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 2fei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQCKVLFEY IPQNEDELEL KVGDIIDINE EVEEGWWSGT LNNKLGLFPS DATA SEQUENCE NFVKELELEH 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 M HA 0.000 4.493 4.480 0.021 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N -0.506 120.020 120.500 0.043 0.000 1.052 2 R HA -0.340 4.034 4.340 0.056 0.000 0.427 2 R C -2.159 174.187 176.300 0.077 0.000 1.365 2 R CA 1.051 57.190 56.100 0.064 0.000 1.346 2 R CB 0.330 30.680 30.300 0.083 0.000 3.713 2 R HN 0.198 8.489 8.270 0.034 0.000 0.503 3 Q N 0.164 120.012 119.800 0.080 0.000 2.340 3 Q HA 0.322 4.720 4.340 0.096 0.000 0.276 3 Q C -1.908 174.140 176.000 0.080 0.000 1.048 3 Q CA -0.691 55.161 55.803 0.081 0.000 0.832 3 Q CB 3.905 32.677 28.738 0.058 0.000 1.373 3 Q HN 0.147 8.462 8.270 0.075 0.000 0.409 4 C N 2.802 122.151 119.300 0.082 0.000 2.880 4 C HA 0.326 4.810 4.460 0.039 0.000 0.320 4 C C -2.308 172.701 174.990 0.032 0.000 1.176 4 C CA -1.474 57.577 59.018 0.055 0.000 1.390 4 C CB 3.941 31.720 27.740 0.066 0.000 1.846 4 C HN 0.223 8.508 8.230 0.092 0.000 0.478 5 K N 2.553 122.958 120.400 0.009 0.000 2.323 5 K HA 0.478 4.913 4.320 -0.000 -0.114 0.259 5 K C -1.116 175.473 176.600 -0.019 0.000 0.947 5 K CA -1.929 54.356 56.287 -0.003 0.000 0.819 5 K CB 3.099 35.599 32.500 -0.001 0.000 1.109 5 K HN 0.681 8.876 8.250 0.004 0.058 0.429 6 V N 4.839 124.738 119.914 -0.026 0.000 2.763 6 V HA -0.222 3.882 4.120 -0.013 0.008 0.306 6 V C 0.464 176.558 176.094 -0.000 0.000 1.059 6 V CA 1.169 63.463 62.300 -0.009 0.000 1.138 6 V CB 0.246 32.069 31.823 -0.001 0.000 0.940 6 V HN 0.063 8.234 8.190 -0.032 0.000 0.489 7 L N 3.724 124.955 121.223 0.014 0.000 2.354 7 L HA 0.199 4.487 4.340 -0.087 0.000 0.212 7 L C -0.048 176.754 176.870 -0.113 0.000 1.091 7 L CA 1.499 56.308 54.840 -0.052 0.000 0.828 7 L CB -0.283 41.749 42.059 -0.045 0.000 0.973 7 L HN 0.490 8.744 8.230 0.040 0.000 0.461 8 F N -2.433 117.550 119.950 0.056 0.000 2.679 8 F HA 0.399 4.966 4.527 0.067 0.000 0.341 8 F C -0.617 175.286 175.800 0.172 0.000 1.095 8 F CA -1.468 56.593 58.000 0.101 0.000 1.004 8 F CB 3.272 42.328 39.000 0.094 0.000 1.388 8 F HN -0.755 7.696 8.300 0.252 0.000 0.505 9 E N -0.896 119.627 120.200 0.538 0.000 2.283 9 E HA 0.271 4.941 4.350 0.231 -0.181 0.271 9 E C -1.347 175.469 176.600 0.361 0.000 1.031 9 E CA -1.075 55.522 56.400 0.329 0.000 0.868 9 E CB 1.780 31.623 29.700 0.237 0.000 1.094 9 E HN -0.034 8.791 8.360 0.775 0.000 0.401 10 Y N 2.963 123.228 120.300 -0.058 0.000 2.462 10 Y HA 0.213 4.575 4.550 -0.314 0.000 0.346 10 Y C -2.197 173.606 175.900 -0.162 0.000 0.976 10 Y CA -1.080 56.808 58.100 -0.353 0.000 1.044 10 Y CB 3.339 41.272 38.460 -0.878 0.000 1.230 10 Y HN 0.257 8.613 8.280 0.125 0.000 0.455 11 I N 5.800 125.947 120.570 -0.704 0.000 2.390 11 I HA 0.377 4.306 4.170 -0.401 0.000 0.283 11 I C -2.136 173.476 176.117 -0.842 0.000 1.016 11 I CA -4.345 56.617 61.300 -0.562 0.000 1.151 11 I CB 2.058 39.925 38.000 -0.222 0.000 1.293 11 I HN -0.056 7.799 8.210 -0.592 0.000 0.458 12 P HA 0.258 4.383 4.420 -0.493 0.000 0.277 12 P C -1.308 175.872 177.300 -0.200 0.000 1.240 12 P CA -0.671 62.175 63.100 -0.424 0.000 0.798 12 P CB 1.354 32.925 31.700 -0.216 0.000 0.979 13 Q N 0.983 120.720 119.800 -0.105 0.000 2.431 13 Q HA -0.020 4.281 4.340 -0.066 0.000 0.244 13 Q C -0.814 175.159 176.000 -0.046 0.000 0.880 13 Q CA 0.615 56.383 55.803 -0.058 0.000 0.954 13 Q CB 0.861 29.586 28.738 -0.022 0.000 1.105 13 Q HN 0.421 8.647 8.270 -0.073 0.000 0.558 14 N N -1.131 117.541 118.700 -0.046 0.000 2.477 14 N HA 0.164 4.877 4.740 -0.045 0.000 0.284 14 N C 0.271 175.749 175.510 -0.053 0.000 1.182 14 N CA -0.169 52.850 53.050 -0.051 0.000 0.949 14 N CB 1.329 39.776 38.487 -0.068 0.000 1.204 14 N HN -0.413 7.942 8.380 -0.041 0.000 0.526 15 E N -0.027 120.142 120.200 -0.052 0.000 2.150 15 E HA -0.268 4.057 4.350 -0.040 0.000 0.193 15 E C 0.111 176.676 176.600 -0.058 0.000 0.985 15 E CA 2.304 58.675 56.400 -0.048 0.000 0.814 15 E CB -0.186 29.488 29.700 -0.043 0.000 0.752 15 E HN 0.643 8.972 8.360 -0.051 0.000 0.466 16 D N -2.485 117.868 120.400 -0.079 0.000 2.348 16 D HA -0.100 4.484 4.640 -0.094 0.000 0.216 16 D C -0.292 175.946 176.300 -0.102 0.000 0.970 16 D CA 1.337 55.275 54.000 -0.104 0.000 0.889 16 D CB -0.267 40.448 40.800 -0.142 0.000 0.912 16 D HN 0.174 8.473 8.370 -0.082 0.022 0.524 17 E N -1.657 118.508 120.200 -0.059 0.000 2.197 17 E HA 0.475 5.074 4.350 0.022 -0.236 0.281 17 E C -0.920 175.709 176.600 0.050 0.000 0.995 17 E CA -1.035 55.378 56.400 0.023 0.000 0.808 17 E CB 1.614 31.359 29.700 0.075 0.000 1.093 17 E HN -0.697 7.442 8.360 -0.059 0.186 0.394 18 L N 3.392 124.699 121.223 0.140 0.000 2.387 18 L HA 0.247 4.647 4.340 0.099 0.000 0.266 18 L C -0.874 176.187 176.870 0.319 0.000 1.059 18 L CA -1.205 53.760 54.840 0.207 0.000 0.801 18 L CB 3.079 45.268 42.059 0.216 0.000 1.223 18 L HN 0.329 8.649 8.230 0.150 0.000 0.456 19 E N 1.351 121.667 120.200 0.194 0.000 2.046 19 E HA 0.066 4.431 4.350 0.025 0.000 0.279 19 E C -1.137 175.546 176.600 0.137 0.000 0.989 19 E CA -1.257 55.203 56.400 0.100 0.000 0.798 19 E CB 0.516 30.225 29.700 0.016 0.000 1.086 19 E HN 0.208 8.663 8.360 0.158 0.000 0.399 20 L N 7.398 128.691 121.223 0.116 0.000 2.325 20 L HA 0.027 4.349 4.340 -0.030 0.000 0.284 20 L C -0.788 176.097 176.870 0.025 0.000 1.089 20 L CA -0.473 54.351 54.840 -0.027 0.000 0.836 20 L CB 0.303 42.208 42.059 -0.256 0.000 1.184 20 L HN 0.307 8.656 8.230 0.198 0.000 0.444 21 K N 4.605 125.022 120.400 0.029 0.000 2.205 21 K HA 0.023 4.376 4.320 0.056 0.000 0.279 21 K C -0.554 176.067 176.600 0.036 0.000 1.027 21 K CA -0.874 55.438 56.287 0.041 0.000 0.932 21 K CB 1.031 33.552 32.500 0.036 0.000 1.032 21 K HN 0.136 8.402 8.250 0.028 0.000 0.466 22 V N 4.238 124.181 119.914 0.048 0.000 2.529 22 V HA -0.507 3.629 4.120 0.026 0.000 0.292 22 V C 1.175 177.263 176.094 -0.010 0.000 1.028 22 V CA 1.443 63.754 62.300 0.018 0.000 1.074 22 V CB 0.187 32.006 31.823 -0.007 0.000 0.958 22 V HN 0.152 8.381 8.190 0.065 0.000 0.481 23 G N 8.037 116.824 108.800 -0.021 0.000 2.199 23 G HA2 -0.429 3.514 3.960 -0.028 0.000 0.254 23 G HA3 -0.429 3.517 3.960 -0.023 0.000 0.254 23 G C -0.962 173.936 174.900 -0.005 0.000 0.982 23 G CA -0.383 44.705 45.100 -0.021 0.000 0.632 23 G HN 0.258 8.534 8.290 -0.022 0.000 0.529 24 D N 1.577 121.979 120.400 0.003 0.000 2.255 24 D HA 0.168 4.817 4.640 0.015 0.000 0.249 24 D C -0.907 175.403 176.300 0.016 0.000 1.078 24 D CA 0.775 54.783 54.000 0.014 0.000 0.896 24 D CB 1.367 42.181 40.800 0.022 0.000 1.194 24 D HN -0.382 7.910 8.370 0.003 0.079 0.429 25 I N 1.438 122.024 120.570 0.026 0.000 2.331 25 I HA 0.069 4.256 4.170 0.029 0.000 0.292 25 I C -0.752 175.398 176.117 0.055 0.000 0.998 25 I CA -1.582 59.739 61.300 0.035 0.000 1.267 25 I CB -0.288 37.731 38.000 0.033 0.000 1.386 25 I HN 0.331 8.557 8.210 0.027 0.000 0.476 26 I N 6.779 127.390 120.570 0.070 0.000 2.436 26 I HA 0.214 4.574 4.170 0.109 -0.124 0.289 26 I C -1.725 174.465 176.117 0.123 0.000 1.010 26 I CA -1.175 60.192 61.300 0.112 0.000 1.098 26 I CB 2.740 40.834 38.000 0.156 0.000 1.266 26 I HN -0.242 8.004 8.210 0.059 0.000 0.434 27 D N 6.211 126.679 120.400 0.114 0.000 2.316 27 D HA 0.216 4.915 4.640 0.098 0.000 0.245 27 D C -0.078 176.296 176.300 0.123 0.000 1.171 27 D CA -0.069 53.992 54.000 0.102 0.000 0.856 27 D CB 1.290 42.132 40.800 0.072 0.000 1.090 27 D HN -0.300 8.134 8.370 0.107 0.000 0.476 28 I N 0.446 121.097 120.570 0.135 0.000 2.395 28 I HA 0.213 4.607 4.170 0.159 -0.129 0.289 28 I C -0.927 175.218 176.117 0.047 0.000 1.023 28 I CA -0.447 60.934 61.300 0.133 0.000 1.350 28 I CB 0.567 38.690 38.000 0.204 0.000 1.409 28 I HN -0.378 7.911 8.210 0.133 0.000 0.507 29 N N 5.096 123.801 118.700 0.008 0.000 2.508 29 N HA 0.121 4.852 4.740 -0.015 0.000 0.186 29 N C -0.349 175.110 175.510 -0.084 0.000 1.034 29 N CA 0.391 53.425 53.050 -0.027 0.000 0.885 29 N CB 1.243 39.719 38.487 -0.018 0.000 1.135 29 N HN 0.445 8.837 8.380 0.019 0.000 0.435 30 E N -2.715 117.403 120.200 -0.136 0.000 2.378 30 E HA 0.212 4.410 4.350 -0.252 0.000 0.283 30 E C -2.132 174.259 176.600 -0.348 0.000 0.979 30 E CA -0.347 55.922 56.400 -0.219 0.000 0.795 30 E CB 3.169 32.784 29.700 -0.141 0.000 1.221 30 E HN -0.349 7.946 8.360 -0.109 0.000 0.428 31 E N 3.291 123.151 120.200 -0.565 0.000 2.052 31 E HA 0.113 3.951 4.350 -0.854 0.000 0.283 31 E C -0.309 176.090 176.600 -0.335 0.000 1.071 31 E CA -0.355 55.556 56.400 -0.815 0.000 0.851 31 E CB 0.065 28.890 29.700 -1.460 0.000 1.066 31 E HN 0.463 8.515 8.360 -0.514 0.000 0.396 32 V N 3.659 123.482 119.914 -0.153 0.000 2.343 32 V HA -0.328 3.764 4.120 -0.046 0.000 0.247 32 V C 0.532 176.659 176.094 0.056 0.000 1.051 32 V CA 2.249 64.537 62.300 -0.020 0.000 1.036 32 V CB 0.485 32.331 31.823 0.038 0.000 0.654 32 V HN 0.457 8.564 8.190 -0.138 0.000 0.451 33 E N -3.095 117.194 120.200 0.149 0.000 2.456 33 E HA 0.240 4.676 4.350 0.143 0.000 0.276 33 E C -1.517 175.255 176.600 0.288 0.000 0.981 33 E CA -1.650 54.879 56.400 0.216 0.000 0.814 33 E CB 3.060 32.964 29.700 0.339 0.000 1.382 33 E HN -0.367 8.099 8.360 0.175 0.000 0.459 34 E N -0.362 119.968 120.200 0.218 0.000 2.204 34 E HA -0.177 4.391 4.350 0.364 0.000 0.194 34 E C 1.217 177.901 176.600 0.141 0.000 0.989 34 E CA 3.077 59.614 56.400 0.228 0.000 0.824 34 E CB -0.131 29.633 29.700 0.106 0.000 0.756 34 E HN 0.415 8.872 8.360 0.162 0.000 0.477 35 G N -2.092 106.693 108.800 -0.024 0.000 2.651 35 G HA2 -0.043 3.741 3.960 -0.292 0.000 0.207 35 G HA3 -0.043 3.549 3.960 -0.613 0.000 0.207 35 G C -1.535 173.166 174.900 -0.332 0.000 1.131 35 G CA -0.040 44.852 45.100 -0.347 0.000 0.816 35 G HN 0.235 8.508 8.290 0.010 0.023 0.534 36 W N -0.069 121.384 121.300 0.256 0.000 2.349 36 W HA 0.344 5.303 4.660 0.246 -0.151 0.309 36 W C -1.548 175.241 176.519 0.450 0.000 1.083 36 W CA -1.157 56.350 57.345 0.269 0.000 1.224 36 W CB 0.849 30.398 29.460 0.148 0.000 1.256 36 W HN -0.509 7.740 8.180 0.114 0.000 0.461 37 W N 1.275 122.752 121.300 0.295 0.000 2.736 37 W HA 0.311 5.065 4.660 0.157 0.000 0.355 37 W C -1.049 175.534 176.519 0.108 0.000 1.102 37 W CA -1.444 56.027 57.345 0.209 0.000 1.164 37 W CB 3.591 33.192 29.460 0.235 0.000 1.422 37 W HN 0.885 9.497 8.180 0.720 0.000 0.572 38 S N -1.445 114.375 115.700 0.201 0.000 2.621 38 S HA 0.903 5.417 4.470 -0.194 -0.160 0.302 38 S C -0.511 174.178 174.600 0.148 0.000 1.093 38 S CA -1.198 57.008 58.200 0.010 0.000 1.017 38 S CB 3.054 66.227 63.200 -0.045 0.000 1.077 38 S HN -0.026 8.356 8.310 0.120 0.000 0.517 39 G N -0.892 107.959 108.800 0.085 0.000 2.550 39 G HA2 0.476 4.692 3.960 0.191 0.000 0.293 39 G HA3 0.476 4.706 3.960 0.449 0.000 0.293 39 G C -3.048 171.945 174.900 0.155 0.000 1.402 39 G CA 0.498 45.739 45.100 0.234 0.000 0.784 39 G HN -0.290 7.949 8.290 -0.085 0.000 0.482 40 T N 0.885 115.536 114.554 0.162 0.000 3.031 40 T HA 0.580 5.155 4.350 0.104 -0.163 0.305 40 T C -0.352 174.418 174.700 0.117 0.000 0.985 40 T CA -0.693 61.474 62.100 0.112 0.000 1.008 40 T CB 2.540 71.448 68.868 0.068 0.000 1.005 40 T HN -0.400 7.947 8.240 0.179 0.000 0.444 41 L N 7.810 129.104 121.223 0.118 0.000 1.995 41 L HA -0.057 4.343 4.340 0.099 0.000 0.206 41 L C 0.370 177.280 176.870 0.067 0.000 1.098 41 L CA 2.770 57.668 54.840 0.097 0.000 0.762 41 L CB 0.667 42.788 42.059 0.102 0.000 0.900 41 L HN 0.228 8.533 8.230 0.124 0.000 0.441 42 N N -3.882 114.852 118.700 0.056 0.000 2.984 42 N HA 0.084 4.847 4.740 0.039 0.000 0.235 42 N C -0.413 175.117 175.510 0.035 0.000 1.025 42 N CA 0.831 53.906 53.050 0.041 0.000 1.173 42 N CB 0.720 39.228 38.487 0.035 0.000 1.615 42 N HN 0.144 8.561 8.380 0.061 0.000 0.560 43 N N -1.458 117.261 118.700 0.032 0.000 2.387 43 N HA 0.063 4.817 4.740 0.023 0.000 0.259 43 N C -1.482 174.041 175.510 0.022 0.000 1.369 43 N CA 0.257 53.321 53.050 0.024 0.000 0.867 43 N CB 1.579 40.076 38.487 0.018 0.000 1.341 43 N HN -0.080 8.320 8.380 0.034 0.000 0.495 44 K N -0.015 120.403 120.400 0.030 0.000 2.375 44 K HA 0.272 4.600 4.320 0.014 0.000 0.249 44 K C -2.256 174.359 176.600 0.025 0.000 0.942 44 K CA -0.734 55.568 56.287 0.025 0.000 0.806 44 K CB 2.409 34.928 32.500 0.031 0.000 1.227 44 K HN -0.579 7.695 8.250 0.040 0.000 0.430 45 L N 1.457 122.681 121.223 0.002 0.000 2.362 45 L HA 0.561 5.044 4.340 -0.006 -0.146 0.271 45 L C -0.506 176.329 176.870 -0.059 0.000 1.002 45 L CA -1.145 53.683 54.840 -0.020 0.000 0.818 45 L CB 2.988 45.032 42.059 -0.025 0.000 1.298 45 L HN 0.363 8.591 8.230 -0.004 0.000 0.420 46 G N 2.209 110.931 108.800 -0.131 0.000 2.554 46 G HA2 0.593 4.459 3.960 -0.157 0.000 0.306 46 G HA3 0.593 4.445 3.960 -0.180 0.000 0.306 46 G C -3.322 171.309 174.900 -0.449 0.000 1.320 46 G CA 0.377 45.348 45.100 -0.215 0.000 0.800 46 G HN -0.457 7.750 8.290 -0.138 0.000 0.481 47 L N -3.049 117.890 121.223 -0.473 0.000 2.350 47 L HA 1.049 5.080 4.340 -0.792 -0.166 0.260 47 L C -1.436 175.177 176.870 -0.428 0.000 1.015 47 L CA -1.152 53.364 54.840 -0.540 0.000 0.821 47 L CB 3.994 45.953 42.059 -0.168 0.000 1.370 47 L HN -0.398 7.653 8.230 -0.299 0.000 0.416 48 F N -6.152 113.985 119.950 0.312 0.000 2.770 48 F HA 0.897 5.938 4.527 0.433 -0.254 0.313 48 F C -2.860 173.105 175.800 0.274 0.000 1.154 48 F CA -3.630 54.553 58.000 0.305 0.000 0.923 48 F CB -0.020 39.061 39.000 0.135 0.000 1.301 48 F HN 0.436 8.777 8.300 0.068 0.000 0.449 49 P HA 0.296 4.800 4.420 -0.190 -0.199 0.263 49 P C 0.484 177.773 177.300 -0.020 0.000 1.195 49 P CA -0.060 63.037 63.100 -0.006 0.000 0.762 49 P CB -0.017 31.630 31.700 -0.088 0.000 0.799 50 S N 5.895 121.494 115.700 -0.168 0.000 2.474 50 S HA -0.340 3.928 4.470 -0.337 0.000 0.235 50 S C 0.659 175.052 174.600 -0.345 0.000 0.997 50 S CA 3.108 61.059 58.200 -0.414 0.000 0.949 50 S CB -0.046 62.590 63.200 -0.939 0.000 0.766 50 S HN 0.896 8.964 8.310 -0.209 0.116 0.517 51 N N -1.210 117.337 118.700 -0.255 0.000 2.364 51 N HA -0.173 4.402 4.740 -0.275 0.000 0.183 51 N C 1.026 176.375 175.510 -0.269 0.000 1.022 51 N CA 2.381 55.273 53.050 -0.263 0.000 0.883 51 N CB 0.157 38.480 38.487 -0.272 0.000 0.965 51 N HN -0.058 8.131 8.380 -0.238 0.047 0.438 52 F N -1.784 117.996 119.950 -0.283 0.000 2.061 52 F HA -0.219 4.208 4.527 -0.167 0.000 0.283 52 F C 0.780 176.455 175.800 -0.209 0.000 1.218 52 F CA 2.458 60.316 58.000 -0.238 0.000 1.123 52 F CB 0.376 39.179 39.000 -0.328 0.000 1.004 52 F HN -0.802 7.502 8.300 0.066 0.035 0.493 53 V N -5.108 114.791 119.914 -0.025 0.000 3.025 53 V HA -0.376 3.694 4.120 -0.082 0.000 0.254 53 V C -1.325 174.714 176.094 -0.091 0.000 1.718 53 V CA 1.043 63.284 62.300 -0.099 0.000 1.602 53 V CB 0.157 31.891 31.823 -0.147 0.000 0.914 53 V HN -0.077 8.085 8.190 -0.047 0.000 0.528 54 K N 4.973 125.337 120.400 -0.060 0.000 2.450 54 K HA 0.161 4.434 4.320 -0.079 0.000 0.257 54 K C -1.262 175.316 176.600 -0.037 0.000 0.953 54 K CA -1.745 54.508 56.287 -0.056 0.000 0.844 54 K CB 1.709 34.184 32.500 -0.041 0.000 1.103 54 K HN 0.064 8.250 8.250 -0.046 0.036 0.429 55 E N 5.890 126.066 120.200 -0.041 0.000 2.414 55 E HA -0.207 4.150 4.350 0.012 0.000 0.263 55 E C -0.618 175.980 176.600 -0.004 0.000 1.000 55 E CA 1.266 57.660 56.400 -0.009 0.000 0.914 55 E CB 0.079 29.776 29.700 -0.007 0.000 0.948 55 E HN 0.565 8.886 8.360 -0.066 0.000 0.444 56 L N 6.779 128.008 121.223 0.011 0.000 2.471 56 L HA 0.101 4.441 4.340 0.001 0.000 0.186 56 L C 0.448 177.325 176.870 0.012 0.000 1.191 56 L CA 0.320 55.165 54.840 0.009 0.000 0.835 56 L CB 1.146 43.213 42.059 0.014 0.000 1.092 56 L HN -0.284 7.959 8.230 0.022 0.000 0.495 57 E N -2.224 117.987 120.200 0.019 0.000 7.284 57 E HA -0.337 4.024 4.350 0.019 0.000 0.335 57 E C -1.582 175.023 176.600 0.008 0.000 0.856 57 E CA 0.611 57.020 56.400 0.015 0.000 1.267 57 E CB -0.182 29.526 29.700 0.014 0.000 0.931 57 E HN 0.056 8.431 8.360 0.025 0.000 0.275 58 L N 0.852 122.079 121.223 0.006 0.000 2.409 58 L HA 0.336 4.673 4.340 -0.004 0.000 0.262 58 L C 0.307 177.159 176.870 -0.029 0.000 0.992 58 L CA -0.341 54.499 54.840 0.001 0.000 0.817 58 L CB 1.753 43.829 42.059 0.028 0.000 1.350 58 L HN 0.091 8.326 8.230 0.009 0.000 0.411 59 E N 2.251 122.396 120.200 -0.091 0.000 2.021 59 E HA -0.151 4.127 4.350 -0.120 0.000 0.189 59 E C 0.510 176.999 176.600 -0.186 0.000 0.980 59 E CA 0.942 57.230 56.400 -0.187 0.000 0.803 59 E CB 0.414 29.911 29.700 -0.338 0.000 0.766 59 E HN 0.471 8.779 8.360 -0.087 0.000 0.449 60 H N 0.000 119.073 119.070 0.005 0.000 2.539 60 H HA 0.000 4.559 4.556 0.005 0.000 0.296 60 H CA 0.000 56.051 56.048 0.005 0.000 1.023 60 H CB 0.000 29.764 29.762 0.003 0.000 1.292 60 H HN 0.000 8.116 8.280 -0.274 0.000 0.496