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 2l09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLRWTSEAK TKLKNIPFFA RSQAKARIEQ LARQAEQDIV TPELVEQARL DATA SEQUENCE EFGQLEHHHH HH 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 4.506 4.480 0.043 0.000 0.227 1 M C 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 N N 1.357 120.112 118.700 0.093 0.000 2.477 2 N HA 0.106 5.053 4.740 0.179 -0.099 0.284 2 N C -1.340 174.260 175.510 0.149 0.000 1.182 2 N CA -0.376 52.768 53.050 0.157 0.000 0.949 2 N CB 1.451 40.043 38.487 0.176 0.000 1.204 2 N HN -0.160 8.267 8.380 0.078 0.000 0.526 3 L N -1.575 119.761 121.223 0.189 0.000 2.397 3 L HA 0.466 4.839 4.340 0.054 0.000 0.266 3 L C -0.553 176.396 176.870 0.132 0.000 1.040 3 L CA -1.375 53.509 54.840 0.073 0.000 0.800 3 L CB 1.792 43.808 42.059 -0.071 0.000 1.324 3 L HN -0.249 8.379 8.230 0.298 -0.220 0.469 4 R N -1.111 119.405 120.500 0.027 0.000 2.242 4 R HA 0.013 4.453 4.340 0.167 0.000 0.334 4 R C -1.120 175.196 176.300 0.027 0.000 1.071 4 R CA -0.275 55.870 56.100 0.075 0.000 0.922 4 R CB 0.017 30.335 30.300 0.030 0.000 1.023 4 R HN 0.557 8.708 8.270 -0.030 0.101 0.458 5 W N 5.691 126.995 121.300 0.006 0.000 2.331 5 W HA 0.068 4.732 4.660 0.006 0.000 0.306 5 W C 0.847 177.370 176.519 0.005 0.000 1.162 5 W CA -0.667 56.682 57.345 0.006 0.000 1.232 5 W CB 0.584 30.049 29.460 0.009 0.000 1.235 5 W HN 0.290 8.752 8.180 0.470 0.000 0.479 6 T N 3.419 118.067 114.554 0.156 0.000 2.860 6 T HA 0.086 4.490 4.350 0.090 0.000 0.299 6 T C 0.875 175.658 174.700 0.139 0.000 1.045 6 T CA -0.585 61.580 62.100 0.107 0.000 1.071 6 T CB 1.598 70.494 68.868 0.046 0.000 0.985 6 T HN -0.068 8.213 8.240 0.069 0.000 0.537 7 S N 3.092 118.848 115.700 0.092 0.000 2.383 7 S HA -0.331 4.191 4.470 0.086 0.000 0.229 7 S C 2.210 176.859 174.600 0.083 0.000 1.030 7 S CA 3.894 62.142 58.200 0.080 0.000 1.002 7 S CB -0.671 62.560 63.200 0.051 0.000 0.829 7 S HN 0.620 8.972 8.310 0.071 0.000 0.467 8 E N 0.603 120.847 120.200 0.074 0.000 2.072 8 E HA -0.222 4.163 4.350 0.059 0.000 0.191 8 E C 1.875 178.537 176.600 0.102 0.000 0.985 8 E CA 3.180 59.621 56.400 0.068 0.000 0.801 8 E CB -0.837 28.891 29.700 0.046 0.000 0.750 8 E HN 0.350 8.741 8.360 0.063 0.007 0.452 9 A N -0.162 122.741 122.820 0.139 0.000 1.902 9 A HA -0.280 4.141 4.320 0.170 0.000 0.217 9 A C 2.049 179.844 177.584 0.351 0.000 1.181 9 A CA 2.956 55.132 52.037 0.231 0.000 0.623 9 A CB -0.686 18.441 19.000 0.212 0.000 0.818 9 A HN -0.551 7.585 8.150 0.120 0.086 0.443 10 K N -1.751 118.827 120.400 0.296 0.000 2.044 10 K HA -0.419 3.959 4.320 0.096 0.000 0.210 10 K C 2.698 179.348 176.600 0.083 0.000 1.049 10 K CA 3.698 60.073 56.287 0.147 0.000 0.927 10 K CB -0.150 32.398 32.500 0.081 0.000 0.713 10 K HN 0.257 8.671 8.250 0.273 0.000 0.443 11 T N 1.001 115.606 114.554 0.085 0.000 2.746 11 T HA -0.383 3.991 4.350 0.039 0.000 0.267 11 T C 1.716 176.459 174.700 0.071 0.000 1.039 11 T CA 4.550 66.685 62.100 0.059 0.000 1.142 11 T CB -0.199 68.699 68.868 0.050 0.000 0.866 11 T HN -0.416 7.810 8.240 0.096 0.072 0.444 12 K N 1.120 121.581 120.400 0.101 0.000 2.097 12 K HA -0.239 4.129 4.320 0.080 0.000 0.206 12 K C 2.490 179.164 176.600 0.123 0.000 1.049 12 K CA 2.355 58.705 56.287 0.105 0.000 0.933 12 K CB -0.363 32.205 32.500 0.113 0.000 0.717 12 K HN -0.188 8.058 8.250 0.116 0.073 0.442 13 L N -1.394 119.922 121.223 0.155 0.000 2.131 13 L HA -0.249 4.193 4.340 0.171 0.000 0.210 13 L C 2.018 178.924 176.870 0.060 0.000 1.092 13 L CA 2.743 57.658 54.840 0.124 0.000 0.759 13 L CB -0.300 41.777 42.059 0.031 0.000 0.903 13 L HN 0.289 8.553 8.230 0.188 0.079 0.435 14 K N -2.090 118.334 120.400 0.040 0.000 2.211 14 K HA -0.311 4.020 4.320 0.018 0.000 0.203 14 K C 0.899 177.527 176.600 0.048 0.000 1.050 14 K CA 2.820 59.124 56.287 0.028 0.000 0.945 14 K CB -0.408 32.101 32.500 0.014 0.000 0.732 14 K HN -0.585 7.579 8.250 0.046 0.113 0.451 15 N N -3.453 115.283 118.700 0.060 0.000 2.494 15 N HA -0.167 4.606 4.740 0.054 0.000 0.182 15 N C -0.208 175.350 175.510 0.081 0.000 1.076 15 N CA 0.734 53.822 53.050 0.063 0.000 0.908 15 N CB 0.183 38.706 38.487 0.060 0.000 0.967 15 N HN -0.762 7.512 8.380 0.065 0.145 0.449 16 I N 1.687 122.314 120.570 0.095 0.000 2.474 16 I HA 0.069 4.314 4.170 0.125 0.000 0.287 16 I C -2.292 173.897 176.117 0.120 0.000 1.048 16 I CA -2.305 59.067 61.300 0.120 0.000 1.383 16 I CB 0.014 38.100 38.000 0.143 0.000 1.412 16 I HN -0.863 7.223 8.210 0.090 0.178 0.531 17 P HA -0.018 4.507 4.420 0.175 0.000 0.264 17 P C -0.005 177.380 177.300 0.141 0.000 1.183 17 P CA 0.052 63.256 63.100 0.173 0.000 0.763 17 P CB 0.499 32.330 31.700 0.218 0.000 0.807 18 F N 4.823 124.735 119.950 -0.064 0.000 2.161 18 F HA -0.323 4.135 4.527 -0.115 0.000 0.300 18 F C 1.173 176.857 175.800 -0.193 0.000 1.089 18 F CA 3.118 61.003 58.000 -0.192 0.000 1.282 18 F CB -0.232 38.558 39.000 -0.349 0.000 1.010 18 F HN 0.159 8.586 8.300 0.212 0.000 0.485 19 F N -1.700 118.063 119.950 -0.312 0.000 2.269 19 F HA -0.287 3.795 4.527 -0.742 0.000 0.301 19 F C 0.358 175.961 175.800 -0.328 0.000 1.082 19 F CA 2.480 60.227 58.000 -0.421 0.000 1.360 19 F CB -0.622 38.285 39.000 -0.154 0.000 1.041 19 F HN -0.317 7.913 8.300 -0.084 0.020 0.512 20 A N -4.779 118.014 122.820 -0.045 0.000 2.538 20 A HA 0.388 4.627 4.320 -0.134 0.000 0.269 20 A C 0.239 177.812 177.584 -0.017 0.000 1.231 20 A CA -0.761 51.227 52.037 -0.081 0.000 0.948 20 A CB 0.160 19.093 19.000 -0.111 0.000 1.110 20 A HN -0.106 7.905 8.150 0.017 0.149 0.529 21 R N 0.017 120.488 120.500 -0.048 0.000 2.073 21 R HA -0.328 4.064 4.340 0.087 0.000 0.229 21 R C 1.630 177.941 176.300 0.019 0.000 1.120 21 R CA 4.341 60.450 56.100 0.016 0.000 0.967 21 R CB -0.077 30.225 30.300 0.003 0.000 0.862 21 R HN -0.412 7.595 8.270 -0.145 0.176 0.436 22 S N -1.709 113.963 115.700 -0.047 0.000 2.368 22 S HA -0.337 4.135 4.470 0.003 0.000 0.225 22 S C 1.559 176.183 174.600 0.039 0.000 1.030 22 S CA 3.592 61.782 58.200 -0.016 0.000 0.999 22 S CB -0.604 62.560 63.200 -0.061 0.000 0.844 22 S HN 0.174 8.408 8.310 -0.127 0.000 0.459 23 Q N 1.814 121.623 119.800 0.017 0.000 2.030 23 Q HA -0.301 4.070 4.340 0.052 0.000 0.204 23 Q C 1.926 178.075 176.000 0.249 0.000 0.986 23 Q CA 2.812 58.650 55.803 0.058 0.000 0.843 23 Q CB -0.478 28.190 28.738 -0.117 0.000 0.904 23 Q HN 0.064 8.309 8.270 -0.041 0.000 0.420 24 A N -0.948 122.068 122.820 0.327 0.000 1.898 24 A HA -0.348 4.329 4.320 0.595 0.000 0.216 24 A C 1.616 179.370 177.584 0.283 0.000 1.181 24 A CA 3.245 55.537 52.037 0.426 0.000 0.620 24 A CB -0.759 18.472 19.000 0.385 0.000 0.819 24 A HN 0.378 8.478 8.150 0.219 0.182 0.442 25 K N -0.806 119.752 120.400 0.264 0.000 2.074 25 K HA -0.389 4.272 4.320 0.568 0.000 0.209 25 K C 1.860 178.626 176.600 0.276 0.000 1.048 25 K CA 3.298 59.795 56.287 0.349 0.000 0.926 25 K CB -0.093 32.541 32.500 0.223 0.000 0.713 25 K HN 0.275 8.537 8.250 0.207 0.112 0.444 26 A N -2.004 120.930 122.820 0.189 0.000 1.902 26 A HA -0.238 4.162 4.320 0.132 0.000 0.217 26 A C 2.549 180.204 177.584 0.117 0.000 1.181 26 A CA 2.889 55.009 52.037 0.139 0.000 0.623 26 A CB -0.647 18.420 19.000 0.111 0.000 0.818 26 A HN -0.277 7.974 8.150 0.174 0.003 0.443 27 R N -2.167 118.414 120.500 0.136 0.000 2.066 27 R HA -0.261 4.113 4.340 0.058 0.000 0.232 27 R C 2.587 178.895 176.300 0.012 0.000 1.131 27 R CA 2.041 58.182 56.100 0.069 0.000 0.955 27 R CB -0.585 29.741 30.300 0.043 0.000 0.851 27 R HN -0.706 7.583 8.270 0.189 0.094 0.432 28 I N 0.156 120.744 120.570 0.029 0.000 2.127 28 I HA -0.479 3.636 4.170 -0.092 0.000 0.241 28 I C 2.306 178.348 176.117 -0.124 0.000 1.075 28 I CA 4.381 65.643 61.300 -0.063 0.000 1.334 28 I CB -0.305 37.662 38.000 -0.056 0.000 1.040 28 I HN 0.578 8.741 8.210 0.103 0.108 0.405 29 E N -2.342 117.823 120.200 -0.059 0.000 2.150 29 E HA -0.435 3.802 4.350 -0.188 0.000 0.193 29 E C 2.289 178.861 176.600 -0.046 0.000 0.985 29 E CA 2.915 59.270 56.400 -0.075 0.000 0.814 29 E CB -0.486 29.241 29.700 0.046 0.000 0.752 29 E HN -0.166 8.225 8.360 0.051 0.000 0.466 30 Q N 0.531 120.322 119.800 -0.015 0.000 2.123 30 Q HA -0.230 4.105 4.340 -0.009 0.000 0.199 30 Q C 2.528 178.507 176.000 -0.035 0.000 0.966 30 Q CA 2.891 58.687 55.803 -0.013 0.000 0.845 30 Q CB -0.051 28.692 28.738 0.008 0.000 0.907 30 Q HN -0.595 7.578 8.270 0.007 0.101 0.439 31 L N -1.037 120.154 121.223 -0.054 0.000 2.083 31 L HA -0.374 3.933 4.340 -0.054 0.000 0.209 31 L C 1.972 178.796 176.870 -0.077 0.000 1.083 31 L CA 2.704 57.504 54.840 -0.067 0.000 0.752 31 L CB -0.375 41.633 42.059 -0.085 0.000 0.899 31 L HN 0.239 8.351 8.230 -0.054 0.086 0.433 32 A N -1.587 121.172 122.820 -0.102 0.000 1.933 32 A HA -0.209 4.259 4.320 -0.108 -0.213 0.218 32 A C 2.284 179.825 177.584 -0.072 0.000 1.175 32 A CA 2.741 54.713 52.037 -0.108 0.000 0.628 32 A CB -0.584 18.323 19.000 -0.155 0.000 0.814 32 A HN 0.010 8.008 8.150 -0.116 0.081 0.444 33 R N -3.328 117.139 120.500 -0.055 0.000 2.148 33 R HA -0.155 4.164 4.340 -0.036 0.000 0.223 33 R C 2.279 178.560 176.300 -0.032 0.000 1.088 33 R CA 1.128 57.206 56.100 -0.036 0.000 0.985 33 R CB -0.798 29.488 30.300 -0.023 0.000 0.880 33 R HN -0.517 7.620 8.270 -0.057 0.099 0.451 34 Q N -1.348 118.430 119.800 -0.035 0.000 2.224 34 Q HA -0.144 4.182 4.340 -0.024 0.000 0.203 34 Q C 0.893 176.873 176.000 -0.033 0.000 0.970 34 Q CA 2.256 58.041 55.803 -0.031 0.000 0.865 34 Q CB 0.319 29.037 28.738 -0.033 0.000 0.922 34 Q HN -0.435 7.676 8.270 -0.042 0.134 0.445 35 A N -2.543 120.253 122.820 -0.041 0.000 2.348 35 A HA 0.052 4.352 4.320 -0.034 0.000 0.224 35 A C -0.820 176.742 177.584 -0.036 0.000 1.227 35 A CA 0.036 52.049 52.037 -0.040 0.000 0.885 35 A CB 0.448 19.419 19.000 -0.049 0.000 0.933 35 A HN -0.598 7.382 8.150 -0.048 0.141 0.506 36 E N -3.697 116.481 120.200 -0.035 0.000 2.389 36 E HA -0.272 4.060 4.350 -0.029 0.000 0.243 36 E C -1.316 175.263 176.600 -0.035 0.000 1.154 36 E CA 1.231 57.612 56.400 -0.031 0.000 0.723 36 E CB -2.549 27.138 29.700 -0.023 0.000 1.261 36 E HN -0.215 7.902 8.360 -0.037 0.221 0.390 37 Q N -3.251 116.521 119.800 -0.047 0.000 2.306 37 Q HA 0.289 4.604 4.340 -0.042 0.000 0.265 37 Q C -0.964 174.999 176.000 -0.061 0.000 1.022 37 Q CA -1.341 54.430 55.803 -0.053 0.000 0.853 37 Q CB 1.765 30.465 28.738 -0.064 0.000 1.327 37 Q HN -0.028 8.090 8.270 -0.054 0.119 0.449 38 D N -0.040 120.329 120.400 -0.051 0.000 2.348 38 D HA -0.025 4.588 4.640 -0.046 0.000 0.211 38 D C -1.032 175.225 176.300 -0.071 0.000 0.998 38 D CA 1.258 55.230 54.000 -0.047 0.000 0.873 38 D CB 1.158 41.944 40.800 -0.024 0.000 0.925 38 D HN 0.328 8.672 8.370 -0.043 0.000 0.524 39 I N -2.348 118.170 120.570 -0.087 0.000 2.406 39 I HA 0.641 4.946 4.170 -0.114 -0.203 0.290 39 I C -0.537 175.474 176.117 -0.176 0.000 0.999 39 I CA -1.792 59.442 61.300 -0.110 0.000 1.124 39 I CB 2.537 40.499 38.000 -0.063 0.000 1.289 39 I HN -0.804 7.301 8.210 -0.077 0.059 0.441 40 V N 4.114 123.852 119.914 -0.295 0.000 2.481 40 V HA 0.433 4.380 4.120 -0.288 0.000 0.286 40 V C -1.062 174.881 176.094 -0.251 0.000 1.042 40 V CA -2.101 59.973 62.300 -0.377 0.000 0.928 40 V CB 1.245 32.603 31.823 -0.774 0.000 0.986 40 V HN 1.005 8.890 8.190 -0.330 0.107 0.462 41 T N 2.124 116.571 114.554 -0.178 0.000 2.927 41 T HA 0.718 5.026 4.350 -0.069 0.000 0.281 41 T C 0.099 174.751 174.700 -0.079 0.000 0.998 41 T CA -3.947 58.095 62.100 -0.097 0.000 1.019 41 T CB 0.603 69.430 68.868 -0.068 0.000 1.061 41 T HN 0.202 8.333 8.240 -0.181 0.000 0.518 42 P HA -0.149 4.295 4.420 0.040 0.000 0.225 42 P C 1.072 178.367 177.300 -0.008 0.000 1.148 42 P CA 2.010 65.117 63.100 0.012 0.000 0.779 42 P CB -0.003 31.714 31.700 0.029 0.000 0.780 43 E N -1.408 118.775 120.200 -0.028 0.000 2.107 43 E HA -0.233 4.104 4.350 -0.021 0.000 0.191 43 E C 2.146 178.715 176.600 -0.051 0.000 0.982 43 E CA 3.112 59.492 56.400 -0.033 0.000 0.809 43 E CB -0.827 28.852 29.700 -0.035 0.000 0.756 43 E HN 0.141 8.424 8.360 -0.034 0.057 0.459 44 L N -0.773 120.403 121.223 -0.078 0.000 2.056 44 L HA -0.266 4.019 4.340 -0.091 0.000 0.207 44 L C 1.865 178.683 176.870 -0.087 0.000 1.078 44 L CA 3.281 58.059 54.840 -0.102 0.000 0.749 44 L CB -0.471 41.494 42.059 -0.156 0.000 0.901 44 L HN -0.754 7.332 8.230 -0.086 0.091 0.433 45 V N -0.987 118.891 119.914 -0.059 0.000 2.343 45 V HA -0.520 3.620 4.120 0.033 0.000 0.247 45 V C 2.342 178.443 176.094 0.011 0.000 1.051 45 V CA 4.090 66.402 62.300 0.019 0.000 1.036 45 V CB -0.898 30.991 31.823 0.110 0.000 0.654 45 V HN -0.513 7.634 8.190 -0.072 0.000 0.451 46 E N -0.519 119.680 120.200 -0.003 0.000 2.077 46 E HA -0.423 3.934 4.350 0.011 0.000 0.193 46 E C 2.207 178.780 176.600 -0.045 0.000 0.989 46 E CA 3.120 59.515 56.400 -0.008 0.000 0.800 46 E CB -0.477 29.220 29.700 -0.006 0.000 0.746 46 E HN -0.001 8.249 8.360 -0.005 0.107 0.452 47 Q N -1.326 118.435 119.800 -0.066 0.000 2.077 47 Q HA -0.371 3.920 4.340 -0.081 0.000 0.206 47 Q C 2.491 178.386 176.000 -0.175 0.000 0.989 47 Q CA 3.123 58.867 55.803 -0.098 0.000 0.853 47 Q CB -0.369 28.313 28.738 -0.093 0.000 0.907 47 Q HN -0.198 7.965 8.270 -0.057 0.073 0.418 48 A N -1.729 120.968 122.820 -0.206 0.000 1.933 48 A HA -0.226 3.983 4.320 -0.552 -0.220 0.218 48 A C 2.012 179.283 177.584 -0.523 0.000 1.175 48 A CA 2.709 54.495 52.037 -0.418 0.000 0.628 48 A CB -0.721 18.128 19.000 -0.252 0.000 0.814 48 A HN -0.285 7.782 8.150 -0.138 0.000 0.444 49 R N -1.103 119.293 120.500 -0.172 0.000 2.090 49 R HA -0.190 4.212 4.340 0.104 0.000 0.228 49 R C 2.273 178.558 176.300 -0.024 0.000 1.110 49 R CA 2.927 59.018 56.100 -0.014 0.000 0.973 49 R CB 0.179 30.509 30.300 0.049 0.000 0.869 49 R HN -0.599 7.492 8.270 -0.106 0.116 0.440 50 L N -0.475 120.705 121.223 -0.072 0.000 2.072 50 L HA -0.195 4.143 4.340 -0.003 0.000 0.205 50 L C 1.557 178.398 176.870 -0.049 0.000 1.079 50 L CA 2.751 57.568 54.840 -0.040 0.000 0.752 50 L CB -0.453 41.583 42.059 -0.039 0.000 0.906 50 L HN 0.464 8.427 8.230 -0.097 0.208 0.436 51 E N 0.155 120.264 120.200 -0.151 0.000 2.110 51 E HA -0.367 3.957 4.350 -0.044 0.000 0.193 51 E C 2.587 179.193 176.600 0.009 0.000 0.988 51 E CA 3.066 59.390 56.400 -0.127 0.000 0.804 51 E CB -0.772 28.784 29.700 -0.240 0.000 0.745 51 E HN 0.215 8.439 8.360 -0.227 0.000 0.458 52 F N -0.607 119.360 119.950 0.029 0.000 2.234 52 F HA -0.161 4.385 4.527 0.031 0.000 0.299 52 F C 2.544 178.361 175.800 0.028 0.000 1.087 52 F CA 0.841 58.859 58.000 0.031 0.000 1.340 52 F CB -0.964 38.055 39.000 0.033 0.000 1.031 52 F HN -0.503 7.584 8.300 -0.354 0.000 0.500 53 G N -2.485 106.423 108.800 0.180 0.000 2.408 53 G HA2 -0.272 3.728 3.960 0.068 0.000 0.217 53 G HA3 -0.272 3.712 3.960 0.040 0.000 0.217 53 G C 1.478 176.394 174.900 0.026 0.000 1.150 53 G CA 1.341 46.484 45.100 0.072 0.000 0.776 53 G HN -0.515 7.751 8.290 0.142 0.109 0.542 54 Q N 0.360 120.210 119.800 0.084 0.000 2.123 54 Q HA -0.209 4.241 4.340 0.184 0.000 0.199 54 Q C 2.040 178.182 176.000 0.235 0.000 0.966 54 Q CA 2.244 58.139 55.803 0.153 0.000 0.845 54 Q CB 0.508 29.313 28.738 0.112 0.000 0.907 54 Q HN -0.021 8.206 8.270 0.081 0.091 0.439 55 L N -8.157 113.180 121.223 0.190 0.000 2.591 55 L HA 0.092 4.532 4.340 0.167 0.000 0.228 55 L C -0.234 176.756 176.870 0.200 0.000 1.133 55 L CA 0.734 55.683 54.840 0.181 0.000 0.880 55 L CB 0.038 42.190 42.059 0.155 0.000 1.033 55 L HN -0.703 7.633 8.230 0.176 0.000 0.450 56 E N -0.355 119.976 120.200 0.218 0.000 2.279 56 E HA 0.201 4.689 4.350 0.230 0.000 0.252 56 E C -1.503 175.210 176.600 0.188 0.000 0.894 56 E CA -0.713 55.811 56.400 0.206 0.000 0.785 56 E CB 0.763 30.550 29.700 0.146 0.000 1.237 56 E HN -0.877 7.422 8.360 0.191 0.176 0.418 57 H N 5.680 124.840 119.070 0.150 0.000 2.472 57 H HA 0.266 4.927 4.556 0.174 0.000 0.287 57 H C 0.220 175.728 175.328 0.300 0.000 1.112 57 H CA -1.194 54.962 56.048 0.180 0.000 1.021 57 H CB -0.038 29.800 29.762 0.127 0.000 1.635 57 H HN 0.414 8.921 8.280 0.380 0.000 0.559 58 H N -0.180 119.024 119.070 0.223 0.000 4.803 58 H HA -0.487 4.294 4.556 0.152 -0.134 0.060 58 H C -0.866 174.526 175.328 0.106 0.000 0.602 58 H CA 3.274 59.424 56.048 0.171 0.000 0.950 58 H CB -1.240 28.606 29.762 0.140 0.000 0.516 58 H HN -0.158 8.494 8.280 0.317 -0.181 0.809 59 H N 1.581 120.625 119.070 -0.043 0.000 3.118 59 H HA 0.181 4.518 4.556 -0.365 0.000 0.266 59 H C 0.206 175.512 175.328 -0.037 0.000 1.465 59 H CA -1.650 54.310 56.048 -0.146 0.000 1.460 59 H CB -1.402 28.333 29.762 -0.045 0.000 1.661 59 H HN -0.290 8.320 8.280 0.622 0.044 0.516 60 H N 5.304 124.404 119.070 0.051 0.000 2.768 60 H HA 0.127 4.631 4.556 -0.087 0.000 0.219 60 H C -1.119 174.285 175.328 0.128 0.000 1.898 60 H CA -0.828 55.226 56.048 0.010 0.000 1.313 60 H CB -2.514 27.257 29.762 0.014 0.000 1.701 60 H HN 0.358 8.060 8.280 -0.964 0.000 0.534 61 H N -0.413 118.618 119.070 -0.065 0.000 2.868 61 H HA 0.069 4.676 4.556 0.085 0.000 0.278 61 H C -2.693 172.677 175.328 0.070 0.000 1.454 61 H CA -0.621 55.441 56.048 0.024 0.000 1.145 61 H CB 0.382 30.143 29.762 -0.003 0.000 1.808 61 H HN -0.082 8.025 8.280 -0.157 0.079 0.500 62 H N 0.000 118.957 119.070 -0.188 0.000 0.000 62 H HA 0.000 4.390 4.556 -0.277 0.000 0.000 62 H CA 0.000 55.924 56.048 -0.206 0.000 0.000 62 H CB 0.000 29.717 29.762 -0.076 0.000 0.000 62 H HN 0.000 8.339 8.280 0.098 0.000 0.000