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 1tap_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNRLcIKPRD WIDEcDSNEG GERAYFRNGK GGcDSFWIcP EDHTGADYYS DATA SEQUENCE SYRDcFNAcI 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 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 1 Y C 0.000 175.907 175.900 0.011 0.000 1.272 1 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 2 N N 2.013 120.417 118.700 -0.492 0.000 2.695 2 N HA -0.242 4.083 4.740 -0.691 0.000 0.281 2 N C -0.961 174.433 175.510 -0.192 0.000 1.648 2 N CA 0.594 53.322 53.050 -0.538 0.000 1.250 2 N CB 0.331 38.523 38.487 -0.491 0.000 0.876 2 N HN 0.159 8.053 8.380 -0.811 0.000 0.473 3 R N 2.323 122.731 120.500 -0.153 0.000 2.747 3 R HA 0.013 4.323 4.340 -0.050 0.000 0.278 3 R C 1.635 177.914 176.300 -0.036 0.000 1.153 3 R CA -0.468 55.590 56.100 -0.068 0.000 1.206 3 R CB 0.923 31.190 30.300 -0.055 0.000 1.161 3 R HN 0.153 8.302 8.270 -0.203 0.000 0.589 4 L N -0.511 120.695 121.223 -0.028 0.000 2.051 4 L HA -0.300 4.092 4.340 0.087 0.000 0.214 4 L C 0.976 177.790 176.870 -0.093 0.000 1.076 4 L CA 2.705 57.533 54.840 -0.019 0.000 0.758 4 L CB -0.526 41.460 42.059 -0.122 0.000 0.890 4 L HN 0.438 8.646 8.230 -0.038 0.000 0.433 5 c N -2.357 116.183 118.600 -0.100 0.000 2.413 5 c HA -0.203 4.258 4.570 -0.182 0.000 0.292 5 c C -0.784 173.330 174.090 0.040 0.000 1.435 5 c CA 0.274 56.571 56.329 -0.053 0.000 1.791 5 c CB -1.114 41.449 42.510 0.089 0.000 1.784 5 c HN -0.007 8.177 8.230 -0.056 0.012 0.548 6 I N -1.890 118.732 120.570 0.087 0.000 2.468 6 I HA 0.204 4.419 4.170 0.076 0.000 0.285 6 I C -1.912 174.227 176.117 0.037 0.000 1.039 6 I CA -1.323 60.001 61.300 0.041 0.000 1.074 6 I CB 1.741 39.644 38.000 -0.161 0.000 1.228 6 I HN -0.210 7.829 8.210 0.032 0.190 0.436 7 K N 7.550 127.904 120.400 -0.078 0.000 2.284 7 K HA 0.266 4.512 4.320 -0.123 0.000 0.287 7 K C -1.410 175.073 176.600 -0.196 0.000 1.081 7 K CA -3.384 52.749 56.287 -0.257 0.000 0.910 7 K CB 0.247 32.306 32.500 -0.735 0.000 1.088 7 K HN 0.172 8.321 8.250 -0.167 0.000 0.478 8 P HA 0.126 4.533 4.420 -0.022 0.000 0.273 8 P C -1.094 176.163 177.300 -0.072 0.000 1.428 8 P CA -0.217 62.856 63.100 -0.045 0.000 0.995 8 P CB -0.474 31.245 31.700 0.031 0.000 1.286 9 R N 3.724 124.165 120.500 -0.099 0.000 5.875 9 R HA -0.105 4.232 4.340 -0.005 0.000 0.281 9 R C -1.335 174.905 176.300 -0.099 0.000 0.784 9 R CA -0.005 56.052 56.100 -0.072 0.000 1.503 9 R CB 0.706 30.980 30.300 -0.043 0.000 1.352 9 R HN -0.392 7.820 8.270 -0.096 0.000 0.703 10 D N 1.515 121.931 120.400 0.026 0.000 2.393 10 D HA -0.275 4.439 4.640 0.122 0.000 0.220 10 D C 0.140 176.610 176.300 0.283 0.000 0.974 10 D CA 0.843 54.914 54.000 0.119 0.000 0.931 10 D CB -0.047 40.810 40.800 0.094 0.000 0.889 10 D HN 0.386 8.777 8.370 0.034 0.000 0.512 11 W N -3.520 117.707 121.300 -0.120 0.000 8.123 11 W HA -0.392 4.212 4.660 -0.093 0.000 0.415 11 W C -0.914 175.522 176.519 -0.138 0.000 1.601 11 W CA -0.562 56.693 57.345 -0.150 0.000 1.291 11 W CB -3.023 26.307 29.460 -0.216 0.000 2.804 11 W HN -0.429 7.784 8.180 0.217 0.098 1.747 12 I N -3.219 117.361 120.570 0.018 0.000 7.063 12 I HA -0.555 3.610 4.170 -0.008 0.000 0.126 12 I C 0.154 176.193 176.117 -0.129 0.000 1.739 12 I CA 0.752 62.014 61.300 -0.064 0.000 2.259 12 I CB -2.156 35.786 38.000 -0.095 0.000 3.408 12 I HN -0.426 7.808 8.210 0.085 0.027 0.232 13 D N 2.929 123.331 120.400 0.004 0.000 2.736 13 D HA -0.059 4.598 4.640 0.028 0.000 0.228 13 D C -0.178 176.182 176.300 0.100 0.000 1.077 13 D CA 1.046 55.097 54.000 0.084 0.000 1.096 13 D CB -2.041 38.887 40.800 0.213 0.000 1.138 13 D HN -0.220 8.201 8.370 0.086 0.000 0.461 14 E N -4.414 115.810 120.200 0.039 0.000 2.629 14 E HA 0.093 4.484 4.350 0.068 0.000 0.203 14 E C 0.702 177.268 176.600 -0.056 0.000 0.939 14 E CA -0.154 56.258 56.400 0.021 0.000 1.439 14 E CB 0.828 30.529 29.700 0.002 0.000 1.490 14 E HN -0.053 8.203 8.360 -0.037 0.082 0.804 15 c N 4.376 122.918 118.600 -0.097 0.000 2.734 15 c HA 0.075 4.602 4.570 -0.182 -0.066 0.398 15 c C 0.424 174.295 174.090 -0.365 0.000 1.090 15 c CA 1.211 57.431 56.329 -0.181 0.000 1.251 15 c CB -3.292 39.116 42.510 -0.170 0.000 1.789 15 c HN -0.386 7.791 8.230 -0.088 0.000 0.556 16 D N 5.043 125.152 120.400 -0.485 0.000 2.356 16 D HA -0.081 3.774 4.640 -1.307 0.000 0.258 16 D C -0.928 174.476 176.300 -1.494 0.000 1.279 16 D CA -0.864 52.569 54.000 -0.945 0.000 1.016 16 D CB 1.811 42.375 40.800 -0.394 0.000 1.107 16 D HN -0.158 8.014 8.370 -0.298 0.020 0.544 17 S N -1.628 113.056 115.700 -1.693 0.000 2.596 17 S HA -0.178 3.004 4.470 -2.146 0.000 0.298 17 S C 1.245 175.471 174.600 -0.624 0.000 1.255 17 S CA 2.061 59.449 58.200 -1.353 0.000 1.083 17 S CB -0.142 62.746 63.200 -0.519 0.000 0.837 17 S HN 0.116 7.732 8.310 -1.156 0.000 0.499 18 N N 4.293 122.719 118.700 -0.457 0.000 2.319 18 N HA -0.415 4.228 4.740 -0.162 0.000 0.215 18 N C 0.919 176.292 175.510 -0.229 0.000 1.091 18 N CA 3.460 56.368 53.050 -0.236 0.000 2.762 18 N CB -0.863 37.529 38.487 -0.159 0.000 0.823 18 N HN 0.824 8.886 8.380 -0.529 0.000 0.453 19 E N 2.410 122.436 120.200 -0.291 0.000 2.381 19 E HA -0.164 4.079 4.350 -0.179 0.000 0.198 19 E C -1.359 175.084 176.600 -0.263 0.000 1.204 19 E CA -0.280 55.972 56.400 -0.247 0.000 0.998 19 E CB -0.370 29.184 29.700 -0.244 0.000 1.080 19 E HN -0.215 7.797 8.360 -0.370 0.126 0.481 20 G N -4.223 104.425 108.800 -0.253 0.000 2.340 20 G HA2 0.026 3.894 3.960 -0.153 0.000 0.299 20 G HA3 0.026 4.027 3.960 -0.253 -0.193 0.299 20 G C -2.096 172.763 174.900 -0.067 0.000 1.291 20 G CA -0.880 44.105 45.100 -0.192 0.000 0.841 20 G HN -0.727 7.302 8.290 -0.234 0.121 0.500 21 G N -2.339 106.493 108.800 0.054 0.000 2.624 21 G HA2 0.044 4.083 3.960 0.130 0.000 0.217 21 G HA3 0.044 4.101 3.960 0.161 0.000 0.217 21 G C -0.859 174.241 174.900 0.334 0.000 1.506 21 G CA -0.835 44.363 45.100 0.164 0.000 1.072 21 G HN 0.133 8.521 8.290 0.038 -0.075 0.568 22 E N -0.854 119.544 120.200 0.329 0.000 2.392 22 E HA -0.086 4.502 4.350 0.396 0.000 0.256 22 E C -0.494 176.328 176.600 0.369 0.000 1.145 22 E CA -0.207 56.410 56.400 0.361 0.000 0.929 22 E CB 1.080 30.943 29.700 0.271 0.000 0.998 22 E HN 0.177 8.701 8.360 0.274 0.000 0.442 23 R N -0.907 119.668 120.500 0.125 0.000 2.490 23 R HA 0.108 4.251 4.340 -0.627 -0.178 0.280 23 R C -0.608 175.716 176.300 0.040 0.000 1.077 23 R CA 0.574 56.466 56.100 -0.347 0.000 1.065 23 R CB 1.008 30.922 30.300 -0.643 0.000 1.003 23 R HN 0.256 8.661 8.270 0.225 0.000 0.470 24 A N 2.447 125.308 122.820 0.069 0.000 2.515 24 A HA 0.573 5.305 4.320 0.493 -0.117 0.298 24 A C -2.403 175.299 177.584 0.197 0.000 1.059 24 A CA -1.466 50.820 52.037 0.415 0.000 0.698 24 A CB 3.949 23.437 19.000 0.814 0.000 1.289 24 A HN 0.310 8.413 8.150 -0.078 0.000 0.404 25 Y N -0.676 119.788 120.300 0.274 0.000 2.328 25 Y HA 0.182 4.777 4.550 0.075 0.000 0.336 25 Y C -1.931 173.956 175.900 -0.021 0.000 0.960 25 Y CA -0.668 57.503 58.100 0.118 0.000 1.134 25 Y CB 1.805 40.315 38.460 0.083 0.000 1.166 25 Y HN 0.032 8.641 8.280 0.548 0.000 0.464 26 F N 0.706 120.499 119.950 -0.261 0.000 2.790 26 F HA 0.450 4.986 4.527 -0.089 -0.062 0.337 26 F C -1.296 174.368 175.800 -0.226 0.000 1.163 26 F CA -1.552 56.270 58.000 -0.297 0.000 0.997 26 F CB 4.958 43.560 39.000 -0.664 0.000 1.437 26 F HN 0.585 8.905 8.300 0.033 0.000 0.512 27 R N 0.108 120.611 120.500 0.005 0.000 2.745 27 R HA 0.352 4.652 4.340 -0.067 0.000 0.290 27 R C -2.331 173.929 176.300 -0.067 0.000 1.260 27 R CA -1.406 54.654 56.100 -0.066 0.000 1.045 27 R CB 2.274 32.498 30.300 -0.128 0.000 1.257 27 R HN 0.761 9.066 8.270 0.058 0.000 0.400 28 N N 5.218 123.880 118.700 -0.063 0.000 2.476 28 N HA 0.054 4.754 4.740 -0.066 0.000 0.275 28 N C 0.760 176.246 175.510 -0.040 0.000 1.190 28 N CA -1.606 51.412 53.050 -0.052 0.000 0.977 28 N CB 0.416 38.882 38.487 -0.036 0.000 1.200 28 N HN -0.488 7.857 8.380 -0.059 0.000 0.515 29 G N -2.034 106.756 108.800 -0.017 0.000 3.392 29 G HA2 -0.043 3.901 3.960 -0.026 0.000 0.247 29 G HA3 -0.043 3.927 3.960 0.017 0.000 0.247 29 G C -0.883 174.018 174.900 0.002 0.000 1.161 29 G CA 0.365 45.461 45.100 -0.006 0.000 1.739 29 G HN 0.436 8.724 8.290 -0.003 0.000 0.619 30 K N 1.070 121.467 120.400 -0.005 0.000 2.218 30 K HA 0.133 4.459 4.320 0.010 0.000 0.222 30 K C 0.551 177.150 176.600 -0.001 0.000 1.030 30 K CA 0.246 56.535 56.287 0.004 0.000 0.946 30 K CB 1.221 33.727 32.500 0.010 0.000 1.000 30 K HN -0.206 8.056 8.250 -0.017 -0.022 0.461 31 G N -0.995 107.804 108.800 -0.002 0.000 4.003 31 G HA2 0.058 4.001 3.960 -0.030 0.000 0.234 31 G HA3 0.058 4.024 3.960 0.010 0.000 0.234 31 G C -1.230 173.684 174.900 0.024 0.000 3.841 31 G CA 0.359 45.458 45.100 -0.003 0.000 0.584 31 G HN -0.038 8.253 8.290 0.001 0.000 0.240 32 G N -1.015 107.789 108.800 0.006 0.000 2.325 32 G HA2 -0.037 3.975 3.960 0.086 0.000 0.297 32 G HA3 -0.037 4.001 3.960 0.129 0.000 0.297 32 G C -2.305 172.608 174.900 0.021 0.000 1.448 32 G CA 0.684 45.824 45.100 0.067 0.000 0.838 32 G HN -0.533 7.738 8.290 -0.030 0.000 0.579 33 c N -0.164 118.483 118.600 0.077 0.000 2.520 33 c HA 0.226 4.863 4.570 -0.025 -0.082 0.376 33 c C -0.220 173.931 174.090 0.100 0.000 1.268 33 c CA -0.234 56.126 56.329 0.051 0.000 2.414 33 c CB 0.596 43.132 42.510 0.044 0.000 2.521 33 c HN 0.463 8.826 8.230 0.222 0.000 0.618 34 D N 3.650 124.056 120.400 0.009 0.000 2.549 34 D HA 0.295 4.942 4.640 0.013 0.000 0.251 34 D C -1.261 174.924 176.300 -0.193 0.000 1.153 34 D CA -0.402 53.564 54.000 -0.057 0.000 0.861 34 D CB 3.106 43.843 40.800 -0.105 0.000 1.207 34 D HN 0.614 8.845 8.370 -0.030 0.121 0.543 35 S N 3.327 118.908 115.700 -0.198 0.000 2.562 35 S HA 0.724 5.026 4.470 -0.544 -0.159 0.275 35 S C -0.578 173.862 174.600 -0.268 0.000 1.281 35 S CA -0.361 57.557 58.200 -0.471 0.000 1.045 35 S CB 0.793 63.450 63.200 -0.905 0.000 0.962 35 S HN 0.258 8.516 8.310 -0.087 0.000 0.503 36 F N -1.426 118.341 119.950 -0.305 0.000 2.746 36 F HA 0.515 4.923 4.527 -0.198 0.000 0.378 36 F C -1.678 173.876 175.800 -0.409 0.000 1.165 36 F CA -2.889 54.992 58.000 -0.197 0.000 1.089 36 F CB 1.349 40.427 39.000 0.129 0.000 1.439 36 F HN 0.522 8.816 8.300 -0.009 0.000 0.516 37 W N -2.854 118.547 121.300 0.168 0.000 2.551 37 W HA 0.537 5.431 4.660 0.082 -0.185 0.330 37 W C 1.161 177.479 176.519 -0.336 0.000 1.063 37 W CA -1.000 56.337 57.345 -0.013 0.000 1.222 37 W CB 2.671 32.088 29.460 -0.072 0.000 1.349 37 W HN -0.013 8.313 8.180 0.243 0.000 0.536 38 I N 1.122 121.627 120.570 -0.109 0.000 2.500 38 I HA -0.176 2.899 4.170 -1.824 0.000 0.252 38 I C -0.019 175.698 176.117 -0.666 0.000 1.142 38 I CA 2.550 63.443 61.300 -0.677 0.000 1.451 38 I CB 0.572 38.516 38.000 -0.094 0.000 1.093 38 I HN 0.376 8.689 8.210 0.172 0.000 0.430 39 c N -2.711 115.740 118.600 -0.248 0.000 0.168 39 c HA -0.259 4.300 4.570 -0.125 -0.064 0.017 39 c C -0.940 173.084 174.090 -0.109 0.000 0.171 39 c CA 0.602 56.817 56.329 -0.190 0.000 0.499 39 c CB -0.879 41.465 42.510 -0.277 0.000 3.212 39 c HN 0.218 8.439 8.230 -0.046 -0.019 1.118 40 P HA -0.050 4.015 4.420 -0.592 0.000 0.225 40 P C 0.111 177.194 177.300 -0.362 0.000 1.148 40 P CA 1.191 64.055 63.100 -0.394 0.000 0.779 40 P CB 0.728 32.226 31.700 -0.337 0.000 0.780 41 E N -0.941 119.148 120.200 -0.185 0.000 2.001 41 E HA -0.266 4.011 4.350 -0.122 0.000 0.195 41 E C 0.799 177.387 176.600 -0.019 0.000 1.002 41 E CA 2.444 58.773 56.400 -0.118 0.000 0.819 41 E CB -0.095 29.529 29.700 -0.126 0.000 0.769 41 E HN -0.001 8.192 8.360 -0.188 0.054 0.454 42 D N -1.513 118.882 120.400 -0.008 0.000 2.845 42 D HA 0.135 4.866 4.640 0.153 0.000 0.235 42 D C -0.737 175.720 176.300 0.261 0.000 1.158 42 D CA -0.795 53.291 54.000 0.143 0.000 0.990 42 D CB -0.830 40.131 40.800 0.268 0.000 1.094 42 D HN -0.328 7.952 8.370 -0.151 0.000 0.486 43 H N 4.081 123.183 119.070 0.052 0.000 3.460 43 H HA 0.000 4.606 4.556 0.083 0.000 0.238 43 H C 0.372 175.749 175.328 0.081 0.000 1.752 43 H CA 0.248 56.334 56.048 0.064 0.000 1.503 43 H CB -1.143 28.637 29.762 0.030 0.000 1.830 43 H HN -0.048 8.326 8.280 0.272 0.070 0.614 44 T N 4.315 118.958 114.554 0.148 0.000 3.366 44 T HA 0.034 4.444 4.350 0.100 0.000 0.249 44 T C 0.892 175.576 174.700 -0.027 0.000 1.028 44 T CA -1.079 61.086 62.100 0.108 0.000 0.938 44 T CB 0.008 69.018 68.868 0.236 0.000 1.046 44 T HN 0.128 8.432 8.240 0.227 0.072 0.587 45 G N 2.658 111.413 108.800 -0.076 0.000 3.078 45 G HA2 -0.358 3.527 3.960 -0.125 0.000 0.227 45 G HA3 -0.358 3.518 3.960 -0.140 0.000 0.227 45 G C -0.866 173.911 174.900 -0.206 0.000 1.306 45 G CA 0.210 45.225 45.100 -0.140 0.000 0.841 45 G HN 0.230 8.377 8.290 -0.071 0.100 0.530 46 A N 1.306 123.933 122.820 -0.322 0.000 2.475 46 A HA -0.348 3.070 4.320 -1.503 0.000 0.295 46 A C -0.980 176.312 177.584 -0.486 0.000 1.457 46 A CA 0.365 52.079 52.037 -0.538 0.000 0.734 46 A CB -0.978 18.088 19.000 0.110 0.000 1.118 46 A HN -0.161 7.694 8.150 -0.331 0.096 0.400 47 D N 0.683 120.717 120.400 -0.610 0.000 2.455 47 D HA -0.041 4.457 4.640 -0.237 0.000 0.234 47 D C -1.615 174.415 176.300 -0.449 0.000 1.224 47 D CA -0.012 53.752 54.000 -0.394 0.000 0.999 47 D CB -0.916 39.712 40.800 -0.287 0.000 1.072 47 D HN 0.269 8.188 8.370 -0.752 0.000 0.514 48 Y N 0.522 120.703 120.300 -0.200 0.000 2.715 48 Y HA 0.206 4.333 4.550 -0.706 0.000 0.331 48 Y C -0.444 175.186 175.900 -0.450 0.000 1.197 48 Y CA -1.871 55.973 58.100 -0.427 0.000 1.079 48 Y CB 2.539 40.918 38.460 -0.135 0.000 1.298 48 Y HN -0.774 7.471 8.280 -0.058 0.000 0.477 49 Y N -0.216 120.038 120.300 -0.076 0.000 2.425 49 Y HA 0.064 4.597 4.550 -0.029 0.000 0.331 49 Y C 1.315 177.302 175.900 0.145 0.000 1.157 49 Y CA 1.050 59.134 58.100 -0.027 0.000 1.372 49 Y CB 0.118 38.506 38.460 -0.121 0.000 1.253 49 Y HN 0.344 8.216 8.280 -0.679 0.000 0.536 50 S N 2.361 118.210 115.700 0.248 0.000 2.433 50 S HA 0.018 4.680 4.470 0.321 0.000 0.216 50 S C -0.224 174.426 174.600 0.082 0.000 1.031 50 S CA 0.196 58.531 58.200 0.225 0.000 0.931 50 S CB 0.979 64.262 63.200 0.138 0.000 0.875 50 S HN 0.257 8.690 8.310 0.206 0.000 0.553 51 S N 1.471 117.142 115.700 -0.048 0.000 2.549 51 S HA 0.006 4.341 4.470 -0.225 0.000 0.279 51 S C 0.721 175.004 174.600 -0.529 0.000 1.321 51 S CA -0.787 57.280 58.200 -0.222 0.000 1.054 51 S CB 1.122 64.265 63.200 -0.095 0.000 0.899 51 S HN -0.616 7.710 8.310 0.028 0.000 0.497 52 Y N 8.157 127.878 120.300 -0.965 0.000 2.081 52 Y HA -0.497 3.315 4.550 -1.230 0.000 0.280 52 Y C 1.428 177.140 175.900 -0.313 0.000 1.163 52 Y CA 4.144 61.727 58.100 -0.863 0.000 1.135 52 Y CB -0.063 38.096 38.460 -0.502 0.000 0.970 52 Y HN 0.612 8.573 8.280 -0.531 0.000 0.498 53 R N -2.749 117.644 120.500 -0.179 0.000 2.127 53 R HA -0.379 3.875 4.340 -0.143 0.000 0.238 53 R C 1.963 178.125 176.300 -0.229 0.000 1.134 53 R CA 3.062 59.078 56.100 -0.140 0.000 0.975 53 R CB -1.320 28.968 30.300 -0.020 0.000 0.865 53 R HN 0.339 8.585 8.270 -0.039 0.000 0.447 54 D N 0.065 120.304 120.400 -0.268 0.000 2.084 54 D HA -0.205 4.274 4.640 -0.268 0.000 0.196 54 D C 1.839 177.724 176.300 -0.692 0.000 0.985 54 D CA 4.207 58.004 54.000 -0.337 0.000 0.826 54 D CB -0.099 40.609 40.800 -0.153 0.000 0.978 54 D HN -0.682 7.402 8.370 -0.248 0.138 0.456 55 c N 1.341 119.496 118.600 -0.741 0.000 2.393 55 c HA -0.400 3.249 4.570 -1.535 0.000 0.276 55 c C 1.375 175.074 174.090 -0.653 0.000 1.215 55 c CA 3.349 59.171 56.329 -0.845 0.000 1.743 55 c CB -2.050 40.259 42.510 -0.336 0.000 2.044 55 c HN -0.625 7.313 8.230 -0.488 0.000 0.464 56 F N 1.236 120.769 119.950 -0.695 0.000 2.046 56 F HA -0.452 3.798 4.527 -0.461 0.000 0.297 56 F C 1.554 177.128 175.800 -0.377 0.000 1.123 56 F CA 4.203 61.867 58.000 -0.561 0.000 1.199 56 F CB 0.135 38.703 39.000 -0.722 0.000 0.972 56 F HN 0.543 8.475 8.300 -0.613 0.000 0.474 57 N N -0.963 117.605 118.700 -0.219 0.000 2.244 57 N HA -0.257 4.411 4.740 -0.119 0.000 0.183 57 N C 1.781 177.123 175.510 -0.280 0.000 1.016 57 N CA 2.369 55.316 53.050 -0.172 0.000 0.866 57 N CB -0.384 38.053 38.487 -0.084 0.000 0.980 57 N HN 0.110 8.279 8.380 -0.159 0.115 0.430 58 A N -1.422 121.159 122.820 -0.399 0.000 1.872 58 A HA -0.133 4.041 4.320 -0.245 0.000 0.214 58 A C 0.933 178.325 177.584 -0.319 0.000 1.187 58 A CA 2.451 54.267 52.037 -0.369 0.000 0.614 58 A CB 0.407 19.041 19.000 -0.609 0.000 0.826 58 A HN 0.379 8.104 8.150 -0.505 0.122 0.442 59 c N -5.202 113.156 118.600 -0.404 0.000 3.336 59 c HA 0.208 4.640 4.570 -0.230 0.000 0.291 59 c C -0.747 173.124 174.090 -0.364 0.000 1.363 59 c CA -0.346 55.792 56.329 -0.318 0.000 1.737 59 c CB 0.359 42.706 42.510 -0.273 0.000 2.274 59 c HN 0.008 7.928 8.230 -0.517 0.000 0.663 60 I N 0.000 120.252 120.570 -0.530 0.000 2.984 60 I HA 0.000 3.920 4.170 -0.416 0.000 0.288 60 I CA 0.000 60.947 61.300 -0.589 0.000 1.566 60 I CB 0.000 37.261 38.000 -1.232 0.000 1.214 60 I HN 0.000 7.853 8.210 -0.595 0.000 0.494