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 2kp8_1_B DATA FIRST_RESID 101 DATA SEQUENCE TSLIHSLIEE SQNQQEKNEQ ELLELDGDGP QLLSGIVQQQ NNLLRAIEAQ DATA SEQUENCE QHLLQLTVWG IKQLQARILA VE 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 101 T HA 0.000 4.610 4.350 0.434 0.000 0.000 101 T C 0.000 174.867 174.700 0.279 0.000 0.000 101 T CA 0.000 62.273 62.100 0.289 0.000 0.000 101 T CB 0.000 69.013 68.868 0.241 0.000 0.000 102 S N 1.997 117.764 115.700 0.111 0.000 2.401 102 S HA -0.326 4.095 4.470 -0.081 0.000 0.236 102 S C 1.260 175.920 174.600 0.100 0.000 1.058 102 S CA 3.700 61.924 58.200 0.039 0.000 1.151 102 S CB -0.333 62.882 63.200 0.026 0.000 1.049 102 S HN 0.307 8.681 8.310 0.106 0.000 0.432 103 L N -0.446 120.832 121.223 0.092 0.000 2.083 103 L HA -0.174 4.205 4.340 0.064 0.000 0.209 103 L C 1.398 178.329 176.870 0.101 0.000 1.083 103 L CA 2.584 57.471 54.840 0.078 0.000 0.752 103 L CB -0.097 41.993 42.059 0.052 0.000 0.899 103 L HN 0.046 8.321 8.230 0.075 0.000 0.433 104 I N -2.033 118.617 120.570 0.134 0.000 2.286 104 I HA -0.517 3.687 4.170 0.058 0.000 0.248 104 I C 2.361 178.528 176.117 0.083 0.000 1.115 104 I CA 2.505 63.863 61.300 0.097 0.000 1.392 104 I CB -1.766 36.285 38.000 0.086 0.000 1.065 104 I HN -0.504 7.779 8.210 0.162 0.025 0.418 105 H N 0.542 119.631 119.070 0.030 0.000 2.389 105 H HA 0.008 4.759 4.556 0.025 -0.180 0.299 105 H C 2.912 178.252 175.328 0.021 0.000 1.081 105 H CA 3.530 59.593 56.048 0.026 0.000 1.345 105 H CB -0.535 29.244 29.762 0.027 0.000 1.393 105 H HN -0.340 8.189 8.280 0.441 0.016 0.520 106 S N 0.735 116.522 115.700 0.147 0.000 2.371 106 S HA -0.143 4.374 4.470 0.078 0.000 0.224 106 S C 1.800 176.433 174.600 0.054 0.000 1.029 106 S CA 2.925 61.175 58.200 0.082 0.000 0.978 106 S CB -0.175 63.064 63.200 0.064 0.000 0.833 106 S HN -0.608 7.713 8.310 0.163 0.088 0.466 107 L N 1.729 122.981 121.223 0.048 0.000 2.093 107 L HA -0.224 4.132 4.340 0.025 0.000 0.208 107 L C 1.968 178.849 176.870 0.018 0.000 1.085 107 L CA 3.325 58.182 54.840 0.029 0.000 0.755 107 L CB -0.420 41.655 42.059 0.026 0.000 0.904 107 L HN 0.019 8.286 8.230 0.061 0.000 0.435 108 I N -0.278 120.299 120.570 0.012 0.000 2.127 108 I HA -0.587 3.578 4.170 -0.009 0.000 0.241 108 I C 1.938 178.059 176.117 0.007 0.000 1.075 108 I CA 3.475 64.771 61.300 -0.006 0.000 1.334 108 I CB -1.181 36.792 38.000 -0.045 0.000 1.040 108 I HN 0.378 8.491 8.210 0.018 0.108 0.405 109 E N 0.488 120.702 120.200 0.023 0.000 2.097 109 E HA -0.436 4.124 4.350 0.022 -0.196 0.196 109 E C 2.644 179.256 176.600 0.019 0.000 1.000 109 E CA 3.229 59.645 56.400 0.027 0.000 0.804 109 E CB -0.265 29.460 29.700 0.042 0.000 0.740 109 E HN 0.050 8.323 8.360 0.038 0.109 0.454 110 E N -1.383 118.828 120.200 0.019 0.000 2.028 110 E HA -0.251 4.107 4.350 0.014 0.000 0.190 110 E C 2.149 178.755 176.600 0.010 0.000 0.984 110 E CA 2.556 58.965 56.400 0.014 0.000 0.800 110 E CB 0.073 29.782 29.700 0.015 0.000 0.758 110 E HN -0.564 7.810 8.360 0.023 0.000 0.448 111 S N -0.014 115.691 115.700 0.008 0.000 2.368 111 S HA -0.350 4.123 4.470 0.005 0.000 0.224 111 S C 2.245 176.846 174.600 0.003 0.000 1.029 111 S CA 3.121 61.324 58.200 0.005 0.000 0.988 111 S CB -0.123 63.079 63.200 0.003 0.000 0.838 111 S HN -0.056 8.260 8.310 0.010 0.000 0.462 112 Q N 0.404 120.205 119.800 0.002 0.000 2.050 112 Q HA -0.373 3.966 4.340 -0.001 0.000 0.202 112 Q C 1.824 177.826 176.000 0.003 0.000 0.980 112 Q CA 3.253 59.056 55.803 0.000 0.000 0.840 112 Q CB -0.669 28.068 28.738 -0.001 0.000 0.898 112 Q HN 0.629 8.786 8.270 0.002 0.114 0.424 113 N N 0.522 119.225 118.700 0.005 0.000 2.166 113 N HA -0.365 4.543 4.740 0.005 -0.165 0.186 113 N C 2.379 177.891 175.510 0.004 0.000 1.019 113 N CA 3.120 56.173 53.050 0.006 0.000 0.856 113 N CB 0.014 38.505 38.487 0.008 0.000 0.993 113 N HN -0.604 7.779 8.380 0.006 0.000 0.426 114 Q N -0.689 119.114 119.800 0.004 0.000 2.187 114 Q HA -0.169 4.173 4.340 0.004 0.000 0.199 114 Q C 2.429 178.430 176.000 0.003 0.000 0.957 114 Q CA 2.635 58.440 55.803 0.004 0.000 0.857 114 Q CB -0.246 28.494 28.738 0.004 0.000 0.929 114 Q HN -0.472 7.785 8.270 0.005 0.016 0.453 115 Q N 0.561 120.362 119.800 0.002 0.000 2.083 115 Q HA -0.284 4.057 4.340 0.001 0.000 0.198 115 Q C 2.318 178.318 176.000 0.001 0.000 0.969 115 Q CA 3.165 58.968 55.803 0.001 0.000 0.838 115 Q CB -0.014 28.724 28.738 -0.000 0.000 0.900 115 Q HN 0.084 8.270 8.270 0.002 0.085 0.436 116 E N -0.348 119.853 120.200 0.001 0.000 2.153 116 E HA -0.380 3.970 4.350 0.001 0.000 0.194 116 E C 2.374 178.975 176.600 0.002 0.000 0.988 116 E CA 3.167 59.568 56.400 0.001 0.000 0.811 116 E CB -0.349 29.352 29.700 0.002 0.000 0.746 116 E HN 0.341 8.591 8.360 0.001 0.110 0.466 117 K N -0.432 119.970 120.400 0.002 0.000 2.097 117 K HA -0.245 4.076 4.320 0.002 0.000 0.205 117 K C 1.985 178.586 176.600 0.002 0.000 1.050 117 K CA 2.585 58.873 56.287 0.002 0.000 0.938 117 K CB -0.301 32.200 32.500 0.003 0.000 0.718 117 K HN -0.234 7.936 8.250 0.002 0.082 0.442 118 N N -0.421 118.280 118.700 0.001 0.000 2.244 118 N HA -0.226 4.515 4.740 0.001 0.000 0.183 118 N C 2.497 178.007 175.510 0.001 0.000 1.016 118 N CA 3.037 56.088 53.050 0.001 0.000 0.866 118 N CB -0.393 38.094 38.487 0.001 0.000 0.980 118 N HN -0.385 7.912 8.380 0.002 0.084 0.430 119 E N 0.388 120.588 120.200 0.000 0.000 2.072 119 E HA -0.347 4.003 4.350 -0.000 0.000 0.191 119 E C 2.030 178.630 176.600 0.000 0.000 0.985 119 E CA 2.962 59.362 56.400 0.000 0.000 0.801 119 E CB -0.715 28.985 29.700 -0.000 0.000 0.750 119 E HN 0.136 8.496 8.360 0.001 0.000 0.452 120 Q N -0.019 119.781 119.800 0.001 0.000 2.061 120 Q HA -0.336 4.005 4.340 0.001 0.000 0.204 120 Q C 1.882 177.883 176.000 0.001 0.000 0.984 120 Q CA 3.131 58.934 55.803 0.001 0.000 0.846 120 Q CB 0.039 28.778 28.738 0.001 0.000 0.902 120 Q HN 0.011 8.173 8.270 0.001 0.109 0.421 121 E N -2.456 117.745 120.200 0.001 0.000 2.150 121 E HA -0.226 4.124 4.350 0.001 0.000 0.193 121 E C 2.925 179.525 176.600 0.001 0.000 0.985 121 E CA 2.324 58.724 56.400 0.001 0.000 0.814 121 E CB -0.141 29.559 29.700 0.001 0.000 0.752 121 E HN -0.302 8.059 8.360 0.001 0.000 0.466 122 L N 1.051 122.274 121.223 0.000 0.000 2.046 122 L HA -0.228 4.112 4.340 0.000 0.000 0.208 122 L C 1.243 178.113 176.870 0.000 0.000 1.077 122 L CA 3.030 57.870 54.840 0.000 0.000 0.747 122 L CB -0.176 41.883 42.059 0.000 0.000 0.896 122 L HN -0.215 7.930 8.230 0.000 0.085 0.432 123 L N -4.323 116.900 121.223 0.000 0.000 2.675 123 L HA -0.112 4.412 4.340 0.000 -0.184 0.238 123 L C 0.725 177.595 176.870 0.000 0.000 1.155 123 L CA 1.486 56.326 54.840 0.000 0.000 0.881 123 L CB -1.552 40.507 42.059 0.000 0.000 1.008 123 L HN -0.260 7.970 8.230 0.000 0.000 0.443 124 E N -2.559 117.641 120.200 0.000 0.000 2.601 124 E HA 0.092 4.442 4.350 0.000 0.000 0.219 124 E C -0.539 176.061 176.600 0.000 0.000 0.964 124 E CA 0.146 56.546 56.400 0.000 0.000 1.050 124 E CB 1.789 31.490 29.700 0.001 0.000 1.068 124 E HN -0.446 7.698 8.360 0.000 0.216 0.496 125 L N -1.625 119.599 121.223 0.000 0.000 3.313 125 L HA 0.408 4.898 4.340 0.000 -0.150 0.320 125 L C -1.171 175.699 176.870 0.000 0.000 1.304 125 L CA -0.788 54.052 54.840 0.000 0.000 0.920 125 L CB 1.372 43.431 42.059 0.000 0.000 1.357 125 L HN -0.331 7.775 8.230 0.000 0.124 0.602 126 D N 2.694 123.094 120.400 0.000 0.000 2.736 126 D HA -0.124 4.516 4.640 -0.000 0.000 0.228 126 D C 0.744 177.044 176.300 -0.000 0.000 1.077 126 D CA 1.134 55.134 54.000 -0.000 0.000 1.096 126 D CB -1.953 38.847 40.800 -0.000 0.000 1.138 126 D HN 0.095 8.465 8.370 0.000 0.000 0.461 127 G N 1.591 110.391 108.800 -0.000 0.000 2.205 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.180 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.180 127 G C -0.248 174.652 174.900 0.000 0.000 1.004 127 G CA -0.278 44.822 45.100 -0.000 0.000 0.670 127 G HN 0.264 8.485 8.290 0.000 0.069 0.496 128 D N 4.211 124.611 120.400 0.000 0.000 2.801 128 D HA 0.033 4.673 4.640 0.000 0.000 0.232 128 D C -0.147 176.153 176.300 0.000 0.000 1.128 128 D CA 0.868 54.868 54.000 0.000 0.000 1.003 128 D CB -1.367 39.433 40.800 0.000 0.000 1.110 128 D HN -0.524 7.715 8.370 0.000 0.131 0.477 129 G N 0.125 108.925 108.800 0.000 0.000 2.354 129 G HA2 -0.209 3.751 3.960 0.000 0.000 0.582 129 G HA3 -0.209 3.751 3.960 0.000 0.000 0.582 129 G C -3.268 171.632 174.900 0.000 0.000 1.316 129 G CA -0.966 44.134 45.100 0.000 0.000 0.995 129 G HN -0.539 7.667 8.290 0.000 0.083 0.573 130 P HA 0.134 4.554 4.420 0.000 0.000 0.265 130 P C 0.126 177.426 177.300 -0.000 0.000 1.187 130 P CA -0.231 62.869 63.100 0.000 0.000 0.766 130 P CB 0.684 32.384 31.700 0.000 0.000 0.820 131 Q N 5.122 124.921 119.800 -0.000 0.000 2.291 131 Q HA -0.329 4.011 4.340 -0.000 0.000 0.206 131 Q C 1.093 177.093 176.000 -0.000 0.000 0.976 131 Q CA 2.934 58.736 55.803 -0.000 0.000 0.875 131 Q CB -0.958 27.780 28.738 -0.000 0.000 0.927 131 Q HN 0.617 8.887 8.270 -0.000 0.000 0.450 132 L N 0.027 121.250 121.223 -0.000 0.000 2.137 132 L HA -0.287 4.052 4.340 -0.000 0.000 0.213 132 L C 2.064 178.934 176.870 -0.000 0.000 1.085 132 L CA 2.521 57.361 54.840 -0.000 0.000 0.760 132 L CB -1.574 40.485 42.059 -0.000 0.000 0.893 132 L HN 0.090 8.280 8.230 -0.000 0.040 0.434 133 L N -2.001 119.222 121.223 -0.000 0.000 2.131 133 L HA -0.289 4.050 4.340 -0.000 0.000 0.210 133 L C 2.491 179.361 176.870 -0.000 0.000 1.092 133 L CA 3.020 57.860 54.840 -0.000 0.000 0.759 133 L CB -1.695 40.364 42.059 0.000 0.000 0.903 133 L HN -0.190 7.904 8.230 -0.000 0.136 0.435 134 S N -2.979 112.721 115.700 -0.000 0.000 2.561 134 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 134 S C 1.062 175.661 174.600 -0.001 0.000 0.977 134 S CA 1.949 60.149 58.200 -0.001 0.000 0.926 134 S CB -0.279 62.921 63.200 -0.001 0.000 0.769 134 S HN -0.303 7.882 8.310 -0.000 0.125 0.533 135 G N -0.044 108.755 108.800 -0.001 0.000 2.724 135 G HA2 0.068 4.027 3.960 -0.001 0.000 0.205 135 G HA3 0.068 4.028 3.960 -0.001 0.000 0.205 135 G C 0.807 175.706 174.900 -0.001 0.000 1.112 135 G CA 0.341 45.440 45.100 -0.001 0.000 0.793 135 G HN -0.205 7.872 8.290 -0.001 0.213 0.526 136 I N 3.552 124.122 120.570 -0.001 0.000 2.202 136 I HA -0.469 3.700 4.170 -0.001 0.000 0.242 136 I C 1.316 177.433 176.117 -0.001 0.000 1.091 136 I CA 4.262 65.561 61.300 -0.000 0.000 1.368 136 I CB 0.331 38.331 38.000 -0.000 0.000 1.058 136 I HN 0.336 8.439 8.210 -0.000 0.106 0.410 137 V N -1.843 118.071 119.914 -0.001 0.000 2.407 137 V HA -0.519 3.601 4.120 -0.001 0.000 0.248 137 V C 1.132 177.225 176.094 -0.001 0.000 1.055 137 V CA 4.632 66.932 62.300 -0.001 0.000 1.049 137 V CB -0.738 31.084 31.823 -0.001 0.000 0.662 137 V HN -0.304 7.886 8.190 -0.000 0.000 0.455 138 Q N -0.245 119.554 119.800 -0.001 0.000 2.167 138 Q HA -0.361 3.978 4.340 -0.002 0.000 0.202 138 Q C 2.014 178.013 176.000 -0.002 0.000 0.970 138 Q CA 3.025 58.827 55.803 -0.002 0.000 0.855 138 Q CB -0.341 28.396 28.738 -0.002 0.000 0.911 138 Q HN 0.288 8.558 8.270 -0.001 0.000 0.438 139 Q N 0.411 120.210 119.800 -0.002 0.000 2.049 139 Q HA -0.254 4.084 4.340 -0.002 0.000 0.198 139 Q C 2.390 178.389 176.000 -0.002 0.000 0.971 139 Q CA 2.819 58.621 55.803 -0.002 0.000 0.833 139 Q CB -0.566 28.171 28.738 -0.001 0.000 0.896 139 Q HN -0.335 7.835 8.270 -0.001 0.099 0.434 140 Q N -0.954 118.845 119.800 -0.001 0.000 2.124 140 Q HA -0.379 3.960 4.340 -0.001 0.000 0.202 140 Q C 2.675 178.673 176.000 -0.002 0.000 0.977 140 Q CA 2.762 58.565 55.803 -0.002 0.000 0.850 140 Q CB -0.620 28.117 28.738 -0.001 0.000 0.901 140 Q HN 0.214 8.483 8.270 -0.001 0.000 0.429 141 N N 0.417 119.115 118.700 -0.003 0.000 2.084 141 N HA -0.328 4.410 4.740 -0.004 0.000 0.190 141 N C 2.027 177.535 175.510 -0.005 0.000 1.030 141 N CA 3.417 56.465 53.050 -0.004 0.000 0.849 141 N CB -0.044 38.441 38.487 -0.003 0.000 1.012 141 N HN 0.413 8.682 8.380 -0.002 0.110 0.423 142 N N 0.126 118.823 118.700 -0.004 0.000 2.216 142 N HA -0.218 4.519 4.740 -0.006 0.000 0.183 142 N C 2.506 178.013 175.510 -0.005 0.000 1.017 142 N CA 3.192 56.239 53.050 -0.005 0.000 0.861 142 N CB 0.242 38.726 38.487 -0.004 0.000 0.986 142 N HN -0.623 7.665 8.380 -0.003 0.089 0.428 143 L N -0.339 120.882 121.223 -0.004 0.000 2.017 143 L HA -0.345 3.993 4.340 -0.003 0.000 0.208 143 L C 1.957 178.824 176.870 -0.005 0.000 1.073 143 L CA 3.134 57.972 54.840 -0.003 0.000 0.745 143 L CB -0.125 41.933 42.059 -0.002 0.000 0.894 143 L HN 0.272 8.500 8.230 -0.003 0.000 0.432 144 L N -0.863 120.357 121.223 -0.005 0.000 2.012 144 L HA -0.391 3.945 4.340 -0.007 0.000 0.210 144 L C 1.417 178.281 176.870 -0.010 0.000 1.073 144 L CA 3.442 58.278 54.840 -0.007 0.000 0.748 144 L CB -0.279 41.776 42.059 -0.006 0.000 0.891 144 L HN 0.361 8.474 8.230 -0.004 0.114 0.431 145 R N -2.167 118.327 120.500 -0.010 0.000 2.127 145 R HA -0.480 3.852 4.340 -0.013 0.000 0.238 145 R C 1.968 178.261 176.300 -0.012 0.000 1.134 145 R CA 3.424 59.517 56.100 -0.011 0.000 0.975 145 R CB -0.514 29.780 30.300 -0.010 0.000 0.865 145 R HN 0.283 8.442 8.270 -0.008 0.106 0.447 146 A N 0.361 123.176 122.820 -0.009 0.000 1.873 146 A HA -0.200 4.116 4.320 -0.007 0.000 0.215 146 A C 2.068 179.648 177.584 -0.007 0.000 1.186 146 A CA 2.949 54.982 52.037 -0.007 0.000 0.616 146 A CB -0.820 18.177 19.000 -0.004 0.000 0.823 146 A HN -0.613 7.417 8.150 -0.008 0.115 0.442 147 I N -2.156 118.409 120.570 -0.009 0.000 2.226 147 I HA -0.476 3.689 4.170 -0.008 0.000 0.245 147 I C 2.453 178.554 176.117 -0.027 0.000 1.100 147 I CA 2.227 63.519 61.300 -0.014 0.000 1.374 147 I CB -1.659 36.333 38.000 -0.013 0.000 1.057 147 I HN -0.493 7.712 8.210 -0.009 0.000 0.413 148 E N -0.608 119.574 120.200 -0.029 0.000 2.150 148 E HA -0.288 4.022 4.350 -0.067 0.000 0.193 148 E C 1.916 178.500 176.600 -0.027 0.000 0.985 148 E CA 2.955 59.331 56.400 -0.041 0.000 0.814 148 E CB -0.361 29.322 29.700 -0.028 0.000 0.752 148 E HN 0.190 8.429 8.360 -0.022 0.108 0.466 149 A N -0.737 122.077 122.820 -0.011 0.000 1.935 149 A HA -0.046 4.278 4.320 0.007 0.000 0.214 149 A C 2.326 179.928 177.584 0.030 0.000 1.178 149 A CA 2.295 54.333 52.037 0.003 0.000 0.640 149 A CB 0.049 19.042 19.000 -0.013 0.000 0.825 149 A HN -0.247 7.895 8.150 -0.013 0.000 0.447 150 Q N -0.619 119.191 119.800 0.017 0.000 2.248 150 Q HA -0.407 3.959 4.340 0.043 0.000 0.208 150 Q C 2.105 178.127 176.000 0.036 0.000 0.984 150 Q CA 3.101 58.921 55.803 0.029 0.000 0.875 150 Q CB -0.525 28.222 28.738 0.015 0.000 0.910 150 Q HN 0.365 8.529 8.270 0.004 0.109 0.433 151 Q N -1.798 117.999 119.800 -0.005 0.000 2.248 151 Q HA -0.367 3.934 4.340 -0.067 0.000 0.208 151 Q C 1.244 177.262 176.000 0.030 0.000 0.984 151 Q CA 3.013 58.776 55.803 -0.067 0.000 0.875 151 Q CB -0.080 28.527 28.738 -0.218 0.000 0.910 151 Q HN -0.349 7.889 8.270 -0.022 0.019 0.433 152 H N -1.703 117.363 119.070 -0.007 0.000 2.439 152 H HA 0.037 4.624 4.556 0.051 0.000 0.299 152 H C 2.096 177.449 175.328 0.042 0.000 1.033 152 H CA 2.805 58.869 56.048 0.026 0.000 1.348 152 H CB 1.805 31.572 29.762 0.008 0.000 1.449 152 H HN -0.349 7.853 8.280 0.155 0.171 0.544 153 L N -0.057 121.298 121.223 0.220 0.000 2.027 153 L HA -0.107 4.351 4.340 0.196 0.000 0.206 153 L C 1.225 178.161 176.870 0.110 0.000 1.074 153 L CA 3.011 57.944 54.840 0.156 0.000 0.745 153 L CB -0.152 41.962 42.059 0.093 0.000 0.898 153 L HN -0.482 7.856 8.230 0.180 0.000 0.433 154 L N -4.779 116.499 121.223 0.092 0.000 2.955 154 L HA 0.133 4.519 4.340 0.076 0.000 0.238 154 L C -0.944 175.993 176.870 0.113 0.000 1.359 154 L CA -0.595 54.295 54.840 0.083 0.000 1.214 154 L CB -1.865 40.231 42.059 0.062 0.000 1.600 154 L HN 0.158 8.323 8.230 0.087 0.117 0.442 155 Q N -0.862 119.013 119.800 0.124 0.000 2.486 155 Q HA 0.002 4.488 4.340 0.244 0.000 0.204 155 Q C 1.000 177.099 176.000 0.164 0.000 0.736 155 Q CA 1.290 57.195 55.803 0.169 0.000 0.933 155 Q CB 2.689 31.501 28.738 0.124 0.000 1.308 155 Q HN -0.221 7.988 8.270 0.111 0.127 0.469 156 L N 1.919 123.198 121.223 0.094 0.000 2.013 156 L HA -0.302 4.091 4.340 0.088 0.000 0.212 156 L C 2.029 178.967 176.870 0.114 0.000 1.073 156 L CA 3.980 58.880 54.840 0.102 0.000 0.753 156 L CB -0.094 42.038 42.059 0.121 0.000 0.890 156 L HN 0.340 8.614 8.230 0.073 0.000 0.432 157 T N -2.881 111.731 114.554 0.097 0.000 2.812 157 T HA -0.302 4.086 4.350 0.064 0.000 0.264 157 T C 2.008 176.745 174.700 0.062 0.000 1.042 157 T CA 3.962 66.104 62.100 0.071 0.000 1.140 157 T CB -0.111 68.789 68.868 0.054 0.000 0.870 157 T HN -0.437 7.860 8.240 0.096 0.000 0.445 158 V N 2.147 122.105 119.914 0.073 0.000 2.323 158 V HA -0.344 3.761 4.120 -0.025 0.000 0.244 158 V C 1.929 177.991 176.094 -0.053 0.000 1.041 158 V CA 4.060 66.366 62.300 0.011 0.000 1.025 158 V CB -0.495 31.351 31.823 0.037 0.000 0.656 158 V HN -0.376 7.873 8.190 0.097 0.000 0.451 159 W N -1.301 119.994 121.300 -0.008 0.000 2.518 159 W HA -0.118 4.534 4.660 -0.014 0.000 0.273 159 W C 2.106 178.619 176.519 -0.009 0.000 1.247 159 W CA 4.226 61.563 57.345 -0.014 0.000 1.288 159 W CB -0.207 29.238 29.460 -0.026 0.000 1.107 159 W HN 0.684 8.947 8.180 0.322 0.111 0.586 160 G N 0.016 108.923 108.800 0.178 0.000 2.719 160 G HA2 -0.550 3.474 3.960 0.106 0.000 0.219 160 G HA3 -0.550 3.590 3.960 0.080 -0.132 0.219 160 G C 0.900 175.829 174.900 0.047 0.000 1.234 160 G CA 2.339 47.498 45.100 0.098 0.000 0.788 160 G HN -0.280 8.124 8.290 0.190 0.000 0.619 161 I N -2.235 118.339 120.570 0.007 0.000 2.361 161 I HA -0.363 3.802 4.170 -0.009 0.000 0.251 161 I C 1.644 177.728 176.117 -0.055 0.000 1.133 161 I CA 3.330 64.615 61.300 -0.024 0.000 1.413 161 I CB -0.499 37.479 38.000 -0.037 0.000 1.073 161 I HN -0.221 7.994 8.210 0.008 0.000 0.424 162 K N -0.602 119.731 120.400 -0.111 0.000 2.283 162 K HA -0.266 3.960 4.320 -0.157 0.000 0.202 162 K C 2.412 178.979 176.600 -0.055 0.000 1.048 162 K CA 2.901 59.086 56.287 -0.169 0.000 0.948 162 K CB -0.516 31.718 32.500 -0.443 0.000 0.742 162 K HN -0.719 7.456 8.250 -0.126 0.000 0.458 163 Q N -1.754 118.066 119.800 0.033 0.000 2.089 163 Q HA -0.113 4.274 4.340 0.078 0.000 0.195 163 Q C 2.480 178.501 176.000 0.034 0.000 0.963 163 Q CA 1.973 57.819 55.803 0.070 0.000 0.834 163 Q CB 0.483 29.290 28.738 0.114 0.000 0.906 163 Q HN -0.321 7.961 8.270 0.048 0.017 0.452 164 L N -0.956 120.281 121.223 0.024 0.000 2.083 164 L HA -0.433 3.919 4.340 0.020 0.000 0.209 164 L C 2.062 178.934 176.870 0.003 0.000 1.083 164 L CA 3.061 57.909 54.840 0.014 0.000 0.752 164 L CB -0.264 41.802 42.059 0.013 0.000 0.899 164 L HN 0.442 8.583 8.230 0.029 0.107 0.433 165 Q N -1.151 118.643 119.800 -0.010 0.000 2.181 165 Q HA -0.344 3.988 4.340 -0.013 0.000 0.205 165 Q C 1.907 177.901 176.000 -0.010 0.000 0.980 165 Q CA 2.860 58.653 55.803 -0.017 0.000 0.862 165 Q CB -1.353 27.364 28.738 -0.034 0.000 0.905 165 Q HN 0.310 8.570 8.270 -0.017 0.000 0.429 166 A N -1.332 121.486 122.820 -0.004 0.000 2.067 166 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 166 A C 1.336 178.925 177.584 0.008 0.000 1.156 166 A CA 2.024 54.063 52.037 0.004 0.000 0.683 166 A CB -0.545 18.463 19.000 0.014 0.000 0.808 166 A HN -0.353 7.670 8.150 -0.002 0.127 0.455 167 R N -2.011 118.495 120.500 0.010 0.000 2.075 167 R HA -0.118 4.229 4.340 0.012 0.000 0.226 167 R C 2.392 178.695 176.300 0.006 0.000 1.114 167 R CA 1.278 57.384 56.100 0.011 0.000 0.972 167 R CB -0.076 30.232 30.300 0.014 0.000 0.869 167 R HN -0.577 7.542 8.270 0.010 0.157 0.437 168 I N 1.347 121.919 120.570 0.003 0.000 2.226 168 I HA -0.411 3.760 4.170 0.002 0.000 0.245 168 I C 1.744 177.860 176.117 -0.001 0.000 1.100 168 I CA 3.888 65.188 61.300 0.000 0.000 1.374 168 I CB -0.159 37.840 38.000 -0.003 0.000 1.057 168 I HN 0.054 8.265 8.210 0.003 0.000 0.413 169 L N -1.464 119.758 121.223 -0.002 0.000 2.549 169 L HA -0.182 4.280 4.340 -0.004 -0.124 0.230 169 L C 1.408 178.279 176.870 0.000 0.000 1.162 169 L CA 1.762 56.601 54.840 -0.002 0.000 0.834 169 L CB -0.463 41.594 42.059 -0.004 0.000 0.947 169 L HN 0.045 8.274 8.230 -0.003 0.000 0.452 170 A N -1.711 121.111 122.820 0.002 0.000 2.167 170 A HA -0.098 4.224 4.320 0.003 0.000 0.214 170 A C 0.590 178.175 177.584 0.002 0.000 1.151 170 A CA 2.325 54.364 52.037 0.003 0.000 0.735 170 A CB 0.582 19.585 19.000 0.005 0.000 0.802 170 A HN -0.402 7.563 8.150 0.003 0.188 0.467 171 V N -5.329 114.586 119.914 0.001 0.000 3.329 171 V HA 0.106 4.226 4.120 0.001 0.000 0.317 171 V C -0.629 175.465 176.094 -0.000 0.000 1.495 171 V CA 0.439 62.740 62.300 0.001 0.000 1.105 171 V CB 1.423 33.247 31.823 0.002 0.000 0.985 171 V HN -0.189 7.840 8.190 0.001 0.162 0.475 172 E N 0.000 120.199 120.200 -0.001 0.000 2.725 172 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 172 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 172 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 172 E HN 0.000 8.359 8.360 -0.001 0.000 0.440