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 2ppx_1_A DATA FIRST_RESID 31 DATA SEQUENCE PRIKIIRRAL KLTQEEFSAR YHIPLGTLRD WEQGRSEPDQ PARAYLKIIA DATA SEQUENCE VDPEGTAAAL R 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 31 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 31 P C 0.000 177.275 177.300 -0.041 0.000 1.155 31 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 31 P CB 0.000 31.705 31.700 0.008 0.000 0.726 32 R N 1.165 121.631 120.500 -0.057 0.000 2.103 32 R HA -0.095 4.245 4.340 0.000 0.000 0.242 32 R C 1.717 177.968 176.300 -0.081 0.000 1.142 32 R CA 2.096 58.156 56.100 -0.067 0.000 0.960 32 R CB -0.663 29.590 30.300 -0.078 0.000 0.858 32 R HN 0.659 8.929 8.270 -0.000 0.000 0.439 33 I N 0.212 120.738 120.570 -0.073 0.000 2.264 33 I HA -0.309 3.862 4.170 0.000 0.000 0.248 33 I C 2.158 178.137 176.117 -0.230 0.000 1.111 33 I CA 1.652 62.880 61.300 -0.120 0.000 1.382 33 I CB -0.151 37.870 38.000 0.034 0.000 1.060 33 I HN 0.261 8.471 8.210 -0.000 0.000 0.418 34 K N 0.959 121.278 120.400 -0.134 0.000 2.057 34 K HA -0.142 4.178 4.320 0.000 0.000 0.206 34 K C 2.058 178.586 176.600 -0.120 0.000 1.050 34 K CA 1.517 57.724 56.287 -0.134 0.000 0.935 34 K CB -0.108 32.352 32.500 -0.066 0.000 0.715 34 K HN 0.368 8.618 8.250 -0.000 0.000 0.439 35 I N 1.062 121.579 120.570 -0.089 0.000 2.118 35 I HA -0.343 3.827 4.170 0.000 0.000 0.241 35 I C 2.279 178.353 176.117 -0.072 0.000 1.070 35 I CA 1.467 62.727 61.300 -0.067 0.000 1.327 35 I CB -0.343 37.626 38.000 -0.050 0.000 1.034 35 I HN 0.188 8.398 8.210 -0.000 0.000 0.405 36 I N 0.215 120.726 120.570 -0.098 0.000 2.179 36 I HA -0.300 3.870 4.170 0.000 0.000 0.242 36 I C 2.856 178.933 176.117 -0.066 0.000 1.088 36 I CA 1.364 62.623 61.300 -0.069 0.000 1.357 36 I CB -0.424 37.535 38.000 -0.068 0.000 1.051 36 I HN 0.185 8.395 8.210 -0.000 0.000 0.409 37 R N 1.152 121.491 120.500 -0.268 0.000 2.083 37 R HA -0.171 4.169 4.340 0.000 0.000 0.237 37 R C 2.483 178.762 176.300 -0.036 0.000 1.137 37 R CA 1.585 57.535 56.100 -0.251 0.000 0.951 37 R CB -0.146 29.800 30.300 -0.591 0.000 0.851 37 R HN 0.258 8.528 8.270 -0.000 0.000 0.434 38 R N -0.305 120.158 120.500 -0.062 0.000 2.120 38 R HA -0.068 4.272 4.340 0.000 0.000 0.234 38 R C 2.223 178.528 176.300 0.009 0.000 1.123 38 R CA 1.213 57.304 56.100 -0.016 0.000 0.975 38 R CB -0.223 30.061 30.300 -0.027 0.000 0.866 38 R HN 0.285 8.555 8.270 -0.000 0.000 0.446 39 A N 0.828 123.652 122.820 0.007 0.000 2.014 39 A HA -0.034 4.286 4.320 0.000 0.000 0.218 39 A C 1.916 179.529 177.584 0.049 0.000 1.163 39 A CA 0.858 52.907 52.037 0.021 0.000 0.652 39 A CB -0.188 18.819 19.000 0.012 0.000 0.808 39 A HN 0.178 8.328 8.150 -0.000 0.000 0.449 40 L N -1.531 119.742 121.223 0.083 0.000 2.591 40 L HA 0.088 4.428 4.340 0.000 0.000 0.228 40 L C 0.279 177.215 176.870 0.111 0.000 1.133 40 L CA 0.143 55.056 54.840 0.123 0.000 0.880 40 L CB -0.189 42.002 42.059 0.220 0.000 1.033 40 L HN 0.306 8.536 8.230 -0.000 0.000 0.450 41 K N 1.018 121.468 120.400 0.083 0.000 3.096 41 K HA -0.164 4.156 4.320 0.000 0.000 0.266 41 K C -0.566 176.086 176.600 0.087 0.000 1.043 41 K CA 0.468 56.795 56.287 0.067 0.000 0.758 41 K CB -1.572 30.959 32.500 0.051 0.000 1.260 41 K HN 0.299 8.549 8.250 -0.000 0.000 0.481 42 L N 0.656 121.954 121.223 0.125 0.000 2.334 42 L HA 0.321 4.661 4.340 0.000 0.000 0.276 42 L C 1.266 178.209 176.870 0.122 0.000 1.014 42 L CA -0.852 54.081 54.840 0.156 0.000 0.815 42 L CB 1.687 43.923 42.059 0.294 0.000 1.268 42 L HN 0.178 8.408 8.230 -0.000 0.000 0.428 43 T N -1.573 113.040 114.554 0.099 0.000 2.766 43 T HA 0.088 4.438 4.350 0.000 0.000 0.295 43 T C 0.847 175.611 174.700 0.106 0.000 1.024 43 T CA -0.328 61.816 62.100 0.074 0.000 1.018 43 T CB 0.862 69.760 68.868 0.052 0.000 1.002 43 T HN 0.653 8.893 8.240 -0.000 0.000 0.532 44 Q N 0.208 120.049 119.800 0.068 0.000 2.096 44 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 44 Q C 2.397 178.465 176.000 0.114 0.000 0.982 44 Q CA 1.954 57.804 55.803 0.079 0.000 0.850 44 Q CB -0.165 28.589 28.738 0.028 0.000 0.901 44 Q HN 0.801 9.071 8.270 -0.000 0.000 0.422 45 E N 0.660 120.903 120.200 0.072 0.000 2.106 45 E HA -0.173 4.177 4.350 0.000 0.000 0.192 45 E C 1.876 178.516 176.600 0.066 0.000 0.984 45 E CA 0.833 57.266 56.400 0.054 0.000 0.806 45 E CB 0.064 29.778 29.700 0.024 0.000 0.750 45 E HN 0.384 8.744 8.360 -0.000 0.000 0.458 46 E N 0.264 120.513 120.200 0.083 0.000 2.051 46 E HA -0.185 4.165 4.350 0.000 0.000 0.192 46 E C 1.820 178.479 176.600 0.098 0.000 0.991 46 E CA 0.883 57.325 56.400 0.069 0.000 0.799 46 E CB -0.162 29.582 29.700 0.074 0.000 0.748 46 E HN 0.169 8.529 8.360 -0.000 0.000 0.449 47 F N 1.265 121.256 119.950 0.068 0.000 2.102 47 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 47 F C 2.699 178.599 175.800 0.167 0.000 1.105 47 F CA 1.583 59.684 58.000 0.168 0.000 1.239 47 F CB -0.344 38.761 39.000 0.174 0.000 0.991 47 F HN -0.088 8.212 8.300 -0.000 0.000 0.474 48 S N 0.000 115.880 115.700 0.300 0.000 2.365 48 S HA -0.258 4.212 4.470 0.000 0.000 0.225 48 S C 2.248 176.875 174.600 0.045 0.000 1.039 48 S CA 1.600 59.901 58.200 0.169 0.000 1.033 48 S CB -0.812 62.446 63.200 0.097 0.000 0.887 48 S HN 0.485 8.795 8.310 -0.000 0.000 0.447 49 A N 1.244 124.055 122.820 -0.016 0.000 1.897 49 A HA 0.070 4.390 4.320 0.000 0.000 0.215 49 A C 2.228 179.736 177.584 -0.125 0.000 1.181 49 A CA 1.409 53.387 52.037 -0.098 0.000 0.620 49 A CB -0.686 18.262 19.000 -0.086 0.000 0.821 49 A HN 0.625 8.775 8.150 -0.000 0.000 0.443 50 R N -2.017 118.361 120.500 -0.204 0.000 2.092 50 R HA -0.127 4.213 4.340 0.000 0.000 0.231 50 R C 0.770 176.773 176.300 -0.496 0.000 1.119 50 R CA 1.643 57.480 56.100 -0.439 0.000 0.970 50 R CB -0.198 29.657 30.300 -0.741 0.000 0.864 50 R HN 0.577 8.847 8.270 -0.000 0.000 0.440 51 Y N -0.746 119.533 120.300 -0.035 0.000 2.531 51 Y HA 0.243 4.793 4.550 0.000 0.000 0.249 51 Y C -0.392 175.702 175.900 0.322 0.000 1.168 51 Y CA -0.247 57.869 58.100 0.027 0.000 1.226 51 Y CB 0.042 38.260 38.460 -0.403 0.000 1.177 51 Y HN 0.146 8.426 8.280 -0.000 0.000 0.527 52 H N -0.450 118.691 119.070 0.118 0.000 2.770 52 H HA -0.160 4.396 4.556 0.000 0.000 0.309 52 H C -0.424 174.997 175.328 0.155 0.000 1.206 52 H CA 0.499 56.611 56.048 0.107 0.000 1.147 52 H CB -1.750 28.058 29.762 0.076 0.000 1.422 52 H HN 0.272 8.552 8.280 -0.000 0.000 0.420 53 I N 1.721 122.442 120.570 0.252 0.000 2.355 53 I HA 0.236 4.406 4.170 0.000 0.000 0.288 53 I C -2.065 174.075 176.117 0.038 0.000 0.999 53 I CA -1.914 59.490 61.300 0.174 0.000 1.163 53 I CB 1.613 39.762 38.000 0.248 0.000 1.316 53 I HN -0.148 8.062 8.210 -0.000 0.000 0.454 54 P HA -0.042 4.378 4.420 -0.000 0.000 0.266 54 P C 0.552 177.791 177.300 -0.102 0.000 1.195 54 P CA -0.255 62.808 63.100 -0.061 0.000 0.768 54 P CB 0.746 32.404 31.700 -0.070 0.000 0.838 55 L N 4.326 125.509 121.223 -0.066 0.000 2.083 55 L HA -0.056 4.285 4.340 0.000 0.000 0.209 55 L C 2.167 178.977 176.870 -0.100 0.000 1.083 55 L CA 2.485 57.289 54.840 -0.059 0.000 0.752 55 L CB -1.531 40.509 42.059 -0.031 0.000 0.899 55 L HN 0.513 8.743 8.230 -0.000 0.000 0.433 56 G N -1.970 106.768 108.800 -0.105 0.000 2.421 56 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 56 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 56 G C 1.452 176.239 174.900 -0.189 0.000 1.171 56 G CA 1.117 46.151 45.100 -0.111 0.000 0.775 56 G HN 0.408 8.698 8.290 -0.000 0.000 0.543 57 T N 1.077 115.462 114.554 -0.282 0.000 2.635 57 T HA -0.182 4.168 4.350 0.000 0.000 0.267 57 T C 2.271 176.454 174.700 -0.862 0.000 1.040 57 T CA 1.314 63.075 62.100 -0.565 0.000 1.156 57 T CB -0.324 68.161 68.868 -0.637 0.000 0.863 57 T HN 0.204 8.444 8.240 -0.000 0.000 0.430 58 L N 0.493 121.351 121.223 -0.609 0.000 2.013 58 L HA -0.206 4.134 4.340 0.000 0.000 0.212 58 L C 2.742 179.502 176.870 -0.182 0.000 1.073 58 L CA 1.716 56.334 54.840 -0.370 0.000 0.753 58 L CB -0.199 41.791 42.059 -0.116 0.000 0.890 58 L HN 0.160 8.390 8.230 -0.000 0.000 0.432 59 R N -0.291 120.122 120.500 -0.145 0.000 2.081 59 R HA -0.163 4.177 4.340 0.000 0.000 0.235 59 R C 1.968 178.245 176.300 -0.038 0.000 1.131 59 R CA 1.638 57.698 56.100 -0.067 0.000 0.960 59 R CB -0.437 29.830 30.300 -0.054 0.000 0.856 59 R HN 0.472 8.742 8.270 -0.000 0.000 0.436 60 D N -0.427 119.923 120.400 -0.083 0.000 2.104 60 D HA -0.192 4.448 4.640 0.000 0.000 0.194 60 D C 1.700 178.093 176.300 0.155 0.000 0.994 60 D CA 0.988 54.993 54.000 0.008 0.000 0.830 60 D CB -0.164 40.632 40.800 -0.007 0.000 0.959 60 D HN 0.253 8.623 8.370 -0.000 0.000 0.452 61 W N 1.769 123.071 121.300 0.003 0.000 2.358 61 W HA -0.041 4.619 4.660 0.000 0.000 0.303 61 W C 2.280 178.785 176.519 -0.024 0.000 1.208 61 W CA 0.350 57.691 57.345 -0.007 0.000 1.274 61 W CB -1.111 28.348 29.460 -0.003 0.000 1.138 61 W HN 0.174 8.354 8.180 -0.000 0.000 0.515 62 E N -0.189 120.119 120.200 0.180 0.000 2.150 62 E HA -0.184 4.166 4.350 0.000 0.000 0.193 62 E C 1.769 178.399 176.600 0.051 0.000 0.985 62 E CA 1.011 57.456 56.400 0.075 0.000 0.814 62 E CB -0.285 29.426 29.700 0.019 0.000 0.752 62 E HN 0.456 8.816 8.360 -0.000 0.000 0.466 63 Q N -0.674 119.159 119.800 0.055 0.000 2.360 63 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 63 Q C 0.828 176.856 176.000 0.046 0.000 0.915 63 Q CA 0.350 56.176 55.803 0.038 0.000 0.943 63 Q CB 0.964 29.717 28.738 0.026 0.000 1.064 63 Q HN 0.350 8.620 8.270 -0.000 0.000 0.511 64 G N 1.699 110.540 108.800 0.069 0.000 2.160 64 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 64 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 64 G C 0.740 175.679 174.900 0.066 0.000 1.008 64 G CA 0.416 45.553 45.100 0.061 0.000 0.724 64 G HN 0.331 8.621 8.290 -0.000 0.000 0.514 65 R N -0.034 120.516 120.500 0.083 0.000 2.240 65 R HA 0.251 4.592 4.340 0.000 0.000 0.203 65 R C 1.338 177.697 176.300 0.098 0.000 1.011 65 R CA 1.303 57.446 56.100 0.072 0.000 1.007 65 R CB 0.089 30.422 30.300 0.055 0.000 0.911 65 R HN 0.834 9.104 8.270 -0.000 0.000 0.468 66 S N -0.705 115.091 115.700 0.160 0.000 2.661 66 S HA 0.383 4.853 4.470 0.000 0.000 0.268 66 S C -1.379 173.349 174.600 0.213 0.000 1.162 66 S CA -1.139 57.174 58.200 0.188 0.000 0.817 66 S CB 2.387 65.731 63.200 0.241 0.000 1.141 66 S HN 0.009 8.319 8.310 -0.000 0.000 0.477 67 E N 1.024 121.282 120.200 0.096 0.000 2.288 67 E HA 0.537 4.887 4.350 0.000 0.000 0.268 67 E C -2.848 173.517 176.600 -0.392 0.000 0.885 67 E CA -2.504 53.802 56.400 -0.157 0.000 0.767 67 E CB 1.909 31.535 29.700 -0.122 0.000 1.220 67 E HN 0.496 8.856 8.360 -0.000 0.000 0.427 68 P HA -0.054 4.366 4.420 -0.000 0.000 0.265 68 P C -0.683 176.393 177.300 -0.373 0.000 1.193 68 P CA -0.022 62.446 63.100 -1.054 0.000 0.765 68 P CB 0.468 31.340 31.700 -1.379 0.000 0.823 69 D N 1.195 121.504 120.400 -0.152 0.000 2.380 69 D HA -0.027 4.613 4.640 0.000 0.000 0.254 69 D C 1.234 177.493 176.300 -0.068 0.000 1.288 69 D CA -0.204 53.761 54.000 -0.059 0.000 1.008 69 D CB 0.228 41.041 40.800 0.023 0.000 1.099 69 D HN 0.430 8.800 8.370 -0.000 0.000 0.537 70 Q N -0.656 119.125 119.800 -0.033 0.000 2.050 70 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 70 Q C -0.853 175.141 176.000 -0.009 0.000 0.980 70 Q CA 1.339 57.125 55.803 -0.029 0.000 0.840 70 Q CB -0.929 27.799 28.738 -0.017 0.000 0.898 70 Q HN 0.389 8.659 8.270 -0.000 0.000 0.424 71 P HA -0.105 4.315 4.420 -0.000 0.000 0.217 71 P C 0.695 178.042 177.300 0.079 0.000 1.150 71 P CA 1.886 65.008 63.100 0.037 0.000 0.832 71 P CB -0.172 31.548 31.700 0.034 0.000 0.787 72 A N 0.043 122.908 122.820 0.075 0.000 1.933 72 A HA -0.206 4.114 4.320 0.000 0.000 0.218 72 A C 2.251 179.842 177.584 0.013 0.000 1.175 72 A CA 1.390 53.497 52.037 0.118 0.000 0.628 72 A CB -0.983 18.053 19.000 0.059 0.000 0.814 72 A HN 0.066 8.216 8.150 -0.000 0.000 0.444 73 R N -0.524 119.923 120.500 -0.088 0.000 2.081 73 R HA -0.080 4.260 4.340 0.000 0.000 0.235 73 R C 2.502 178.784 176.300 -0.030 0.000 1.131 73 R CA 1.191 57.228 56.100 -0.105 0.000 0.960 73 R CB -0.499 29.731 30.300 -0.118 0.000 0.856 73 R HN 0.511 8.781 8.270 -0.000 0.000 0.436 74 A N 0.767 123.596 122.820 0.015 0.000 1.902 74 A HA -0.232 4.089 4.320 0.000 0.000 0.217 74 A C 2.002 179.646 177.584 0.099 0.000 1.181 74 A CA 1.279 53.340 52.037 0.041 0.000 0.623 74 A CB -0.763 18.264 19.000 0.044 0.000 0.818 74 A HN 0.418 8.568 8.150 -0.000 0.000 0.443 75 Y N 0.633 120.928 120.300 -0.009 0.000 2.128 75 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 75 Y C 1.949 177.846 175.900 -0.004 0.000 1.154 75 Y CA 1.590 59.695 58.100 0.007 0.000 1.149 75 Y CB -0.613 37.874 38.460 0.046 0.000 0.976 75 Y HN 0.225 8.505 8.280 -0.000 0.000 0.505 76 L N 0.150 121.301 121.223 -0.119 0.000 2.083 76 L HA -0.245 4.095 4.340 0.000 0.000 0.209 76 L C 2.549 179.332 176.870 -0.144 0.000 1.083 76 L CA 1.974 56.700 54.840 -0.189 0.000 0.752 76 L CB -0.561 41.439 42.059 -0.098 0.000 0.899 76 L HN 0.136 8.366 8.230 -0.000 0.000 0.433 77 K N 0.448 120.800 120.400 -0.080 0.000 2.097 77 K HA -0.179 4.141 4.320 0.000 0.000 0.206 77 K C 1.991 178.557 176.600 -0.058 0.000 1.049 77 K CA 1.242 57.494 56.287 -0.058 0.000 0.933 77 K CB 0.083 32.564 32.500 -0.032 0.000 0.717 77 K HN 0.100 8.350 8.250 -0.000 0.000 0.442 78 I N 1.262 121.804 120.570 -0.046 0.000 2.252 78 I HA -0.220 3.950 4.170 0.000 0.000 0.245 78 I C 2.236 178.300 176.117 -0.089 0.000 1.102 78 I CA 1.244 62.529 61.300 -0.024 0.000 1.385 78 I CB -0.943 37.095 38.000 0.063 0.000 1.064 78 I HN 0.224 8.434 8.210 -0.000 0.000 0.414 79 I N 1.330 121.761 120.570 -0.230 0.000 2.127 79 I HA -0.312 3.858 4.170 0.000 0.000 0.241 79 I C 2.817 178.818 176.117 -0.194 0.000 1.075 79 I CA 1.608 62.694 61.300 -0.356 0.000 1.334 79 I CB -0.518 37.052 38.000 -0.717 0.000 1.040 79 I HN 0.144 8.354 8.210 -0.000 0.000 0.405 80 A N 0.367 123.103 122.820 -0.139 0.000 1.908 80 A HA -0.177 4.143 4.320 0.000 0.000 0.218 80 A C 2.416 179.976 177.584 -0.040 0.000 1.181 80 A CA 2.090 54.085 52.037 -0.069 0.000 0.627 80 A CB -1.019 17.946 19.000 -0.058 0.000 0.818 80 A HN 0.274 8.424 8.150 -0.000 0.000 0.445 81 V N -0.323 119.569 119.914 -0.038 0.000 2.453 81 V HA -0.071 4.049 4.120 0.000 0.000 0.247 81 V C 0.759 176.849 176.094 -0.006 0.000 1.048 81 V CA 1.985 64.275 62.300 -0.016 0.000 1.049 81 V CB -0.448 31.369 31.823 -0.011 0.000 0.672 81 V HN 0.634 8.824 8.190 -0.000 0.000 0.457 82 D N -1.673 118.722 120.400 -0.008 0.000 2.586 82 D HA 0.248 4.888 4.640 0.000 0.000 0.254 82 D C -2.140 174.178 176.300 0.030 0.000 1.248 82 D CA -1.599 52.410 54.000 0.015 0.000 0.843 82 D CB 1.565 42.379 40.800 0.023 0.000 1.332 82 D HN 0.077 8.447 8.370 -0.000 0.000 0.523 83 P HA -0.075 4.345 4.420 -0.000 0.000 0.217 83 P C 0.832 178.243 177.300 0.185 0.000 1.151 83 P CA 1.072 64.235 63.100 0.104 0.000 0.828 83 P CB 0.636 32.402 31.700 0.110 0.000 0.788 84 E N -0.242 120.022 120.200 0.106 0.000 2.046 84 E HA -0.042 4.308 4.350 0.000 0.000 0.190 84 E C 2.391 179.031 176.600 0.066 0.000 0.982 84 E CA 1.510 57.956 56.400 0.077 0.000 0.800 84 E CB -1.725 28.004 29.700 0.049 0.000 0.756 84 E HN 0.179 8.539 8.360 -0.000 0.000 0.449 85 G N 0.345 109.181 108.800 0.060 0.000 2.418 85 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 85 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 85 G C 1.650 176.592 174.900 0.069 0.000 1.158 85 G CA 1.505 46.635 45.100 0.050 0.000 0.771 85 G HN 0.267 8.557 8.290 -0.000 0.000 0.545 86 T N 1.674 116.294 114.554 0.110 0.000 2.708 86 T HA 0.018 4.368 4.350 0.000 0.000 0.266 86 T C 2.839 177.641 174.700 0.170 0.000 1.037 86 T CA 1.568 63.768 62.100 0.166 0.000 1.146 86 T CB -0.427 68.557 68.868 0.194 0.000 0.865 86 T HN 0.370 8.610 8.240 -0.000 0.000 0.435 87 A N 1.494 124.413 122.820 0.165 0.000 1.902 87 A HA 0.121 4.441 4.320 0.000 0.000 0.217 87 A C 2.640 180.200 177.584 -0.041 0.000 1.181 87 A CA 1.916 53.921 52.037 -0.053 0.000 0.623 87 A CB -1.123 17.779 19.000 -0.162 0.000 0.818 87 A HN 0.513 8.663 8.150 -0.000 0.000 0.443 88 A N -0.208 122.610 122.820 -0.002 0.000 1.898 88 A HA 0.187 4.507 4.320 0.000 0.000 0.216 88 A C 2.484 180.065 177.584 -0.005 0.000 1.181 88 A CA 1.965 53.999 52.037 -0.005 0.000 0.620 88 A CB -0.988 18.016 19.000 0.006 0.000 0.819 88 A HN 1.095 9.245 8.150 -0.000 0.000 0.442 89 A N -0.359 122.464 122.820 0.006 0.000 1.972 89 A HA -0.017 4.303 4.320 0.000 0.000 0.219 89 A C 2.025 179.591 177.584 -0.031 0.000 1.169 89 A CA 1.448 53.484 52.037 -0.003 0.000 0.635 89 A CB -0.518 18.490 19.000 0.014 0.000 0.810 89 A HN 0.484 8.634 8.150 -0.000 0.000 0.446 90 L N -1.242 119.948 121.223 -0.054 0.000 2.418 90 L HA 0.037 4.378 4.340 0.000 0.000 0.218 90 L C 1.496 178.335 176.870 -0.052 0.000 1.125 90 L CA 0.119 54.881 54.840 -0.130 0.000 0.835 90 L CB -0.227 41.665 42.059 -0.278 0.000 0.953 90 L HN 0.286 8.516 8.230 -0.000 0.000 0.454 91 R N 0.000 120.488 120.500 -0.020 0.000 2.786 91 R HA 0.000 4.340 4.340 0.000 0.000 0.208 91 R CA 0.000 56.101 56.100 0.001 0.000 0.921 91 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 91 R HN 0.000 8.270 8.270 -0.000 0.000 0.535