.000 2.443 13 K HA 0.865 5.181 4.320 -0.006 0.000 0.251 13 K C -0.275 176.327 176.600 0.004 0.000 0.972 13 K CA -0.462 55.819 56.287 -0.009 0.000 0.833 13 K CB 2.467 34.958 32.500 -0.015 0.000 1.317 13 K HN 0.757 nan 8.250 nan 0.000 0.441 14 G N 0.933 109.728 108.800 -0.008 0.000 2.236 14 G HA2 -0.045 3.912 3.960 -0.006 0.000 0.231 14 G HA3 -0.045 3.912 3.960 -0.006 0.000 0.231 14 G C -1.658 173.230 174.900 -0.020 0.000 1.334 14 G CA -0.812 44.285 45.100 -0.006 0.000 1.137 14 G HN 0.513 nan 8.290 nan 0.000 0.482 15 E N -0.844 119.344 120.200 -0.020 0.000 2.366 15 E HA 0.680 5.026 4.350 -0.006 0.000 0.278 15 E C -1.316 175.254 176.600 -0.051 0.000 0.923 15 E CA -0.718 55.656 56.400 -0.043 0.000 0.761 15 E CB 2.523 32.209 29.700 -0.025 0.000 1.231 15 E HN 0.539 nan 8.360 nan 0.000 0.443 16 T N 0.645 115.143 114.554 -0.095 0.000 2.883 16 T HA 0.586 4.933 4.350 -0.006 0.000 0.301 16 T C -0.793 173.919 174.700 0.020 0.000 1.158 16 T CA -0.909 61.149 62.100 -0.071 0.000 1.007 16 T CB 1.824 70.578 68.868 -0.191 0.000 1.186 16 T HN 0.606 nan 8.240 nan 0.000 0.499 17 T N -1.503 113.123 114.554 0.120 0.000 2.916 17 T HA 0.832 5.178 4.350 -0.006 0.000 0.292 17 T C -0.685 174.173 174.700 0.263 0.000 1.055 17 T CA -0.771 61.482 62.100 0.255 0.000 1.009 17 T CB 2.127 71.088 68.868 0.155 0.000 1.118 17 T HN 0.608 nan 8.240 nan 0.000 0.497 18 T N 0.763 115.491 114.554 0.289 0.000 2.916 18 T HA 0.465 4.812 4.350 -0.006 0.000 0.305 18 T C -1.615 173.152 174.700 0.111 0.000 1.119 18 T CA -0.652 61.491 62.100 0.071 0.000 1.008 18 T CB 1.635 70.371 68.868 -0.219 0.000 1.129 18 T HN 0.652 nan 8.240 nan 0.000 0.480 19 E N 1.901 122.136 120.200 0.059 0.000 2.146 19 E HA 0.656 5.002 4.350 -0.006 0.000 0.282 19 E C -0.543 176.097 176.600 0.067 0.000 0.989 19 E CA -0.411 56.039 56.400 0.083 0.000 0.799 19 E CB 1.467 31.195 29.700 0.046 0.000 1.088 19 E HN 0.733 nan 8.360 nan 0.000 0.397 20 A N 1.737 124.653 122.820 0.160 0.000 2.556 20 A HA 0.449 4.766 4.320 -0.006 0.000 0.294 20 A C 0.818 178.490 177.584 0.146 0.000 1.091 20 A CA -0.552 51.529 52.037 0.075 0.000 0.704 20 A CB 0.905 19.852 19.000 -0.088 0.000 1.300 20 A HN 0.333 nan 8.150 nan 0.000 0.406 21 V N -1.640 118.303 119.914 0.048 0.000 2.667 21 V HA 0.217 4.333 4.120 -0.006 0.000 0.252 21 V C 0.271 176.423 176.094 0.097 0.000 1.065 21 V CA 1.914 64.252 62.300 0.064 0.000 1.083 21 V CB -1.431 30.402 31.823 0.017 0.000 0.692 21 V HN 1.003 nan 8.190 nan 0.000 0.468 22 D N -2.877 117.547 120.400 0.040 0.000 2.671 22 D HA 0.600 5.237 4.640 -0.006 0.000 0.273 22 D C 0.498 176.624 176.300 -0.290 0.000 1.264 22 D CA -0.039 53.975 54.000 0.023 0.000 0.788 22 D CB 1.080 41.883 40.800 0.004 0.000 1.324 22 D HN 0.105 nan 8.370 nan 0.000 0.424 23 A N 0.103 122.773 122.820 -0.249 0.000 1.969 23 A HA 0.263 4.579 4.320 -0.006 0.000 0.218 23 A C 2.085 179.461 177.584 -0.348 0.000 1.169 23 A CA 2.133 53.862 52.037 -0.513 0.000 0.635 23 A CB -1.140 17.692 19.000 -0.280 0.000 0.810 23 A HN 0.780 nan 8.150 nan 0.000 0.445 24 A N -0.859 121.827 122.820 -0.223 0.000 1.933 24 A HA -0.070 4.246 4.320 -0.006 0.000 0.218 24 A C 2.277 179.726 177.584 -0.225 0.000 1.175 24 A CA 2.234 54.161 52.037 -0.182 0.000 0.628 24 A CB -1.071 17.857 19.000 -0.119 0.000 0.814 24 A HN 0.416 nan 8.150 nan 0.000 0.444 25 T N 0.105 114.513 114.554 -0.244 0.000 2.812 25 T HA 0.073 4.420 4.350 -0.006 0.000 0.264 25 T C 2.254 176.730 174.700 -0.375 0.000 1.042 25 T CA 1.316 63.265 62.100 -0.252 0.000 1.140 25 T CB -0.400 68.355 68.868 -0.189 0.000 0.870 25 T HN 0.572 nan 8.240 nan 0.000 0.445 26 A N 1.524 124.033 122.820 -0.518 0.000 1.940 26 A HA -0.165 4.152 4.320 -0.006 0.000 0.219 26 A C 2.208 179.294 177.584 -0.829 0.000 1.176 26 A CA 1.919 53.511 52.037 -0.742 0.000 0.631 26 A CB -0.635 17.855 19.000 -0.849 0.000 0.814 26 A HN 0.614 nan 8.150 nan 0.000 0.446 27 E N 0.063 119.885 120.200 -0.629 0.000 2.085 27 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 27 E C 1.937 178.260 176.600 -0.463 0.000 0.994 27 E CA 1.642 57.668 56.400 -0.624 0.000 0.801 27 E CB -0.121 29.418 29.700 -0.267 0.000 0.743 27 E HN 0.659 nan 8.360 nan 0.000 0.453 28 K N -0.031 120.156 120.400 -0.355 0.000 2.026 28 K HA -0.117 4.199 4.320 -0.006 0.000 0.208 28 K C 2.202 178.662 176.600 -0.233 0.000 1.048 28 K CA 1.380 57.511 56.287 -0.259 0.000 0.929 28 K CB -0.077 32.303 32.500 -0.200 0.000 0.713 28 K HN 0.024 nan 8.250 nan 0.000 0.439 29 V N 0.953 120.679 119.914 -0.313 0.000 2.287 29 V HA -0.248 3.868 4.120 -0.006 0.000 0.248 29 V C 2.073 178.099 176.094 -0.113 0.000 1.053 29 V CA 1.776 63.914 62.300 -0.269 0.000 1.027 29 V CB -0.515 31.040 31.823 -0.447 0.000 0.646 29 V HN 0.152 nan 8.190 nan 0.000 0.447 30 F N 0.529 120.373 119.950 -0.176 0.000 2.146 30 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 30 F C 2.331 178.208 175.800 0.130 0.000 1.096 30 F CA 1.103 59.091 58.000 -0.020 0.000 1.275 30 F CB -0.815 38.090 39.000 -0.160 0.000 1.008 30 F HN 0.103 nan 8.300 nan 0.000 0.480 31 K N -0.158 120.256 120.400 0.023 0.000 2.097 31 K HA -0.148 4.169 4.320 -0.006 0.000 0.205 31 K C 2.065 178.709 176.600 0.074 0.000 1.050 31 K CA 1.044 57.291 56.287 -0.066 0.000 0.938 31 K CB -0.210 32.044 32.500 -0.410 0.000 0.718 31 K HN 0.338 nan 8.250 nan 0.000 0.442 32 Q N -0.260 119.566 119.800 0.044 0.000 2.084 32 Q HA -0.210 4.126 4.340 -0.006 0.000 0.202 32 Q C 2.043 178.120 176.000 0.127 0.000 0.978 32 Q CA 1.522 57.359 55.803 0.057 0.000 0.844 32 Q CB -0.324 28.425 28.738 0.019 0.000 0.898 32 Q HN 0.413 nan 8.270 nan 0.000 0.426 33 Y N 1.376 121.728 120.300 0.086 0.000 2.128 33 Y HA -0.249 4.298 4.550 -0.005 0.000 0.284 33 Y C 2.298 178.272 175.900 0.123 0.000 1.154 33 Y CA 1.598 59.764 58.100 0.111 0.000 1.149 33 Y CB -0.421 38.140 38.460 0.169 0.000 0.976 33 Y HN 0.080 nan 8.280 nan 0.000 0.505 34 A N 0.391 123.323 122.820 0.186 0.000 1.877 34 A HA -0.269 4.048 4.320 -0.006 0.000 0.216 34 A C 2.131 179.719 177.584 0.008 0.000 1.186 34 A CA 2.025 54.112 52.037 0.082 0.000 0.620 34 A CB -1.301 17.928 19.000 0.381 0.000 0.822 34 A HN 0.686 nan 8.150 nan 0.000 0.443 35 N N 0.046 118.788 118.700 0.070 0.000 2.104 35 N HA -0.185 4.552 4.740 -0.006 0.000 0.190 35 N C 1.031 176.524 175.510 -0.029 0.000 1.024 35 N CA 1.957 55.026 53.050 0.031 0.000 0.853 35 N CB -0.280 38.229 38.487 0.036 0.000 1.008 35 N HN 0.389 nan 8.380 nan 0.000 0.424 36 D N -0.463 119.902 120.400 -0.058 0.000 2.264 36 D HA -0.048 4.589 4.640 -0.006 0.000 0.208 36 D C 0.599 176.826 176.300 -0.122 0.000 0.966 36 D CA 0.740 54.696 54.000 -0.074 0.000 0.864 36 D CB -0.282 40.484 40.800 -0.057 0.000 0.933 36 D HN 0.406 nan 8.370 nan 0.000 0.499 37 N N -0.246 118.331 118.700 -0.205 0.000 2.268 37 N HA 0.114 4.851 4.740 -0.006 0.000 0.204 37 N C 0.881 176.318 175.510 -0.122 0.000 1.124 37 N CA 0.439 53.364 53.050 -0.209 0.000 0.838 37 N CB 1.296 39.553 38.487 -0.384 0.000 0.994 37 N HN 0.127 nan 8.380 nan 0.000 0.489 38 G N 0.710 109.463 108.800 -0.078 0.000 2.160 38 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.251 38 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.251 38 G C -0.009 174.873 174.900 -0.030 0.000 1.008 38 G CA 0.012 45.088 45.100 -0.041 0.000 0.724 38 G HN 0.177 nan 8.290 nan 0.000 0.514 39 V N 0.800 120.695 119.914 -0.031 0.000 2.406 39 V HA 0.533 4.650 4.120 -0.006 0.000 0.272 39 V C -0.073 176.045 176.094 0.040 0.000 1.043 39 V CA -0.177 62.114 62.300 -0.015 0.000 0.915 39 V CB 1.768 33.568 31.823 -0.039 0.000 0.988 39 V HN 0.325 nan 8.190 nan 0.000 0.466 40 D N 3.932 124.354 120.400 0.037 0.000 2.408 40 D HA 0.607 5.243 4.640 -0.006 0.000 0.261 40 D C 0.120 176.455 176.300 0.058 0.000 1.190 40 D CA 0.094 54.141 54.000 0.077 0.000 0.910 40 D CB 1.159 41.990 40.800 0.053 0.000 1.097 40 D HN 0.665 nan 8.370 nan 0.000 0.522 41 G N 1.427 110.272 108.800 0.074 0.000 3.022 41 G HA2 0.498 4.454 3.960 -0.006 0.000 0.284 41 G HA3 0.498 4.454 3.960 -0.006 0.000 0.284 41 G C -0.837 174.087 174.900 0.039 0.000 1.375 41 G CA -0.565 44.526 45.100 -0.016 0.000 0.902 41 G HN 0.127 nan 8.290 nan 0.000 0.538 42 E N -0.694 119.483 120.200 -0.039 0.000 2.231 42 E HA 0.453 4.799 4.350 -0.006 0.000 0.277 42 E C -1.347 175.216 176.600 -0.061 0.000 0.999 42 E CA -0.371 56.066 56.400 0.061 0.000 0.827 42 E CB 1.677 31.404 29.700 0.046 0.000 1.101 42 E HN 0.383 nan 8.360 nan 0.000 0.393 43 W N 0.649 121.995 121.300 0.078 0.000 2.666 43 W HA 0.417 5.077 4.660 0.000 0.000 0.334 43 W C 0.185 176.777 176.519 0.122 0.000 1.051 43 W CA -0.480 56.937 57.345 0.118 0.000 1.224 43 W CB 1.596 31.146 29.460 0.150 0.000 1.405 43 W HN 0.340 nan 8.180 nan 0.000 0.513 44 T N -0.530 114.234 114.554 0.349 0.000 2.930 44 T HA 0.705 5.051 4.350 -0.006 0.000 0.290 44 T C -1.855 173.054 174.700 0.348 0.000 1.052 44 T CA -0.722 61.539 62.100 0.268 0.000 1.017 44 T CB 2.262 71.204 68.868 0.123 0.000 1.137 44 T HN 0.354 nan 8.240 nan 0.000 0.511 45 Y N 0.647 120.972 120.300 0.041 0.000 2.441 45 Y HA 0.548 5.094 4.550 -0.007 0.000 0.334 45 Y C -1.943 173.872 175.900 -0.142 0.000 1.061 45 Y CA -1.236 56.750 58.100 -0.191 0.000 1.032 45 Y CB 2.034 40.265 38.460 -0.381 0.000 1.266 45 Y HN 0.837 nan 8.280 nan 0.000 0.441 46 D N 4.244 124.097 120.400 -0.912 0.000 2.440 46 D HA 0.157 4.794 4.640 -0.006 0.000 0.239 46 D C 0.040 175.699 176.300 -1.069 0.000 1.084 46 D CA -0.093 53.469 54.000 -0.730 0.000 0.843 46 D CB 1.581 42.172 40.800 -0.347 0.000 1.097 46 D HN 0.822 nan 8.370 nan 0.000 0.531 47 D N 2.415 122.334 120.400 -0.801 0.000 2.312 47 D HA -0.017 4.620 4.640 -0.006 0.000 0.211 47 D C 1.604 177.796 176.300 -0.180 0.000 0.964 47 D CA 0.894 54.653 54.000 -0.402 0.000 0.877 47 D CB 0.446 41.237 40.800 -0.014 0.000 0.924 47 D HN 0.436 nan 8.370 nan 0.000 0.515 48 A N -0.660 122.047 122.820 -0.188 0.000 1.935 48 A HA -0.022 4.295 4.320 -0.006 0.000 0.214 48 A C 2.144 179.666 177.584 -0.105 0.000 1.178 48 A CA 1.718 53.691 52.037 -0.106 0.000 0.640 48 A CB -0.475 18.472 19.000 -0.088 0.000 0.825 48 A HN 0.345 nan 8.150 nan 0.000 0.447 49 T N -4.650 109.817 114.554 -0.145 0.000 3.054 49 T HA 0.193 4.539 4.350 -0.006 0.000 0.255 49 T C 0.305 174.960 174.700 -0.075 0.000 1.035 49 T CA 0.310 62.350 62.100 -0.100 0.000 0.941 49 T CB 0.069 68.883 68.868 -0.090 0.000 1.026 49 T HN 0.255 nan 8.240 nan 0.000 0.533 50 K N 1.119 121.468 120.400 -0.087 0.000 3.071 50 K HA -0.114 4.202 4.320 -0.006 0.000 0.265 50 K C -0.518 176.246 176.600 0.274 0.000 1.060 50 K CA 0.731 57.089 56.287 0.118 0.000 0.767 50 K CB -2.913 29.528 32.500 -0.098 0.000 1.241 50 K HN 0.583 nan 8.250 nan 0.000 0.486 51 T N 0.709 115.299 114.554 0.061 0.000 2.812 51 T HA 0.653 5.000 4.350 -0.006 0.000 0.282 51 T C -0.086 174.696 174.700 0.138 0.000 0.990 51 T CA -0.517 61.679 62.100 0.161 0.000 0.960 51 T CB 0.705 69.599 68.868 0.043 0.000 0.948 51 T HN 0.045 nan 8.240 nan 0.000 0.438 52 F N 2.094 122.243 119.950 0.331 0.000 2.432 52 F HA 0.650 5.173 4.527 -0.007 0.000 0.329 52 F C 1.171 177.031 175.800 0.101 0.000 1.076 52 F CA -0.705 57.504 58.000 0.347 0.000 1.018 52 F CB 1.688 40.948 39.000 0.434 0.000 1.201 52 F HN 0.495 nan 8.300 nan 0.000 0.489 53 T N -0.389 114.320 114.554 0.259 0.000 2.900 53 T HA 0.727 5.074 4.350 -0.006 0.000 0.295 53 T C -1.492 173.036 174.700 -0.287 0.000 1.044 53 T CA -0.883 61.205 62.100 -0.019 0.000 0.995 53 T CB 1.603 70.454 68.868 -0.029 0.000 1.072 53 T HN 0.615 nan 8.240 nan 0.000 0.473 54 V N 2.105 121.696 119.914 -0.537 0.000 2.638 54 V HA 0.775 4.892 4.120 -0.006 0.000 0.306 54 V C -1.100 174.725 176.094 -0.449 0.000 1.052 54 V CA -0.144 61.623 62.300 -0.887 0.000 0.885 54 V CB 2.147 33.057 31.823 -1.522 0.000 0.999 54 V HN 1.250 nan 8.190 nan 0.000 0.424 55 T N 6.211 120.560 114.554 -0.342 0.000 2.879 55 T HA 0.515 4.862 4.350 -0.006 0.000 0.290 55 T C -0.592 174.027 174.700 -0.135 0.000 0.993 55 T CA -0.502 61.488 62.100 -0.182 0.000 0.975 55 T CB 1.667 70.464 68.868 -0.120 0.000 0.981 55 T HN 0.791 nan 8.240 nan 0.000 0.439 56 E N 0.000 120.142 120.200 -0.096 0.000 0.000 56 E HA 0.000 4.346 4.350 -0.006 0.000 0.000 56 E CA 0.000 56.366 56.400 -0.057 0.000 0.000 56 E CB 0.000 29.671 29.700 -0.048 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000