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 1tus_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 4.340 4.340 0.000 0.000 0.249 1 L C 0.000 176.872 176.870 0.004 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 2 A N 1.423 124.249 122.820 0.010 0.000 2.524 2 A HA 0.604 4.934 4.320 0.016 0.000 0.250 2 A C -0.693 176.907 177.584 0.026 0.000 1.078 2 A CA 0.952 53.001 52.037 0.019 0.000 0.761 2 A CB 0.312 19.327 19.000 0.025 0.000 1.012 2 A HN 0.388 8.544 8.150 0.010 0.000 0.500 3 A N 4.462 127.302 122.820 0.034 0.000 2.611 3 A HA 0.079 4.433 4.320 0.057 0.000 0.282 3 A C -1.694 175.949 177.584 0.098 0.000 1.114 3 A CA -0.268 51.800 52.037 0.051 0.000 0.800 3 A CB 1.254 20.272 19.000 0.030 0.000 1.325 3 A HN 0.019 8.188 8.150 0.031 0.000 0.411 4 V N 4.426 124.432 119.914 0.154 0.000 2.361 4 V HA 0.267 4.675 4.120 0.480 0.000 0.252 4 V C -1.174 175.071 176.094 0.251 0.000 0.986 4 V CA -0.510 61.973 62.300 0.305 0.000 1.033 4 V CB -0.560 31.415 31.823 0.253 0.000 1.282 4 V HN 0.269 8.528 8.190 0.114 0.000 0.514 5 S N 2.781 118.649 115.700 0.280 0.000 2.794 5 S HA 0.191 4.678 4.470 0.029 0.000 0.299 5 S C -1.450 173.292 174.600 0.237 0.000 1.179 5 S CA -1.102 57.191 58.200 0.154 0.000 0.838 5 S CB 2.187 65.444 63.200 0.095 0.000 1.206 5 S HN -0.430 8.077 8.310 0.328 0.000 0.523 6 V N -4.533 115.469 119.914 0.146 0.000 3.112 6 V HA 0.298 4.553 4.120 0.226 0.000 0.310 6 V C -1.232 174.931 176.094 0.114 0.000 1.364 6 V CA -1.585 60.816 62.300 0.169 0.000 1.058 6 V CB 1.975 33.885 31.823 0.145 0.000 1.079 6 V HN -0.011 8.238 8.190 0.099 0.000 0.463 7 D N -1.313 119.153 120.400 0.111 0.000 2.968 7 D HA 0.224 4.912 4.640 0.081 0.000 0.301 7 D C -1.097 175.284 176.300 0.136 0.000 1.226 7 D CA 0.223 54.286 54.000 0.104 0.000 0.746 7 D CB -0.343 40.519 40.800 0.103 0.000 1.278 7 D HN 0.077 8.523 8.370 0.127 0.000 0.544 8 c N 0.657 119.313 118.600 0.093 0.000 2.513 8 c HA 0.262 5.112 4.570 0.467 0.000 0.281 8 c C 0.086 174.286 174.090 0.183 0.000 1.501 8 c CA -0.859 55.572 56.329 0.171 0.000 1.749 8 c CB -0.699 41.640 42.510 -0.284 0.000 2.955 8 c HN -0.093 8.161 8.230 0.039 0.000 0.532 9 S N 3.687 119.464 115.700 0.128 0.000 3.983 9 S HA -0.011 4.496 4.470 0.061 0.000 0.194 9 S C -0.540 174.103 174.600 0.071 0.000 1.464 9 S CA 0.912 59.158 58.200 0.077 0.000 1.021 9 S CB -1.144 62.082 63.200 0.043 0.000 1.424 9 S HN 0.287 8.601 8.310 0.123 0.070 0.473 10 E N 0.685 120.944 120.200 0.098 0.000 1.974 10 E HA -0.015 4.327 4.350 -0.014 0.000 0.196 10 E C -1.020 175.529 176.600 -0.084 0.000 0.972 10 E CA 0.452 56.849 56.400 -0.004 0.000 1.303 10 E CB 0.711 30.386 29.700 -0.041 0.000 3.584 10 E HN -0.488 7.936 8.360 0.156 0.029 0.907 11 Y N 1.366 121.641 120.300 -0.042 0.000 2.607 11 Y HA -0.158 4.365 4.550 -0.045 0.000 0.348 11 Y C -1.285 174.580 175.900 -0.058 0.000 1.261 11 Y CA -0.097 57.969 58.100 -0.056 0.000 1.480 11 Y CB -0.610 37.798 38.460 -0.087 0.000 1.358 11 Y HN -0.786 7.728 8.280 0.390 0.000 0.630 12 P HA 0.333 5.041 4.420 0.280 -0.120 0.284 12 P C -1.581 175.699 177.300 -0.034 0.000 1.258 12 P CA -1.261 61.898 63.100 0.098 0.000 0.824 12 P CB 1.132 32.865 31.700 0.055 0.000 1.038 13 K N 1.132 121.505 120.400 -0.045 0.000 2.098 13 K HA 0.288 4.528 4.320 -0.133 0.000 0.257 13 K C -0.582 176.006 176.600 -0.021 0.000 0.999 13 K CA -2.318 53.912 56.287 -0.094 0.000 0.924 13 K CB 0.377 32.800 32.500 -0.129 0.000 1.028 13 K HN -0.335 8.137 8.250 0.110 -0.156 0.466 14 P HA -0.010 4.408 4.420 -0.004 0.000 0.227 14 P C -1.620 175.683 177.300 0.005 0.000 1.161 14 P CA 0.726 63.820 63.100 -0.009 0.000 0.788 14 P CB 0.364 32.053 31.700 -0.017 0.000 0.822 15 A N -3.468 119.358 122.820 0.008 0.000 2.515 15 A HA -0.000 4.336 4.320 0.027 0.000 0.292 15 A C -2.456 175.145 177.584 0.027 0.000 1.065 15 A CA -0.509 51.539 52.037 0.019 0.000 0.641 15 A CB 0.608 19.615 19.000 0.013 0.000 1.306 15 A HN -0.504 7.606 8.150 -0.001 0.039 0.441 16 c N -0.979 117.642 118.600 0.035 0.000 3.275 16 c HA 0.145 4.739 4.570 0.041 0.000 0.345 16 c C 0.156 174.272 174.090 0.045 0.000 1.257 16 c CA 0.332 56.688 56.329 0.045 0.000 1.203 16 c CB 1.779 44.328 42.510 0.065 0.000 1.492 16 c HN 0.170 8.420 8.230 0.033 0.000 0.484 17 T N 3.085 117.668 114.554 0.048 0.000 3.240 17 T HA 0.140 4.515 4.350 0.041 0.000 0.248 17 T C -0.570 174.164 174.700 0.058 0.000 0.929 17 T CA 0.590 62.718 62.100 0.047 0.000 0.939 17 T CB -0.360 68.534 68.868 0.043 0.000 1.114 17 T HN 0.347 8.618 8.240 0.051 0.000 0.558 18 L N 0.110 121.369 121.223 0.061 0.000 1.509 18 L HA 0.077 4.461 4.340 0.074 0.000 0.076 18 L C 0.522 177.433 176.870 0.068 0.000 1.566 18 L CA 0.477 55.361 54.840 0.073 0.000 1.065 18 L CB -0.830 41.282 42.059 0.089 0.000 2.100 18 L HN -0.466 7.705 8.230 0.057 0.093 0.434 19 E N 0.239 120.475 120.200 0.059 0.000 2.814 19 E HA -0.177 4.223 4.350 0.083 0.000 0.296 19 E C -0.045 176.594 176.600 0.066 0.000 1.460 19 E CA 0.719 57.161 56.400 0.069 0.000 1.433 19 E CB 0.449 30.186 29.700 0.061 0.000 0.925 19 E HN -0.013 nan 8.360 nan 0.000 0.552 20 Y N 0.009 120.333 120.300 0.040 0.000 2.230 20 Y HA -0.104 4.555 4.550 0.042 -0.084 0.294 20 Y C -0.957 174.969 175.900 0.042 0.000 1.120 20 Y CA 2.106 60.229 58.100 0.038 0.000 1.129 20 Y CB 1.159 39.635 38.460 0.027 0.000 1.040 20 Y HN 0.035 8.417 8.280 0.171 0.000 0.519 21 R N -0.831 119.555 120.500 -0.189 0.000 2.537 21 R HA -0.044 4.267 4.340 -0.048 0.000 0.281 21 R C -2.155 173.979 176.300 -0.277 0.000 0.988 21 R CA -1.211 54.800 56.100 -0.149 0.000 1.077 21 R CB -1.225 29.101 30.300 0.044 0.000 0.932 21 R HN -0.139 8.163 8.270 0.053 0.000 0.409 22 P HA 0.914 5.360 4.420 -0.304 -0.209 0.283 22 P C -1.571 175.624 177.300 -0.175 0.000 1.278 22 P CA -2.174 60.759 63.100 -0.280 0.000 0.834 22 P CB 1.814 33.352 31.700 -0.269 0.000 1.150 23 L N -4.970 116.135 121.223 -0.196 0.000 2.171 23 L HA 0.626 4.899 4.340 -0.367 -0.153 0.253 23 L C -0.762 175.931 176.870 -0.294 0.000 1.054 23 L CA -2.128 52.508 54.840 -0.340 0.000 0.927 23 L CB 3.559 45.263 42.059 -0.591 0.000 1.513 23 L HN -0.265 7.886 8.230 -0.131 0.000 0.471 24 c N -0.221 118.134 118.600 -0.407 0.000 2.381 24 c HA 0.482 5.029 4.570 -0.038 0.000 0.328 24 c C 0.114 174.206 174.090 0.004 0.000 1.190 24 c CA -1.451 54.802 56.329 -0.127 0.000 1.369 24 c CB 0.735 43.252 42.510 0.011 0.000 2.029 24 c HN 0.041 7.919 8.230 -0.586 0.000 0.448 25 G N 4.750 113.733 108.800 0.305 0.000 2.716 25 G HA2 0.116 4.545 3.960 0.611 0.000 0.251 25 G HA3 0.116 4.665 3.960 0.778 -0.122 0.251 25 G C -0.572 174.481 174.900 0.255 0.000 1.224 25 G CA -0.122 45.276 45.100 0.496 0.000 0.891 25 G HN 0.567 9.050 8.290 0.321 0.000 0.561 26 S N -0.477 115.363 115.700 0.232 0.000 2.596 26 S HA 0.125 4.661 4.470 0.110 0.000 0.248 26 S C -0.604 174.061 174.600 0.107 0.000 1.162 26 S CA -0.053 58.226 58.200 0.132 0.000 1.185 26 S CB -0.424 62.835 63.200 0.097 0.000 0.833 26 S HN -0.154 8.329 8.310 0.289 0.000 0.472 27 D N -1.486 118.990 120.400 0.126 0.000 2.556 27 D HA 0.038 4.715 4.640 0.062 0.000 0.237 27 D C -0.625 175.702 176.300 0.045 0.000 1.296 27 D CA -1.559 52.493 54.000 0.086 0.000 0.807 27 D CB 0.581 41.450 40.800 0.115 0.000 1.084 27 D HN 0.006 8.383 8.370 0.181 0.102 0.510 28 N N -2.702 116.021 118.700 0.039 0.000 2.776 28 N HA -0.433 4.317 4.740 0.017 0.000 0.249 28 N C -2.059 173.431 175.510 -0.034 0.000 1.111 28 N CA 1.473 54.528 53.050 0.008 0.000 0.711 28 N CB -0.732 37.758 38.487 0.004 0.000 1.065 28 N HN 0.193 8.608 8.380 0.058 0.000 0.556 29 K N -1.811 118.549 120.400 -0.067 0.000 2.482 29 K HA 0.315 4.529 4.320 -0.176 0.000 0.251 29 K C -1.030 175.388 176.600 -0.303 0.000 0.936 29 K CA -1.487 54.665 56.287 -0.226 0.000 0.791 29 K CB 3.034 35.307 32.500 -0.378 0.000 1.213 29 K HN -0.607 7.770 8.250 -0.008 -0.131 0.428 30 T N 4.081 118.476 114.554 -0.266 0.000 2.899 30 T HA 0.210 4.607 4.350 -0.142 -0.132 0.295 30 T C -0.400 174.053 174.700 -0.412 0.000 1.033 30 T CA 0.433 62.395 62.100 -0.230 0.000 1.084 30 T CB 0.690 69.493 68.868 -0.109 0.000 0.979 30 T HN 0.302 8.415 8.240 -0.213 0.000 0.532 31 Y N 2.619 122.883 120.300 -0.061 0.000 2.361 31 Y HA 0.105 4.648 4.550 -0.011 0.000 0.337 31 Y C 0.381 176.209 175.900 -0.120 0.000 0.965 31 Y CA -0.425 57.650 58.100 -0.041 0.000 1.091 31 Y CB 2.795 41.280 38.460 0.041 0.000 1.182 31 Y HN 0.141 8.408 8.280 -0.021 0.000 0.450 32 G N 1.047 109.871 108.800 0.040 0.000 2.744 32 G HA2 -0.281 3.513 3.960 -0.277 0.000 0.211 32 G HA3 -0.281 3.659 3.960 -0.033 0.000 0.211 32 G C -2.073 172.739 174.900 -0.148 0.000 1.143 32 G CA 0.611 45.643 45.100 -0.112 0.000 0.788 32 G HN 0.604 8.953 8.290 0.098 0.000 0.534 33 N N -5.782 112.912 118.700 -0.010 0.000 3.106 33 N HA 0.133 4.825 4.740 -0.080 0.000 0.253 33 N C 0.122 175.657 175.510 0.041 0.000 1.506 33 N CA -1.804 51.240 53.050 -0.011 0.000 0.876 33 N CB 0.895 39.395 38.487 0.021 0.000 1.452 33 N HN -0.617 7.802 8.380 0.101 0.023 0.542 34 K N 0.010 120.433 120.400 0.040 0.000 2.280 34 K HA -0.193 4.165 4.320 0.062 0.000 0.202 34 K C 1.061 177.650 176.600 -0.019 0.000 1.047 34 K CA 3.587 59.898 56.287 0.040 0.000 0.942 34 K CB -0.159 32.384 32.500 0.072 0.000 0.739 34 K HN 0.492 8.768 8.250 0.042 0.000 0.457 35 c N -2.921 115.717 118.600 0.063 0.000 2.486 35 c HA -0.112 4.604 4.570 0.243 0.000 0.279 35 c C 1.610 175.707 174.090 0.013 0.000 1.302 35 c CA 2.698 59.095 56.329 0.112 0.000 1.720 35 c CB -1.438 41.153 42.510 0.136 0.000 2.030 35 c HN 0.358 8.606 8.230 0.083 0.031 0.490 36 N N -0.713 118.006 118.700 0.032 0.000 2.416 36 N HA -0.100 4.658 4.740 0.030 0.000 0.177 36 N C 1.955 177.276 175.510 -0.315 0.000 1.036 36 N CA 2.950 56.036 53.050 0.060 0.000 0.901 36 N CB 0.240 38.883 38.487 0.260 0.000 0.976 36 N HN -0.570 8.078 8.380 0.075 -0.222 0.444 37 F N 3.423 122.979 119.950 -0.657 0.000 2.014 37 F HA -0.361 2.524 4.527 -2.737 0.000 0.295 37 F C 1.169 176.482 175.800 -0.812 0.000 1.145 37 F CA 3.518 60.783 58.000 -1.226 0.000 1.178 37 F CB -0.028 38.563 39.000 -0.682 0.000 0.972 37 F HN -0.413 7.702 8.300 -0.102 0.123 0.476 38 c N -2.113 115.925 118.600 -0.936 0.000 2.432 38 c HA -0.307 3.521 4.570 -1.236 0.000 0.280 38 c C 2.186 175.931 174.090 -0.575 0.000 1.353 38 c CA 3.066 58.793 56.329 -1.004 0.000 1.766 38 c CB -1.961 39.651 42.510 -1.498 0.000 1.924 38 c HN 0.173 7.942 8.230 -0.582 0.111 0.509 39 N N 0.864 119.349 118.700 -0.360 0.000 2.244 39 N HA -0.238 4.457 4.740 -0.076 0.000 0.183 39 N C 1.485 176.862 175.510 -0.222 0.000 1.016 39 N CA 2.835 55.787 53.050 -0.164 0.000 0.866 39 N CB -0.643 37.817 38.487 -0.046 0.000 0.980 39 N HN -0.103 7.986 8.380 -0.399 0.052 0.430 40 A N -1.316 121.274 122.820 -0.384 0.000 1.930 40 A HA -0.207 4.031 4.320 -0.137 0.000 0.217 40 A C 1.745 179.116 177.584 -0.356 0.000 1.175 40 A CA 2.742 54.588 52.037 -0.319 0.000 0.627 40 A CB -0.487 18.286 19.000 -0.377 0.000 0.815 40 A HN -0.858 6.796 8.150 -0.576 0.150 0.443 41 V N -0.713 118.861 119.914 -0.567 0.000 2.270 41 V HA -0.309 3.578 4.120 -0.389 0.000 0.245 41 V C 2.139 178.086 176.094 -0.246 0.000 1.043 41 V CA 2.821 64.844 62.300 -0.461 0.000 1.014 41 V CB -0.755 30.686 31.823 -0.637 0.000 0.645 41 V HN -0.448 7.139 8.190 -0.759 0.148 0.447 42 V N -3.857 115.934 119.914 -0.204 0.000 2.407 42 V HA -0.362 3.707 4.120 -0.084 0.000 0.248 42 V C 2.476 178.524 176.094 -0.077 0.000 1.055 42 V CA 3.326 65.566 62.300 -0.099 0.000 1.049 42 V CB -1.298 30.502 31.823 -0.039 0.000 0.662 42 V HN -0.002 7.927 8.190 -0.258 0.106 0.455 43 E N 0.732 120.878 120.200 -0.089 0.000 2.110 43 E HA -0.228 4.098 4.350 -0.042 0.000 0.193 43 E C 1.988 178.553 176.600 -0.058 0.000 0.988 43 E CA 2.228 58.591 56.400 -0.060 0.000 0.804 43 E CB -0.929 28.738 29.700 -0.055 0.000 0.745 43 E HN -0.316 7.978 8.360 -0.109 0.000 0.458 44 S N -1.894 113.756 115.700 -0.083 0.000 2.453 44 S HA -0.232 4.210 4.470 -0.045 0.000 0.231 44 S C 0.753 175.322 174.600 -0.051 0.000 1.005 44 S CA 1.085 59.245 58.200 -0.066 0.000 0.949 44 S CB 0.621 63.769 63.200 -0.087 0.000 0.774 44 S HN -0.515 7.570 8.310 -0.122 0.152 0.510 45 N N -0.260 118.407 118.700 -0.056 0.000 2.780 45 N HA -0.309 4.407 4.740 -0.040 0.000 0.248 45 N C -0.515 174.972 175.510 -0.040 0.000 1.102 45 N CA 0.759 53.785 53.050 -0.040 0.000 0.697 45 N CB -0.480 37.991 38.487 -0.027 0.000 1.028 45 N HN -0.602 7.617 8.380 -0.072 0.117 0.554 46 G N -3.651 105.115 108.800 -0.057 0.000 2.547 46 G HA2 -0.400 3.521 3.960 -0.066 0.000 0.226 46 G HA3 -0.400 3.540 3.960 -0.034 0.000 0.226 46 G C -1.054 173.826 174.900 -0.033 0.000 0.871 46 G CA 0.785 45.856 45.100 -0.048 0.000 1.142 46 G HN -0.430 7.812 8.290 -0.080 0.000 0.362 47 T N 3.328 117.860 114.554 -0.036 0.000 3.500 47 T HA -0.040 4.305 4.350 -0.008 0.000 0.285 47 T C 0.404 175.101 174.700 -0.006 0.000 0.851 47 T CA 1.076 63.166 62.100 -0.016 0.000 0.962 47 T CB 0.649 69.509 68.868 -0.014 0.000 1.195 47 T HN -0.200 8.007 8.240 -0.055 0.000 0.576 48 L N 1.348 122.557 121.223 -0.023 0.000 1.913 48 L HA -0.142 4.221 4.340 0.038 0.000 0.217 48 L C -1.245 175.652 176.870 0.044 0.000 1.086 48 L CA 2.837 57.679 54.840 0.004 0.000 0.772 48 L CB 0.385 42.413 42.059 -0.052 0.000 0.887 48 L HN -0.634 7.563 8.230 -0.054 0.000 0.432 49 T N -7.320 107.242 114.554 0.012 0.000 0.541 49 T HA -0.446 3.991 4.350 0.145 0.000 0.774 49 T C -1.619 173.281 174.700 0.333 0.000 0.992 49 T CA 1.556 63.743 62.100 0.145 0.000 4.077 49 T CB -0.226 68.683 68.868 0.068 0.000 2.303 49 T HN -0.329 7.832 8.240 -0.132 0.000 0.398 50 L N -0.558 120.818 121.223 0.255 0.000 2.265 50 L HA 0.151 4.406 4.340 -0.142 0.000 0.288 50 L C 0.218 177.051 176.870 -0.061 0.000 1.058 50 L CA -0.365 54.407 54.840 -0.112 0.000 0.809 50 L CB 1.371 43.060 42.059 -0.618 0.000 1.179 50 L HN -0.047 8.309 8.230 0.209 0.000 0.429 51 S N 7.383 123.091 115.700 0.014 0.000 2.368 51 S HA -0.116 4.394 4.470 0.067 0.000 0.225 51 S C -0.387 174.336 174.600 0.205 0.000 1.030 51 S CA 2.014 60.287 58.200 0.122 0.000 0.999 51 S CB 0.643 63.971 63.200 0.213 0.000 0.844 51 S HN 0.324 8.653 8.310 0.033 0.000 0.459 52 H N -7.004 111.945 119.070 -0.202 0.000 2.947 52 H HA 0.050 4.545 4.556 -0.102 0.000 0.273 52 H C -2.241 172.947 175.328 -0.233 0.000 1.283 52 H CA -1.186 54.777 56.048 -0.143 0.000 1.490 52 H CB 0.341 30.093 29.762 -0.017 0.000 1.935 52 H HN -0.743 7.498 8.280 -0.066 0.000 0.501 53 F N 1.203 120.989 119.950 -0.273 0.000 2.472 53 F HA -0.194 4.102 4.527 -0.384 0.000 0.312 53 F C 0.955 176.562 175.800 -0.323 0.000 1.256 53 F CA 1.212 59.028 58.000 -0.308 0.000 1.275 53 F CB 0.348 39.240 39.000 -0.180 0.000 1.228 53 F HN 0.110 8.631 8.300 0.369 0.000 0.567 54 G N -0.829 107.959 108.800 -0.021 0.000 2.888 54 G HA2 -0.347 3.617 3.960 -0.016 0.000 0.441 54 G HA3 -0.347 3.601 3.960 -0.020 0.000 0.441 54 G C -1.528 173.256 174.900 -0.193 0.000 1.461 54 G CA -0.871 44.188 45.100 -0.067 0.000 0.897 54 G HN -0.335 7.990 8.290 0.058 0.000 0.547 55 K N -1.441 118.913 120.400 -0.077 0.000 2.159 55 K HA -0.199 4.202 4.320 -0.100 -0.141 0.242 55 K C 0.384 176.973 176.600 -0.019 0.000 1.043 55 K CA 0.675 56.928 56.287 -0.057 0.000 0.856 55 K CB 0.591 33.108 32.500 0.029 0.000 1.072 55 K HN 0.104 8.351 8.250 -0.006 0.000 0.514 56 c N 0.000 118.641 118.600 0.068 0.000 0.000 56 c HA 0.000 4.839 4.570 0.449 0.000 0.000 56 c CA 0.000 56.481 56.329 0.253 0.000 0.000 56 c CB 0.000 42.597 42.510 0.145 0.000 0.000 56 c HN 0.000 8.247 8.230 0.029 0.000 0.000