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 2fmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRFHEQFIV REDLMGLAIG THGANIQQAR KVPGVTAIDL DEDTCTFHIY DATA SEQUENCE GEDQDAVKKA RSFLE 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 A HA 0.000 4.324 4.320 0.006 0.000 0.244 1 A C 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 S N 2.289 118.003 115.700 0.023 0.000 2.150 2 S HA 0.246 4.952 4.470 0.156 -0.142 0.171 2 S C 0.017 174.667 174.600 0.083 0.000 1.620 2 S CA -0.679 57.565 58.200 0.074 0.000 1.190 2 S CB 0.490 63.681 63.200 -0.016 0.000 1.102 2 S HN 0.045 8.339 8.310 -0.028 0.000 0.464 3 R N 1.698 122.269 120.500 0.118 0.000 2.362 3 R HA 0.107 4.463 4.340 0.026 0.000 0.227 3 R C -0.052 176.194 176.300 -0.090 0.000 0.905 3 R CA 0.300 56.409 56.100 0.014 0.000 1.067 3 R CB 0.803 31.060 30.300 -0.072 0.000 1.078 3 R HN 0.328 8.698 8.270 0.167 0.000 0.516 4 F N 1.492 121.555 119.950 0.188 0.000 2.451 4 F HA 0.194 4.774 4.527 0.089 0.000 0.367 4 F C -1.788 174.139 175.800 0.213 0.000 1.100 4 F CA -1.353 56.731 58.000 0.141 0.000 1.171 4 F CB 0.567 39.615 39.000 0.080 0.000 1.405 4 F HN -0.648 7.814 8.300 0.367 0.059 0.482 5 H N 0.365 119.593 119.070 0.262 0.000 2.797 5 H HA 0.739 5.561 4.556 0.275 -0.100 0.362 5 H C -1.556 173.893 175.328 0.202 0.000 1.183 5 H CA -2.644 53.572 56.048 0.280 0.000 1.197 5 H CB 3.193 33.217 29.762 0.436 0.000 1.835 5 H HN 0.054 8.392 8.280 0.098 0.000 0.567 6 E N -1.677 118.635 120.200 0.187 0.000 2.343 6 E HA 0.254 4.605 4.350 0.001 0.000 0.278 6 E C -2.374 174.363 176.600 0.228 0.000 0.910 6 E CA -0.904 55.560 56.400 0.108 0.000 0.757 6 E CB 3.509 33.239 29.700 0.052 0.000 1.218 6 E HN 0.035 8.569 8.360 0.291 0.000 0.435 7 Q N 2.231 122.148 119.800 0.196 0.000 2.342 7 Q HA 1.116 5.708 4.340 0.017 -0.241 0.267 7 Q C -0.935 175.189 176.000 0.207 0.000 1.038 7 Q CA -2.014 53.845 55.803 0.094 0.000 0.832 7 Q CB 2.358 31.086 28.738 -0.015 0.000 1.323 7 Q HN 0.289 8.644 8.270 0.142 0.000 0.448 8 F N -1.261 118.630 119.950 -0.098 0.000 2.639 8 F HA 0.326 4.827 4.527 -0.044 0.000 0.320 8 F C -2.203 173.591 175.800 -0.011 0.000 1.128 8 F CA -1.285 56.686 58.000 -0.048 0.000 1.037 8 F CB 2.681 41.651 39.000 -0.049 0.000 1.288 8 F HN 0.052 8.224 8.300 -0.213 0.000 0.463 9 I N -0.187 120.347 120.570 -0.060 0.000 2.634 9 I HA 0.056 4.111 4.170 -0.192 0.000 0.284 9 I C -0.777 175.311 176.117 -0.050 0.000 1.124 9 I CA -0.365 60.871 61.300 -0.106 0.000 1.417 9 I CB 0.546 38.531 38.000 -0.026 0.000 1.396 9 I HN -0.059 8.186 8.210 0.058 0.000 0.571 10 V N 1.573 121.450 119.914 -0.061 0.000 2.444 10 V HA 0.285 4.465 4.120 0.099 0.000 0.294 10 V C -0.556 175.563 176.094 0.041 0.000 1.022 10 V CA -2.159 60.164 62.300 0.038 0.000 0.850 10 V CB 1.251 33.126 31.823 0.086 0.000 0.992 10 V HN -0.011 8.126 8.190 -0.088 0.000 0.426 11 R N 6.374 126.905 120.500 0.053 0.000 2.756 11 R HA -0.212 4.143 4.340 0.025 0.000 0.264 11 R C 0.026 176.348 176.300 0.037 0.000 1.026 11 R CA 0.592 56.715 56.100 0.037 0.000 1.121 11 R CB 0.723 31.046 30.300 0.039 0.000 0.999 11 R HN 0.279 8.592 8.270 0.071 0.000 0.449 12 E N 0.621 120.836 120.200 0.024 0.000 2.077 12 E HA -0.384 3.979 4.350 0.023 0.000 0.193 12 E C 2.172 178.789 176.600 0.028 0.000 0.989 12 E CA 3.703 60.116 56.400 0.022 0.000 0.800 12 E CB 0.031 29.738 29.700 0.012 0.000 0.746 12 E HN 0.313 8.684 8.360 0.018 0.000 0.452 13 D N -1.500 118.916 120.400 0.026 0.000 2.123 13 D HA -0.185 4.469 4.640 0.023 0.000 0.196 13 D C 0.539 176.859 176.300 0.034 0.000 0.992 13 D CA 2.293 56.309 54.000 0.027 0.000 0.833 13 D CB -0.069 40.745 40.800 0.024 0.000 0.954 13 D HN 0.029 8.413 8.370 0.024 0.000 0.455 14 L N -6.919 114.330 121.223 0.043 0.000 3.096 14 L HA 0.446 4.814 4.340 0.048 0.000 0.247 14 L C -0.554 176.359 176.870 0.072 0.000 1.321 14 L CA -1.237 53.635 54.840 0.053 0.000 1.044 14 L CB -1.173 40.919 42.059 0.054 0.000 1.434 14 L HN -0.681 7.575 8.230 0.042 0.000 0.533 15 M N 1.332 120.975 119.600 0.071 0.000 2.325 15 M HA 0.054 4.608 4.480 0.123 -0.000 0.265 15 M C 0.436 176.808 176.300 0.121 0.000 1.094 15 M CA 1.484 56.843 55.300 0.100 0.000 1.161 15 M CB 1.488 34.132 32.600 0.073 0.000 1.358 15 M HN -0.753 7.501 8.290 0.056 0.070 0.446 16 G N -1.121 107.730 108.800 0.085 0.000 3.231 16 G HA2 -0.091 3.911 3.960 0.070 0.000 0.232 16 G HA3 -0.091 3.932 3.960 0.104 0.000 0.232 16 G C -1.509 173.424 174.900 0.055 0.000 2.928 16 G CA -0.226 44.921 45.100 0.079 0.000 0.879 16 G HN 0.011 8.340 8.290 0.066 0.000 0.424 17 L N 1.534 122.783 121.223 0.043 0.000 2.371 17 L HA 0.314 4.672 4.340 0.030 0.000 0.262 17 L C -1.599 175.287 176.870 0.027 0.000 1.054 17 L CA 0.099 54.958 54.840 0.032 0.000 0.924 17 L CB -0.785 41.290 42.059 0.027 0.000 1.295 17 L HN 0.148 8.404 8.230 0.045 0.000 0.441 18 A N 7.799 130.635 122.820 0.025 0.000 3.216 18 A HA 0.335 4.668 4.320 0.023 0.000 0.321 18 A C -0.658 176.938 177.584 0.019 0.000 1.042 18 A CA -0.555 51.496 52.037 0.023 0.000 0.838 18 A CB 0.447 19.461 19.000 0.024 0.000 1.136 18 A HN 0.214 8.379 8.150 0.025 0.000 0.483 19 I N 1.665 122.246 120.570 0.018 0.000 2.792 19 I HA -0.273 3.903 4.170 0.010 0.000 0.284 19 I C 0.229 176.361 176.117 0.024 0.000 1.166 19 I CA 0.674 61.983 61.300 0.016 0.000 1.375 19 I CB -2.641 35.368 38.000 0.015 0.000 1.421 19 I HN 0.131 8.352 8.210 0.018 0.000 0.544 20 G N 7.139 115.953 108.800 0.024 0.000 3.845 20 G HA2 -0.080 3.922 3.960 0.071 0.000 0.198 20 G HA3 -0.080 3.920 3.960 0.067 0.000 0.198 20 G C -0.829 174.104 174.900 0.054 0.000 0.890 20 G CA 0.490 45.625 45.100 0.058 0.000 0.885 20 G HN 0.509 8.802 8.290 0.006 0.000 0.407 21 T N 1.999 116.542 114.554 -0.019 0.000 0.541 21 T HA -0.388 3.912 4.350 -0.084 0.000 0.774 21 T C -0.765 173.903 174.700 -0.054 0.000 0.992 21 T CA 1.475 63.499 62.100 -0.127 0.000 4.077 21 T CB -1.132 67.537 68.868 -0.331 0.000 2.303 21 T HN -0.620 7.617 8.240 -0.005 0.000 0.398 22 H N -2.219 116.852 119.070 0.001 0.000 2.819 22 H HA -0.168 4.386 4.556 -0.004 0.000 0.315 22 H C -0.899 174.423 175.328 -0.010 0.000 1.242 22 H CA 0.073 56.118 56.048 -0.004 0.000 1.157 22 H CB -1.094 28.666 29.762 -0.005 0.000 1.451 22 H HN 0.024 8.083 8.280 -0.367 0.000 0.430 23 G N -2.733 106.096 108.800 0.049 0.000 2.491 23 G HA2 -0.205 3.758 3.960 0.005 0.000 0.508 23 G HA3 -0.205 3.770 3.960 0.026 0.000 0.508 23 G C -1.921 172.982 174.900 0.006 0.000 1.143 23 G CA -0.742 44.370 45.100 0.020 0.000 1.277 23 G HN -0.147 8.148 8.290 0.008 0.000 0.599 24 A N 1.205 124.024 122.820 -0.002 0.000 2.337 24 A HA 0.287 4.613 4.320 0.009 0.000 0.331 24 A C -0.645 176.942 177.584 0.005 0.000 1.137 24 A CA -1.272 50.768 52.037 0.005 0.000 0.807 24 A CB 3.016 22.021 19.000 0.010 0.000 1.250 24 A HN -0.298 7.849 8.150 -0.005 0.000 0.468 25 N N 2.115 120.825 118.700 0.016 0.000 2.289 25 N HA -0.262 4.489 4.740 0.018 0.000 0.184 25 N C 1.901 177.426 175.510 0.025 0.000 1.016 25 N CA 3.088 56.153 53.050 0.025 0.000 0.872 25 N CB -0.105 38.404 38.487 0.036 0.000 0.973 25 N HN 0.581 8.974 8.380 0.022 0.000 0.433 26 I N 0.165 120.751 120.570 0.027 0.000 2.193 26 I HA -0.466 3.704 4.170 0.000 0.000 0.240 26 I C 1.318 177.462 176.117 0.044 0.000 1.084 26 I CA 4.223 65.546 61.300 0.037 0.000 1.365 26 I CB -0.261 37.792 38.000 0.089 0.000 1.064 26 I HN -0.141 8.064 8.210 0.034 0.026 0.410 27 Q N -1.298 118.523 119.800 0.036 0.000 2.020 27 Q HA -0.345 4.019 4.340 0.040 0.000 0.202 27 Q C 2.777 178.788 176.000 0.019 0.000 0.982 27 Q CA 3.424 59.245 55.803 0.028 0.000 0.838 27 Q CB -0.616 28.130 28.738 0.014 0.000 0.899 27 Q HN -0.050 8.239 8.270 0.031 0.000 0.423 28 Q N -1.231 118.568 119.800 -0.002 0.000 2.045 28 Q HA -0.351 3.961 4.340 -0.047 0.000 0.206 28 Q C 2.246 178.250 176.000 0.008 0.000 0.991 28 Q CA 2.969 58.750 55.803 -0.037 0.000 0.851 28 Q CB -0.567 28.111 28.738 -0.100 0.000 0.911 28 Q HN 0.273 8.541 8.270 -0.004 0.000 0.418 29 A N -3.610 119.251 122.820 0.068 0.000 1.978 29 A HA -0.311 4.175 4.320 0.277 0.000 0.220 29 A C 0.616 178.261 177.584 0.101 0.000 1.170 29 A CA 2.681 54.806 52.037 0.146 0.000 0.636 29 A CB -0.659 18.405 19.000 0.106 0.000 0.810 29 A HN -0.529 7.653 8.150 0.053 0.000 0.448 30 R N -3.222 117.321 120.500 0.070 0.000 2.119 30 R HA -0.177 4.211 4.340 0.080 0.000 0.222 30 R C 1.578 177.912 176.300 0.057 0.000 1.088 30 R CA 1.998 58.139 56.100 0.069 0.000 0.984 30 R CB 0.128 30.468 30.300 0.067 0.000 0.884 30 R HN -0.460 7.695 8.270 0.058 0.149 0.447 31 K N -3.136 117.288 120.400 0.039 0.000 2.211 31 K HA -0.173 4.164 4.320 0.027 0.000 0.203 31 K C 0.794 177.413 176.600 0.032 0.000 1.050 31 K CA 1.132 57.434 56.287 0.025 0.000 0.945 31 K CB 0.218 32.718 32.500 0.000 0.000 0.732 31 K HN -0.154 8.010 8.250 0.033 0.106 0.451 32 V N 1.124 121.069 119.914 0.052 0.000 2.814 32 V HA -0.151 4.004 4.120 0.057 0.000 0.307 32 V C -1.151 174.978 176.094 0.058 0.000 1.089 32 V CA -1.923 60.421 62.300 0.073 0.000 1.212 32 V CB -0.890 31.017 31.823 0.139 0.000 0.912 32 V HN -0.727 7.469 8.190 0.062 0.031 0.497 33 P HA -0.045 4.396 4.420 0.035 0.000 0.274 33 P C -0.907 176.414 177.300 0.035 0.000 1.291 33 P CA 0.334 63.456 63.100 0.036 0.000 0.815 33 P CB -0.670 31.045 31.700 0.025 0.000 0.897 34 G N 2.753 111.578 108.800 0.042 0.000 3.709 34 G HA2 -0.211 3.770 3.960 0.035 0.000 0.196 34 G HA3 -0.211 3.767 3.960 0.031 0.000 0.196 34 G C -1.015 173.927 174.900 0.070 0.000 1.177 34 G CA 0.112 45.237 45.100 0.042 0.000 0.906 34 G HN -0.027 8.291 8.290 0.047 0.000 0.416 35 V N 2.746 122.708 119.914 0.079 0.000 2.509 35 V HA -0.273 4.027 4.120 0.127 -0.103 0.297 35 V C 0.045 176.206 176.094 0.112 0.000 1.014 35 V CA 0.905 63.269 62.300 0.106 0.000 1.127 35 V CB -1.275 30.607 31.823 0.099 0.000 0.925 35 V HN -0.375 7.857 8.190 0.070 0.000 0.480 36 T N 7.430 122.070 114.554 0.143 0.000 3.037 36 T HA -0.040 4.370 4.350 0.100 0.000 0.252 36 T C -0.260 174.529 174.700 0.148 0.000 1.073 36 T CA 0.053 62.230 62.100 0.130 0.000 1.091 36 T CB 0.884 69.828 68.868 0.127 0.000 0.935 36 T HN 0.554 8.794 8.240 0.177 0.107 0.488 37 A N -0.182 122.760 122.820 0.204 0.000 2.549 37 A HA 0.161 4.580 4.320 0.165 0.000 0.291 37 A C -3.224 174.505 177.584 0.242 0.000 1.034 37 A CA -0.007 52.165 52.037 0.225 0.000 0.655 37 A CB 2.287 21.443 19.000 0.261 0.000 1.299 37 A HN -0.223 8.060 8.150 0.223 0.000 0.427 38 I N -0.880 119.807 120.570 0.196 0.000 2.686 38 I HA 0.417 4.620 4.170 0.056 0.000 0.295 38 I C -2.268 173.937 176.117 0.147 0.000 1.114 38 I CA -1.007 60.378 61.300 0.141 0.000 1.038 38 I CB 3.815 41.912 38.000 0.162 0.000 1.238 38 I HN 0.106 8.427 8.210 0.186 0.000 0.420 39 D N 7.889 128.343 120.400 0.090 0.000 2.738 39 D HA 0.422 5.113 4.640 0.084 0.000 0.237 39 D C -2.531 173.766 176.300 -0.004 0.000 1.123 39 D CA -1.227 52.819 54.000 0.077 0.000 0.856 39 D CB 4.194 45.056 40.800 0.105 0.000 1.552 39 D HN 0.304 8.691 8.370 0.029 0.000 0.480 40 L N 1.870 122.980 121.223 -0.187 0.000 2.365 40 L HA 0.204 3.918 4.340 -1.043 0.000 0.273 40 L C -1.979 174.684 176.870 -0.346 0.000 1.000 40 L CA -0.934 53.533 54.840 -0.622 0.000 0.819 40 L CB 3.074 44.675 42.059 -0.763 0.000 1.284 40 L HN 0.267 8.437 8.230 -0.100 0.000 0.418 41 D N 4.052 124.236 120.400 -0.360 0.000 2.502 41 D HA 0.313 4.879 4.640 -0.123 0.000 0.249 41 D C -0.768 175.416 176.300 -0.193 0.000 1.092 41 D CA -0.658 53.241 54.000 -0.168 0.000 0.839 41 D CB 2.987 43.776 40.800 -0.019 0.000 1.264 41 D HN 0.378 8.411 8.370 -0.561 0.000 0.511 42 E N 3.688 123.807 120.200 -0.135 0.000 2.206 42 E HA 0.017 4.290 4.350 -0.128 0.000 0.195 42 E C 0.459 177.018 176.600 -0.068 0.000 0.935 42 E CA 1.577 57.912 56.400 -0.108 0.000 0.875 42 E CB 0.560 30.205 29.700 -0.092 0.000 0.841 42 E HN 0.408 8.702 8.360 -0.110 0.000 0.477 43 D N -0.055 120.314 120.400 -0.052 0.000 2.116 43 D HA -0.208 4.413 4.640 -0.031 0.000 0.193 43 D C 1.083 177.366 176.300 -0.027 0.000 0.998 43 D CA 2.864 56.844 54.000 -0.034 0.000 0.836 43 D CB -0.021 40.764 40.800 -0.026 0.000 0.951 43 D HN 0.320 8.656 8.370 -0.056 0.000 0.449 44 T N -1.528 113.011 114.554 -0.025 0.000 3.067 44 T HA -0.050 4.295 4.350 -0.009 0.000 0.257 44 T C -0.246 174.434 174.700 -0.033 0.000 1.105 44 T CA 0.903 62.995 62.100 -0.014 0.000 1.104 44 T CB 0.484 69.361 68.868 0.016 0.000 0.925 44 T HN 0.254 8.477 8.240 -0.028 0.000 0.498 45 C N -0.275 118.988 119.300 -0.062 0.000 4.619 45 C HA -0.344 4.122 4.460 -0.102 -0.068 0.304 45 C C -1.844 173.078 174.990 -0.113 0.000 1.281 45 C CA 0.789 59.757 59.018 -0.083 0.000 2.101 45 C CB -1.429 26.281 27.740 -0.051 0.000 1.221 45 C HN 0.051 8.082 8.230 -0.068 0.159 0.760 46 T N -0.291 114.166 114.554 -0.162 0.000 2.896 46 T HA 0.237 4.444 4.350 -0.238 0.000 0.297 46 T C -2.406 172.065 174.700 -0.381 0.000 1.108 46 T CA -0.656 61.297 62.100 -0.245 0.000 1.004 46 T CB 2.820 71.568 68.868 -0.200 0.000 1.159 46 T HN -0.419 7.628 8.240 -0.153 0.101 0.499 47 F N 1.536 121.108 119.950 -0.631 0.000 2.507 47 F HA 0.245 4.557 4.527 -0.358 0.000 0.325 47 F C -1.841 173.576 175.800 -0.638 0.000 1.116 47 F CA -1.048 56.578 58.000 -0.623 0.000 0.930 47 F CB 3.760 42.177 39.000 -0.971 0.000 1.146 47 F HN -0.152 7.844 8.300 -0.507 0.000 0.447 48 H N 5.104 124.244 119.070 0.117 0.000 2.529 48 H HA 0.618 5.368 4.556 0.059 -0.159 0.348 48 H C -1.182 174.048 175.328 -0.163 0.000 1.079 48 H CA -1.371 54.651 56.048 -0.043 0.000 1.198 48 H CB 3.201 32.846 29.762 -0.196 0.000 1.521 48 H HN 0.639 9.033 8.280 0.190 0.000 0.514 49 I N 1.509 122.047 120.570 -0.053 0.000 2.433 49 I HA 0.209 4.322 4.170 -0.094 0.000 0.292 49 I C -1.682 174.379 176.117 -0.094 0.000 1.001 49 I CA -2.557 58.702 61.300 -0.069 0.000 1.119 49 I CB 0.783 38.840 38.000 0.094 0.000 1.289 49 I HN 0.467 8.726 8.210 0.082 0.000 0.438 50 Y N 4.907 125.337 120.300 0.217 0.000 2.328 50 Y HA 0.228 4.930 4.550 0.254 0.000 0.333 50 Y C -1.229 174.769 175.900 0.163 0.000 0.958 50 Y CA -1.741 56.475 58.100 0.194 0.000 1.167 50 Y CB 1.433 39.970 38.460 0.129 0.000 1.151 50 Y HN 0.490 8.791 8.280 0.035 0.000 0.470 51 G N 1.159 110.162 108.800 0.338 0.000 2.921 51 G HA2 0.657 4.915 3.960 0.198 0.000 0.291 51 G HA3 0.657 4.727 3.960 0.184 0.000 0.291 51 G C -2.571 172.482 174.900 0.255 0.000 1.370 51 G CA -0.912 44.328 45.100 0.232 0.000 0.847 51 G HN 0.090 8.623 8.290 0.404 0.000 0.532 52 E N -3.242 117.063 120.200 0.174 0.000 3.105 52 E HA 0.242 4.811 4.350 0.365 0.000 0.198 52 E C -1.450 175.130 176.600 -0.034 0.000 0.976 52 E CA -1.017 55.493 56.400 0.183 0.000 1.219 52 E CB 0.611 30.393 29.700 0.137 0.000 1.081 52 E HN -0.200 8.229 8.360 0.115 0.000 0.464 53 D N -0.241 120.076 120.400 -0.138 0.000 2.804 53 D HA 0.155 4.417 4.640 -0.631 0.000 0.209 53 D C -0.669 175.460 176.300 -0.286 0.000 1.314 53 D CA -0.060 53.734 54.000 -0.343 0.000 0.894 53 D CB 3.086 43.783 40.800 -0.172 0.000 1.615 53 D HN -0.674 7.702 8.370 0.011 0.000 0.571 54 Q N 4.420 123.953 119.800 -0.445 0.000 2.112 54 Q HA -0.483 3.822 4.340 -0.058 0.000 0.206 54 Q C 0.890 176.813 176.000 -0.129 0.000 0.987 54 Q CA 4.330 60.020 55.803 -0.189 0.000 0.858 54 Q CB 0.079 28.719 28.738 -0.163 0.000 0.905 54 Q HN 0.507 8.310 8.270 -0.778 0.000 0.420 55 D N -1.706 118.608 120.400 -0.144 0.000 2.088 55 D HA -0.259 4.319 4.640 -0.103 0.000 0.191 55 D C 1.666 177.911 176.300 -0.091 0.000 0.992 55 D CA 3.459 57.395 54.000 -0.106 0.000 0.831 55 D CB -0.997 39.748 40.800 -0.091 0.000 0.973 55 D HN 0.408 8.659 8.370 -0.186 0.007 0.447 56 A N -1.016 121.763 122.820 -0.069 0.000 1.917 56 A HA -0.229 4.085 4.320 -0.010 0.000 0.219 56 A C 2.114 179.674 177.584 -0.040 0.000 1.182 56 A CA 2.950 54.969 52.037 -0.029 0.000 0.633 56 A CB -0.529 18.468 19.000 -0.005 0.000 0.819 56 A HN -0.153 7.948 8.150 -0.082 0.000 0.448 57 V N -1.642 118.249 119.914 -0.039 0.000 2.343 57 V HA -0.524 3.594 4.120 -0.003 0.000 0.247 57 V C 2.186 178.210 176.094 -0.116 0.000 1.051 57 V CA 3.794 66.076 62.300 -0.029 0.000 1.036 57 V CB -1.012 30.830 31.823 0.032 0.000 0.654 57 V HN 0.398 8.556 8.190 -0.045 0.005 0.451 58 K N -0.961 119.355 120.400 -0.140 0.000 2.209 58 K HA -0.212 3.979 4.320 -0.215 0.000 0.204 58 K C 2.951 179.352 176.600 -0.332 0.000 1.048 58 K CA 2.635 58.798 56.287 -0.207 0.000 0.940 58 K CB -0.556 31.847 32.500 -0.163 0.000 0.729 58 K HN 0.363 8.355 8.250 -0.110 0.192 0.451 59 K N -0.404 119.797 120.400 -0.332 0.000 2.044 59 K HA -0.174 3.661 4.320 -0.809 0.000 0.204 59 K C 2.086 178.174 176.600 -0.854 0.000 1.049 59 K CA 2.482 58.398 56.287 -0.619 0.000 0.945 59 K CB -0.247 32.110 32.500 -0.238 0.000 0.724 59 K HN -0.165 7.820 8.250 -0.211 0.139 0.440 60 A N -0.920 121.731 122.820 -0.281 0.000 1.978 60 A HA -0.353 4.099 4.320 0.219 0.000 0.220 60 A C 1.644 179.089 177.584 -0.232 0.000 1.170 60 A CA 3.367 55.362 52.037 -0.071 0.000 0.636 60 A CB -0.628 18.379 19.000 0.011 0.000 0.810 60 A HN 0.087 8.139 8.150 -0.164 0.000 0.448 61 R N -1.767 118.497 120.500 -0.394 0.000 2.093 61 R HA -0.200 3.716 4.340 -0.706 0.000 0.224 61 R C 1.992 177.929 176.300 -0.606 0.000 1.101 61 R CA 2.753 58.481 56.100 -0.621 0.000 0.979 61 R CB -0.228 29.678 30.300 -0.657 0.000 0.877 61 R HN -0.240 7.784 8.270 -0.367 0.026 0.441 62 S N -1.641 113.705 115.700 -0.591 0.000 2.423 62 S HA -0.176 4.065 4.470 -0.381 0.000 0.231 62 S C 1.677 176.078 174.600 -0.331 0.000 1.014 62 S CA 2.996 60.893 58.200 -0.504 0.000 0.965 62 S CB -0.232 62.614 63.200 -0.591 0.000 0.785 62 S HN -0.584 7.248 8.310 -0.648 0.090 0.495 63 F N -0.252 119.615 119.950 -0.138 0.000 2.219 63 F HA -0.027 4.455 4.527 -0.075 0.000 0.294 63 F C 1.587 177.331 175.800 -0.092 0.000 1.086 63 F CA 1.980 59.924 58.000 -0.094 0.000 1.330 63 F CB -0.326 38.630 39.000 -0.075 0.000 1.047 63 F HN -0.353 7.438 8.300 -0.647 0.122 0.495 64 L N -2.594 118.650 121.223 0.035 0.000 2.079 64 L HA -0.379 3.965 4.340 0.006 0.000 0.210 64 L C 0.286 177.176 176.870 0.034 0.000 1.081 64 L CA 2.610 57.446 54.840 -0.006 0.000 0.752 64 L CB 0.065 42.098 42.059 -0.044 0.000 0.896 64 L HN -0.174 8.035 8.230 -0.035 0.000 0.433 65 E N 0.000 120.186 120.200 -0.024 0.000 0.000 65 E HA 0.000 4.426 4.350 0.127 0.000 0.000 65 E CA 0.000 56.417 56.400 0.028 0.000 0.000 65 E CB 0.000 29.658 29.700 -0.071 0.000 0.000 65 E HN 0.000 8.256 8.360 -0.154 0.012 0.000