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 1a1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKGNFRNQR KTVKCFNCGK EGHIAKNCRA PRKKGCWKCG KEGHQMKDCT DATA SEQUENCE ERQAN 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 4.431 4.480 -0.081 0.000 0.227 1 M C 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.292 121.062 119.800 -0.050 0.000 2.476 2 Q HA -0.111 4.219 4.340 -0.018 0.000 0.256 2 Q C -1.953 174.031 176.000 -0.026 0.000 1.269 2 Q CA 1.359 57.141 55.803 -0.036 0.000 0.627 2 Q CB -0.165 28.546 28.738 -0.046 0.000 0.751 2 Q HN 0.480 8.731 8.270 -0.031 0.000 0.317 3 K N 0.065 120.473 120.400 0.013 0.000 3.647 3 K HA -0.175 4.178 4.320 0.054 0.000 0.301 3 K C 0.302 176.959 176.600 0.095 0.000 1.150 3 K CA -0.204 56.116 56.287 0.055 0.000 0.892 3 K CB -0.350 32.191 32.500 0.068 0.000 1.381 3 K HN 0.516 8.775 8.250 0.014 0.000 0.450 4 G N 0.880 109.724 108.800 0.075 0.000 2.462 4 G HA2 -0.310 3.711 3.960 0.101 0.000 0.220 4 G HA3 -0.310 3.690 3.960 0.066 0.000 0.220 4 G C 0.604 175.579 174.900 0.126 0.000 1.121 4 G CA 1.152 46.307 45.100 0.093 0.000 0.758 4 G HN 0.345 8.666 8.290 0.051 0.000 0.559 5 N N 1.927 120.693 118.700 0.110 0.000 2.348 5 N HA -0.219 4.560 4.740 0.066 0.000 0.185 5 N C 1.321 176.899 175.510 0.113 0.000 1.019 5 N CA 1.834 54.939 53.050 0.092 0.000 0.880 5 N CB -0.236 38.297 38.487 0.077 0.000 0.965 5 N HN 0.182 8.590 8.380 0.094 0.029 0.437 6 F N 1.913 121.869 119.950 0.010 0.000 2.408 6 F HA -0.204 4.425 4.527 0.009 -0.096 0.300 6 F C 0.930 176.731 175.800 0.002 0.000 1.090 6 F CA 1.907 59.912 58.000 0.007 0.000 1.427 6 F CB 0.116 39.121 39.000 0.007 0.000 1.070 6 F HN 0.232 8.542 8.300 0.305 0.173 0.549 7 R N -0.211 120.367 120.500 0.131 0.000 2.293 7 R HA -0.439 3.968 4.340 0.111 0.000 0.219 7 R C 1.787 178.032 176.300 -0.091 0.000 1.091 7 R CA 2.677 58.805 56.100 0.047 0.000 1.004 7 R CB -1.038 29.306 30.300 0.074 0.000 0.865 7 R HN 0.570 8.771 8.270 0.181 0.178 0.469 8 N N 0.831 119.453 118.700 -0.130 0.000 2.348 8 N HA -0.313 4.376 4.740 -0.085 0.000 0.185 8 N C 1.685 177.071 175.510 -0.206 0.000 1.019 8 N CA 2.698 55.666 53.050 -0.137 0.000 0.880 8 N CB -1.314 37.102 38.487 -0.119 0.000 0.965 8 N HN 0.178 8.326 8.380 -0.102 0.171 0.437 9 Q N 0.013 119.605 119.800 -0.346 0.000 2.439 9 Q HA -0.266 3.887 4.340 -0.313 0.000 0.211 9 Q C 1.905 177.790 176.000 -0.191 0.000 0.978 9 Q CA 2.528 58.121 55.803 -0.350 0.000 0.897 9 Q CB -0.293 28.092 28.738 -0.590 0.000 0.956 9 Q HN 0.008 7.838 8.270 -0.484 0.150 0.483 10 R N -2.203 118.216 120.500 -0.137 0.000 2.316 10 R HA -0.113 4.189 4.340 -0.064 0.000 0.202 10 R C 0.834 177.090 176.300 -0.073 0.000 1.029 10 R CA 1.646 57.701 56.100 -0.076 0.000 1.018 10 R CB -0.329 29.945 30.300 -0.043 0.000 0.888 10 R HN 0.066 8.065 8.270 -0.140 0.187 0.471 11 K N -0.968 119.374 120.400 -0.096 0.000 2.934 11 K HA 0.138 4.417 4.320 -0.068 0.000 0.210 11 K C -1.231 175.302 176.600 -0.111 0.000 1.122 11 K CA -1.029 55.206 56.287 -0.086 0.000 1.033 11 K CB 0.050 32.505 32.500 -0.074 0.000 0.779 11 K HN -0.167 7.824 8.250 -0.124 0.184 0.459 12 T N 1.654 116.137 114.554 -0.118 0.000 3.622 12 T HA -0.424 3.845 4.350 -0.135 0.000 0.380 12 T C -0.317 174.273 174.700 -0.182 0.000 0.764 12 T CA 1.369 63.389 62.100 -0.134 0.000 1.908 12 T CB -1.630 67.175 68.868 -0.105 0.000 1.771 12 T HN -0.411 7.710 8.240 -0.108 0.054 0.706 13 V N -4.704 115.085 119.914 -0.208 0.000 3.103 13 V HA -0.371 3.604 4.120 -0.242 0.000 0.292 13 V C -0.564 175.318 176.094 -0.352 0.000 1.269 13 V CA 0.311 62.453 62.300 -0.265 0.000 1.370 13 V CB 0.342 32.008 31.823 -0.262 0.000 0.945 13 V HN -0.546 7.529 8.190 -0.200 -0.005 0.521 14 K N 2.751 122.864 120.400 -0.478 0.000 2.159 14 K HA 0.311 4.458 4.320 -0.525 -0.143 0.266 14 K C -1.143 174.975 176.600 -0.805 0.000 0.975 14 K CA -1.649 54.268 56.287 -0.615 0.000 0.865 14 K CB 1.851 33.995 32.500 -0.592 0.000 1.087 14 K HN -0.027 7.919 8.250 -0.507 0.000 0.446 15 C N 6.597 125.418 119.300 -0.799 0.000 2.540 15 C HA -0.022 4.125 4.460 -0.560 -0.022 0.377 15 C C -0.143 174.428 174.990 -0.698 0.000 1.274 15 C CA 0.731 59.317 59.018 -0.721 0.000 1.718 15 C CB -1.399 25.810 27.740 -0.885 0.000 2.391 15 C HN 0.747 8.381 8.230 -0.782 0.128 0.565 16 F N 6.723 126.500 119.950 -0.287 0.000 2.802 16 F HA -0.122 4.323 4.527 -0.136 0.000 0.300 16 F C 0.629 176.553 175.800 0.207 0.000 1.168 16 F CA 0.626 58.620 58.000 -0.010 0.000 1.433 16 F CB -0.782 38.298 39.000 0.134 0.000 1.115 16 F HN 0.652 8.852 8.300 -0.166 0.000 0.582 17 N N 0.387 119.170 118.700 0.138 0.000 2.413 17 N HA 0.040 4.978 4.740 0.330 0.000 0.193 17 N C 1.212 176.831 175.510 0.182 0.000 1.043 17 N CA 2.304 55.483 53.050 0.214 0.000 0.910 17 N CB 0.954 39.518 38.487 0.129 0.000 1.111 17 N HN -0.651 7.586 8.380 -0.082 0.094 0.452 18 C N -4.593 114.655 119.300 -0.087 0.000 2.519 18 C HA 0.038 4.563 4.460 0.109 0.000 0.281 18 C C 0.468 175.134 174.990 -0.539 0.000 1.331 18 C CA -0.019 58.941 59.018 -0.097 0.000 1.725 18 C CB 1.172 28.890 27.740 -0.037 0.000 2.079 18 C HN -0.720 7.423 8.230 -0.146 0.000 0.496 19 G N 0.833 108.956 108.800 -1.129 0.000 2.145 19 G HA2 -0.325 2.224 3.960 -2.560 0.000 0.176 19 G HA3 -0.325 2.612 3.960 -1.705 0.000 0.176 19 G C -0.893 173.561 174.900 -0.744 0.000 1.013 19 G CA -0.168 43.915 45.100 -1.695 0.000 0.689 19 G HN -0.145 7.541 8.290 -0.875 0.079 0.506 20 K N -0.732 119.312 120.400 -0.593 0.000 2.526 20 K HA 0.234 4.387 4.320 -0.278 0.000 0.256 20 K C -1.622 174.715 176.600 -0.438 0.000 1.035 20 K CA -1.438 54.620 56.287 -0.382 0.000 1.011 20 K CB 2.376 34.745 32.500 -0.219 0.000 1.343 20 K HN -0.620 7.242 8.250 -0.646 0.000 0.510 21 E N -2.319 117.705 120.200 -0.294 0.000 2.241 21 E HA 0.257 4.540 4.350 -0.356 -0.146 0.263 21 E C -0.408 176.085 176.600 -0.178 0.000 0.882 21 E CA -0.551 55.690 56.400 -0.265 0.000 0.769 21 E CB 2.038 31.622 29.700 -0.192 0.000 1.185 21 E HN 0.119 8.360 8.360 -0.198 0.000 0.415 22 G N 6.163 114.847 108.800 -0.193 0.000 2.672 22 G HA2 -0.113 3.789 3.960 -0.096 0.000 0.197 22 G HA3 -0.113 3.833 3.960 -0.022 0.000 0.197 22 G C -1.623 173.262 174.900 -0.025 0.000 0.995 22 G CA 0.318 45.367 45.100 -0.084 0.000 0.754 22 G HN 0.835 8.962 8.290 -0.273 0.000 0.505 23 H N -2.240 116.730 119.070 -0.166 0.000 3.042 23 H HA 0.356 4.814 4.556 -0.164 0.000 0.346 23 H C -2.782 172.440 175.328 -0.177 0.000 1.294 23 H CA -1.509 54.449 56.048 -0.149 0.000 1.141 23 H CB 2.691 32.400 29.762 -0.087 0.000 1.872 23 H HN -0.977 7.061 8.280 -0.403 0.000 0.541 24 I N -5.252 115.270 120.570 -0.080 0.000 2.822 24 I HA 0.284 4.279 4.170 -0.292 0.000 0.312 24 I C -0.015 176.133 176.117 0.052 0.000 1.011 24 I CA -2.560 58.669 61.300 -0.119 0.000 1.105 24 I CB 3.128 41.080 38.000 -0.079 0.000 1.291 24 I HN -0.214 8.022 8.210 0.044 0.000 0.474 25 A N 1.457 124.302 122.820 0.043 0.000 1.958 25 A HA -0.334 4.060 4.320 0.123 0.000 0.221 25 A C 2.083 179.740 177.584 0.122 0.000 1.178 25 A CA 3.207 55.311 52.037 0.112 0.000 0.642 25 A CB -0.402 18.687 19.000 0.147 0.000 0.816 25 A HN 0.777 8.939 8.150 0.019 0.000 0.453 26 K N -4.542 115.925 120.400 0.113 0.000 2.063 26 K HA -0.261 4.116 4.320 0.095 0.000 0.208 26 K C 0.515 177.184 176.600 0.115 0.000 1.048 26 K CA 2.194 58.545 56.287 0.108 0.000 0.928 26 K CB -0.706 31.860 32.500 0.110 0.000 0.713 26 K HN 0.178 8.481 8.250 0.104 0.009 0.442 27 N N -3.041 115.745 118.700 0.143 0.000 2.268 27 N HA 0.063 4.872 4.740 0.115 0.000 0.204 27 N C -1.142 174.430 175.510 0.103 0.000 1.124 27 N CA 0.001 53.135 53.050 0.140 0.000 0.838 27 N CB 1.026 39.629 38.487 0.194 0.000 0.994 27 N HN -0.278 8.090 8.380 0.145 0.099 0.489 28 C N 0.642 120.038 119.300 0.160 0.000 2.452 28 C HA 0.020 4.458 4.460 -0.036 0.000 0.379 28 C C 0.775 175.776 174.990 0.018 0.000 1.275 28 C CA 0.513 59.610 59.018 0.133 0.000 2.056 28 C CB 0.073 27.970 27.740 0.260 0.000 2.506 28 C HN -0.391 7.768 8.230 0.160 0.167 0.560 29 R N 6.103 126.564 120.500 -0.064 0.000 2.115 29 R HA -0.167 4.158 4.340 -0.025 0.000 0.226 29 R C 0.313 176.614 176.300 0.002 0.000 1.100 29 R CA 1.023 57.100 56.100 -0.038 0.000 0.980 29 R CB 0.041 30.299 30.300 -0.070 0.000 0.875 29 R HN 0.353 8.522 8.270 -0.168 0.000 0.445 30 A N 0.926 123.760 122.820 0.023 0.000 2.507 30 A HA 0.003 4.341 4.320 0.029 0.000 0.235 30 A C -1.898 175.715 177.584 0.049 0.000 1.070 30 A CA -1.251 50.811 52.037 0.042 0.000 0.768 30 A CB -0.572 18.466 19.000 0.065 0.000 1.011 30 A HN -0.709 7.457 8.150 0.027 0.000 0.502 31 P HA 0.033 4.478 4.420 0.041 0.000 0.274 31 P C -1.434 175.900 177.300 0.057 0.000 1.231 31 P CA -0.996 62.130 63.100 0.044 0.000 0.790 31 P CB 0.942 32.662 31.700 0.034 0.000 0.951 32 R N 0.928 121.460 120.500 0.055 0.000 2.507 32 R HA -0.265 4.122 4.340 0.078 0.000 0.341 32 R C 0.034 176.369 176.300 0.059 0.000 0.960 32 R CA 0.962 57.100 56.100 0.062 0.000 1.032 32 R CB -0.751 29.579 30.300 0.051 0.000 0.933 32 R HN 0.316 8.613 8.270 0.047 0.000 0.418 33 K N 4.038 124.485 120.400 0.077 0.000 2.263 33 K HA 0.287 4.634 4.320 0.045 0.000 0.249 33 K C -1.611 175.035 176.600 0.077 0.000 1.076 33 K CA -1.729 54.598 56.287 0.066 0.000 0.884 33 K CB 3.971 36.511 32.500 0.066 0.000 1.394 33 K HN 0.178 8.813 8.250 0.101 -0.325 0.476 34 K N 0.086 120.510 120.400 0.040 0.000 3.350 34 K HA 0.320 4.675 4.320 0.058 0.000 0.181 34 K C -1.039 175.511 176.600 -0.083 0.000 1.064 34 K CA -0.281 56.007 56.287 0.002 0.000 0.839 34 K CB 0.929 33.412 32.500 -0.028 0.000 0.819 34 K HN 0.453 8.716 8.250 0.021 0.000 0.523 35 G N -0.675 108.110 108.800 -0.026 0.000 2.327 35 G HA2 0.060 4.077 3.960 -0.172 0.000 0.302 35 G HA3 0.060 4.017 3.960 -0.006 0.000 0.302 35 G C -1.053 173.703 174.900 -0.240 0.000 1.113 35 G CA -0.371 44.671 45.100 -0.097 0.000 0.921 35 G HN -0.066 8.273 8.290 0.082 0.000 0.425 36 C N 6.033 125.052 119.300 -0.468 0.000 2.592 36 C HA -0.051 3.842 4.460 -0.944 0.000 0.408 36 C C 1.035 175.837 174.990 -0.312 0.000 1.436 36 C CA -0.435 58.210 59.018 -0.622 0.000 1.595 36 C CB 0.460 27.817 27.740 -0.639 0.000 2.487 36 C HN 0.446 8.255 8.230 -0.536 0.100 0.610 37 W N 6.775 128.069 121.300 -0.010 0.000 3.314 37 W HA 0.078 4.737 4.660 -0.001 0.000 0.413 37 W C -1.320 175.211 176.519 0.020 0.000 1.007 37 W CA -1.521 55.827 57.345 0.006 0.000 1.881 37 W CB -2.161 27.305 29.460 0.009 0.000 0.928 37 W HN 0.287 7.610 8.180 -1.429 0.000 0.818 38 K N -1.107 119.338 120.400 0.075 0.000 2.585 38 K HA 0.216 4.604 4.320 0.113 0.000 0.198 38 K C -0.336 176.304 176.600 0.066 0.000 1.403 38 K CA 0.930 57.264 56.287 0.079 0.000 1.021 38 K CB 1.944 34.473 32.500 0.049 0.000 1.558 38 K HN -0.319 7.799 8.250 -0.017 0.122 0.524 39 C N -4.904 114.431 119.300 0.059 0.000 2.689 39 C HA 0.325 4.819 4.460 0.058 0.000 0.336 39 C C 0.917 175.933 174.990 0.043 0.000 1.304 39 C CA -1.019 58.039 59.018 0.066 0.000 1.860 39 C CB 2.212 30.020 27.740 0.114 0.000 2.405 39 C HN -0.514 7.739 8.230 0.037 0.000 0.557 40 G N 2.035 110.839 108.800 0.006 0.000 2.131 40 G HA2 -0.365 3.693 3.960 0.002 0.000 0.201 40 G HA3 -0.365 3.609 3.960 0.024 0.000 0.201 40 G C -1.518 173.360 174.900 -0.036 0.000 1.000 40 G CA -0.197 44.901 45.100 -0.002 0.000 0.680 40 G HN 0.079 8.350 8.290 -0.032 0.000 0.514 41 K N 1.496 121.840 120.400 -0.093 0.000 2.227 41 K HA 0.151 4.454 4.320 -0.029 0.000 0.280 41 K C -1.183 175.271 176.600 -0.244 0.000 1.041 41 K CA -1.047 55.183 56.287 -0.095 0.000 0.905 41 K CB 1.437 34.003 32.500 0.109 0.000 1.068 41 K HN -0.712 7.462 8.250 -0.127 0.000 0.470 42 E N 5.398 125.526 120.200 -0.119 0.000 2.105 42 E HA 0.023 4.441 4.350 -0.159 -0.164 0.285 42 E C -0.266 176.278 176.600 -0.093 0.000 1.055 42 E CA -0.037 56.297 56.400 -0.112 0.000 0.843 42 E CB -0.419 29.254 29.700 -0.045 0.000 1.067 42 E HN 0.580 8.906 8.360 -0.057 0.000 0.398 43 G N 7.763 116.483 108.800 -0.134 0.000 4.077 43 G HA2 -0.109 3.827 3.960 -0.041 0.000 0.199 43 G HA3 -0.109 3.844 3.960 -0.012 0.000 0.199 43 G C -1.625 173.241 174.900 -0.058 0.000 1.302 43 G CA 0.038 45.102 45.100 -0.060 0.000 0.918 43 G HN 0.629 8.798 8.290 -0.202 0.000 0.369 44 H N 0.517 119.537 119.070 -0.083 0.000 2.530 44 H HA 0.324 4.823 4.556 -0.095 0.000 0.342 44 H C -2.233 172.991 175.328 -0.174 0.000 1.312 44 H CA -1.214 54.769 56.048 -0.109 0.000 1.376 44 H CB 1.954 31.658 29.762 -0.096 0.000 1.692 44 H HN -0.263 7.855 8.280 -0.271 0.000 0.622 45 Q N -4.232 115.537 119.800 -0.051 0.000 2.458 45 Q HA 0.202 4.244 4.340 -0.497 0.000 0.282 45 Q C 0.742 176.646 176.000 -0.158 0.000 1.106 45 Q CA -1.849 53.794 55.803 -0.266 0.000 0.814 45 Q CB 3.653 32.242 28.738 -0.248 0.000 1.425 45 Q HN -0.009 8.326 8.270 0.109 0.000 0.437 46 M N 1.405 120.753 119.600 -0.418 0.000 2.082 46 M HA -0.397 3.998 4.480 -0.142 0.000 0.258 46 M C 2.356 178.606 176.300 -0.083 0.000 1.069 46 M CA 4.573 59.732 55.300 -0.236 0.000 1.102 46 M CB -0.398 32.026 32.600 -0.292 0.000 1.336 46 M HN 0.464 8.261 8.290 -0.821 0.000 0.404 47 K N -2.726 117.626 120.400 -0.081 0.000 2.160 47 K HA -0.288 4.030 4.320 -0.003 0.000 0.206 47 K C 0.539 177.119 176.600 -0.032 0.000 1.047 47 K CA 2.371 58.641 56.287 -0.029 0.000 0.930 47 K CB -0.389 32.098 32.500 -0.022 0.000 0.720 47 K HN 0.047 8.219 8.250 -0.129 0.000 0.450 48 D N -2.386 117.993 120.400 -0.035 0.000 2.670 48 D HA 0.149 4.759 4.640 -0.050 0.000 0.255 48 D C -1.106 175.149 176.300 -0.074 0.000 1.286 48 D CA -0.967 53.008 54.000 -0.041 0.000 0.830 48 D CB 0.526 41.309 40.800 -0.028 0.000 1.065 48 D HN -0.428 7.778 8.370 -0.039 0.141 0.486 49 C N 1.313 120.585 119.300 -0.047 0.000 2.616 49 C HA -0.121 4.356 4.460 -0.019 -0.029 0.402 49 C C 0.919 175.752 174.990 -0.260 0.000 1.436 49 C CA 1.203 60.163 59.018 -0.097 0.000 1.521 49 C CB -0.852 26.885 27.740 -0.005 0.000 2.413 49 C HN -0.102 7.941 8.230 -0.031 0.169 0.617 50 T N 7.359 121.568 114.554 -0.575 0.000 3.148 50 T HA 0.000 4.204 4.350 -0.243 0.000 0.253 50 T C -0.051 174.513 174.700 -0.226 0.000 1.134 50 T CA 1.102 62.977 62.100 -0.375 0.000 1.051 50 T CB -0.387 68.214 68.868 -0.445 0.000 0.959 50 T HN 0.190 7.666 8.240 -1.273 0.000 0.525 51 E N 0.057 120.152 120.200 -0.176 0.000 2.067 51 E HA 0.099 4.407 4.350 -0.071 0.000 0.194 51 E C -0.281 176.291 176.600 -0.046 0.000 0.950 51 E CA 0.890 57.246 56.400 -0.072 0.000 0.872 51 E CB 1.562 31.254 29.700 -0.013 0.000 0.877 51 E HN -0.591 7.567 8.360 -0.192 0.088 0.470 52 R N -2.080 118.402 120.500 -0.030 0.000 2.869 52 R HA 0.351 4.677 4.340 -0.023 0.000 0.263 52 R C -1.336 174.956 176.300 -0.014 0.000 1.066 52 R CA -1.291 54.799 56.100 -0.016 0.000 0.960 52 R CB 2.223 32.523 30.300 0.000 0.000 1.221 52 R HN -0.611 7.647 8.270 -0.021 0.000 0.474 53 Q N -1.070 118.726 119.800 -0.007 0.000 2.726 53 Q HA -0.189 4.146 4.340 -0.010 0.000 0.242 53 Q C 0.635 176.642 176.000 0.011 0.000 1.130 53 Q CA 0.534 56.336 55.803 -0.001 0.000 1.031 53 Q CB 0.449 29.189 28.738 0.003 0.000 1.326 53 Q HN 0.071 8.338 8.270 -0.005 0.000 0.572 54 A N 2.282 125.112 122.820 0.017 0.000 3.000 54 A HA 0.101 4.446 4.320 0.042 0.000 0.315 54 A C -0.974 176.637 177.584 0.045 0.000 1.434 54 A CA -0.792 51.267 52.037 0.036 0.000 1.108 54 A CB -1.268 17.754 19.000 0.037 0.000 1.171 54 A HN 0.304 8.461 8.150 0.013 0.000 0.524 55 N N 0.000 118.726 118.700 0.043 0.000 1.763 55 N HA 0.000 4.761 4.740 0.035 0.000 0.220 55 N CA 0.000 53.074 53.050 0.040 0.000 0.885 55 N CB 0.000 38.518 38.487 0.051 0.000 1.341 55 N HN 0.000 8.405 8.380 0.041 0.000 0.667