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 1kun_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETDIcKLPKD EGTcRDFILK WYYDPNTKSc ARFWYGGcGG NENKFGSQKE DATA SEQUENCE cEKVcAPV 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 E HA 0.000 4.364 4.350 0.023 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.709 29.700 0.016 0.000 0.812 2 T N -2.315 112.250 114.554 0.019 0.000 3.897 2 T HA -0.330 4.032 4.350 0.019 0.000 0.353 2 T C -1.248 173.462 174.700 0.016 0.000 0.758 2 T CA 0.669 62.779 62.100 0.017 0.000 1.883 2 T CB -0.583 68.292 68.868 0.012 0.000 1.849 2 T HN -0.030 8.222 8.240 0.020 0.000 0.791 3 D N -2.171 118.243 120.400 0.022 0.000 2.441 3 D HA 0.164 4.810 4.640 0.010 0.000 0.287 3 D C 0.252 176.575 176.300 0.040 0.000 1.198 3 D CA -2.352 51.661 54.000 0.022 0.000 0.894 3 D CB -1.326 39.488 40.800 0.024 0.000 1.070 3 D HN -0.185 8.166 8.370 0.026 0.034 0.499 4 I N 0.241 120.837 120.570 0.043 0.000 2.358 4 I HA -0.510 3.701 4.170 0.069 0.000 0.257 4 I C 0.792 176.974 176.117 0.109 0.000 1.123 4 I CA 2.729 64.073 61.300 0.073 0.000 1.393 4 I CB 0.244 38.296 38.000 0.086 0.000 1.073 4 I HN 0.267 8.496 8.210 0.032 0.000 0.437 5 c N -3.821 114.828 118.600 0.083 0.000 2.409 5 c HA -0.237 4.468 4.570 0.225 0.000 0.288 5 c C 1.166 175.386 174.090 0.217 0.000 1.395 5 c CA 1.049 57.470 56.329 0.152 0.000 1.792 5 c CB -2.293 40.235 42.510 0.031 0.000 1.847 5 c HN 0.120 8.299 8.230 0.036 0.072 0.534 6 K N -1.808 118.675 120.400 0.138 0.000 2.404 6 K HA -0.029 4.364 4.320 0.122 0.000 0.194 6 K C -0.509 176.152 176.600 0.102 0.000 1.023 6 K CA 0.155 56.508 56.287 0.112 0.000 1.094 6 K CB 0.774 33.320 32.500 0.076 0.000 0.841 6 K HN -0.008 8.138 8.250 0.105 0.167 0.523 7 L N 2.639 123.931 121.223 0.115 0.000 2.292 7 L HA 0.341 4.718 4.340 0.063 0.000 0.284 7 L C -1.566 175.363 176.870 0.098 0.000 1.065 7 L CA -2.506 52.386 54.840 0.087 0.000 0.806 7 L CB -0.352 41.752 42.059 0.074 0.000 1.175 7 L HN -0.361 7.773 8.230 0.135 0.177 0.431 8 P HA 0.034 4.490 4.420 0.060 0.000 0.274 8 P C -1.066 176.130 177.300 -0.173 0.000 1.246 8 P CA -1.090 61.998 63.100 -0.019 0.000 0.795 8 P CB 0.902 32.575 31.700 -0.045 0.000 1.006 9 K N 0.273 120.385 120.400 -0.481 0.000 2.511 9 K HA -0.366 3.330 4.320 -1.040 0.000 0.277 9 K C -0.304 175.898 176.600 -0.665 0.000 1.025 9 K CA 0.989 56.672 56.287 -1.007 0.000 1.112 9 K CB -0.148 31.452 32.500 -1.500 0.000 0.859 9 K HN 0.160 8.145 8.250 -0.442 0.000 0.485 10 D N 7.559 127.553 120.400 -0.677 0.000 2.522 10 D HA 0.091 4.684 4.640 -0.080 0.000 0.218 10 D C -1.006 175.470 176.300 0.294 0.000 1.149 10 D CA -0.683 53.250 54.000 -0.113 0.000 0.981 10 D CB -0.066 40.778 40.800 0.073 0.000 1.041 10 D HN 0.483 8.287 8.370 -0.943 0.000 0.518 11 E N 4.711 125.054 120.200 0.239 0.000 2.422 11 E HA 0.140 5.021 4.350 0.594 -0.175 0.267 11 E C 0.922 177.694 176.600 0.287 0.000 1.466 11 E CA -1.415 55.237 56.400 0.419 0.000 1.767 11 E CB -1.478 28.455 29.700 0.388 0.000 1.471 11 E HN -0.131 8.272 8.360 0.071 0.000 0.446 12 G N 0.818 109.715 108.800 0.162 0.000 2.055 12 G HA2 -0.387 3.733 3.960 0.055 0.000 0.260 12 G HA3 -0.387 3.702 3.960 -0.037 -0.152 0.260 12 G C -0.244 174.634 174.900 -0.037 0.000 0.670 12 G CA 0.916 46.031 45.100 0.025 0.000 0.810 12 G HN -0.053 8.282 8.290 0.245 0.103 0.451 13 T N -1.689 112.926 114.554 0.101 0.000 2.542 13 T HA -0.491 4.071 4.350 0.354 0.000 0.429 13 T C -0.631 174.091 174.700 0.037 0.000 0.776 13 T CA 1.334 63.527 62.100 0.155 0.000 3.782 13 T CB -0.895 68.032 68.868 0.099 0.000 0.753 13 T HN -0.286 7.986 8.240 0.157 0.063 0.254 14 c N 1.116 119.602 118.600 -0.189 0.000 3.925 14 c HA 0.252 4.755 4.570 -0.111 0.000 0.259 14 c C -0.486 173.439 174.090 -0.275 0.000 3.437 14 c CA -1.871 54.297 56.329 -0.268 0.000 1.834 14 c CB 2.582 44.868 42.510 -0.373 0.000 3.946 14 c HN 0.143 8.089 8.230 -0.435 0.023 0.494 15 R N 0.812 121.132 120.500 -0.301 0.000 2.476 15 R HA 0.238 4.632 4.340 0.090 0.000 0.276 15 R C -1.331 174.883 176.300 -0.143 0.000 0.941 15 R CA 0.637 56.668 56.100 -0.115 0.000 1.088 15 R CB 0.415 30.690 30.300 -0.042 0.000 1.216 15 R HN 0.509 8.594 8.270 -0.310 0.000 0.533 16 D N -2.213 117.968 120.400 -0.365 0.000 2.538 16 D HA 0.016 4.615 4.640 -0.069 0.000 0.231 16 D C -0.508 175.667 176.300 -0.210 0.000 1.229 16 D CA -1.509 52.357 54.000 -0.224 0.000 0.828 16 D CB -0.681 39.998 40.800 -0.202 0.000 1.035 16 D HN -0.443 7.568 8.370 -0.599 0.000 0.495 17 F N -0.774 119.141 119.950 -0.059 0.000 2.224 17 F HA -0.306 4.377 4.527 0.022 -0.143 0.374 17 F C 0.229 176.210 175.800 0.301 0.000 1.019 17 F CA 0.985 59.018 58.000 0.056 0.000 0.917 17 F CB -0.900 38.084 39.000 -0.027 0.000 0.799 17 F HN -0.350 7.585 8.300 -0.609 0.000 0.506 18 I N 3.786 124.591 120.570 0.393 0.000 2.750 18 I HA 0.334 4.834 4.170 0.549 0.000 0.308 18 I C -2.204 173.975 176.117 0.105 0.000 1.016 18 I CA -2.307 59.214 61.300 0.368 0.000 1.098 18 I CB 4.326 42.454 38.000 0.213 0.000 1.279 18 I HN 0.725 9.043 8.210 0.180 0.000 0.454 19 L N 4.044 125.068 121.223 -0.331 0.000 2.331 19 L HA 0.729 4.653 4.340 -1.047 -0.211 0.278 19 L C -1.542 175.009 176.870 -0.533 0.000 1.106 19 L CA -0.619 53.728 54.840 -0.823 0.000 0.824 19 L CB 0.720 42.106 42.059 -1.122 0.000 1.142 19 L HN 0.123 8.247 8.230 -0.176 0.000 0.443 20 K N 2.351 122.303 120.400 -0.748 0.000 2.283 20 K HA 0.349 4.545 4.320 -0.208 0.000 0.257 20 K C -1.603 174.764 176.600 -0.388 0.000 1.066 20 K CA -1.392 54.602 56.287 -0.488 0.000 0.891 20 K CB 4.391 36.589 32.500 -0.503 0.000 1.438 20 K HN 0.658 8.160 8.250 -1.062 0.110 0.464 21 W N -2.786 118.557 121.300 0.072 0.000 2.573 21 W HA 0.691 5.760 4.660 0.311 -0.222 0.326 21 W C -0.274 176.619 176.519 0.625 0.000 1.049 21 W CA -1.143 56.393 57.345 0.317 0.000 1.220 21 W CB 2.711 32.305 29.460 0.224 0.000 1.373 21 W HN 0.740 9.038 8.180 0.399 0.122 0.507 22 Y N -0.000 120.698 120.300 0.664 0.000 2.545 22 Y HA 0.522 5.536 4.550 0.648 -0.076 0.348 22 Y C -2.806 173.353 175.900 0.433 0.000 1.002 22 Y CA -2.776 55.632 58.100 0.513 0.000 1.039 22 Y CB 3.771 42.299 38.460 0.113 0.000 1.271 22 Y HN 1.030 9.653 8.280 0.749 0.106 0.467 23 Y N 3.593 123.869 120.300 -0.040 0.000 2.336 23 Y HA 0.257 4.869 4.550 -0.253 -0.214 0.335 23 Y C -1.338 174.287 175.900 -0.457 0.000 1.046 23 Y CA -0.372 57.594 58.100 -0.224 0.000 1.198 23 Y CB 1.706 40.179 38.460 0.022 0.000 1.182 23 Y HN 0.475 9.508 8.280 0.562 -0.415 0.502 24 D N 7.153 126.983 120.400 -0.950 0.000 2.485 24 D HA 0.422 4.884 4.640 -0.296 0.000 0.229 24 D C -0.748 175.207 176.300 -0.575 0.000 1.101 24 D CA -3.703 49.937 54.000 -0.600 0.000 0.906 24 D CB 1.588 42.089 40.800 -0.499 0.000 1.019 24 D HN 0.381 8.151 8.370 -0.999 0.000 0.516 25 P HA -0.331 4.034 4.420 -0.093 0.000 0.221 25 P C 0.615 177.851 177.300 -0.106 0.000 1.151 25 P CA 2.251 65.279 63.100 -0.120 0.000 0.843 25 P CB 0.222 31.959 31.700 0.061 0.000 0.778 26 N N -4.274 114.365 118.700 -0.102 0.000 2.142 26 N HA -0.295 4.425 4.740 -0.033 0.000 0.186 26 N C 0.838 176.298 175.510 -0.084 0.000 1.023 26 N CA 2.523 55.536 53.050 -0.061 0.000 0.852 26 N CB -0.478 37.988 38.487 -0.034 0.000 0.998 26 N HN 0.287 8.612 8.380 -0.109 -0.010 0.424 27 T N -4.540 109.927 114.554 -0.145 0.000 2.925 27 T HA 0.033 4.334 4.350 -0.081 0.000 0.245 27 T C 0.354 174.960 174.700 -0.156 0.000 1.025 27 T CA 0.901 62.922 62.100 -0.133 0.000 1.149 27 T CB 1.943 70.725 68.868 -0.144 0.000 0.866 27 T HN -0.370 8.012 8.240 -0.197 -0.260 0.437 28 K N -2.756 117.452 120.400 -0.319 0.000 3.287 28 K HA -0.331 3.480 4.320 -0.960 -0.067 0.268 28 K C -2.080 174.336 176.600 -0.307 0.000 1.273 28 K CA 0.751 56.797 56.287 -0.400 0.000 0.795 28 K CB -1.214 31.285 32.500 -0.001 0.000 1.564 28 K HN 0.548 8.543 8.250 -0.426 0.000 0.534 29 S N -3.704 111.731 115.700 -0.443 0.000 3.081 29 S HA 0.410 4.885 4.470 0.008 0.000 0.316 29 S C -2.102 172.363 174.600 -0.226 0.000 1.089 29 S CA -1.641 56.460 58.200 -0.166 0.000 0.897 29 S CB 2.640 65.788 63.200 -0.087 0.000 1.358 29 S HN -0.360 7.622 8.310 -0.545 0.000 0.678 30 c N -0.108 118.473 118.600 -0.032 0.000 2.898 30 c HA 0.882 5.485 4.570 -0.219 -0.164 0.304 30 c C -1.041 173.196 174.090 0.245 0.000 1.237 30 c CA -0.355 56.008 56.329 0.055 0.000 1.529 30 c CB 3.792 46.470 42.510 0.279 0.000 2.021 30 c HN 0.041 8.286 8.230 0.025 0.000 0.474 31 A N 2.470 125.376 122.820 0.142 0.000 2.387 31 A HA 0.585 4.971 4.320 0.110 0.000 0.303 31 A C -2.755 174.850 177.584 0.035 0.000 1.145 31 A CA -1.935 50.184 52.037 0.136 0.000 0.801 31 A CB 2.707 21.812 19.000 0.176 0.000 1.342 31 A HN 0.953 9.058 8.150 -0.075 0.000 0.440 32 R N -0.263 120.054 120.500 -0.306 0.000 2.265 32 R HA 0.894 4.997 4.340 -0.743 -0.209 0.319 32 R C -0.417 175.785 176.300 -0.164 0.000 1.006 32 R CA 0.024 55.794 56.100 -0.549 0.000 0.880 32 R CB 0.589 30.389 30.300 -0.834 0.000 1.077 32 R HN 0.277 8.398 8.270 -0.247 0.000 0.454 33 F N 0.541 120.298 119.950 -0.322 0.000 2.790 33 F HA 0.386 4.764 4.527 -0.249 0.000 0.337 33 F C -2.559 173.037 175.800 -0.340 0.000 1.163 33 F CA -2.327 55.526 58.000 -0.246 0.000 0.997 33 F CB 3.222 42.168 39.000 -0.091 0.000 1.437 33 F HN 0.734 8.798 8.300 -0.394 0.000 0.512 34 W N -0.152 121.218 121.300 0.117 0.000 2.175 34 W HA 0.367 5.130 4.660 -0.083 -0.153 0.350 34 W C -0.878 175.778 176.519 0.229 0.000 0.877 34 W CA -1.473 55.914 57.345 0.070 0.000 1.544 34 W CB -0.098 29.453 29.460 0.152 0.000 1.585 34 W HN 0.107 8.955 8.180 0.583 -0.318 0.347 35 Y N 3.656 123.944 120.300 -0.020 0.000 2.300 35 Y HA 0.490 5.495 4.550 0.454 -0.182 0.328 35 Y C -1.794 174.131 175.900 0.040 0.000 1.270 35 Y CA -1.410 56.805 58.100 0.192 0.000 1.352 35 Y CB 2.405 40.903 38.460 0.062 0.000 1.286 35 Y HN -0.078 8.034 8.280 -0.281 0.000 0.536 36 G N 0.732 108.851 108.800 -1.136 0.000 2.566 36 G HA2 0.232 3.556 3.960 -1.257 0.000 0.311 36 G HA3 0.232 3.573 3.960 -1.033 0.000 0.311 36 G C -0.686 173.526 174.900 -1.146 0.000 1.322 36 G CA -1.282 43.057 45.100 -1.269 0.000 0.969 36 G HN -0.208 7.765 8.290 -0.528 0.000 0.490 37 G N 2.495 110.813 108.800 -0.804 0.000 2.469 37 G HA2 -0.264 3.746 3.960 0.083 0.000 0.220 37 G HA3 -0.264 3.695 3.960 -0.134 -0.080 0.220 37 G C 0.165 175.014 174.900 -0.085 0.000 1.136 37 G CA 2.131 47.108 45.100 -0.206 0.000 0.759 37 G HN 0.218 8.615 8.290 -0.772 -0.570 0.562 38 c N -1.705 116.809 118.600 -0.143 0.000 2.520 38 c HA 0.347 4.899 4.570 -0.030 0.000 0.291 38 c C 1.654 175.719 174.090 -0.043 0.000 1.364 38 c CA -0.667 55.621 56.329 -0.068 0.000 1.781 38 c CB 0.450 42.917 42.510 -0.072 0.000 2.171 38 c HN -0.167 7.922 8.230 -0.235 0.000 0.516 39 G N 2.660 111.424 108.800 -0.061 0.000 3.939 39 G HA2 0.241 4.197 3.960 -0.005 0.000 0.268 39 G HA3 0.241 4.192 3.960 -0.015 0.000 0.268 39 G C -1.504 173.400 174.900 0.007 0.000 1.172 39 G CA -0.589 44.500 45.100 -0.018 0.000 1.614 39 G HN -0.222 8.002 8.290 -0.110 0.000 0.639 40 G N 0.724 109.541 108.800 0.029 0.000 3.176 40 G HA2 0.361 4.390 3.960 0.059 0.000 0.272 40 G HA3 0.361 4.611 3.960 0.115 -0.221 0.272 40 G C -2.274 172.665 174.900 0.064 0.000 1.349 40 G CA -1.012 44.129 45.100 0.069 0.000 0.953 40 G HN -0.776 7.461 8.290 0.025 0.068 0.559 41 N N -3.627 115.115 118.700 0.070 0.000 3.002 41 N HA 0.107 4.869 4.740 0.037 0.000 0.331 41 N C -0.527 175.005 175.510 0.037 0.000 1.384 41 N CA -1.227 51.849 53.050 0.043 0.000 0.780 41 N CB 2.155 40.658 38.487 0.027 0.000 1.492 41 N HN -0.413 8.534 8.380 0.090 -0.512 0.608 42 E N -4.389 115.816 120.200 0.009 0.000 2.465 42 E HA -0.046 4.264 4.350 -0.067 0.000 0.195 42 E C -0.342 176.188 176.600 -0.117 0.000 1.028 42 E CA -0.130 56.242 56.400 -0.048 0.000 0.899 42 E CB -1.059 28.620 29.700 -0.035 0.000 1.032 42 E HN 0.254 8.624 8.360 0.017 0.000 0.468 43 N N 2.926 121.606 118.700 -0.034 0.000 3.245 43 N HA -0.033 4.715 4.740 0.014 0.000 0.296 43 N C -2.177 173.323 175.510 -0.017 0.000 1.254 43 N CA -0.805 52.263 53.050 0.030 0.000 1.190 43 N CB -1.047 37.557 38.487 0.196 0.000 1.460 43 N HN -0.118 8.640 8.380 0.005 -0.375 0.538 44 K N 0.321 120.471 120.400 -0.417 0.000 2.690 44 K HA 0.478 5.111 4.320 0.281 -0.144 0.243 44 K C -1.613 174.576 176.600 -0.685 0.000 0.982 44 K CA -1.359 54.784 56.287 -0.239 0.000 0.955 44 K CB 0.908 33.380 32.500 -0.047 0.000 1.185 44 K HN -0.245 7.505 8.250 -0.689 0.087 0.467 45 F N 2.414 122.476 119.950 0.187 0.000 2.518 45 F HA 0.509 5.136 4.527 0.038 -0.078 0.338 45 F C 1.008 176.886 175.800 0.131 0.000 1.065 45 F CA -1.550 56.518 58.000 0.114 0.000 1.012 45 F CB 2.718 41.798 39.000 0.134 0.000 1.297 45 F HN 1.082 9.451 8.300 0.298 0.110 0.489 46 G N -1.450 107.515 108.800 0.274 0.000 2.545 46 G HA2 0.021 4.089 3.960 0.180 0.000 0.212 46 G HA3 0.021 4.053 3.960 0.121 0.000 0.212 46 G C -1.299 173.764 174.900 0.270 0.000 1.144 46 G CA 0.222 45.446 45.100 0.206 0.000 0.813 46 G HN 0.739 9.632 8.290 0.293 -0.427 0.531 47 S N -3.057 112.654 115.700 0.019 0.000 2.541 47 S HA 0.239 4.144 4.470 -0.942 0.000 0.271 47 S C -1.142 172.927 174.600 -0.885 0.000 1.133 47 S CA -1.591 56.265 58.200 -0.573 0.000 0.876 47 S CB 2.947 65.965 63.200 -0.305 0.000 1.105 47 S HN -0.888 7.465 8.310 0.072 0.000 0.470 48 Q N 3.969 122.758 119.800 -1.685 0.000 2.133 48 Q HA -0.484 3.526 4.340 -0.551 0.000 0.208 48 Q C 1.109 176.824 176.000 -0.475 0.000 0.991 48 Q CA 4.680 59.920 55.803 -0.938 0.000 0.867 48 Q CB -0.127 27.980 28.738 -1.051 0.000 0.911 48 Q HN 0.712 7.343 8.270 -2.730 0.000 0.417 49 K N -2.673 117.467 120.400 -0.433 0.000 2.113 49 K HA -0.326 3.850 4.320 -0.240 0.000 0.208 49 K C 2.251 178.705 176.600 -0.243 0.000 1.047 49 K CA 2.886 59.011 56.287 -0.271 0.000 0.928 49 K CB -1.060 31.310 32.500 -0.217 0.000 0.716 49 K HN 0.197 8.122 8.250 -0.528 0.008 0.446 50 E N -0.136 119.919 120.200 -0.241 0.000 2.031 50 E HA -0.294 3.963 4.350 -0.155 0.000 0.193 50 E C 1.925 178.266 176.600 -0.431 0.000 0.994 50 E CA 2.991 59.269 56.400 -0.204 0.000 0.800 50 E CB 0.033 29.702 29.700 -0.052 0.000 0.752 50 E HN -0.248 7.843 8.360 -0.257 0.115 0.447 51 c N 0.745 118.986 118.600 -0.598 0.000 2.349 51 c HA -0.491 2.839 4.570 -2.068 0.000 0.274 51 c C 1.603 175.369 174.090 -0.539 0.000 1.178 51 c CA 3.681 59.442 56.329 -0.946 0.000 1.769 51 c CB -2.034 40.243 42.510 -0.390 0.000 2.047 51 c HN -0.547 7.456 8.230 -0.378 0.000 0.448 52 E N -0.262 119.749 120.200 -0.316 0.000 2.171 52 E HA -0.398 3.865 4.350 -0.145 0.000 0.197 52 E C 1.650 178.121 176.600 -0.214 0.000 0.997 52 E CA 2.627 58.906 56.400 -0.202 0.000 0.810 52 E CB -0.330 29.273 29.700 -0.163 0.000 0.738 52 E HN 0.332 8.510 8.360 -0.302 0.000 0.467 53 K N -3.296 116.957 120.400 -0.244 0.000 2.314 53 K HA -0.092 4.138 4.320 -0.150 0.000 0.198 53 K C 0.604 177.081 176.600 -0.205 0.000 1.045 53 K CA 1.096 57.269 56.287 -0.189 0.000 0.988 53 K CB 0.505 32.914 32.500 -0.153 0.000 0.783 53 K HN -0.233 7.674 8.250 -0.286 0.171 0.484 54 V N -2.216 117.511 119.914 -0.313 0.000 2.575 54 V HA -0.088 3.942 4.120 -0.150 0.000 0.242 54 V C 0.345 176.270 176.094 -0.281 0.000 1.045 54 V CA 2.226 64.369 62.300 -0.262 0.000 1.065 54 V CB 1.303 32.926 31.823 -0.334 0.000 0.717 54 V HN -0.336 7.460 8.190 -0.437 0.132 0.467 55 c N -3.702 114.634 118.600 -0.440 0.000 2.683 55 c HA 0.147 4.482 4.570 -0.392 0.000 0.491 55 c C -0.584 173.229 174.090 -0.462 0.000 1.342 55 c CA -0.917 55.069 56.329 -0.571 0.000 2.476 55 c CB 1.574 43.396 42.510 -1.146 0.000 3.150 55 c HN -0.026 7.899 8.230 -0.509 0.000 0.551 56 A N 0.523 123.124 122.820 -0.365 0.000 3.938 56 A HA -0.191 4.139 4.320 -0.072 -0.053 0.617 56 A C -3.507 174.138 177.584 0.101 0.000 0.745 56 A CA 0.341 52.317 52.037 -0.101 0.000 0.311 56 A CB -2.028 16.906 19.000 -0.110 0.000 3.551 56 A HN -0.430 7.454 8.150 -0.443 0.000 0.519 57 P HA 0.596 5.303 4.420 0.151 -0.197 0.238 57 P C -1.805 175.522 177.300 0.044 0.000 1.758 57 P CA -0.816 62.336 63.100 0.086 0.000 1.142 57 P CB -0.516 31.207 31.700 0.039 0.000 1.722 58 V N 0.000 119.949 119.914 0.058 0.000 2.409 58 V HA 0.000 4.130 4.120 0.017 0.000 0.244 58 V CA 0.000 62.318 62.300 0.030 0.000 1.235 58 V CB 0.000 31.834 31.823 0.019 0.000 1.184 58 V HN 0.000 8.251 8.190 0.101 0.000 0.556