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 2k88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSQKNGIAT LLQAEKEAHE IVSKARKYRQ DKLKQAKTDA AKEIDSYKIQ DATA SEQUENCE KDKELKEFEC 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 2.414 122.327 119.914 -0.001 0.000 2.266 2 V HA 0.260 4.380 4.120 -0.001 0.000 0.266 2 V C -1.055 175.039 176.094 -0.001 0.000 1.036 2 V CA -0.065 62.234 62.300 -0.001 0.000 0.828 2 V CB -0.519 31.303 31.823 -0.000 0.000 1.081 2 V HN -0.067 8.122 8.190 -0.001 0.000 0.449 3 S N 4.175 119.875 115.700 -0.001 0.000 2.608 3 S HA 0.312 4.781 4.470 -0.002 0.000 0.291 3 S C -1.218 173.381 174.600 -0.002 0.000 1.146 3 S CA -0.313 57.886 58.200 -0.002 0.000 1.043 3 S CB 0.953 64.152 63.200 -0.002 0.000 1.037 3 S HN 0.123 8.432 8.310 -0.001 0.000 0.520 4 Q N 1.171 120.970 119.800 -0.002 0.000 2.841 4 Q HA 0.269 4.607 4.340 -0.003 0.000 0.309 4 Q C -1.956 174.042 176.000 -0.003 0.000 0.868 4 Q CA 0.045 55.847 55.803 -0.003 0.000 0.760 4 Q CB 1.912 30.648 28.738 -0.002 0.000 1.454 4 Q HN 0.145 8.414 8.270 -0.002 0.000 0.449 5 K N 0.007 120.405 120.400 -0.004 0.000 2.533 5 K HA 0.274 4.591 4.320 -0.004 0.000 0.284 5 K C -2.020 174.577 176.600 -0.006 0.000 1.025 5 K CA -0.016 56.268 56.287 -0.005 0.000 0.900 5 K CB 1.364 33.861 32.500 -0.005 0.000 1.519 5 K HN 0.386 8.633 8.250 -0.005 0.000 0.432 6 N N 0.560 119.257 118.700 -0.006 0.000 2.533 6 N HA 0.121 4.856 4.740 -0.008 0.000 0.289 6 N C -1.314 174.192 175.510 -0.007 0.000 1.103 6 N CA 0.048 53.094 53.050 -0.007 0.000 0.877 6 N CB 0.608 39.091 38.487 -0.006 0.000 1.419 6 N HN 0.060 8.437 8.380 -0.005 0.000 0.517 7 G N -0.082 108.713 108.800 -0.008 0.000 2.911 7 G HA2 0.296 4.252 3.960 -0.006 0.000 0.299 7 G HA3 0.296 4.252 3.960 -0.007 0.000 0.299 7 G C -1.394 173.500 174.900 -0.009 0.000 1.283 7 G CA 0.133 45.229 45.100 -0.008 0.000 0.805 7 G HN 0.121 8.405 8.290 -0.009 0.000 0.548 8 I N -4.318 116.247 120.570 -0.008 0.000 3.736 8 I HA 0.384 4.548 4.170 -0.010 0.000 0.338 8 I C -1.004 175.107 176.117 -0.010 0.000 1.558 8 I CA -0.484 60.810 61.300 -0.009 0.000 1.147 8 I CB 0.762 38.757 38.000 -0.007 0.000 1.275 8 I HN 0.130 8.335 8.210 -0.007 0.000 0.454 9 A N 0.520 123.334 122.820 -0.011 0.000 1.475 9 A HA -0.012 4.300 4.320 -0.013 0.000 0.201 9 A C 1.545 179.122 177.584 -0.012 0.000 1.981 9 A CA 0.597 52.627 52.037 -0.011 0.000 1.612 9 A CB 0.049 19.044 19.000 -0.009 0.000 1.532 9 A HN -0.176 7.889 8.150 -0.011 0.079 0.294 10 T N 2.758 117.306 114.554 -0.010 0.000 2.849 10 T HA -0.278 4.066 4.350 -0.009 0.000 0.270 10 T C 1.904 176.596 174.700 -0.013 0.000 1.066 10 T CA 2.848 64.942 62.100 -0.010 0.000 1.130 10 T CB -0.396 68.468 68.868 -0.008 0.000 0.864 10 T HN 0.167 8.401 8.240 -0.009 0.000 0.481 11 L N -0.532 120.682 121.223 -0.016 0.000 2.131 11 L HA -0.117 4.212 4.340 -0.018 0.000 0.210 11 L C 1.057 177.910 176.870 -0.028 0.000 1.092 11 L CA 2.693 57.521 54.840 -0.020 0.000 0.759 11 L CB -1.497 40.549 42.059 -0.021 0.000 0.903 11 L HN -0.286 7.908 8.230 -0.014 0.028 0.435 12 L N -1.452 119.754 121.223 -0.027 0.000 2.127 12 L HA -0.384 3.928 4.340 -0.047 0.000 0.211 12 L C 2.097 178.949 176.870 -0.030 0.000 1.089 12 L CA 3.104 57.924 54.840 -0.034 0.000 0.757 12 L CB -0.451 41.592 42.059 -0.026 0.000 0.899 12 L HN -0.237 7.847 8.230 -0.022 0.133 0.434 13 Q N -0.974 118.814 119.800 -0.020 0.000 2.079 13 Q HA -0.338 3.995 4.340 -0.011 0.000 0.200 13 Q C 2.031 178.023 176.000 -0.013 0.000 0.974 13 Q CA 3.683 59.478 55.803 -0.013 0.000 0.840 13 Q CB -0.423 28.309 28.738 -0.009 0.000 0.898 13 Q HN -0.396 7.724 8.270 -0.018 0.139 0.430 14 A N -0.982 121.828 122.820 -0.016 0.000 1.930 14 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 14 A C 1.887 179.459 177.584 -0.021 0.000 1.175 14 A CA 2.980 55.009 52.037 -0.013 0.000 0.627 14 A CB -1.016 17.977 19.000 -0.012 0.000 0.815 14 A HN -0.530 7.529 8.150 -0.018 0.080 0.443 15 E N -1.247 118.924 120.200 -0.049 0.000 2.047 15 E HA -0.330 3.960 4.350 -0.099 0.000 0.191 15 E C 2.292 178.831 176.600 -0.102 0.000 0.987 15 E CA 3.181 59.519 56.400 -0.105 0.000 0.799 15 E CB -0.082 29.531 29.700 -0.145 0.000 0.752 15 E HN -0.062 8.271 8.360 -0.046 0.000 0.449 16 K N -1.053 119.313 120.400 -0.056 0.000 2.002 16 K HA -0.304 4.009 4.320 -0.012 0.000 0.209 16 K C 2.516 179.136 176.600 0.034 0.000 1.048 16 K CA 3.540 59.821 56.287 -0.010 0.000 0.930 16 K CB -0.003 32.493 32.500 -0.007 0.000 0.714 16 K HN -0.177 8.043 8.250 -0.050 0.000 0.438 17 E N -1.481 118.731 120.200 0.021 0.000 2.077 17 E HA -0.321 4.047 4.350 0.030 0.000 0.193 17 E C 2.335 178.964 176.600 0.048 0.000 0.989 17 E CA 3.137 59.554 56.400 0.029 0.000 0.800 17 E CB -0.194 29.515 29.700 0.015 0.000 0.746 17 E HN -0.213 8.150 8.360 0.005 0.000 0.452 18 A N -0.651 122.201 122.820 0.054 0.000 1.877 18 A HA -0.268 4.087 4.320 0.058 0.000 0.216 18 A C 2.326 180.002 177.584 0.153 0.000 1.186 18 A CA 3.169 55.257 52.037 0.083 0.000 0.620 18 A CB -0.818 18.229 19.000 0.077 0.000 0.822 18 A HN 0.004 8.069 8.150 0.033 0.104 0.443 19 H N -1.438 117.634 119.070 0.003 0.000 2.387 19 H HA -0.235 4.324 4.556 0.005 0.000 0.299 19 H C 2.697 178.029 175.328 0.007 0.000 1.090 19 H CA 2.420 58.471 56.048 0.005 0.000 1.332 19 H CB -0.165 29.600 29.762 0.005 0.000 1.386 19 H HN -0.013 8.391 8.280 0.207 0.000 0.516 20 E N 0.595 120.869 120.200 0.123 0.000 2.047 20 E HA -0.260 4.125 4.350 0.058 0.000 0.191 20 E C 2.475 179.097 176.600 0.037 0.000 0.987 20 E CA 3.262 59.700 56.400 0.063 0.000 0.799 20 E CB -0.351 29.380 29.700 0.051 0.000 0.752 20 E HN -0.172 8.169 8.360 0.134 0.099 0.449 21 I N -0.077 120.514 120.570 0.034 0.000 2.252 21 I HA -0.452 3.723 4.170 0.009 0.000 0.245 21 I C 2.004 178.127 176.117 0.009 0.000 1.102 21 I CA 4.323 65.633 61.300 0.016 0.000 1.385 21 I CB -0.026 37.982 38.000 0.013 0.000 1.064 21 I HN -0.021 8.217 8.210 0.047 0.000 0.414 22 V N -0.472 119.448 119.914 0.009 0.000 2.427 22 V HA -0.538 3.578 4.120 -0.007 0.000 0.248 22 V C 2.131 178.208 176.094 -0.029 0.000 1.051 22 V CA 4.897 67.189 62.300 -0.014 0.000 1.048 22 V CB -0.808 30.997 31.823 -0.030 0.000 0.666 22 V HN 0.150 8.357 8.190 0.028 0.000 0.456 23 S N -0.163 115.515 115.700 -0.037 0.000 2.368 23 S HA -0.294 4.143 4.470 -0.054 0.000 0.224 23 S C 2.036 176.640 174.600 0.008 0.000 1.029 23 S CA 3.830 62.010 58.200 -0.034 0.000 0.988 23 S CB -0.244 62.935 63.200 -0.035 0.000 0.838 23 S HN 0.091 8.278 8.310 -0.028 0.106 0.462 24 K N 1.405 121.819 120.400 0.024 0.000 2.057 24 K HA -0.243 4.121 4.320 0.073 0.000 0.207 24 K C 2.021 178.668 176.600 0.079 0.000 1.049 24 K CA 2.788 59.109 56.287 0.057 0.000 0.931 24 K CB -0.006 32.519 32.500 0.042 0.000 0.714 24 K HN -0.082 8.178 8.250 0.017 0.000 0.440 25 A N -1.542 121.301 122.820 0.038 0.000 1.908 25 A HA -0.282 4.060 4.320 0.036 0.000 0.218 25 A C 2.462 180.086 177.584 0.066 0.000 1.181 25 A CA 3.196 55.256 52.037 0.039 0.000 0.627 25 A CB -0.727 18.277 19.000 0.007 0.000 0.818 25 A HN 0.155 8.315 8.150 0.018 0.000 0.445 26 R N -1.761 118.763 120.500 0.039 0.000 2.066 26 R HA -0.291 4.065 4.340 0.028 0.000 0.232 26 R C 2.127 178.453 176.300 0.042 0.000 1.131 26 R CA 3.544 59.661 56.100 0.028 0.000 0.955 26 R CB -0.122 30.178 30.300 -0.001 0.000 0.851 26 R HN -0.409 7.874 8.270 0.022 0.000 0.432 27 K N -0.041 120.389 120.400 0.049 0.000 2.057 27 K HA -0.289 4.038 4.320 0.011 0.000 0.207 27 K C 2.303 178.932 176.600 0.048 0.000 1.049 27 K CA 3.073 59.383 56.287 0.038 0.000 0.931 27 K CB -0.257 32.267 32.500 0.040 0.000 0.714 27 K HN -0.164 8.114 8.250 0.047 0.000 0.440 28 Y N -0.066 120.228 120.300 -0.009 0.000 2.200 28 Y HA -0.356 4.190 4.550 -0.006 0.000 0.290 28 Y C 2.223 178.118 175.900 -0.007 0.000 1.137 28 Y CA 3.992 62.088 58.100 -0.007 0.000 1.163 28 Y CB 0.230 38.686 38.460 -0.006 0.000 0.988 28 Y HN 0.066 8.485 8.280 0.232 0.000 0.518 29 R N -1.110 119.492 120.500 0.169 0.000 2.073 29 R HA -0.456 3.956 4.340 0.119 0.000 0.234 29 R C 2.020 178.342 176.300 0.036 0.000 1.134 29 R CA 3.815 59.972 56.100 0.095 0.000 0.952 29 R CB -0.289 30.050 30.300 0.065 0.000 0.850 29 R HN 0.005 8.378 8.270 0.171 0.000 0.433 30 Q N -1.176 118.634 119.800 0.018 0.000 2.079 30 Q HA -0.288 4.050 4.340 -0.003 0.000 0.200 30 Q C 1.975 177.957 176.000 -0.030 0.000 0.974 30 Q CA 3.321 59.121 55.803 -0.006 0.000 0.840 30 Q CB -0.221 28.512 28.738 -0.008 0.000 0.898 30 Q HN 0.137 8.424 8.270 0.029 0.000 0.430 31 D N -0.451 119.914 120.400 -0.059 0.000 2.117 31 D HA -0.290 4.302 4.640 -0.080 0.000 0.197 31 D C 1.978 178.213 176.300 -0.109 0.000 0.987 31 D CA 3.562 57.498 54.000 -0.106 0.000 0.829 31 D CB 0.108 40.796 40.800 -0.186 0.000 0.961 31 D HN -0.131 8.102 8.370 -0.051 0.106 0.460 32 K N -0.094 120.245 120.400 -0.101 0.000 2.057 32 K HA -0.211 4.056 4.320 -0.089 0.000 0.206 32 K C 2.537 179.122 176.600 -0.025 0.000 1.050 32 K CA 3.038 59.289 56.287 -0.060 0.000 0.935 32 K CB 0.098 32.604 32.500 0.009 0.000 0.715 32 K HN -0.208 7.884 8.250 -0.089 0.105 0.439 33 L N -1.120 120.095 121.223 -0.012 0.000 2.046 33 L HA -0.412 3.927 4.340 -0.003 0.000 0.208 33 L C 2.151 179.012 176.870 -0.015 0.000 1.077 33 L CA 3.097 57.933 54.840 -0.007 0.000 0.747 33 L CB -0.204 41.854 42.059 -0.001 0.000 0.896 33 L HN 0.122 8.347 8.230 -0.008 0.000 0.432 34 K N -1.099 119.287 120.400 -0.023 0.000 2.001 34 K HA -0.392 3.917 4.320 -0.018 0.000 0.208 34 K C 1.995 178.579 176.600 -0.026 0.000 1.048 34 K CA 3.050 59.323 56.287 -0.023 0.000 0.932 34 K CB -0.426 32.057 32.500 -0.028 0.000 0.715 34 K HN 0.062 8.296 8.250 -0.027 0.000 0.437 35 Q N -0.532 119.246 119.800 -0.036 0.000 2.084 35 Q HA -0.334 3.987 4.340 -0.031 0.000 0.202 35 Q C 2.092 178.078 176.000 -0.024 0.000 0.978 35 Q CA 3.148 58.931 55.803 -0.035 0.000 0.844 35 Q CB 0.029 28.736 28.738 -0.051 0.000 0.898 35 Q HN -0.233 8.009 8.270 -0.046 0.000 0.426 36 A N -0.668 122.140 122.820 -0.020 0.000 1.877 36 A HA -0.314 3.999 4.320 -0.012 0.000 0.216 36 A C 1.731 179.309 177.584 -0.011 0.000 1.186 36 A CA 3.068 55.097 52.037 -0.013 0.000 0.620 36 A CB -0.901 18.094 19.000 -0.008 0.000 0.822 36 A HN 0.211 8.240 8.150 -0.024 0.106 0.443 37 K N -1.373 119.021 120.400 -0.011 0.000 2.044 37 K HA -0.391 3.924 4.320 -0.008 0.000 0.210 37 K C 2.380 178.975 176.600 -0.008 0.000 1.049 37 K CA 3.616 59.897 56.287 -0.009 0.000 0.927 37 K CB -0.118 32.377 32.500 -0.009 0.000 0.713 37 K HN -0.014 8.229 8.250 -0.013 0.000 0.443 38 T N 0.878 115.427 114.554 -0.009 0.000 2.746 38 T HA -0.421 3.926 4.350 -0.006 0.000 0.267 38 T C 1.844 176.541 174.700 -0.004 0.000 1.039 38 T CA 5.329 67.425 62.100 -0.007 0.000 1.142 38 T CB -0.581 68.281 68.868 -0.010 0.000 0.866 38 T HN -0.479 7.750 8.240 -0.012 0.003 0.444 39 D N 1.744 122.141 120.400 -0.006 0.000 2.117 39 D HA -0.278 4.362 4.640 -0.000 0.000 0.197 39 D C 2.033 178.332 176.300 -0.002 0.000 0.987 39 D CA 3.759 57.757 54.000 -0.003 0.000 0.829 39 D CB 0.197 40.994 40.800 -0.005 0.000 0.961 39 D HN -0.685 7.603 8.370 -0.009 0.076 0.460 40 A N -0.703 122.113 122.820 -0.006 0.000 1.877 40 A HA -0.261 4.052 4.320 -0.012 0.000 0.216 40 A C 1.831 179.413 177.584 -0.003 0.000 1.186 40 A CA 3.160 55.192 52.037 -0.008 0.000 0.620 40 A CB -0.724 18.270 19.000 -0.011 0.000 0.822 40 A HN 0.002 8.147 8.150 -0.007 0.000 0.443 41 A N -1.709 121.110 122.820 -0.001 0.000 1.908 41 A HA -0.344 3.979 4.320 0.004 0.000 0.218 41 A C 2.078 179.669 177.584 0.011 0.000 1.181 41 A CA 3.257 55.297 52.037 0.004 0.000 0.627 41 A CB -0.869 18.132 19.000 0.002 0.000 0.818 41 A HN 0.052 8.201 8.150 -0.003 0.000 0.445 42 K N -1.739 118.668 120.400 0.011 0.000 2.097 42 K HA -0.306 4.025 4.320 0.018 0.000 0.205 42 K C 2.023 178.642 176.600 0.031 0.000 1.050 42 K CA 3.338 59.636 56.287 0.018 0.000 0.938 42 K CB -0.061 32.447 32.500 0.013 0.000 0.718 42 K HN -0.084 8.169 8.250 0.006 0.000 0.442 43 E N 0.120 120.336 120.200 0.027 0.000 2.051 43 E HA -0.268 4.116 4.350 0.057 0.000 0.192 43 E C 2.576 179.215 176.600 0.065 0.000 0.991 43 E CA 3.192 59.615 56.400 0.039 0.000 0.799 43 E CB 0.004 29.708 29.700 0.006 0.000 0.748 43 E HN -0.313 7.956 8.360 0.015 0.100 0.449 44 I N -0.771 119.822 120.570 0.038 0.000 2.252 44 I HA -0.496 3.707 4.170 0.056 0.000 0.245 44 I C 2.038 178.206 176.117 0.084 0.000 1.102 44 I CA 4.003 65.335 61.300 0.052 0.000 1.385 44 I CB -0.093 37.918 38.000 0.019 0.000 1.064 44 I HN -0.001 8.220 8.210 0.019 0.000 0.414 45 D N -0.385 120.048 120.400 0.055 0.000 2.097 45 D HA -0.274 4.391 4.640 0.041 0.000 0.197 45 D C 2.416 178.747 176.300 0.053 0.000 0.984 45 D CA 3.426 57.453 54.000 0.045 0.000 0.826 45 D CB -0.182 40.634 40.800 0.026 0.000 0.973 45 D HN -0.120 8.275 8.370 0.041 0.000 0.460 46 S N -0.148 115.589 115.700 0.062 0.000 2.368 46 S HA -0.298 4.189 4.470 0.028 0.000 0.225 46 S C 1.968 176.610 174.600 0.070 0.000 1.030 46 S CA 3.270 61.503 58.200 0.055 0.000 0.999 46 S CB 0.151 63.386 63.200 0.057 0.000 0.844 46 S HN 0.069 8.301 8.310 0.062 0.115 0.459 47 Y N 2.618 122.915 120.300 -0.005 0.000 2.242 47 Y HA -0.280 4.268 4.550 -0.004 0.000 0.291 47 Y C 1.585 177.481 175.900 -0.007 0.000 1.137 47 Y CA 3.344 61.441 58.100 -0.005 0.000 1.181 47 Y CB 0.211 38.669 38.460 -0.004 0.000 0.989 47 Y HN -0.025 8.390 8.280 0.225 0.000 0.527 48 K N 0.243 120.727 120.400 0.139 0.000 2.057 48 K HA -0.322 4.052 4.320 0.090 0.000 0.206 48 K C 2.459 179.050 176.600 -0.015 0.000 1.050 48 K CA 3.353 59.680 56.287 0.067 0.000 0.935 48 K CB -0.153 32.388 32.500 0.069 0.000 0.715 48 K HN -0.131 8.020 8.250 0.166 0.198 0.439 49 I N -0.435 120.124 120.570 -0.017 0.000 2.353 49 I HA -0.484 3.664 4.170 -0.037 0.000 0.248 49 I C 1.924 177.998 176.117 -0.073 0.000 1.119 49 I CA 3.791 65.068 61.300 -0.038 0.000 1.417 49 I CB -0.055 37.931 38.000 -0.023 0.000 1.078 49 I HN 0.023 8.238 8.210 0.008 0.000 0.421 50 Q N -0.338 119.402 119.800 -0.101 0.000 2.079 50 Q HA -0.341 3.941 4.340 -0.098 0.000 0.200 50 Q C 2.168 178.055 176.000 -0.188 0.000 0.974 50 Q CA 3.683 59.403 55.803 -0.139 0.000 0.840 50 Q CB -0.092 28.548 28.738 -0.163 0.000 0.898 50 Q HN 0.162 8.381 8.270 -0.086 0.000 0.430 51 K N -0.339 119.902 120.400 -0.266 0.000 2.057 51 K HA -0.314 3.849 4.320 -0.262 0.000 0.206 51 K C 1.982 178.504 176.600 -0.130 0.000 1.050 51 K CA 3.539 59.676 56.287 -0.250 0.000 0.935 51 K CB -0.273 32.048 32.500 -0.299 0.000 0.715 51 K HN -0.109 7.859 8.250 -0.292 0.107 0.439 52 D N -0.755 119.586 120.400 -0.098 0.000 2.117 52 D HA -0.211 4.393 4.640 -0.060 0.000 0.198 52 D C 2.416 178.666 176.300 -0.083 0.000 0.982 52 D CA 3.196 57.153 54.000 -0.071 0.000 0.828 52 D CB -0.123 40.645 40.800 -0.053 0.000 0.967 52 D HN -0.219 8.092 8.370 -0.099 0.000 0.464 53 K N -1.619 118.725 120.400 -0.093 0.000 2.057 53 K HA -0.294 3.951 4.320 -0.125 0.000 0.206 53 K C 2.449 178.990 176.600 -0.099 0.000 1.050 53 K CA 3.198 59.421 56.287 -0.106 0.000 0.935 53 K CB -0.171 32.272 32.500 -0.095 0.000 0.715 53 K HN -0.123 7.966 8.250 -0.092 0.106 0.439 54 E N -0.639 119.509 120.200 -0.087 0.000 2.072 54 E HA -0.272 4.048 4.350 -0.049 0.000 0.191 54 E C 2.002 178.568 176.600 -0.057 0.000 0.985 54 E CA 2.656 59.016 56.400 -0.067 0.000 0.801 54 E CB -0.185 29.468 29.700 -0.078 0.000 0.750 54 E HN -0.402 7.899 8.360 -0.099 0.000 0.452 55 L N -1.997 119.188 121.223 -0.064 0.000 2.109 55 L HA -0.207 4.111 4.340 -0.037 0.000 0.207 55 L C 1.905 178.746 176.870 -0.049 0.000 1.086 55 L CA 2.310 57.121 54.840 -0.048 0.000 0.760 55 L CB 0.381 42.413 42.059 -0.045 0.000 0.910 55 L HN -0.279 7.906 8.230 -0.076 0.000 0.437 56 K N -1.656 118.702 120.400 -0.069 0.000 2.097 56 K HA -0.232 4.050 4.320 -0.064 0.000 0.206 56 K C 0.402 176.952 176.600 -0.084 0.000 1.049 56 K CA 1.288 57.525 56.287 -0.083 0.000 0.933 56 K CB 0.679 33.108 32.500 -0.118 0.000 0.717 56 K HN -0.167 7.933 8.250 -0.078 0.104 0.442 57 E N -2.958 117.192 120.200 -0.083 0.000 9.216 57 E HA -0.262 4.083 4.350 -0.008 0.000 0.459 57 E C -0.872 175.685 176.600 -0.073 0.000 1.406 57 E CA 1.427 57.806 56.400 -0.036 0.000 2.442 57 E CB -0.477 29.227 29.700 0.007 0.000 1.033 57 E HN -0.419 7.876 8.360 -0.088 0.012 0.376 58 F N -0.260 119.683 119.950 -0.012 0.000 2.500 58 F HA 0.073 4.594 4.527 -0.010 0.000 0.285 58 F C 0.981 176.776 175.800 -0.008 0.000 1.088 58 F CA 1.531 59.525 58.000 -0.010 0.000 1.432 58 F CB 1.083 40.078 39.000 -0.010 0.000 1.131 58 F HN 0.266 8.689 8.300 0.204 0.000 0.582 59 E N -0.174 120.145 120.200 0.200 0.000 2.153 59 E HA -0.221 4.197 4.350 0.114 0.000 0.194 59 E C 0.117 176.762 176.600 0.075 0.000 0.988 59 E CA 1.740 58.207 56.400 0.112 0.000 0.811 59 E CB -0.192 29.550 29.700 0.070 0.000 0.746 59 E HN 0.430 8.903 8.360 0.189 0.000 0.466 60 C N 0.000 119.332 119.300 0.053 0.000 2.653 60 C HA 0.000 4.476 4.460 0.027 0.000 0.325 60 C CA 0.000 59.032 59.018 0.023 0.000 1.963 60 C CB 0.000 27.747 27.740 0.012 0.000 2.134 60 C HN 0.000 8.243 8.230 0.057 0.021 0.568