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 2kg0_1_A DATA FIRST_RESID 103 DATA SEQUENCE NSADSANDGF VRLRGLPFGC TKEEIVQFFS GLEIVPNGIT LPVDPEGKIT DATA SEQUENCE GEAFVQFASQ ELAEKALGKH KERIGHRYIE VFKSSQEEVR SY 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 103 N HA 0.000 4.743 4.740 0.005 0.000 0.220 103 N C 0.000 175.513 175.510 0.006 0.000 1.280 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 104 S N 0.961 116.665 115.700 0.008 0.000 2.911 104 S HA 0.176 4.651 4.470 0.008 0.000 0.261 104 S C -1.627 172.983 174.600 0.015 0.000 1.021 104 S CA 0.146 58.352 58.200 0.009 0.000 1.222 104 S CB 1.024 64.227 63.200 0.005 0.000 1.171 104 S HN 0.322 8.638 8.310 0.010 0.000 0.669 105 A N 0.170 123.001 122.820 0.018 0.000 2.602 105 A HA 0.228 4.563 4.320 0.025 0.000 0.290 105 A C -2.490 175.107 177.584 0.022 0.000 1.114 105 A CA 0.120 52.171 52.037 0.024 0.000 0.683 105 A CB 1.887 20.907 19.000 0.033 0.000 1.281 105 A HN -0.697 7.731 8.150 0.015 -0.269 0.416 106 D N -3.440 116.974 120.400 0.024 0.000 2.475 106 D HA -0.002 4.649 4.640 0.019 0.000 0.306 106 D C -0.542 175.772 176.300 0.023 0.000 1.304 106 D CA 0.441 54.453 54.000 0.020 0.000 0.862 106 D CB 1.008 41.817 40.800 0.014 0.000 1.306 106 D HN 0.437 8.824 8.370 0.029 0.000 0.494 107 S N -1.582 114.137 115.700 0.032 0.000 2.904 107 S HA 0.002 4.489 4.470 0.029 0.000 0.260 107 S C -1.527 173.104 174.600 0.052 0.000 1.000 107 S CA 0.226 58.447 58.200 0.035 0.000 1.274 107 S CB 1.238 64.456 63.200 0.031 0.000 1.196 107 S HN -0.427 7.905 8.310 0.037 0.000 0.678 108 A N 0.908 123.765 122.820 0.061 0.000 2.606 108 A HA 0.345 4.724 4.320 0.099 0.000 0.293 108 A C -1.632 175.999 177.584 0.077 0.000 1.082 108 A CA -0.215 51.874 52.037 0.088 0.000 0.685 108 A CB 3.294 22.361 19.000 0.111 0.000 1.284 108 A HN -0.399 7.782 8.150 0.051 0.000 0.408 109 N N -2.748 116.008 118.700 0.093 0.000 2.297 109 N HA 0.099 4.869 4.740 0.051 0.000 0.244 109 N C -1.768 173.780 175.510 0.064 0.000 1.412 109 N CA -0.319 52.770 53.050 0.065 0.000 0.837 109 N CB 1.319 39.836 38.487 0.051 0.000 1.336 109 N HN 0.290 8.748 8.380 0.130 0.000 0.508 110 D N -0.037 120.417 120.400 0.090 0.000 2.559 110 D HA 0.364 4.981 4.640 -0.038 0.000 0.250 110 D C -0.315 175.967 176.300 -0.031 0.000 1.135 110 D CA -0.585 53.425 54.000 0.018 0.000 0.955 110 D CB 4.161 45.042 40.800 0.136 0.000 1.442 110 D HN -0.675 7.772 8.370 0.129 0.000 0.471 111 G N -1.206 107.472 108.800 -0.202 0.000 2.776 111 G HA2 -0.160 3.916 3.960 0.024 0.000 0.209 111 G HA3 -0.160 3.940 3.960 -0.126 -0.215 0.209 111 G C -0.518 174.348 174.900 -0.057 0.000 1.145 111 G CA 0.699 45.740 45.100 -0.099 0.000 0.791 111 G HN 0.518 8.610 8.290 -0.329 0.000 0.530 112 F N -0.326 119.678 119.950 0.090 0.000 2.563 112 F HA 0.359 5.153 4.527 0.043 -0.241 0.363 112 F C -0.515 175.347 175.800 0.103 0.000 1.123 112 F CA 0.360 58.406 58.000 0.077 0.000 1.307 112 F CB 0.358 39.405 39.000 0.079 0.000 1.115 112 F HN -0.873 7.218 8.300 -0.197 0.090 0.592 113 V N -0.712 119.376 119.914 0.290 0.000 3.203 113 V HA 0.273 4.630 4.120 0.259 -0.081 0.305 113 V C -2.706 173.524 176.094 0.227 0.000 1.361 113 V CA -2.371 60.065 62.300 0.226 0.000 1.066 113 V CB 3.987 35.917 31.823 0.178 0.000 1.085 113 V HN 0.478 8.850 8.190 0.303 0.000 0.456 114 R N 0.624 121.228 120.500 0.175 0.000 2.725 114 R HA 0.520 4.983 4.340 -0.027 -0.139 0.277 114 R C -2.705 173.537 176.300 -0.097 0.000 0.987 114 R CA -1.720 54.405 56.100 0.041 0.000 0.901 114 R CB 4.593 34.990 30.300 0.162 0.000 1.207 114 R HN 0.694 8.995 8.270 0.187 0.080 0.463 115 L N 1.299 122.385 121.223 -0.229 0.000 2.354 115 L HA 0.929 5.368 4.340 -0.230 -0.237 0.269 115 L C -0.995 175.648 176.870 -0.378 0.000 1.005 115 L CA -2.140 52.557 54.840 -0.238 0.000 0.819 115 L CB 3.407 45.415 42.059 -0.084 0.000 1.311 115 L HN 0.315 8.226 8.230 -0.338 0.115 0.423 116 R N -0.298 119.936 120.500 -0.443 0.000 2.734 116 R HA 0.581 4.947 4.340 -0.249 -0.175 0.271 116 R C -0.768 175.330 176.300 -0.336 0.000 1.021 116 R CA -1.071 54.822 56.100 -0.345 0.000 0.893 116 R CB 3.614 33.734 30.300 -0.299 0.000 1.244 116 R HN -0.114 7.887 8.270 -0.449 0.000 0.464 117 G N 1.367 109.979 108.800 -0.313 0.000 2.175 117 G HA2 -0.415 3.262 3.960 -0.471 0.000 0.244 117 G HA3 -0.415 3.211 3.960 -0.556 0.000 0.244 117 G C -0.879 173.730 174.900 -0.485 0.000 0.982 117 G CA 0.021 44.843 45.100 -0.463 0.000 0.641 117 G HN -0.022 8.130 8.290 -0.230 0.000 0.527 118 L N 0.198 121.199 121.223 -0.370 0.000 2.514 118 L HA -0.026 4.110 4.340 -0.340 0.000 0.280 118 L C -0.018 176.612 176.870 -0.399 0.000 1.223 118 L CA -1.121 53.527 54.840 -0.321 0.000 0.864 118 L CB -0.476 41.475 42.059 -0.181 0.000 1.118 118 L HN -0.899 7.094 8.230 -0.298 0.058 0.494 119 P HA -0.115 4.074 4.420 -0.386 0.000 0.261 119 P C -1.367 175.859 177.300 -0.125 0.000 1.288 119 P CA 0.613 63.565 63.100 -0.246 0.000 0.751 119 P CB -1.148 30.546 31.700 -0.011 0.000 1.103 120 F N -5.534 114.378 119.950 -0.064 0.000 2.987 120 F HA -0.449 4.044 4.527 -0.056 0.000 0.309 120 F C -0.417 175.362 175.800 -0.036 0.000 0.724 120 F CA 0.904 58.875 58.000 -0.048 0.000 1.079 120 F CB -2.432 36.547 39.000 -0.036 0.000 1.432 120 F HN -0.141 7.890 8.300 -0.199 0.150 0.351 121 G N -4.490 104.376 108.800 0.110 0.000 3.738 121 G HA2 0.015 4.013 3.960 0.063 0.000 0.241 121 G HA3 0.015 4.006 3.960 0.051 0.000 0.241 121 G C -0.894 174.018 174.900 0.019 0.000 1.068 121 G CA -0.190 44.945 45.100 0.059 0.000 0.899 121 G HN -0.284 7.956 8.290 0.054 0.082 0.519 122 C N 0.553 119.850 119.300 -0.005 0.000 2.703 122 C HA 0.115 4.558 4.460 -0.028 0.000 0.411 122 C C -0.730 174.258 174.990 -0.005 0.000 1.290 122 C CA 0.366 59.367 59.018 -0.028 0.000 2.054 122 C CB 1.491 29.182 27.740 -0.082 0.000 2.732 122 C HN -0.271 7.953 8.230 -0.010 0.000 0.650 123 T N 3.185 117.741 114.554 0.004 0.000 2.626 123 T HA 0.114 4.478 4.350 0.024 0.000 0.299 123 T C -0.178 174.545 174.700 0.039 0.000 1.181 123 T CA -0.704 61.410 62.100 0.023 0.000 1.053 123 T CB 1.704 70.587 68.868 0.026 0.000 1.566 123 T HN -0.189 8.050 8.240 -0.001 0.000 0.486 124 K N 0.765 121.196 120.400 0.053 0.000 2.160 124 K HA -0.329 4.042 4.320 0.084 0.000 0.206 124 K C 2.140 178.784 176.600 0.073 0.000 1.047 124 K CA 4.261 60.591 56.287 0.071 0.000 0.930 124 K CB -0.169 32.374 32.500 0.071 0.000 0.720 124 K HN 0.415 8.695 8.250 0.050 0.000 0.450 125 E N -2.838 117.395 120.200 0.055 0.000 2.285 125 E HA -0.216 4.171 4.350 0.061 0.000 0.194 125 E C 2.124 178.753 176.600 0.049 0.000 0.997 125 E CA 2.634 59.065 56.400 0.051 0.000 0.845 125 E CB -0.285 29.437 29.700 0.036 0.000 0.782 125 E HN 0.359 8.722 8.360 0.045 0.024 0.491 126 E N -0.770 119.452 120.200 0.036 0.000 2.216 126 E HA -0.068 4.294 4.350 0.020 0.000 0.192 126 E C 2.221 178.839 176.600 0.030 0.000 0.973 126 E CA 1.293 57.702 56.400 0.016 0.000 0.851 126 E CB 0.322 30.008 29.700 -0.023 0.000 0.804 126 E HN -0.204 8.018 8.360 0.033 0.158 0.477 127 I N 0.779 121.385 120.570 0.059 0.000 2.361 127 I HA -0.410 3.795 4.170 0.057 0.000 0.251 127 I C 1.826 178.071 176.117 0.213 0.000 1.133 127 I CA 4.261 65.635 61.300 0.124 0.000 1.413 127 I CB 0.066 38.174 38.000 0.179 0.000 1.073 127 I HN 0.412 8.655 8.210 0.055 0.000 0.424 128 V N -0.695 119.333 119.914 0.191 0.000 2.649 128 V HA -0.342 3.989 4.120 0.350 0.000 0.248 128 V C 1.022 177.218 176.094 0.170 0.000 1.054 128 V CA 3.198 65.633 62.300 0.225 0.000 1.073 128 V CB -0.084 31.836 31.823 0.162 0.000 0.699 128 V HN -0.631 7.619 8.190 0.136 0.022 0.463 129 Q N -1.974 117.894 119.800 0.114 0.000 2.230 129 Q HA -0.237 4.155 4.340 0.086 0.000 0.202 129 Q C 3.219 179.276 176.000 0.096 0.000 0.963 129 Q CA 2.022 57.879 55.803 0.090 0.000 0.866 129 Q CB -0.322 28.455 28.738 0.066 0.000 0.931 129 Q HN -0.708 7.622 8.270 0.099 0.000 0.452 130 F N 1.401 121.254 119.950 -0.161 0.000 2.407 130 F HA -0.204 4.187 4.527 -0.228 0.000 0.299 130 F C -1.208 174.366 175.800 -0.376 0.000 1.097 130 F CA 1.399 59.185 58.000 -0.356 0.000 1.422 130 F CB 0.363 38.989 39.000 -0.623 0.000 1.067 130 F HN -0.285 7.979 8.300 0.122 0.109 0.539 131 F N -4.556 115.395 119.950 0.001 0.000 2.855 131 F HA 0.258 4.637 4.527 -0.245 0.000 0.317 131 F C 0.277 176.071 175.800 -0.011 0.000 1.169 131 F CA -2.955 55.002 58.000 -0.071 0.000 1.299 131 F CB -0.945 38.138 39.000 0.137 0.000 0.962 131 F HN -0.708 7.491 8.300 0.086 0.153 0.506 132 S N 1.058 116.829 115.700 0.118 0.000 2.507 132 S HA -0.147 4.424 4.470 0.106 -0.037 0.235 132 S C 1.422 176.053 174.600 0.051 0.000 0.988 132 S CA 2.111 60.362 58.200 0.085 0.000 0.944 132 S CB 0.012 63.249 63.200 0.061 0.000 0.762 132 S HN -0.692 7.507 8.310 0.064 0.150 0.526 133 G N -0.365 108.454 108.800 0.032 0.000 3.371 133 G HA2 0.102 4.064 3.960 0.003 0.000 0.248 133 G HA3 0.102 4.055 3.960 -0.012 0.000 0.248 133 G C -1.084 173.803 174.900 -0.022 0.000 1.161 133 G CA -0.127 44.973 45.100 0.001 0.000 0.796 133 G HN 0.124 8.382 8.290 0.037 0.054 0.539 134 L N -2.665 118.556 121.223 -0.004 0.000 2.305 134 L HA 0.391 4.673 4.340 -0.097 0.000 0.239 134 L C -2.521 174.354 176.870 0.008 0.000 1.146 134 L CA -1.565 53.237 54.840 -0.062 0.000 1.038 134 L CB 3.057 45.008 42.059 -0.180 0.000 1.591 134 L HN -0.657 7.415 8.230 0.047 0.186 0.438 135 E N -2.956 117.250 120.200 0.010 0.000 2.433 135 E HA 0.220 4.637 4.350 0.112 0.000 0.278 135 E C -2.145 174.578 176.600 0.204 0.000 0.976 135 E CA -1.138 55.316 56.400 0.089 0.000 0.793 135 E CB 3.193 32.916 29.700 0.039 0.000 1.311 135 E HN -0.054 8.253 8.360 -0.088 0.000 0.460 136 I N -1.575 119.106 120.570 0.185 0.000 2.802 136 I HA 0.166 4.487 4.170 0.251 0.000 0.298 136 I C -0.487 175.676 176.117 0.077 0.000 1.176 136 I CA -1.430 59.978 61.300 0.180 0.000 1.025 136 I CB 3.434 41.529 38.000 0.158 0.000 1.243 136 I HN 0.004 8.292 8.210 0.130 0.000 0.424 137 V N -0.057 119.875 119.914 0.030 0.000 2.924 137 V HA 0.342 4.464 4.120 0.003 0.000 0.305 137 V C -1.893 174.202 176.094 0.002 0.000 1.073 137 V CA -2.708 59.590 62.300 -0.003 0.000 1.098 137 V CB -0.495 31.301 31.823 -0.046 0.000 1.000 137 V HN 0.233 8.432 8.190 0.016 0.000 0.484 138 P HA -0.030 4.398 4.420 0.014 0.000 0.263 138 P C -0.488 176.806 177.300 -0.011 0.000 1.175 138 P CA 1.546 64.644 63.100 -0.003 0.000 0.761 138 P CB 0.346 32.038 31.700 -0.013 0.000 0.794 139 N N -0.087 118.623 118.700 0.016 0.000 2.701 139 N HA -0.289 4.489 4.740 0.063 0.000 0.250 139 N C 0.310 175.856 175.510 0.061 0.000 1.046 139 N CA 0.745 53.817 53.050 0.037 0.000 0.733 139 N CB -0.278 38.217 38.487 0.013 0.000 0.973 139 N HN 0.299 8.694 8.380 0.025 0.000 0.541 140 G N -4.372 104.469 108.800 0.069 0.000 3.440 140 G HA2 0.084 4.117 3.960 0.122 0.000 0.263 140 G HA3 0.084 4.156 3.960 0.046 -0.084 0.263 140 G C -2.378 172.634 174.900 0.187 0.000 1.236 140 G CA -0.331 44.835 45.100 0.110 0.000 0.927 140 G HN -0.148 8.165 8.290 0.054 0.009 0.530 141 I N -0.773 119.922 120.570 0.209 0.000 2.730 141 I HA 0.698 5.117 4.170 0.164 -0.151 0.298 141 I C -1.530 174.701 176.117 0.190 0.000 1.089 141 I CA -0.833 60.570 61.300 0.172 0.000 1.041 141 I CB 4.780 42.847 38.000 0.112 0.000 1.235 141 I HN -0.698 7.557 8.210 0.209 0.080 0.423 142 T N 5.575 120.223 114.554 0.157 0.000 2.912 142 T HA 0.361 4.770 4.350 0.099 0.000 0.299 142 T C -2.055 172.720 174.700 0.126 0.000 1.052 142 T CA -0.909 61.261 62.100 0.117 0.000 0.996 142 T CB 3.026 71.911 68.868 0.029 0.000 1.070 142 T HN 0.812 9.151 8.240 0.165 0.000 0.465 143 L N 3.262 124.540 121.223 0.092 0.000 2.492 143 L HA 0.414 4.782 4.340 0.047 0.000 0.258 143 L C -1.574 175.334 176.870 0.064 0.000 1.028 143 L CA -2.624 52.254 54.840 0.063 0.000 0.900 143 L CB 0.556 42.641 42.059 0.043 0.000 1.191 143 L HN 0.284 8.559 8.230 0.075 0.000 0.459 144 P HA -0.016 4.444 4.420 0.067 0.000 0.267 144 P C -1.622 175.700 177.300 0.038 0.000 1.201 144 P CA 0.098 63.244 63.100 0.077 0.000 0.775 144 P CB 0.264 32.039 31.700 0.125 0.000 0.854 145 V N -5.120 114.807 119.914 0.022 0.000 3.181 145 V HA 0.437 4.677 4.120 -0.004 -0.123 0.308 145 V C -1.341 174.747 176.094 -0.009 0.000 1.214 145 V CA -2.531 59.770 62.300 0.002 0.000 1.053 145 V CB 4.157 35.980 31.823 -0.001 0.000 1.069 145 V HN -0.132 8.073 8.190 0.025 0.000 0.441 146 D N 1.246 121.628 120.400 -0.029 0.000 2.466 146 D HA 0.470 5.095 4.640 -0.025 0.000 0.262 146 D C -0.017 176.266 176.300 -0.028 0.000 1.177 146 D CA -1.425 52.554 54.000 -0.035 0.000 1.035 146 D CB 0.152 40.915 40.800 -0.062 0.000 1.105 146 D HN 0.558 8.794 8.370 -0.040 0.110 0.551 147 P HA -0.122 4.288 4.420 -0.017 0.000 0.223 147 P C -0.134 177.151 177.300 -0.025 0.000 1.144 147 P CA 2.089 65.176 63.100 -0.022 0.000 0.783 147 P CB 0.061 31.749 31.700 -0.021 0.000 0.771 148 E N -3.068 117.110 120.200 -0.035 0.000 2.481 148 E HA -0.082 4.249 4.350 -0.031 0.000 0.195 148 E C 0.598 177.179 176.600 -0.032 0.000 1.047 148 E CA -0.284 56.094 56.400 -0.037 0.000 0.867 148 E CB -0.100 29.568 29.700 -0.054 0.000 0.858 148 E HN -0.129 8.152 8.360 -0.043 0.052 0.513 149 G N -0.561 108.222 108.800 -0.028 0.000 2.143 149 G HA2 -0.363 3.589 3.960 -0.013 0.000 0.249 149 G HA3 -0.363 3.588 3.960 -0.015 0.000 0.249 149 G C -1.832 173.054 174.900 -0.022 0.000 0.981 149 G CA 0.224 45.312 45.100 -0.019 0.000 0.665 149 G HN -0.068 8.006 8.290 -0.029 0.199 0.528 150 K N -2.279 118.096 120.400 -0.042 0.000 2.156 150 K HA 0.185 4.489 4.320 -0.027 0.000 0.254 150 K C -0.446 176.122 176.600 -0.053 0.000 0.950 150 K CA -2.191 54.065 56.287 -0.052 0.000 0.849 150 K CB 1.736 34.180 32.500 -0.094 0.000 1.100 150 K HN -0.736 7.434 8.250 -0.052 0.049 0.434 151 I N -1.513 119.045 120.570 -0.020 0.000 2.754 151 I HA 0.152 4.541 4.170 0.005 -0.216 0.285 151 I C 0.704 176.817 176.117 -0.005 0.000 1.166 151 I CA 0.149 61.455 61.300 0.010 0.000 1.417 151 I CB 0.465 38.495 38.000 0.050 0.000 1.382 151 I HN 0.557 8.767 8.210 -0.000 0.000 0.588 152 T N -0.456 114.105 114.554 0.012 0.000 3.113 152 T HA -0.110 4.217 4.350 -0.037 0.000 0.263 152 T C 1.001 175.760 174.700 0.098 0.000 1.143 152 T CA 0.477 62.585 62.100 0.014 0.000 1.090 152 T CB 0.767 69.648 68.868 0.022 0.000 0.922 152 T HN -0.027 8.224 8.240 0.018 0.000 0.521 153 G N -0.622 108.282 108.800 0.173 0.000 2.184 153 G HA2 -0.344 3.832 3.960 0.360 0.000 0.206 153 G HA3 -0.344 3.806 3.960 0.317 0.000 0.206 153 G C -1.879 173.028 174.900 0.012 0.000 0.995 153 G CA -0.272 44.970 45.100 0.236 0.000 0.651 153 G HN 0.348 8.649 8.290 0.132 0.068 0.511 154 E N -2.193 117.980 120.200 -0.046 0.000 2.456 154 E HA 0.765 5.098 4.350 -0.198 -0.101 0.276 154 E C -2.561 173.881 176.600 -0.263 0.000 0.981 154 E CA -1.988 54.304 56.400 -0.180 0.000 0.814 154 E CB 3.842 33.429 29.700 -0.189 0.000 1.382 154 E HN -0.876 7.419 8.360 -0.014 0.057 0.459 155 A N -2.753 119.792 122.820 -0.459 0.000 2.515 155 A HA 0.402 4.513 4.320 -0.348 0.000 0.299 155 A C -2.455 174.674 177.584 -0.757 0.000 1.179 155 A CA -0.527 51.245 52.037 -0.443 0.000 0.656 155 A CB 3.314 22.221 19.000 -0.155 0.000 1.306 155 A HN 0.507 8.351 8.150 -0.510 0.000 0.459 156 F N -4.789 115.164 119.950 0.004 0.000 2.601 156 F HA 0.689 5.387 4.527 0.020 -0.159 0.309 156 F C -1.584 174.224 175.800 0.013 0.000 1.089 156 F CA -0.552 57.451 58.000 0.005 0.000 0.940 156 F CB 4.921 43.899 39.000 -0.037 0.000 1.273 156 F HN 0.057 8.388 8.300 0.051 0.000 0.450 157 V N -1.191 118.841 119.914 0.196 0.000 3.206 157 V HA 0.733 5.093 4.120 0.099 -0.180 0.305 157 V C -2.056 174.083 176.094 0.075 0.000 1.257 157 V CA -1.808 60.506 62.300 0.024 0.000 1.057 157 V CB 5.175 36.810 31.823 -0.314 0.000 1.075 157 V HN 0.428 8.771 8.190 0.255 0.000 0.443 158 Q N 1.199 120.976 119.800 -0.038 0.000 2.347 158 Q HA 0.402 4.795 4.340 -0.164 -0.151 0.265 158 Q C -1.300 174.578 176.000 -0.203 0.000 1.024 158 Q CA -1.466 54.253 55.803 -0.141 0.000 0.731 158 Q CB 2.244 30.888 28.738 -0.156 0.000 1.245 158 Q HN 0.673 8.825 8.270 -0.044 0.091 0.472 159 F N 4.509 124.392 119.950 -0.112 0.000 2.426 159 F HA 0.031 4.496 4.527 -0.104 0.000 0.309 159 F C 0.706 176.419 175.800 -0.144 0.000 1.246 159 F CA -0.526 57.394 58.000 -0.132 0.000 1.229 159 F CB 1.175 40.071 39.000 -0.173 0.000 1.255 159 F HN 0.549 8.679 8.300 -0.150 0.080 0.558 160 A N 0.656 123.550 122.820 0.123 0.000 2.655 160 A HA -0.110 4.200 4.320 -0.018 0.000 0.297 160 A C -1.089 176.483 177.584 -0.020 0.000 1.461 160 A CA 0.168 52.212 52.037 0.012 0.000 1.146 160 A CB -1.618 17.384 19.000 0.003 0.000 1.108 160 A HN 0.284 8.540 8.150 0.176 0.000 0.550 161 S N 1.223 116.889 115.700 -0.056 0.000 3.795 161 S HA -0.395 4.015 4.470 -0.100 0.000 0.682 161 S C 0.580 175.157 174.600 -0.038 0.000 1.792 161 S CA 0.316 58.477 58.200 -0.065 0.000 1.892 161 S CB 0.421 63.591 63.200 -0.049 0.000 0.343 161 S HN -0.150 8.106 8.310 -0.090 0.000 1.341 162 Q N 2.849 122.631 119.800 -0.030 0.000 2.291 162 Q HA -0.318 4.125 4.340 0.019 -0.092 0.206 162 Q C 1.454 177.441 176.000 -0.021 0.000 0.976 162 Q CA 3.132 58.933 55.803 -0.003 0.000 0.875 162 Q CB -0.007 28.736 28.738 0.009 0.000 0.927 162 Q HN 0.582 8.832 8.270 -0.034 0.000 0.450 163 E N -0.684 119.493 120.200 -0.040 0.000 2.072 163 E HA -0.253 4.067 4.350 -0.050 0.000 0.191 163 E C 2.070 178.606 176.600 -0.107 0.000 0.985 163 E CA 2.664 59.028 56.400 -0.059 0.000 0.801 163 E CB -0.396 29.273 29.700 -0.053 0.000 0.750 163 E HN -0.326 7.973 8.360 -0.037 0.039 0.452 164 L N 0.012 121.157 121.223 -0.129 0.000 2.093 164 L HA -0.254 3.927 4.340 -0.264 0.000 0.208 164 L C 1.393 177.995 176.870 -0.447 0.000 1.085 164 L CA 2.241 56.925 54.840 -0.261 0.000 0.755 164 L CB -1.099 40.842 42.059 -0.197 0.000 0.904 164 L HN -0.685 7.494 8.230 -0.084 0.000 0.435 165 A N -1.556 121.135 122.820 -0.215 0.000 1.940 165 A HA -0.369 3.833 4.320 -0.198 0.000 0.219 165 A C 2.230 179.716 177.584 -0.163 0.000 1.176 165 A CA 3.229 55.208 52.037 -0.098 0.000 0.631 165 A CB -0.658 18.444 19.000 0.171 0.000 0.814 165 A HN -0.491 7.621 8.150 -0.064 0.000 0.446 166 E N -3.917 116.210 120.200 -0.122 0.000 2.208 166 E HA -0.194 4.131 4.350 -0.042 0.000 0.193 166 E C 2.099 178.624 176.600 -0.126 0.000 0.988 166 E CA 1.663 58.013 56.400 -0.084 0.000 0.828 166 E CB -0.381 29.287 29.700 -0.053 0.000 0.763 166 E HN -0.551 7.633 8.360 -0.108 0.111 0.478 167 K N -1.240 119.036 120.400 -0.206 0.000 2.103 167 K HA -0.109 4.131 4.320 -0.133 0.000 0.204 167 K C 1.822 178.269 176.600 -0.255 0.000 1.052 167 K CA 2.396 58.559 56.287 -0.208 0.000 0.945 167 K CB 0.123 32.483 32.500 -0.233 0.000 0.722 167 K HN -0.757 7.227 8.250 -0.242 0.120 0.443 168 A N -0.372 122.170 122.820 -0.465 0.000 2.125 168 A HA -0.217 3.864 4.320 -0.399 0.000 0.219 168 A C 1.633 179.147 177.584 -0.118 0.000 1.156 168 A CA 2.687 54.422 52.037 -0.504 0.000 0.671 168 A CB -0.608 17.644 19.000 -1.247 0.000 0.794 168 A HN -0.129 7.654 8.150 -0.612 0.000 0.459 169 L N -3.465 117.721 121.223 -0.062 0.000 2.456 169 L HA -0.200 4.212 4.340 0.121 0.000 0.224 169 L C 2.422 179.351 176.870 0.099 0.000 1.148 169 L CA 0.977 55.851 54.840 0.057 0.000 0.825 169 L CB -0.814 41.264 42.059 0.031 0.000 0.937 169 L HN -0.624 7.371 8.230 -0.123 0.161 0.450 170 G N -1.497 107.329 108.800 0.044 0.000 2.598 170 G HA2 -0.194 3.812 3.960 0.078 0.000 0.215 170 G HA3 -0.194 3.776 3.960 0.017 0.000 0.215 170 G C 0.315 175.273 174.900 0.098 0.000 1.131 170 G CA 1.179 46.314 45.100 0.059 0.000 0.785 170 G HN -0.051 8.061 8.290 -0.020 0.166 0.539 171 K N -0.718 119.758 120.400 0.128 0.000 2.444 171 K HA 0.058 4.440 4.320 0.102 0.000 0.193 171 K C -0.608 176.198 176.600 0.343 0.000 1.024 171 K CA -1.296 55.086 56.287 0.159 0.000 1.077 171 K CB -0.261 32.244 32.500 0.009 0.000 0.833 171 K HN -0.575 7.571 8.250 0.124 0.178 0.517 172 H N 2.444 121.637 119.070 0.206 0.000 3.094 172 H HA -0.278 4.424 4.556 0.242 0.000 0.320 172 H C 0.277 175.726 175.328 0.202 0.000 1.000 172 H CA 2.054 58.231 56.048 0.214 0.000 1.413 172 H CB -0.093 29.778 29.762 0.183 0.000 1.405 172 H HN -0.637 7.676 8.280 0.346 0.175 0.586 173 K N -1.533 118.760 120.400 -0.179 0.000 3.363 173 K HA -0.556 3.897 4.320 0.113 -0.065 0.313 173 K C -1.256 175.383 176.600 0.066 0.000 1.259 173 K CA 2.201 58.435 56.287 -0.087 0.000 0.942 173 K CB -2.141 30.185 32.500 -0.290 0.000 1.229 173 K HN 0.177 8.351 8.250 -0.127 0.000 0.440 174 E N -0.689 119.616 120.200 0.175 0.000 2.376 174 E HA -0.007 4.420 4.350 0.128 0.000 0.254 174 E C -1.015 175.701 176.600 0.193 0.000 1.213 174 E CA -0.798 55.733 56.400 0.217 0.000 0.945 174 E CB 1.328 31.210 29.700 0.303 0.000 1.057 174 E HN -0.412 7.882 8.360 0.242 0.210 0.479 175 R N -1.328 119.261 120.500 0.148 0.000 2.787 175 R HA 0.506 4.922 4.340 -0.122 -0.149 0.271 175 R C -0.037 176.193 176.300 -0.118 0.000 0.993 175 R CA -1.074 55.009 56.100 -0.028 0.000 0.993 175 R CB 2.088 32.388 30.300 0.001 0.000 1.155 175 R HN 0.137 8.520 8.270 0.188 0.000 0.486 176 I N -0.190 120.205 120.570 -0.293 0.000 3.968 176 I HA -0.021 4.013 4.170 -0.228 0.000 0.328 176 I C -0.624 175.458 176.117 -0.059 0.000 1.290 176 I CA -0.905 60.224 61.300 -0.286 0.000 1.163 176 I CB 1.059 38.770 38.000 -0.481 0.000 1.024 176 I HN 0.295 8.330 8.210 -0.292 0.000 0.413 177 G N -1.489 107.311 108.800 -0.000 0.000 3.465 177 G HA2 -0.122 3.866 3.960 0.048 0.000 0.219 177 G HA3 -0.122 3.884 3.960 0.078 0.000 0.219 177 G C -0.795 174.189 174.900 0.140 0.000 0.984 177 G CA 0.378 45.520 45.100 0.070 0.000 0.864 177 G HN -0.332 7.889 8.290 -0.043 0.043 0.485 178 H N -2.375 116.655 119.070 -0.066 0.000 3.780 178 H HA 0.254 4.791 4.556 -0.031 0.000 0.266 178 H C -1.081 174.216 175.328 -0.052 0.000 1.144 178 H CA 0.262 56.281 56.048 -0.049 0.000 1.176 178 H CB 1.532 31.265 29.762 -0.049 0.000 1.690 178 H HN 0.053 8.386 8.280 0.088 0.000 0.835 179 R N 0.010 120.185 120.500 -0.542 0.000 2.707 179 R HA 0.218 4.338 4.340 -0.366 0.000 0.272 179 R C -2.457 173.679 176.300 -0.275 0.000 1.011 179 R CA -1.128 54.656 56.100 -0.527 0.000 0.893 179 R CB 3.026 32.805 30.300 -0.868 0.000 1.233 179 R HN -0.287 7.788 8.270 -0.324 0.000 0.464 180 Y N 0.771 120.889 120.300 -0.303 0.000 2.376 180 Y HA 0.765 5.307 4.550 -0.242 -0.137 0.325 180 Y C -1.961 173.769 175.900 -0.283 0.000 1.199 180 Y CA -2.094 55.857 58.100 -0.247 0.000 1.206 180 Y CB 1.752 40.110 38.460 -0.171 0.000 1.229 180 Y HN 0.124 8.363 8.280 -0.069 0.000 0.480 181 I N -1.166 119.262 120.570 -0.236 0.000 3.002 181 I HA 0.543 4.564 4.170 -0.442 -0.116 0.310 181 I C -1.171 174.916 176.117 -0.050 0.000 1.087 181 I CA -2.750 58.352 61.300 -0.330 0.000 1.017 181 I CB 4.061 41.667 38.000 -0.657 0.000 1.226 181 I HN 0.753 8.942 8.210 -0.034 0.000 0.443 182 E N -0.657 119.489 120.200 -0.091 0.000 2.359 182 E HA 0.397 4.963 4.350 0.360 0.000 0.266 182 E C -0.916 175.631 176.600 -0.088 0.000 0.920 182 E CA -2.011 54.405 56.400 0.025 0.000 0.788 182 E CB 3.600 33.224 29.700 -0.126 0.000 1.279 182 E HN 0.472 8.693 8.360 -0.232 0.000 0.438 183 V N -4.280 115.664 119.914 0.049 0.000 2.872 183 V HA 0.463 4.812 4.120 0.170 -0.127 0.367 183 V C -1.457 174.734 176.094 0.162 0.000 1.343 183 V CA -1.518 60.882 62.300 0.167 0.000 1.219 183 V CB 0.822 32.855 31.823 0.350 0.000 1.308 183 V HN 0.024 8.357 8.190 0.238 0.000 0.610 184 F N 1.877 121.897 119.950 0.116 0.000 2.626 184 F HA -0.126 4.403 4.527 0.004 0.000 0.354 184 F C 0.446 176.306 175.800 0.099 0.000 1.168 184 F CA -1.258 56.778 58.000 0.061 0.000 1.368 184 F CB 0.080 39.114 39.000 0.057 0.000 1.092 184 F HN -0.380 7.513 8.300 -0.678 0.000 0.612 185 K N -1.239 119.329 120.400 0.280 0.000 2.117 185 K HA -0.119 4.336 4.320 0.224 0.000 0.240 185 K C -0.548 176.198 176.600 0.243 0.000 1.031 185 K CA 0.289 56.709 56.287 0.222 0.000 0.909 185 K CB 1.171 33.766 32.500 0.157 0.000 1.097 185 K HN 0.028 8.424 8.250 0.243 0.000 0.492 186 S N -1.300 114.544 115.700 0.240 0.000 2.672 186 S HA 0.209 4.794 4.470 0.191 0.000 0.271 186 S C -2.308 172.419 174.600 0.212 0.000 1.171 186 S CA -1.202 57.137 58.200 0.231 0.000 0.817 186 S CB 1.488 64.880 63.200 0.319 0.000 1.150 186 S HN -0.314 8.140 8.310 0.240 0.000 0.478 187 S N -1.566 114.172 115.700 0.063 0.000 2.671 187 S HA 0.276 4.908 4.470 0.269 0.000 0.277 187 S C -0.570 173.686 174.600 -0.573 0.000 1.165 187 S CA -1.209 56.973 58.200 -0.030 0.000 0.822 187 S CB 2.466 65.678 63.200 0.019 0.000 1.150 187 S HN -0.116 8.182 8.310 -0.019 0.000 0.479 188 Q N 2.853 122.150 119.800 -0.839 0.000 2.197 188 Q HA -0.369 2.908 4.340 -1.773 0.000 0.207 188 Q C 1.103 176.780 176.000 -0.539 0.000 0.984 188 Q CA 3.378 58.578 55.803 -1.004 0.000 0.869 188 Q CB -0.118 28.372 28.738 -0.415 0.000 0.906 188 Q HN 0.811 8.866 8.270 -0.359 0.000 0.426 189 E N -1.948 118.048 120.200 -0.339 0.000 2.510 189 E HA -0.228 3.991 4.350 -0.219 0.000 0.202 189 E C 0.303 176.717 176.600 -0.311 0.000 1.072 189 E CA 1.878 58.130 56.400 -0.248 0.000 0.883 189 E CB -1.269 28.342 29.700 -0.147 0.000 0.818 189 E HN 0.088 8.255 8.360 -0.274 0.028 0.548 190 E N -3.904 116.020 120.200 -0.459 0.000 2.601 190 E HA 0.184 4.217 4.350 -0.530 0.000 0.219 190 E C -0.255 175.659 176.600 -1.143 0.000 0.964 190 E CA -0.404 55.599 56.400 -0.662 0.000 1.050 190 E CB 1.372 30.781 29.700 -0.485 0.000 1.068 190 E HN -0.265 7.598 8.360 -0.513 0.189 0.496 191 V N -1.665 117.744 119.914 -0.841 0.000 3.415 191 V HA 0.206 3.788 4.120 -0.896 0.000 0.315 191 V C -0.531 175.126 176.094 -0.729 0.000 1.516 191 V CA -0.663 61.146 62.300 -0.818 0.000 1.122 191 V CB 1.874 33.325 31.823 -0.621 0.000 0.988 191 V HN -0.174 7.485 8.190 -0.683 0.122 0.474 192 R N 0.283 120.484 120.500 -0.498 0.000 2.366 192 R HA -0.147 4.090 4.340 -0.171 0.000 0.201 192 R C 0.226 176.377 176.300 -0.249 0.000 1.057 192 R CA 1.831 57.761 56.100 -0.284 0.000 1.086 192 R CB -1.253 28.937 30.300 -0.184 0.000 0.914 192 R HN -0.470 7.511 8.270 -0.482 0.000 0.476 193 S N -2.381 113.092 115.700 -0.378 0.000 2.595 193 S HA -0.131 4.247 4.470 -0.153 0.000 0.235 193 S C -0.177 174.334 174.600 -0.149 0.000 0.974 193 S CA 1.174 59.228 58.200 -0.242 0.000 0.942 193 S CB -0.385 62.670 63.200 -0.242 0.000 0.766 193 S HN -0.197 7.672 8.310 -0.521 0.128 0.536 194 Y N 0.000 120.282 120.300 -0.031 0.000 2.660 194 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 194 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 194 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 194 Y HN 0.000 7.961 8.280 -0.372 0.096 0.758