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 1x9x_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPFVQLFLEE IGCTQYLDSF IQCNLVTEEE IKYLDKDILI ALGVNKIGDR DATA SEQUENCE LKILRKSKSF QR 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 7 L HA 0.000 4.355 4.340 0.025 0.000 0.249 7 L C 0.000 176.925 176.870 0.092 0.000 1.165 7 L CA 0.000 54.877 54.840 0.062 0.000 0.813 7 L CB 0.000 42.119 42.059 0.100 0.000 0.961 8 P HA 0.279 4.855 4.420 0.103 -0.094 0.279 8 P C -1.855 175.502 177.300 0.094 0.000 1.318 8 P CA -0.256 62.882 63.100 0.064 0.000 0.819 8 P CB -0.018 31.692 31.700 0.017 0.000 0.927 9 F N 5.520 125.525 119.950 0.091 0.000 2.481 9 F HA 0.141 4.718 4.527 0.084 0.000 0.386 9 F C -0.300 175.595 175.800 0.157 0.000 1.454 9 F CA -1.886 56.176 58.000 0.103 0.000 1.092 9 F CB 0.805 39.859 39.000 0.090 0.000 1.346 9 F HN 0.058 8.545 8.300 0.312 0.000 0.511 10 V N 2.744 122.892 119.914 0.389 0.000 2.688 10 V HA -0.393 4.027 4.120 0.499 0.000 0.256 10 V C 0.645 176.923 176.094 0.306 0.000 1.084 10 V CA 3.260 65.801 62.300 0.401 0.000 1.103 10 V CB 0.280 32.331 31.823 0.379 0.000 0.688 10 V HN -0.202 8.175 8.190 0.312 0.000 0.480 11 Q N -1.181 118.784 119.800 0.275 0.000 2.170 11 Q HA -0.292 4.082 4.340 0.057 0.000 0.203 11 Q C 1.794 177.843 176.000 0.081 0.000 0.976 11 Q CA 3.459 59.359 55.803 0.162 0.000 0.858 11 Q CB -0.369 28.503 28.738 0.223 0.000 0.907 11 Q HN 0.182 8.630 8.270 0.358 0.037 0.433 12 L N -1.417 119.840 121.223 0.057 0.000 2.109 12 L HA -0.132 4.114 4.340 -0.156 0.000 0.207 12 L C 1.313 178.175 176.870 -0.014 0.000 1.086 12 L CA 2.929 57.685 54.840 -0.141 0.000 0.760 12 L CB -0.601 41.141 42.059 -0.528 0.000 0.910 12 L HN -0.262 7.945 8.230 0.173 0.127 0.437 13 F N 0.240 120.168 119.950 -0.037 0.000 2.187 13 F HA -0.163 4.323 4.527 -0.069 0.000 0.295 13 F C 1.239 177.018 175.800 -0.036 0.000 1.091 13 F CA 2.695 60.686 58.000 -0.014 0.000 1.308 13 F CB 0.542 39.620 39.000 0.129 0.000 1.030 13 F HN -0.944 7.451 8.300 0.314 0.093 0.487 14 L N -1.381 119.685 121.223 -0.262 0.000 2.191 14 L HA -0.334 3.534 4.340 -0.786 0.000 0.212 14 L C 2.152 178.792 176.870 -0.382 0.000 1.103 14 L CA 2.315 56.863 54.840 -0.486 0.000 0.769 14 L CB -1.086 40.719 42.059 -0.424 0.000 0.908 14 L HN 1.027 9.161 8.230 0.067 0.136 0.438 15 E N -2.782 117.280 120.200 -0.229 0.000 2.216 15 E HA -0.233 4.021 4.350 -0.161 0.000 0.192 15 E C 1.777 178.268 176.600 -0.182 0.000 0.988 15 E CA 2.186 58.487 56.400 -0.166 0.000 0.834 15 E CB 0.070 29.713 29.700 -0.096 0.000 0.772 15 E HN -0.289 7.768 8.360 -0.156 0.210 0.479 16 E N -1.676 118.390 120.200 -0.223 0.000 2.230 16 E HA -0.157 4.109 4.350 -0.140 0.000 0.192 16 E C 1.458 177.913 176.600 -0.242 0.000 0.987 16 E CA 2.133 58.418 56.400 -0.193 0.000 0.841 16 E CB -0.088 29.527 29.700 -0.142 0.000 0.783 16 E HN -0.336 7.715 8.360 -0.255 0.156 0.481 17 I N -8.930 111.412 120.570 -0.380 0.000 3.783 17 I HA 0.290 4.304 4.170 -0.259 0.000 0.310 17 I C 0.075 176.013 176.117 -0.297 0.000 1.274 17 I CA -0.230 60.853 61.300 -0.362 0.000 1.294 17 I CB 0.664 38.343 38.000 -0.534 0.000 1.051 17 I HN -0.699 7.088 8.210 -0.492 0.128 0.435 18 G N 1.300 109.931 108.800 -0.283 0.000 2.643 18 G HA2 -0.268 3.596 3.960 -0.159 0.000 0.280 18 G HA3 -0.268 3.595 3.960 -0.162 0.000 0.280 18 G C -0.723 173.996 174.900 -0.302 0.000 1.120 18 G CA 0.320 45.292 45.100 -0.213 0.000 1.165 18 G HN -0.398 7.554 8.290 -0.291 0.164 0.540 19 C N -1.633 117.455 119.300 -0.354 0.000 3.061 19 C HA 0.357 4.456 4.460 -0.602 0.000 0.249 19 C C 0.176 175.152 174.990 -0.024 0.000 2.060 19 C CA -1.963 56.754 59.018 -0.502 0.000 1.649 19 C CB 0.295 27.397 27.740 -1.063 0.000 3.268 19 C HN 0.662 8.621 8.230 -0.298 0.092 0.457 20 T N 2.649 117.216 114.554 0.021 0.000 2.897 20 T HA -0.291 4.053 4.350 -0.009 0.000 0.271 20 T C 0.545 175.301 174.700 0.093 0.000 1.084 20 T CA 3.382 65.502 62.100 0.033 0.000 1.123 20 T CB -0.138 68.737 68.868 0.013 0.000 0.865 20 T HN 0.259 8.493 8.240 -0.011 0.000 0.496 21 Q N -1.129 118.795 119.800 0.208 0.000 2.237 21 Q HA 0.112 4.464 4.340 0.018 0.000 0.252 21 Q C -0.639 175.304 176.000 -0.094 0.000 0.877 21 Q CA 0.020 55.853 55.803 0.050 0.000 1.011 21 Q CB -1.361 27.356 28.738 -0.034 0.000 1.118 21 Q HN 0.044 8.504 8.270 0.368 0.031 0.458 22 Y N -2.468 117.774 120.300 -0.096 0.000 2.626 22 Y HA 0.273 4.869 4.550 0.076 0.000 0.248 22 Y C -0.309 175.535 175.900 -0.094 0.000 1.147 22 Y CA -1.185 56.863 58.100 -0.086 0.000 1.219 22 Y CB 0.624 38.872 38.460 -0.354 0.000 1.279 22 Y HN 0.075 8.342 8.280 0.227 0.150 0.541 23 L N 1.631 122.887 121.223 0.055 0.000 1.961 23 L HA -0.363 4.006 4.340 0.048 0.000 0.209 23 L C 1.461 178.407 176.870 0.128 0.000 1.075 23 L CA 4.127 59.007 54.840 0.067 0.000 0.749 23 L CB -0.995 41.092 42.059 0.046 0.000 0.890 23 L HN -0.754 7.506 8.230 0.051 0.000 0.433 24 D N -2.473 117.977 120.400 0.084 0.000 2.309 24 D HA -0.252 4.434 4.640 0.075 0.000 0.212 24 D C 1.728 178.088 176.300 0.101 0.000 0.968 24 D CA 2.821 56.866 54.000 0.075 0.000 0.882 24 D CB -0.720 40.103 40.800 0.038 0.000 0.918 24 D HN 0.487 8.891 8.370 0.056 0.000 0.503 25 S N -1.246 114.541 115.700 0.145 0.000 2.371 25 S HA -0.141 4.390 4.470 0.101 0.000 0.221 25 S C 0.996 175.774 174.600 0.296 0.000 1.036 25 S CA 2.882 61.191 58.200 0.182 0.000 0.965 25 S CB 0.761 64.057 63.200 0.160 0.000 0.845 25 S HN -0.379 7.938 8.310 0.145 0.080 0.475 26 F N 2.921 122.930 119.950 0.098 0.000 2.146 26 F HA -0.198 4.392 4.527 0.104 0.000 0.298 26 F C 1.869 177.709 175.800 0.066 0.000 1.096 26 F CA 2.936 60.998 58.000 0.103 0.000 1.275 26 F CB 0.014 39.097 39.000 0.139 0.000 1.008 26 F HN 0.530 8.994 8.300 0.617 0.207 0.480 27 I N -2.290 118.432 120.570 0.253 0.000 2.567 27 I HA -0.500 3.750 4.170 0.133 0.000 0.257 27 I C 1.829 177.997 176.117 0.085 0.000 1.184 27 I CA 3.541 64.924 61.300 0.140 0.000 1.451 27 I CB -0.518 37.548 38.000 0.111 0.000 1.089 27 I HN 0.416 8.680 8.210 0.273 0.110 0.441 28 Q N -0.012 119.840 119.800 0.087 0.000 2.049 28 Q HA -0.183 4.180 4.340 0.039 0.000 0.198 28 Q C 1.107 177.121 176.000 0.024 0.000 0.971 28 Q CA 2.299 58.131 55.803 0.048 0.000 0.833 28 Q CB -0.481 28.285 28.738 0.046 0.000 0.896 28 Q HN -0.608 7.579 8.270 0.123 0.157 0.434 29 C N -1.780 117.527 119.300 0.013 0.000 2.485 29 C HA -0.078 4.370 4.460 -0.020 0.000 0.277 29 C C -0.502 174.468 174.990 -0.033 0.000 1.376 29 C CA 0.423 59.424 59.018 -0.029 0.000 1.759 29 C CB 1.916 29.609 27.740 -0.078 0.000 1.970 29 C HN -0.507 7.667 8.230 0.032 0.075 0.509 30 N N -2.901 115.792 118.700 -0.011 0.000 3.829 30 N HA -0.267 4.489 4.740 0.026 0.000 0.263 30 N C -1.932 173.564 175.510 -0.024 0.000 1.029 30 N CA 0.819 53.867 53.050 -0.004 0.000 0.673 30 N CB -2.452 36.022 38.487 -0.021 0.000 1.294 30 N HN 0.614 8.787 8.380 0.023 0.220 0.610 31 L N -2.557 118.682 121.223 0.026 0.000 3.218 31 L HA 0.295 4.613 4.340 -0.038 0.000 0.279 31 L C 0.061 177.105 176.870 0.290 0.000 1.287 31 L CA -1.717 53.150 54.840 0.045 0.000 1.024 31 L CB -0.167 41.663 42.059 -0.383 0.000 1.409 31 L HN 0.156 8.309 8.230 0.108 0.141 0.580 32 V N -4.165 115.856 119.914 0.179 0.000 3.421 32 V HA 0.129 4.404 4.120 0.258 0.000 0.316 32 V C -1.279 174.881 176.094 0.111 0.000 1.347 32 V CA -0.890 61.518 62.300 0.180 0.000 1.183 32 V CB 0.419 32.322 31.823 0.133 0.000 1.092 32 V HN -0.500 7.697 8.190 0.108 0.058 0.433 33 T N -5.562 109.019 114.554 0.044 0.000 2.916 33 T HA 0.200 4.565 4.350 0.024 0.000 0.292 33 T C -0.056 174.523 174.700 -0.202 0.000 1.055 33 T CA -2.519 59.562 62.100 -0.032 0.000 1.009 33 T CB 3.201 72.037 68.868 -0.053 0.000 1.118 33 T HN -0.928 7.238 8.240 0.031 0.093 0.497 34 E N -0.224 119.862 120.200 -0.190 0.000 2.303 34 E HA -0.084 3.579 4.350 -1.146 0.000 0.211 34 E C -0.850 175.390 176.600 -0.600 0.000 1.223 34 E CA 1.151 57.278 56.400 -0.456 0.000 1.344 34 E CB -0.998 28.852 29.700 0.250 0.000 1.299 34 E HN 0.627 8.958 8.360 -0.048 0.000 0.441 35 E N -6.164 113.725 120.200 -0.518 0.000 2.820 35 E HA -0.081 4.105 4.350 -0.275 0.000 0.210 35 E C 0.745 177.205 176.600 -0.234 0.000 1.005 35 E CA 0.684 56.909 56.400 -0.291 0.000 1.678 35 E CB 0.667 30.294 29.700 -0.122 0.000 2.013 35 E HN -0.314 7.668 8.360 -0.447 0.110 1.011 36 E N 0.593 120.666 120.200 -0.211 0.000 2.097 36 E HA -0.244 4.055 4.350 -0.084 0.000 0.196 36 E C 2.434 178.956 176.600 -0.130 0.000 1.000 36 E CA 2.974 59.296 56.400 -0.131 0.000 0.804 36 E CB -0.079 29.557 29.700 -0.107 0.000 0.740 36 E HN -0.526 7.709 8.360 -0.210 0.000 0.454 37 I N -7.595 112.830 120.570 -0.242 0.000 2.928 37 I HA -0.068 4.039 4.170 -0.104 0.000 0.266 37 I C 1.149 177.207 176.117 -0.098 0.000 1.234 37 I CA 2.020 63.226 61.300 -0.156 0.000 1.483 37 I CB -0.658 37.313 38.000 -0.048 0.000 1.097 37 I HN -0.748 7.242 8.210 -0.371 -0.003 0.455 38 K N 0.433 120.716 120.400 -0.196 0.000 2.365 38 K HA -0.184 4.486 4.320 0.112 -0.283 0.199 38 K C -0.169 176.476 176.600 0.074 0.000 1.045 38 K CA 1.887 58.174 56.287 -0.001 0.000 0.962 38 K CB 0.389 32.892 32.500 0.005 0.000 0.759 38 K HN -0.117 7.721 8.250 -0.353 0.200 0.469 39 Y N -1.598 118.662 120.300 -0.067 0.000 2.629 39 Y HA 0.021 4.559 4.550 -0.019 0.000 0.282 39 Y C -1.450 174.422 175.900 -0.047 0.000 0.994 39 Y CA -1.190 56.885 58.100 -0.042 0.000 1.126 39 Y CB 0.800 39.230 38.460 -0.049 0.000 1.187 39 Y HN -0.703 7.464 8.280 0.090 0.166 0.600 40 L N -3.266 117.973 121.223 0.026 0.000 2.303 40 L HA 0.388 4.746 4.340 0.030 0.000 0.266 40 L C -1.767 175.090 176.870 -0.022 0.000 1.011 40 L CA -2.098 52.742 54.840 0.000 0.000 0.818 40 L CB 2.475 44.505 42.059 -0.048 0.000 1.326 40 L HN -0.899 7.335 8.230 0.006 0.000 0.435 41 D N -2.397 117.992 120.400 -0.018 0.000 2.525 41 D HA 0.263 4.893 4.640 -0.017 0.000 0.249 41 D C 0.097 176.399 176.300 0.003 0.000 1.072 41 D CA -1.406 52.586 54.000 -0.012 0.000 1.067 41 D CB 2.669 43.462 40.800 -0.013 0.000 1.282 41 D HN -0.223 8.136 8.370 -0.018 0.000 0.587 42 K N -0.419 119.990 120.400 0.015 0.000 2.103 42 K HA -0.257 4.090 4.320 0.046 0.000 0.204 42 K C 1.295 177.912 176.600 0.029 0.000 1.052 42 K CA 3.185 59.491 56.287 0.032 0.000 0.945 42 K CB -0.113 32.408 32.500 0.034 0.000 0.722 42 K HN 0.277 8.533 8.250 0.009 0.000 0.443 43 D N -1.123 119.287 120.400 0.016 0.000 2.218 43 D HA -0.180 4.472 4.640 0.020 0.000 0.204 43 D C 2.367 178.672 176.300 0.009 0.000 0.976 43 D CA 2.961 56.970 54.000 0.014 0.000 0.853 43 D CB -0.423 40.382 40.800 0.009 0.000 0.939 43 D HN 0.154 8.530 8.370 0.011 0.000 0.481 44 I N -1.914 118.655 120.570 -0.001 0.000 2.353 44 I HA -0.359 3.802 4.170 -0.015 0.000 0.248 44 I C 1.241 177.343 176.117 -0.025 0.000 1.119 44 I CA 2.994 64.282 61.300 -0.020 0.000 1.417 44 I CB 0.154 38.132 38.000 -0.036 0.000 1.078 44 I HN -0.162 7.913 8.210 -0.002 0.134 0.421 45 L N -0.904 120.317 121.223 -0.003 0.000 2.023 45 L HA -0.320 4.017 4.340 -0.004 0.000 0.205 45 L C 2.065 178.985 176.870 0.083 0.000 1.073 45 L CA 3.532 58.400 54.840 0.047 0.000 0.745 45 L CB -0.039 42.090 42.059 0.116 0.000 0.900 45 L HN -0.979 7.151 8.230 0.008 0.105 0.435 46 I N -1.083 119.530 120.570 0.071 0.000 2.248 46 I HA -0.426 3.945 4.170 0.078 -0.154 0.248 46 I C 1.016 177.154 176.117 0.035 0.000 1.107 46 I CA 2.700 64.036 61.300 0.060 0.000 1.373 46 I CB -0.089 37.939 38.000 0.048 0.000 1.055 46 I HN 0.340 8.588 8.210 0.063 0.000 0.418 47 A N -2.344 120.490 122.820 0.023 0.000 2.016 47 A HA -0.155 4.172 4.320 0.011 0.000 0.217 47 A C 1.700 179.289 177.584 0.009 0.000 1.162 47 A CA 2.108 54.152 52.037 0.011 0.000 0.662 47 A CB -0.532 18.471 19.000 0.005 0.000 0.812 47 A HN -0.381 7.671 8.150 0.021 0.111 0.450 48 L N -3.505 117.727 121.223 0.014 0.000 2.191 48 L HA -0.254 4.090 4.340 0.006 0.000 0.212 48 L C 0.136 177.019 176.870 0.023 0.000 1.103 48 L CA 1.359 56.210 54.840 0.018 0.000 0.769 48 L CB 0.445 42.516 42.059 0.019 0.000 0.908 48 L HN -0.853 7.140 8.230 0.019 0.248 0.438 49 G N -4.655 104.153 108.800 0.014 0.000 2.215 49 G HA2 -0.159 3.793 3.960 -0.014 0.000 0.187 49 G HA3 -0.159 3.784 3.960 -0.029 0.000 0.187 49 G C -0.732 174.135 174.900 -0.056 0.000 1.039 49 G CA -0.544 44.545 45.100 -0.019 0.000 0.771 49 G HN -0.587 7.585 8.290 0.026 0.134 0.507 50 V N -1.959 117.953 119.914 -0.004 0.000 2.271 50 V HA 0.473 4.540 4.120 -0.089 0.000 0.259 50 V C -0.855 175.278 176.094 0.066 0.000 1.030 50 V CA -2.625 59.682 62.300 0.011 0.000 0.957 50 V CB -1.001 30.925 31.823 0.173 0.000 1.186 50 V HN -0.719 7.495 8.190 0.041 0.000 0.471 51 N N 3.984 122.701 118.700 0.028 0.000 2.512 51 N HA -0.253 4.511 4.740 0.041 0.000 0.183 51 N C -0.303 175.235 175.510 0.047 0.000 1.073 51 N CA 0.682 53.753 53.050 0.034 0.000 0.911 51 N CB -0.294 38.203 38.487 0.017 0.000 0.964 51 N HN 0.193 8.574 8.380 0.001 0.000 0.447 52 K N 1.095 121.530 120.400 0.058 0.000 2.258 52 K HA -0.217 4.132 4.320 0.048 0.000 0.266 52 K C -0.914 175.731 176.600 0.076 0.000 1.204 52 K CA 0.486 56.814 56.287 0.069 0.000 1.206 52 K CB -0.890 31.669 32.500 0.098 0.000 0.854 52 K HN -0.302 7.929 8.250 0.049 0.049 0.453 53 I N 2.462 123.063 120.570 0.052 0.000 2.648 53 I HA -0.216 3.985 4.170 0.051 0.000 0.284 53 I C 1.495 177.639 176.117 0.044 0.000 1.153 53 I CA 0.943 62.270 61.300 0.046 0.000 1.426 53 I CB -0.588 37.431 38.000 0.032 0.000 1.381 53 I HN -0.358 7.877 8.210 0.041 0.000 0.571 54 G N 6.902 115.727 108.800 0.042 0.000 2.539 54 G HA2 -0.336 3.640 3.960 0.026 0.000 0.230 54 G HA3 -0.336 3.642 3.960 0.030 0.000 0.230 54 G C 0.493 175.414 174.900 0.035 0.000 1.758 54 G CA 0.127 45.247 45.100 0.033 0.000 1.433 54 G HN 0.082 8.398 8.290 0.043 0.000 0.494 55 D N 5.045 125.466 120.400 0.036 0.000 2.244 55 D HA -0.399 4.241 4.640 -0.001 0.000 0.197 55 D C 1.534 177.852 176.300 0.030 0.000 1.006 55 D CA 2.795 56.806 54.000 0.019 0.000 0.888 55 D CB 0.050 40.864 40.800 0.024 0.000 0.912 55 D HN 0.179 8.574 8.370 0.041 0.000 0.452 56 R N -1.573 118.968 120.500 0.069 0.000 2.119 56 R HA -0.408 4.001 4.340 0.115 0.000 0.246 56 R C 2.243 178.579 176.300 0.060 0.000 1.146 56 R CA 3.078 59.229 56.100 0.086 0.000 0.962 56 R CB -0.337 30.017 30.300 0.090 0.000 0.863 56 R HN -0.676 7.614 8.270 0.079 0.027 0.442 57 L N -1.191 120.058 121.223 0.042 0.000 2.083 57 L HA -0.252 4.111 4.340 0.037 0.000 0.209 57 L C 1.209 178.098 176.870 0.032 0.000 1.083 57 L CA 3.260 58.120 54.840 0.034 0.000 0.752 57 L CB -0.213 41.860 42.059 0.024 0.000 0.899 57 L HN 0.800 8.938 8.230 0.039 0.115 0.433 58 K N -0.252 120.159 120.400 0.018 0.000 1.991 58 K HA -0.341 3.985 4.320 0.009 0.000 0.212 58 K C 2.394 179.010 176.600 0.027 0.000 1.049 58 K CA 3.142 59.431 56.287 0.005 0.000 0.932 58 K CB -0.503 31.980 32.500 -0.030 0.000 0.717 58 K HN -0.715 7.431 8.250 0.014 0.112 0.441 59 I N -1.628 118.958 120.570 0.027 0.000 2.248 59 I HA -0.453 3.766 4.170 0.081 0.000 0.248 59 I C 2.019 178.229 176.117 0.155 0.000 1.107 59 I CA 3.985 65.341 61.300 0.094 0.000 1.373 59 I CB -0.439 37.626 38.000 0.108 0.000 1.055 59 I HN -0.061 8.153 8.210 0.008 0.000 0.418 60 L N -1.460 119.825 121.223 0.102 0.000 2.083 60 L HA -0.265 4.132 4.340 0.096 0.000 0.209 60 L C 1.412 178.337 176.870 0.092 0.000 1.083 60 L CA 3.746 58.639 54.840 0.088 0.000 0.752 60 L CB -0.399 41.692 42.059 0.053 0.000 0.899 60 L HN -0.128 8.044 8.230 0.077 0.104 0.433 61 R N -1.395 119.154 120.500 0.083 0.000 2.055 61 R HA -0.222 4.153 4.340 0.058 0.000 0.226 61 R C 2.898 179.269 176.300 0.118 0.000 1.135 61 R CA 2.809 58.953 56.100 0.074 0.000 0.959 61 R CB -0.231 30.097 30.300 0.046 0.000 0.854 61 R HN -0.312 7.876 8.270 0.071 0.124 0.431 62 K N -0.668 119.834 120.400 0.170 0.000 2.147 62 K HA -0.273 4.173 4.320 0.209 0.000 0.205 62 K C 2.518 179.377 176.600 0.430 0.000 1.049 62 K CA 2.696 59.167 56.287 0.307 0.000 0.936 62 K CB -0.720 31.968 32.500 0.314 0.000 0.722 62 K HN 0.396 8.619 8.250 0.135 0.108 0.446 63 S N 0.546 116.495 115.700 0.416 0.000 2.387 63 S HA -0.449 4.382 4.470 0.602 0.000 0.230 63 S C 1.008 175.801 174.600 0.321 0.000 1.035 63 S CA 3.824 62.269 58.200 0.409 0.000 1.014 63 S CB -0.341 63.007 63.200 0.247 0.000 0.836 63 S HN 0.753 9.123 8.310 0.323 0.134 0.466 64 K N -1.158 119.351 120.400 0.182 0.000 2.366 64 K HA -0.149 4.243 4.320 0.120 0.000 0.198 64 K C 0.375 177.017 176.600 0.070 0.000 1.044 64 K CA 1.054 57.408 56.287 0.112 0.000 0.973 64 K CB -0.036 32.498 32.500 0.056 0.000 0.767 64 K HN -0.514 7.710 8.250 0.158 0.121 0.475 65 S N -2.625 113.083 115.700 0.014 0.000 2.461 65 S HA -0.252 4.164 4.470 -0.090 0.000 0.246 65 S C 0.175 174.584 174.600 -0.318 0.000 1.007 65 S CA 2.004 60.103 58.200 -0.169 0.000 0.976 65 S CB 0.152 63.212 63.200 -0.234 0.000 0.763 65 S HN -0.194 7.954 8.310 0.087 0.214 0.508 66 F N -0.977 118.900 119.950 -0.121 0.000 2.394 66 F HA 0.031 4.479 4.527 -0.131 0.000 0.340 66 F C 0.098 175.867 175.800 -0.053 0.000 1.105 66 F CA 0.883 58.812 58.000 -0.119 0.000 1.124 66 F CB 0.775 39.687 39.000 -0.147 0.000 1.145 66 F HN -0.899 7.447 8.300 0.181 0.063 0.505 67 Q N 2.172 122.045 119.800 0.121 0.000 2.642 67 Q HA 0.039 4.427 4.340 0.081 0.000 0.202 67 Q C -0.838 175.212 176.000 0.083 0.000 0.845 67 Q CA 0.611 56.461 55.803 0.078 0.000 0.873 67 Q CB 2.482 31.240 28.738 0.033 0.000 1.190 67 Q HN 0.316 8.649 8.270 0.105 0.000 0.642 68 R N 0.000 120.545 120.500 0.075 0.000 0.000 68 R HA 0.000 4.379 4.340 0.065 0.000 0.000 68 R CA 0.000 56.137 56.100 0.061 0.000 0.000 68 R CB 0.000 30.324 30.300 0.040 0.000 0.000 68 R HN 0.000 8.310 8.270 0.066 0.000 0.000