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 2rk1_1_A DATA FIRST_RESID 21 DATA SEQUENCE NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVQIYP DATA SEQUENCE VAALERIN 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.477 175.510 -0.056 0.000 1.280 21 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 21 N CB 0.000 nan 38.487 nan 0.000 1.341 22 A N -0.672 122.121 122.820 -0.045 0.000 2.477 22 A HA -0.020 4.423 4.320 0.009 -0.117 0.246 22 A C 0.725 178.290 177.584 -0.032 0.000 1.078 22 A CA 0.037 52.077 52.037 0.004 0.000 0.770 22 A CB 0.411 19.449 19.000 0.063 0.000 1.011 22 A HN 0.176 8.296 8.150 -0.050 0.000 0.494 23 T N 3.650 118.139 114.554 -0.110 0.000 2.777 23 T HA -0.165 4.004 4.350 -0.302 0.000 0.266 23 T C -0.183 174.220 174.700 -0.494 0.000 1.040 23 T CA 3.122 64.973 62.100 -0.415 0.000 1.141 23 T CB 0.539 68.975 68.868 -0.721 0.000 0.868 23 T HN 0.241 8.783 8.240 -0.040 -0.326 0.444 24 F N -2.862 117.034 119.950 -0.090 0.000 2.579 24 F HA 0.262 4.815 4.527 -0.132 -0.105 0.324 24 F C -0.483 175.302 175.800 -0.024 0.000 1.058 24 F CA -1.789 56.092 58.000 -0.198 0.000 0.944 24 F CB 2.851 41.500 39.000 -0.585 0.000 1.245 24 F HN -0.815 7.386 8.300 -0.165 0.000 0.477 25 G N -0.603 108.319 108.800 0.204 0.000 2.600 25 G HA2 0.293 4.376 3.960 0.205 0.000 0.303 25 G HA3 0.293 4.332 3.960 0.131 0.000 0.303 25 G C -1.006 173.990 174.900 0.158 0.000 1.253 25 G CA -2.174 43.030 45.100 0.173 0.000 0.974 25 G HN 0.377 9.110 8.290 0.193 -0.328 0.483 26 M N 0.127 119.827 119.600 0.168 0.000 2.261 26 M HA -0.591 4.111 4.480 0.173 -0.119 0.350 26 M C 1.746 178.101 176.300 0.093 0.000 1.343 26 M CA 0.861 56.250 55.300 0.148 0.000 1.003 26 M CB -1.473 31.215 32.600 0.147 0.000 1.848 26 M HN 0.195 8.589 8.290 0.173 0.000 0.456 27 G N 4.360 113.204 108.800 0.073 0.000 2.225 27 G HA2 -0.468 3.750 3.960 0.035 0.000 0.254 27 G HA3 -0.468 3.515 3.960 0.039 0.000 0.254 27 G C -0.488 174.418 174.900 0.009 0.000 0.988 27 G CA -0.297 44.826 45.100 0.038 0.000 0.625 27 G HN 0.685 9.025 8.290 0.083 0.000 0.527 28 D N 1.979 122.379 120.400 0.000 0.000 2.455 28 D HA -0.103 4.521 4.640 -0.027 0.000 0.241 28 D C -0.880 175.359 176.300 -0.101 0.000 1.138 28 D CA 1.435 55.407 54.000 -0.047 0.000 0.877 28 D CB 0.476 41.236 40.800 -0.067 0.000 1.187 28 D HN -0.469 7.853 8.370 0.021 0.061 0.451 29 R N 2.653 123.094 120.500 -0.098 0.000 2.234 29 R HA 0.358 4.818 4.340 -0.105 -0.183 0.324 29 R C -1.132 175.064 176.300 -0.173 0.000 1.054 29 R CA 0.313 56.346 56.100 -0.112 0.000 0.912 29 R CB 0.794 31.047 30.300 -0.078 0.000 1.030 29 R HN 0.455 8.680 8.270 -0.075 0.000 0.455 30 V N 1.163 120.959 119.914 -0.197 0.000 3.130 30 V HA 1.076 5.194 4.120 -0.249 -0.147 0.310 30 V C -2.368 173.649 176.094 -0.128 0.000 1.158 30 V CA -3.215 58.933 62.300 -0.253 0.000 1.029 30 V CB 4.376 35.901 31.823 -0.498 0.000 1.057 30 V HN 0.685 8.781 8.190 -0.156 0.000 0.436 31 R N -3.367 117.074 120.500 -0.098 0.000 2.774 31 R HA 0.828 5.332 4.340 -0.008 -0.168 0.272 31 R C -1.324 174.967 176.300 -0.016 0.000 1.000 31 R CA -2.379 53.700 56.100 -0.035 0.000 0.906 31 R CB 3.869 34.144 30.300 -0.041 0.000 1.227 31 R HN 0.539 8.740 8.270 -0.115 0.000 0.468 32 K N 1.487 121.887 120.400 0.000 0.000 2.401 32 K HA -0.010 4.438 4.320 -0.082 -0.177 0.278 32 K C 0.698 177.278 176.600 -0.032 0.000 1.018 32 K CA 0.808 57.058 56.287 -0.061 0.000 0.981 32 K CB 0.522 32.943 32.500 -0.132 0.000 0.933 32 K HN -0.041 8.232 8.250 0.038 0.000 0.477 33 K N 4.349 124.735 120.400 -0.024 0.000 2.155 33 K HA -0.139 4.181 4.320 0.001 0.000 0.203 33 K C 0.006 176.600 176.600 -0.009 0.000 1.052 33 K CA 2.179 58.464 56.287 -0.004 0.000 0.948 33 K CB 0.602 33.111 32.500 0.015 0.000 0.728 33 K HN 0.226 8.460 8.250 -0.026 0.000 0.448 34 S N -5.902 109.785 115.700 -0.020 0.000 2.643 34 S HA 0.084 4.550 4.470 -0.006 0.000 0.270 34 S C -0.803 173.787 174.600 -0.018 0.000 1.166 34 S CA -0.886 57.307 58.200 -0.011 0.000 0.815 34 S CB 2.309 65.508 63.200 -0.001 0.000 1.139 34 S HN -0.729 7.558 8.310 -0.038 0.000 0.472 35 G N 0.897 109.695 108.800 -0.003 0.000 2.547 35 G HA2 -0.328 3.638 3.960 0.011 0.000 0.271 35 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.271 35 G C -1.187 173.718 174.900 0.008 0.000 1.209 35 G CA -0.096 45.006 45.100 0.003 0.000 0.959 35 G HN 0.129 8.420 8.290 0.002 0.000 0.563 36 A N 1.226 124.055 122.820 0.014 0.000 2.540 36 A HA -0.037 4.317 4.320 0.057 0.000 0.239 36 A C -0.608 177.005 177.584 0.048 0.000 1.061 36 A CA -0.045 52.019 52.037 0.045 0.000 0.758 36 A CB 0.743 19.782 19.000 0.065 0.000 0.991 36 A HN 0.127 8.285 8.150 0.013 0.000 0.502 37 A N 1.075 123.951 122.820 0.094 0.000 2.322 37 A HA 0.040 4.399 4.320 0.065 0.000 0.269 37 A C -1.771 175.972 177.584 0.264 0.000 1.094 37 A CA -0.296 51.805 52.037 0.106 0.000 0.807 37 A CB 1.011 20.050 19.000 0.064 0.000 1.047 37 A HN 0.251 8.462 8.150 0.101 0.000 0.487 38 W N 0.185 121.453 121.300 -0.053 0.000 3.571 38 W HA 0.078 4.747 4.660 0.015 0.000 0.294 38 W C -2.888 173.609 176.519 -0.037 0.000 1.257 38 W CA -0.189 57.146 57.345 -0.016 0.000 1.206 38 W CB 2.647 32.113 29.460 0.011 0.000 1.325 38 W HN -0.100 8.176 8.180 0.160 0.000 0.546 39 Q N 4.176 123.752 119.800 -0.374 0.000 2.320 39 Q HA 0.895 5.367 4.340 -0.120 -0.204 0.272 39 Q C -2.207 173.591 176.000 -0.336 0.000 1.023 39 Q CA -0.741 54.916 55.803 -0.244 0.000 0.855 39 Q CB 3.581 32.207 28.738 -0.186 0.000 1.367 39 Q HN 0.246 8.047 8.270 -0.782 0.000 0.406 40 G N 2.712 111.404 108.800 -0.179 0.000 2.344 40 G HA2 0.152 4.188 3.960 -0.142 0.000 0.282 40 G HA3 0.152 4.251 3.960 -0.160 -0.236 0.282 40 G C -3.124 171.740 174.900 -0.061 0.000 1.281 40 G CA 0.811 45.828 45.100 -0.138 0.000 0.877 40 G HN 0.262 8.479 8.290 -0.122 0.000 0.494 41 Q N -0.874 118.913 119.800 -0.022 0.000 2.222 41 Q HA 0.765 5.298 4.340 -0.037 -0.215 0.252 41 Q C 0.393 176.422 176.000 0.047 0.000 0.926 41 Q CA -1.741 54.059 55.803 -0.005 0.000 0.899 41 Q CB 2.435 31.175 28.738 0.003 0.000 1.250 41 Q HN -0.275 7.988 8.270 -0.012 0.000 0.441 42 I N 2.853 123.440 120.570 0.028 0.000 2.668 42 I HA -0.224 4.194 4.170 0.145 -0.162 0.285 42 I C 0.992 177.195 176.117 0.145 0.000 1.168 42 I CA 1.028 62.390 61.300 0.104 0.000 1.424 42 I CB -1.364 36.682 38.000 0.077 0.000 1.377 42 I HN 0.392 8.589 8.210 -0.021 0.000 0.560 43 V N 2.344 122.366 119.914 0.179 0.000 3.398 43 V HA 0.504 4.707 4.120 0.138 0.000 0.298 43 V C -0.739 175.448 176.094 0.155 0.000 1.496 43 V CA -1.389 61.000 62.300 0.148 0.000 1.044 43 V CB 1.614 33.504 31.823 0.111 0.000 0.880 43 V HN 0.568 8.880 8.190 0.204 0.000 0.443 44 G N 0.144 109.080 108.800 0.227 0.000 2.340 44 G HA2 0.038 4.118 3.960 0.200 0.000 0.299 44 G HA3 0.038 4.004 3.960 0.010 0.000 0.299 44 G C -2.960 172.121 174.900 0.301 0.000 1.291 44 G CA 0.302 45.499 45.100 0.162 0.000 0.841 44 G HN -0.711 7.756 8.290 0.295 0.000 0.500 45 W N -2.682 118.703 121.300 0.141 0.000 3.137 45 W HA 0.678 5.481 4.660 -0.009 -0.149 0.324 45 W C -2.598 173.991 176.519 0.116 0.000 1.253 45 W CA -1.659 55.706 57.345 0.033 0.000 1.183 45 W CB 2.250 31.657 29.460 -0.087 0.000 1.424 45 W HN 0.048 7.877 8.180 -0.586 0.000 0.566 46 Y N -5.551 114.825 120.300 0.127 0.000 2.609 46 Y HA 0.349 4.924 4.550 0.042 0.000 0.336 46 Y C -3.094 172.895 175.900 0.149 0.000 1.129 46 Y CA -0.881 57.257 58.100 0.064 0.000 1.040 46 Y CB 1.598 39.996 38.460 -0.103 0.000 1.310 46 Y HN 0.103 8.311 8.280 0.048 0.100 0.460 47 C N 1.731 121.116 119.300 0.141 0.000 2.551 47 C HA 0.861 5.408 4.460 -0.150 -0.177 0.332 47 C C -0.829 174.206 174.990 0.075 0.000 1.139 47 C CA -1.135 57.888 59.018 0.009 0.000 1.328 47 C CB 2.546 30.321 27.740 0.057 0.000 1.903 47 C HN 0.288 8.673 8.230 0.258 0.000 0.459 48 T N 2.179 116.755 114.554 0.036 0.000 2.864 48 T HA 0.373 4.760 4.350 0.062 0.000 0.289 48 T C -0.602 174.111 174.700 0.022 0.000 1.082 48 T CA -2.945 59.191 62.100 0.059 0.000 1.009 48 T CB 2.167 71.095 68.868 0.100 0.000 1.234 48 T HN 0.301 8.407 8.240 -0.025 0.118 0.526 49 N N -0.396 118.318 118.700 0.024 0.000 2.166 49 N HA -0.223 4.521 4.740 0.006 0.000 0.186 49 N C 0.764 176.281 175.510 0.012 0.000 1.019 49 N CA 3.117 56.175 53.050 0.013 0.000 0.856 49 N CB -0.320 38.175 38.487 0.013 0.000 0.993 49 N HN 0.300 8.698 8.380 0.029 0.000 0.426 50 L N -2.959 118.278 121.223 0.023 0.000 2.313 50 L HA -0.023 4.329 4.340 0.019 0.000 0.214 50 L C 0.499 177.383 176.870 0.022 0.000 1.119 50 L CA 1.660 56.516 54.840 0.026 0.000 0.809 50 L CB 0.350 42.431 42.059 0.036 0.000 0.933 50 L HN -0.554 7.695 8.230 0.032 0.000 0.449 51 T N -1.562 112.999 114.554 0.011 0.000 3.317 51 T HA 0.506 4.836 4.350 -0.033 0.000 0.361 51 T C -1.434 173.192 174.700 -0.122 0.000 1.499 51 T CA -2.484 59.589 62.100 -0.046 0.000 1.529 51 T CB -0.097 68.753 68.868 -0.030 0.000 0.997 51 T HN -0.379 7.786 8.240 0.021 0.087 0.624 52 P HA -0.111 4.372 4.420 -0.069 -0.104 0.217 52 P C -0.491 176.721 177.300 -0.148 0.000 1.148 52 P CA 1.410 64.457 63.100 -0.088 0.000 0.828 52 P CB 0.542 32.209 31.700 -0.055 0.000 0.783 53 E N -3.026 117.060 120.200 -0.189 0.000 2.373 53 E HA 0.059 4.229 4.350 -0.300 0.000 0.251 53 E C -1.983 174.395 176.600 -0.369 0.000 0.923 53 E CA -0.822 55.424 56.400 -0.257 0.000 0.798 53 E CB 1.308 30.929 29.700 -0.132 0.000 1.303 53 E HN -0.507 7.729 8.360 -0.161 0.027 0.412 54 G N 4.548 112.930 108.800 -0.698 0.000 2.533 54 G HA2 0.840 4.820 3.960 -0.344 0.000 0.304 54 G HA3 0.840 3.850 3.960 -1.584 0.000 0.304 54 G C -2.511 172.014 174.900 -0.626 0.000 1.263 54 G CA -1.089 43.528 45.100 -0.805 0.000 0.964 54 G HN 0.311 8.166 8.290 -0.724 0.000 0.479 55 Y N -1.210 119.244 120.300 0.257 0.000 2.512 55 Y HA 0.286 5.195 4.550 0.370 -0.136 0.348 55 Y C -1.886 174.229 175.900 0.357 0.000 0.990 55 Y CA -1.477 56.837 58.100 0.357 0.000 1.033 55 Y CB 5.054 43.720 38.460 0.343 0.000 1.259 55 Y HN 0.410 8.928 8.280 0.397 0.000 0.461 56 A N 0.728 123.791 122.820 0.406 0.000 2.290 56 A HA 0.607 5.337 4.320 0.171 -0.308 0.310 56 A C -1.726 176.021 177.584 0.273 0.000 1.202 56 A CA -1.770 50.407 52.037 0.233 0.000 0.837 56 A CB 1.674 20.739 19.000 0.109 0.000 1.139 56 A HN 0.362 8.630 8.150 0.409 0.127 0.509 57 V N 4.491 124.580 119.914 0.291 0.000 2.483 57 V HA 0.458 5.297 4.120 0.276 -0.554 0.297 57 V C -1.528 174.852 176.094 0.478 0.000 1.027 57 V CA -1.019 61.505 62.300 0.373 0.000 0.855 57 V CB 3.225 35.346 31.823 0.496 0.000 0.995 57 V HN 0.612 8.958 8.190 0.259 0.000 0.424 58 E N 7.866 128.239 120.200 0.289 0.000 2.229 58 E HA 0.360 5.252 4.350 0.320 -0.350 0.283 58 E C -0.734 175.918 176.600 0.088 0.000 1.030 58 E CA -1.774 54.766 56.400 0.232 0.000 0.836 58 E CB 2.032 31.806 29.700 0.123 0.000 1.068 58 E HN 0.170 8.654 8.360 0.206 0.000 0.401 59 S N 6.705 122.390 115.700 -0.024 0.000 2.552 59 S HA -0.254 3.959 4.470 -0.736 -0.185 0.289 59 S C 0.762 175.211 174.600 -0.253 0.000 1.304 59 S CA 0.845 58.764 58.200 -0.469 0.000 1.063 59 S CB 0.918 63.730 63.200 -0.648 0.000 0.848 59 S HN 0.239 8.648 8.310 0.166 0.000 0.499 60 E N 7.465 127.492 120.200 -0.290 0.000 2.435 60 E HA -0.145 4.121 4.350 -0.139 0.000 0.195 60 E C 0.743 177.210 176.600 -0.221 0.000 1.029 60 E CA 1.674 57.956 56.400 -0.197 0.000 0.865 60 E CB 0.026 29.625 29.700 -0.168 0.000 0.833 60 E HN 0.074 8.220 8.360 -0.356 0.000 0.510 61 A N -0.233 122.378 122.820 -0.347 0.000 1.997 61 A HA 0.019 4.156 4.320 -0.304 0.000 0.212 61 A C -0.200 177.148 177.584 -0.393 0.000 1.178 61 A CA 1.146 52.925 52.037 -0.430 0.000 0.698 61 A CB 1.069 19.680 19.000 -0.648 0.000 0.842 61 A HN -0.320 7.533 8.150 -0.431 0.038 0.458 62 H N -1.685 117.301 119.070 -0.141 0.000 2.541 62 H HA 0.459 4.984 4.556 -0.051 0.000 0.246 62 H C -2.966 172.336 175.328 -0.042 0.000 1.341 62 H CA -3.838 52.166 56.048 -0.074 0.000 1.469 62 H CB -0.455 29.274 29.762 -0.056 0.000 1.472 62 H HN -0.358 7.779 8.280 -0.239 0.000 0.503 63 P HA -0.315 4.122 4.420 0.029 0.000 0.264 63 P C 0.193 177.532 177.300 0.066 0.000 1.183 63 P CA 1.045 64.171 63.100 0.044 0.000 0.763 63 P CB 0.158 31.872 31.700 0.024 0.000 0.807 64 G N 4.769 113.610 108.800 0.068 0.000 2.268 64 G HA2 -0.434 3.597 3.960 0.060 0.000 0.240 64 G HA3 -0.434 3.560 3.960 0.057 0.000 0.240 64 G C -0.234 174.727 174.900 0.102 0.000 1.010 64 G CA 0.219 45.361 45.100 0.070 0.000 0.618 64 G HN 0.584 9.265 8.290 0.063 -0.354 0.516 65 S N 2.996 118.788 115.700 0.153 0.000 2.448 65 S HA 0.102 4.685 4.470 0.188 0.000 0.279 65 S C -1.202 173.631 174.600 0.389 0.000 1.195 65 S CA -0.079 58.270 58.200 0.248 0.000 1.051 65 S CB 0.079 63.471 63.200 0.319 0.000 0.948 65 S HN -0.455 7.861 8.310 0.149 0.083 0.493 66 V N 7.464 127.544 119.914 0.276 0.000 2.540 66 V HA 0.533 5.097 4.120 0.406 -0.200 0.302 66 V C -0.464 175.647 176.094 0.028 0.000 1.035 66 V CA -1.276 61.170 62.300 0.244 0.000 0.873 66 V CB 2.505 34.392 31.823 0.107 0.000 0.992 66 V HN 0.438 8.732 8.190 0.175 0.000 0.428 67 Q N 5.473 125.190 119.800 -0.138 0.000 2.433 67 Q HA 0.490 4.573 4.340 -0.427 0.000 0.279 67 Q C -1.895 173.891 176.000 -0.357 0.000 1.105 67 Q CA -1.965 53.537 55.803 -0.502 0.000 0.815 67 Q CB 4.604 32.700 28.738 -1.069 0.000 1.403 67 Q HN 0.167 8.469 8.270 0.053 0.000 0.435 68 I N -4.712 115.528 120.570 -0.550 0.000 2.474 68 I HA 0.948 5.277 4.170 -0.084 -0.210 0.294 68 I C -0.988 174.735 176.117 -0.657 0.000 1.005 68 I CA -2.221 58.853 61.300 -0.377 0.000 1.113 68 I CB 2.414 40.104 38.000 -0.517 0.000 1.289 68 I HN 0.195 7.997 8.210 -0.679 0.000 0.436 69 Y N 3.763 124.210 120.300 0.245 0.000 2.562 69 Y HA 0.500 5.161 4.550 0.185 0.000 0.345 69 Y C -2.658 173.415 175.900 0.288 0.000 1.045 69 Y CA -2.318 55.917 58.100 0.225 0.000 1.028 69 Y CB 3.683 42.227 38.460 0.141 0.000 1.297 69 Y HN 0.572 9.066 8.280 0.356 0.000 0.463 70 P HA -0.005 4.580 4.420 0.091 -0.110 0.269 70 P C 0.341 177.823 177.300 0.302 0.000 1.215 70 P CA -0.085 63.144 63.100 0.216 0.000 0.780 70 P CB 0.629 32.427 31.700 0.163 0.000 0.898 71 V N 3.989 124.072 119.914 0.281 0.000 2.380 71 V HA -0.492 3.977 4.120 0.582 0.000 0.251 71 V C 1.345 177.590 176.094 0.251 0.000 1.063 71 V CA 3.687 66.209 62.300 0.370 0.000 1.055 71 V CB 0.169 32.152 31.823 0.267 0.000 0.657 71 V HN 0.186 8.484 8.190 0.180 0.000 0.455 72 A N -2.450 120.466 122.820 0.159 0.000 2.125 72 A HA -0.332 4.048 4.320 0.100 0.000 0.219 72 A C 0.718 178.376 177.584 0.123 0.000 1.156 72 A CA 2.387 54.493 52.037 0.116 0.000 0.671 72 A CB -1.121 17.927 19.000 0.079 0.000 0.794 72 A HN 0.351 8.583 8.150 0.138 0.000 0.459 73 A N -3.772 119.139 122.820 0.153 0.000 2.169 73 A HA -0.031 4.325 4.320 0.061 0.000 0.212 73 A C -1.488 176.142 177.584 0.075 0.000 1.153 73 A CA 0.600 52.694 52.037 0.094 0.000 0.756 73 A CB 0.614 19.669 19.000 0.091 0.000 0.813 73 A HN -0.331 7.901 8.150 0.194 0.035 0.471 74 L N -3.929 117.395 121.223 0.168 0.000 2.333 74 L HA 0.752 5.315 4.340 0.059 -0.187 0.269 74 L C -1.567 175.426 176.870 0.204 0.000 1.010 74 L CA -1.569 53.358 54.840 0.146 0.000 0.818 74 L CB 3.720 45.886 42.059 0.179 0.000 1.306 74 L HN -0.674 7.643 8.230 0.232 0.052 0.430 75 E N -2.410 117.838 120.200 0.080 0.000 2.314 75 E HA 0.359 4.874 4.350 0.275 0.000 0.272 75 E C -2.264 174.315 176.600 -0.035 0.000 0.884 75 E CA -2.127 54.342 56.400 0.114 0.000 0.753 75 E CB 3.323 33.070 29.700 0.079 0.000 1.213 75 E HN 0.432 8.791 8.360 -0.002 0.000 0.432 76 R N 4.204 124.728 120.500 0.040 0.000 2.490 76 R HA 0.199 4.569 4.340 -0.204 -0.152 0.280 76 R C -0.231 176.055 176.300 -0.023 0.000 1.077 76 R CA 0.724 56.793 56.100 -0.053 0.000 1.065 76 R CB 0.823 31.179 30.300 0.093 0.000 1.003 76 R HN 0.435 8.834 8.270 0.216 0.000 0.470 77 I N 1.743 122.281 120.570 -0.054 0.000 3.042 77 I HA 0.401 4.559 4.170 -0.019 0.000 0.310 77 I C -1.608 174.489 176.117 -0.033 0.000 1.117 77 I CA -2.144 59.135 61.300 -0.036 0.000 1.003 77 I CB 3.870 41.843 38.000 -0.046 0.000 1.228 77 I HN 0.285 8.445 8.210 -0.084 0.000 0.443 78 N N 0.000 118.686 118.700 -0.024 0.000 1.763 78 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 78 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 78 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 78 N HN 0.000 8.368 8.380 -0.020 0.000 0.667