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 2jun_1_A DATA FIRST_RESID 114 DATA SEQUENCE AEKVLCQFCD QDPAQDAVKT CVTCEVSYCD ECLKATHPNK KPFTGHRLIE DATA SEQUENCE PIPDSHIRGL MCLEHEDEKV NMYCVTDDQL ICALCKLVGR HRDHQVAALS DATA SEQUENCE E 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 114 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 114 A C 0.000 177.597 177.584 0.021 0.000 1.274 114 A CA 0.000 52.039 52.037 0.004 0.000 0.836 114 A CB 0.000 19.002 19.000 0.004 0.000 0.831 115 E N 2.886 123.107 120.200 0.035 0.000 2.462 115 E HA 0.047 4.427 4.350 0.049 0.000 0.255 115 E C -1.600 175.064 176.600 0.107 0.000 1.311 115 E CA -0.173 56.266 56.400 0.065 0.000 1.629 115 E CB 0.172 29.918 29.700 0.077 0.000 1.510 115 E HN 0.270 8.642 8.360 0.021 0.000 0.438 116 K N 0.298 120.749 120.400 0.084 0.000 2.206 116 K HA 0.172 4.686 4.320 0.161 -0.097 0.264 116 K C -0.785 175.855 176.600 0.067 0.000 0.967 116 K CA -0.892 55.457 56.287 0.104 0.000 0.844 116 K CB 1.627 34.181 32.500 0.089 0.000 1.099 116 K HN -0.507 7.706 8.250 0.057 0.071 0.441 117 V N 4.853 124.802 119.914 0.057 0.000 2.530 117 V HA 0.089 4.231 4.120 0.036 0.000 0.282 117 V C -1.430 174.693 176.094 0.048 0.000 1.048 117 V CA -0.910 61.412 62.300 0.037 0.000 0.997 117 V CB 1.339 33.166 31.823 0.008 0.000 0.987 117 V HN 0.129 8.569 8.190 0.064 -0.211 0.477 118 L N 6.998 128.252 121.223 0.052 0.000 2.417 118 L HA 0.008 4.384 4.340 0.061 0.000 0.268 118 L C -0.480 176.442 176.870 0.087 0.000 1.158 118 L CA -0.890 53.987 54.840 0.062 0.000 0.819 118 L CB 0.684 42.776 42.059 0.054 0.000 1.112 118 L HN -0.078 8.180 8.230 0.047 0.000 0.458 119 C N 4.004 123.365 119.300 0.102 0.000 2.638 119 C HA -0.230 4.340 4.460 0.183 0.000 0.400 119 C C 1.224 176.326 174.990 0.188 0.000 1.421 119 C CA 1.383 60.496 59.018 0.158 0.000 1.492 119 C CB -1.477 26.347 27.740 0.140 0.000 2.372 119 C HN 0.405 8.571 8.230 0.086 0.115 0.618 120 Q N 7.140 127.094 119.800 0.257 0.000 2.226 120 Q HA -0.204 4.245 4.340 0.181 0.000 0.204 120 Q C 0.252 176.484 176.000 0.386 0.000 0.975 120 Q CA 2.146 58.126 55.803 0.295 0.000 0.866 120 Q CB 0.218 29.157 28.738 0.336 0.000 0.915 120 Q HN 0.600 9.022 8.270 0.252 0.000 0.440 121 F N -1.248 118.752 119.950 0.084 0.000 2.916 121 F HA 0.100 4.612 4.527 -0.025 0.000 0.294 121 F C -1.011 174.734 175.800 -0.093 0.000 1.189 121 F CA -1.116 56.853 58.000 -0.052 0.000 1.369 121 F CB -0.311 38.514 39.000 -0.293 0.000 0.961 121 F HN -0.565 8.041 8.300 0.567 0.034 0.508 122 C N -0.825 118.526 119.300 0.084 0.000 2.417 122 C HA 0.174 4.642 4.460 0.013 0.000 0.324 122 C C -0.838 174.149 174.990 -0.004 0.000 1.240 122 C CA -0.963 58.074 59.018 0.031 0.000 1.632 122 C CB 1.162 28.932 27.740 0.049 0.000 2.241 122 C HN -0.630 7.585 8.230 0.103 0.077 0.499 123 D N 3.788 124.178 120.400 -0.017 0.000 2.945 123 D HA 0.143 4.769 4.640 -0.024 0.000 0.366 123 D C -0.019 176.272 176.300 -0.015 0.000 1.352 123 D CA 0.421 54.406 54.000 -0.025 0.000 0.810 123 D CB 0.398 41.171 40.800 -0.044 0.000 1.170 123 D HN 0.361 8.722 8.370 -0.015 0.000 0.461 124 Q N -0.302 119.495 119.800 -0.005 0.000 2.134 124 Q HA -0.044 4.293 4.340 -0.005 0.000 0.195 124 Q C -0.843 175.156 176.000 -0.001 0.000 0.958 124 Q CA 1.011 56.813 55.803 -0.002 0.000 0.840 124 Q CB 0.535 29.276 28.738 0.004 0.000 0.918 124 Q HN -0.214 8.056 8.270 0.000 0.000 0.467 125 D N -0.488 119.913 120.400 0.001 0.000 4.044 125 D HA -0.115 4.527 4.640 0.003 0.000 0.242 125 D C -2.188 174.114 176.300 0.003 0.000 1.076 125 D CA -0.182 53.819 54.000 0.001 0.000 1.171 125 D CB -0.112 40.686 40.800 -0.003 0.000 0.866 125 D HN -0.059 8.371 8.370 0.004 -0.058 0.413 126 P HA 0.071 4.496 4.420 0.008 0.000 0.272 126 P C -1.924 175.383 177.300 0.012 0.000 1.230 126 P CA -0.189 62.916 63.100 0.009 0.000 0.788 126 P CB 1.369 33.075 31.700 0.010 0.000 0.949 127 A N 1.077 123.907 122.820 0.016 0.000 2.246 127 A HA 0.089 4.419 4.320 0.018 0.000 0.291 127 A C -0.615 176.986 177.584 0.028 0.000 1.103 127 A CA -0.784 51.267 52.037 0.023 0.000 0.844 127 A CB 1.038 20.056 19.000 0.030 0.000 1.136 127 A HN -0.015 8.145 8.150 0.017 0.000 0.500 128 Q N -0.909 118.912 119.800 0.035 0.000 2.199 128 Q HA 0.104 4.464 4.340 0.033 0.000 0.205 128 Q C -1.707 174.323 176.000 0.051 0.000 1.001 128 Q CA -1.486 54.340 55.803 0.039 0.000 1.019 128 Q CB 2.372 31.132 28.738 0.037 0.000 1.132 128 Q HN 0.041 8.333 8.270 0.037 0.000 0.530 129 D N -3.212 117.219 120.400 0.051 0.000 2.248 129 D HA 0.057 4.811 4.640 0.063 -0.076 0.246 129 D C -1.695 174.645 176.300 0.067 0.000 1.027 129 D CA -1.306 52.729 54.000 0.059 0.000 0.853 129 D CB 2.138 42.969 40.800 0.053 0.000 1.243 129 D HN -0.117 8.280 8.370 0.046 0.000 0.462 130 A N 1.226 124.089 122.820 0.073 0.000 2.396 130 A HA 0.022 4.471 4.320 0.082 -0.080 0.279 130 A C -0.598 177.021 177.584 0.060 0.000 1.165 130 A CA 0.295 52.374 52.037 0.070 0.000 0.824 130 A CB 0.192 19.226 19.000 0.056 0.000 1.100 130 A HN -0.320 7.916 8.150 0.071 -0.043 0.516 131 V N -3.914 116.037 119.914 0.061 0.000 3.645 131 V HA 0.292 4.465 4.120 0.088 0.000 0.275 131 V C -0.669 175.458 176.094 0.055 0.000 1.356 131 V CA -0.046 62.295 62.300 0.069 0.000 1.051 131 V CB 1.631 33.495 31.823 0.069 0.000 0.828 131 V HN -0.193 8.034 8.190 0.061 0.000 0.441 132 K N -1.484 118.938 120.400 0.037 0.000 2.378 132 K HA 0.298 4.633 4.320 0.025 0.000 0.244 132 K C -2.278 174.313 176.600 -0.016 0.000 1.039 132 K CA -1.726 54.575 56.287 0.023 0.000 0.863 132 K CB 3.955 36.478 32.500 0.039 0.000 1.326 132 K HN -0.748 7.527 8.250 0.041 0.000 0.460 133 T N 0.472 115.011 114.554 -0.025 0.000 3.295 133 T HA 0.128 4.402 4.350 -0.126 0.000 0.331 133 T C -2.255 172.422 174.700 -0.038 0.000 1.142 133 T CA -0.147 61.909 62.100 -0.075 0.000 1.078 133 T CB 2.484 71.296 68.868 -0.093 0.000 1.150 133 T HN -0.031 8.209 8.240 -0.001 0.000 0.465 134 C N 8.751 128.021 119.300 -0.050 0.000 2.307 134 C HA 0.471 5.074 4.460 0.051 -0.112 0.340 134 C C 1.143 176.090 174.990 -0.070 0.000 1.275 134 C CA -1.908 57.118 59.018 0.013 0.000 1.811 134 C CB 0.767 28.608 27.740 0.169 0.000 2.372 134 C HN 0.195 8.355 8.230 -0.116 0.000 0.531 135 V N 5.703 125.577 119.914 -0.067 0.000 2.453 135 V HA -0.086 3.983 4.120 -0.085 0.000 0.247 135 V C 0.540 176.559 176.094 -0.125 0.000 1.048 135 V CA 3.336 65.584 62.300 -0.087 0.000 1.049 135 V CB -0.543 31.241 31.823 -0.065 0.000 0.672 135 V HN 0.228 8.392 8.190 -0.043 0.000 0.457 136 T N 1.001 115.447 114.554 -0.180 0.000 2.962 136 T HA -0.144 4.105 4.350 -0.169 0.000 0.270 136 T C 0.888 175.435 174.700 -0.255 0.000 1.088 136 T CA 3.263 65.213 62.100 -0.251 0.000 1.127 136 T CB -0.278 68.337 68.868 -0.423 0.000 0.883 136 T HN -0.110 8.026 8.240 -0.173 0.000 0.493 137 C N -0.927 118.243 119.300 -0.216 0.000 2.590 137 C HA 0.114 4.508 4.460 -0.109 0.000 0.272 137 C C -0.148 174.766 174.990 -0.126 0.000 1.338 137 C CA 0.243 59.184 59.018 -0.128 0.000 1.746 137 C CB 0.592 28.315 27.740 -0.029 0.000 2.020 137 C HN -0.378 7.588 8.230 -0.190 0.150 0.531 138 E N -2.551 117.563 120.200 -0.143 0.000 2.694 138 E HA -0.396 3.878 4.350 -0.126 0.000 0.272 138 E C -1.686 174.795 176.600 -0.198 0.000 1.040 138 E CA 1.167 57.484 56.400 -0.138 0.000 0.809 138 E CB -1.642 27.997 29.700 -0.102 0.000 1.389 138 E HN -0.190 7.966 8.360 -0.142 0.118 0.413 139 V N -3.798 115.935 119.914 -0.302 0.000 3.120 139 V HA 0.189 4.063 4.120 -0.409 0.000 0.303 139 V C -2.411 173.293 176.094 -0.650 0.000 1.238 139 V CA -1.397 60.587 62.300 -0.527 0.000 1.008 139 V CB 4.455 35.806 31.823 -0.787 0.000 1.064 139 V HN -0.875 7.138 8.190 -0.267 0.017 0.434 140 S N 2.089 117.396 115.700 -0.655 0.000 2.429 140 S HA 0.194 4.448 4.470 -0.359 0.000 0.302 140 S C -1.067 173.228 174.600 -0.508 0.000 1.115 140 S CA -0.530 57.394 58.200 -0.460 0.000 1.095 140 S CB 0.738 63.788 63.200 -0.251 0.000 0.987 140 S HN 0.276 8.233 8.310 -0.590 0.000 0.474 141 Y N 3.356 123.594 120.300 -0.103 0.000 2.698 141 Y HA 0.308 4.820 4.550 -0.064 0.000 0.332 141 Y C -0.657 175.218 175.900 -0.043 0.000 1.119 141 Y CA -2.205 55.846 58.100 -0.082 0.000 1.109 141 Y CB 3.823 42.215 38.460 -0.114 0.000 1.308 141 Y HN -0.537 7.656 8.280 -0.144 0.000 0.499 142 C N -2.393 117.014 119.300 0.178 0.000 2.352 142 C HA 0.280 4.867 4.460 0.081 -0.079 0.387 142 C C 0.619 175.646 174.990 0.061 0.000 1.294 142 C CA -2.469 56.604 59.018 0.092 0.000 2.137 142 C CB 2.728 30.512 27.740 0.075 0.000 2.146 142 C HN 0.216 8.562 8.230 0.193 0.000 0.559 143 D N 0.485 120.913 120.400 0.046 0.000 2.104 143 D HA -0.425 4.235 4.640 0.033 0.000 0.194 143 D C 1.573 177.885 176.300 0.020 0.000 0.994 143 D CA 4.339 58.360 54.000 0.034 0.000 0.830 143 D CB 0.119 40.943 40.800 0.039 0.000 0.959 143 D HN 0.588 8.987 8.370 0.049 0.000 0.452 144 E N -0.496 119.716 120.200 0.019 0.000 2.013 144 E HA -0.363 3.993 4.350 0.010 0.000 0.202 144 E C 2.225 178.820 176.600 -0.009 0.000 1.018 144 E CA 3.101 59.506 56.400 0.008 0.000 0.834 144 E CB -0.041 29.664 29.700 0.008 0.000 0.770 144 E HN -0.213 8.163 8.360 0.026 0.000 0.459 145 C N -0.528 118.757 119.300 -0.026 0.000 2.398 145 C HA -0.250 4.169 4.460 -0.069 0.000 0.276 145 C C 2.324 177.270 174.990 -0.073 0.000 1.222 145 C CA 3.776 62.748 59.018 -0.077 0.000 1.746 145 C CB -1.420 26.212 27.740 -0.180 0.000 2.039 145 C HN -0.556 7.667 8.230 -0.012 0.000 0.470 146 L N -0.397 120.793 121.223 -0.055 0.000 2.197 146 L HA -0.287 3.904 4.340 -0.249 0.000 0.215 146 L C 1.918 178.738 176.870 -0.083 0.000 1.095 146 L CA 3.454 58.215 54.840 -0.130 0.000 0.764 146 L CB -0.147 41.865 42.059 -0.079 0.000 0.897 146 L HN 0.420 8.641 8.230 -0.016 -0.001 0.436 147 K N -2.178 118.214 120.400 -0.014 0.000 2.062 147 K HA -0.332 4.016 4.320 0.047 0.000 0.205 147 K C 1.176 177.796 176.600 0.034 0.000 1.051 147 K CA 3.046 59.347 56.287 0.024 0.000 0.941 147 K CB -0.103 32.409 32.500 0.020 0.000 0.719 147 K HN -0.161 7.914 8.250 -0.015 0.167 0.440 148 A N -2.479 120.350 122.820 0.014 0.000 1.854 148 A HA -0.130 4.206 4.320 0.027 0.000 0.214 148 A C 2.228 179.844 177.584 0.054 0.000 1.192 148 A CA 2.711 54.762 52.037 0.023 0.000 0.611 148 A CB -0.639 18.362 19.000 0.003 0.000 0.832 148 A HN -0.401 7.660 8.150 -0.005 0.086 0.442 149 T N -2.510 112.075 114.554 0.051 0.000 2.720 149 T HA -0.249 4.183 4.350 0.136 0.000 0.268 149 T C 0.748 175.642 174.700 0.324 0.000 1.037 149 T CA 2.535 64.725 62.100 0.149 0.000 1.144 149 T CB 0.347 69.286 68.868 0.118 0.000 0.864 149 T HN 0.033 8.272 8.240 -0.003 0.000 0.444 150 H N 2.678 121.785 119.070 0.061 0.000 2.680 150 H HA 0.411 4.948 4.556 -0.032 0.000 0.260 150 H C -2.167 173.164 175.328 0.005 0.000 1.328 150 H CA -3.640 52.424 56.048 0.026 0.000 1.269 150 H CB 0.370 30.180 29.762 0.080 0.000 1.446 150 H HN -0.469 7.892 8.280 0.149 0.009 0.527 151 P HA -0.040 4.407 4.420 0.045 0.000 0.272 151 P C -0.322 176.988 177.300 0.016 0.000 1.240 151 P CA -0.829 62.294 63.100 0.039 0.000 0.791 151 P CB 0.790 32.499 31.700 0.015 0.000 0.978 152 N N 1.237 119.942 118.700 0.008 0.000 2.412 152 N HA -0.176 4.560 4.740 -0.007 0.000 0.258 152 N C 0.005 175.499 175.510 -0.026 0.000 1.236 152 N CA 1.270 54.315 53.050 -0.009 0.000 0.882 152 N CB 0.006 38.487 38.487 -0.010 0.000 1.066 152 N HN 0.261 8.648 8.380 0.011 0.000 0.465 153 K N 2.608 122.984 120.400 -0.040 0.000 2.954 153 K HA -0.079 4.216 4.320 -0.040 0.000 0.181 153 K C -1.082 175.481 176.600 -0.062 0.000 2.022 153 K CA 0.186 56.444 56.287 -0.048 0.000 1.440 153 K CB 0.689 33.155 32.500 -0.056 0.000 2.298 153 K HN 0.018 8.241 8.250 -0.045 0.000 0.597 154 K N -1.910 118.439 120.400 -0.084 0.000 1.383 154 K HA -0.211 4.050 4.320 -0.204 -0.064 0.667 154 K C -1.648 174.900 176.600 -0.085 0.000 2.564 154 K CA 0.299 56.506 56.287 -0.135 0.000 1.862 154 K CB -0.704 31.710 32.500 -0.144 0.000 2.791 154 K HN -0.068 8.137 8.250 -0.075 0.000 0.165 155 P HA -0.106 4.128 4.420 -0.310 0.000 0.226 155 P C -0.754 176.200 177.300 -0.577 0.000 1.153 155 P CA 1.484 64.421 63.100 -0.270 0.000 0.777 155 P CB 0.558 32.186 31.700 -0.120 0.000 0.794 156 F N -4.727 115.220 119.950 -0.005 0.000 2.617 156 F HA 0.205 4.743 4.527 0.018 0.000 0.357 156 F C -1.144 174.628 175.800 -0.046 0.000 1.315 156 F CA -0.804 57.198 58.000 0.002 0.000 1.055 156 F CB 0.430 39.444 39.000 0.023 0.000 1.308 156 F HN -0.717 7.571 8.300 0.055 0.044 0.506 157 T N -4.508 110.059 114.554 0.022 0.000 4.040 157 T HA -0.326 3.963 4.350 -0.103 0.000 0.341 157 T C 0.233 174.849 174.700 -0.139 0.000 0.758 157 T CA 0.943 62.975 62.100 -0.113 0.000 1.893 157 T CB -0.882 67.841 68.868 -0.241 0.000 1.886 157 T HN 0.110 8.414 8.240 -0.010 -0.070 0.833 158 G N -1.979 106.833 108.800 0.020 0.000 2.269 158 G HA2 -0.352 3.662 3.960 0.090 0.000 0.277 158 G HA3 -0.352 3.632 3.960 0.040 0.000 0.277 158 G C -1.221 173.787 174.900 0.179 0.000 1.008 158 G CA 0.396 45.538 45.100 0.070 0.000 0.774 158 G HN 0.233 8.536 8.290 0.070 0.029 0.511 159 H N -0.400 118.641 119.070 -0.048 0.000 2.489 159 H HA 0.103 4.607 4.556 -0.086 0.000 0.343 159 H C -0.908 174.388 175.328 -0.052 0.000 1.086 159 H CA -1.580 54.405 56.048 -0.104 0.000 1.198 159 H CB 2.276 31.830 29.762 -0.345 0.000 1.490 159 H HN 0.111 8.317 8.280 0.153 0.166 0.504 160 R N 4.371 124.873 120.500 0.003 0.000 2.573 160 R HA 0.265 4.531 4.340 -0.124 0.000 0.272 160 R C -1.480 174.797 176.300 -0.038 0.000 1.009 160 R CA -0.663 55.398 56.100 -0.065 0.000 1.059 160 R CB 1.761 32.011 30.300 -0.084 0.000 1.112 160 R HN -0.057 8.183 8.270 -0.049 0.000 0.517 161 L N -2.825 118.356 121.223 -0.069 0.000 2.357 161 L HA 0.425 4.862 4.340 -0.004 -0.099 0.244 161 L C -0.140 176.708 176.870 -0.036 0.000 1.115 161 L CA -0.967 53.858 54.840 -0.026 0.000 0.919 161 L CB 4.189 46.253 42.059 0.008 0.000 1.532 161 L HN 0.014 8.165 8.230 -0.132 0.000 0.416 162 I N 1.096 121.661 120.570 -0.008 0.000 2.313 162 I HA 0.035 4.208 4.170 0.005 0.000 0.286 162 I C -1.067 175.046 176.117 -0.007 0.000 1.091 162 I CA -0.922 60.382 61.300 0.006 0.000 1.216 162 I CB -0.547 37.478 38.000 0.041 0.000 1.434 162 I HN -0.205 8.006 8.210 0.002 0.000 0.487 163 E N 2.887 123.072 120.200 -0.025 0.000 2.313 163 E HA -0.342 3.986 4.350 -0.036 0.000 0.190 163 E C -2.365 174.228 176.600 -0.011 0.000 1.406 163 E CA -0.394 55.993 56.400 -0.022 0.000 0.668 163 E CB -0.636 29.060 29.700 -0.007 0.000 1.135 163 E HN 0.082 8.418 8.360 -0.040 0.000 0.375 164 P HA 0.085 4.528 4.420 0.039 0.000 0.288 164 P C -1.912 175.419 177.300 0.051 0.000 1.291 164 P CA -0.212 62.895 63.100 0.012 0.000 0.766 164 P CB 0.552 32.221 31.700 -0.050 0.000 1.242 165 I N -0.630 120.010 120.570 0.116 0.000 2.697 165 I HA 0.333 4.562 4.170 0.097 0.000 0.279 165 I C -1.591 174.642 176.117 0.194 0.000 1.171 165 I CA -3.867 57.518 61.300 0.142 0.000 1.135 165 I CB 0.895 38.995 38.000 0.167 0.000 1.445 165 I HN -0.064 8.235 8.210 0.148 0.000 0.541 166 P HA 0.243 4.845 4.420 0.302 0.000 0.275 166 P C -0.406 176.997 177.300 0.172 0.000 1.270 166 P CA -0.897 62.339 63.100 0.227 0.000 0.791 166 P CB 0.788 32.613 31.700 0.208 0.000 1.089 167 D N -2.635 117.846 120.400 0.135 0.000 2.221 167 D HA -0.209 4.492 4.640 0.102 0.000 0.204 167 D C 0.114 176.487 176.300 0.121 0.000 0.982 167 D CA 1.782 55.845 54.000 0.104 0.000 0.857 167 D CB -0.182 40.657 40.800 0.064 0.000 0.934 167 D HN 0.021 8.472 8.370 0.134 0.000 0.475 168 S N -1.641 114.124 115.700 0.108 0.000 2.465 168 S HA -0.105 4.415 4.470 0.084 0.000 0.280 168 S C -0.951 173.707 174.600 0.097 0.000 1.232 168 S CA 1.004 59.255 58.200 0.085 0.000 1.066 168 S CB 0.181 63.409 63.200 0.047 0.000 0.929 168 S HN -0.456 7.880 8.310 0.106 0.037 0.494 169 H N 6.551 125.638 119.070 0.029 0.000 3.017 169 H HA 0.230 4.803 4.556 0.028 0.000 0.340 169 H C -1.451 173.889 175.328 0.020 0.000 1.014 169 H CA -0.015 56.049 56.048 0.026 0.000 1.341 169 H CB 1.415 31.193 29.762 0.026 0.000 1.739 169 H HN 0.393 8.763 8.280 0.150 0.000 0.506 170 I N 4.859 125.468 120.570 0.065 0.000 4.147 170 I HA 0.162 4.392 4.170 0.100 0.000 0.278 170 I C 0.906 177.060 176.117 0.062 0.000 1.133 170 I CA 0.531 61.873 61.300 0.070 0.000 1.317 170 I CB 1.860 39.876 38.000 0.027 0.000 1.688 170 I HN 0.557 8.709 8.210 -0.096 0.000 0.432 171 R N 0.058 120.558 120.500 0.001 0.000 5.102 171 R HA 0.261 4.627 4.340 0.043 0.000 0.103 171 R C 0.124 176.403 176.300 -0.035 0.000 0.765 171 R CA 0.817 56.921 56.100 0.007 0.000 0.959 171 R CB 1.237 31.539 30.300 0.004 0.000 1.436 171 R HN 0.112 8.352 8.270 -0.050 0.000 0.396 172 G N -0.844 107.921 108.800 -0.057 0.000 2.857 172 G HA2 0.329 4.256 3.960 -0.055 0.000 0.217 172 G HA3 0.329 4.265 3.960 -0.040 0.000 0.217 172 G C -2.225 172.609 174.900 -0.110 0.000 1.357 172 G CA -0.840 44.220 45.100 -0.066 0.000 1.033 172 G HN -0.365 7.897 8.290 -0.046 0.000 0.571 173 L N -1.567 119.613 121.223 -0.072 0.000 2.371 173 L HA 0.351 4.633 4.340 -0.097 0.000 0.262 173 L C -1.437 175.412 176.870 -0.035 0.000 1.006 173 L CA -0.839 53.959 54.840 -0.071 0.000 0.818 173 L CB 2.931 44.954 42.059 -0.060 0.000 1.354 173 L HN 0.158 8.361 8.230 -0.045 0.000 0.415 174 M N -0.640 118.942 119.600 -0.030 0.000 2.706 174 M HA 0.267 4.745 4.480 -0.003 0.000 0.304 174 M C -1.100 175.196 176.300 -0.007 0.000 1.217 174 M CA -0.780 54.513 55.300 -0.011 0.000 0.922 174 M CB 3.483 36.078 32.600 -0.009 0.000 1.637 174 M HN -0.092 8.175 8.290 -0.039 0.000 0.492 175 C N -1.119 118.192 119.300 0.019 0.000 2.560 175 C HA 0.017 4.484 4.460 0.013 0.000 0.334 175 C C 1.618 176.580 174.990 -0.048 0.000 1.404 175 C CA 0.818 59.850 59.018 0.024 0.000 2.410 175 C CB 0.208 28.041 27.740 0.154 0.000 2.268 175 C HN 0.508 8.764 8.230 0.042 0.000 0.673 176 L N 1.658 122.824 121.223 -0.095 0.000 1.955 176 L HA -0.193 4.069 4.340 -0.130 0.000 0.213 176 L C 0.387 177.138 176.870 -0.199 0.000 1.072 176 L CA 2.764 57.513 54.840 -0.151 0.000 0.755 176 L CB 0.619 42.584 42.059 -0.157 0.000 0.888 176 L HN 0.512 8.706 8.230 -0.059 0.000 0.432 177 E N -4.067 115.910 120.200 -0.373 0.000 4.044 177 E HA 0.072 4.305 4.350 -0.194 0.000 0.216 177 E C -1.660 174.667 176.600 -0.455 0.000 1.104 177 E CA -0.290 55.898 56.400 -0.354 0.000 1.383 177 E CB -0.747 28.767 29.700 -0.309 0.000 1.195 177 E HN -0.031 7.998 8.360 -0.553 0.000 0.442 178 H N -0.214 118.843 119.070 -0.021 0.000 2.607 178 H HA 0.284 4.831 4.556 -0.016 0.000 0.248 178 H C -0.119 175.198 175.328 -0.018 0.000 1.355 178 H CA -0.747 55.290 56.048 -0.019 0.000 1.524 178 H CB 1.103 30.852 29.762 -0.021 0.000 1.563 178 H HN -0.336 7.880 8.280 -0.107 0.000 0.509 179 E N 1.749 121.996 120.200 0.079 0.000 2.158 179 E HA -0.229 4.141 4.350 0.034 0.000 0.191 179 E C 0.156 176.779 176.600 0.039 0.000 0.982 179 E CA 1.688 58.113 56.400 0.041 0.000 0.823 179 E CB -0.100 29.612 29.700 0.020 0.000 0.766 179 E HN 0.109 8.509 8.360 0.066 0.000 0.468 180 D N -1.193 119.234 120.400 0.045 0.000 2.264 180 D HA -0.243 4.408 4.640 0.017 0.000 0.208 180 D C -0.675 175.633 176.300 0.014 0.000 0.966 180 D CA 1.776 55.791 54.000 0.025 0.000 0.864 180 D CB 0.070 40.884 40.800 0.023 0.000 0.933 180 D HN 0.025 8.433 8.370 0.063 0.000 0.499 181 E N -1.314 118.900 120.200 0.023 0.000 2.216 181 E HA 0.086 4.429 4.350 -0.012 0.000 0.260 181 E C -1.282 175.326 176.600 0.013 0.000 0.880 181 E CA -1.105 55.291 56.400 -0.006 0.000 0.765 181 E CB 1.525 31.187 29.700 -0.063 0.000 1.174 181 E HN -0.203 8.056 8.360 0.059 0.137 0.417 182 K N 3.432 123.834 120.400 0.002 0.000 2.117 182 K HA 0.008 4.338 4.320 0.017 0.000 0.240 182 K C -0.130 176.468 176.600 -0.004 0.000 1.031 182 K CA -0.522 55.768 56.287 0.005 0.000 0.909 182 K CB 1.441 33.940 32.500 -0.001 0.000 1.097 182 K HN 0.247 8.494 8.250 -0.005 0.000 0.492 183 V N -2.723 117.190 119.914 -0.002 0.000 2.470 183 V HA -0.124 4.056 4.120 -0.018 -0.072 0.276 183 V C -0.923 175.168 176.094 -0.005 0.000 1.040 183 V CA 0.843 63.138 62.300 -0.008 0.000 1.008 183 V CB 0.025 31.847 31.823 -0.002 0.000 0.990 183 V HN 0.023 8.214 8.190 0.000 0.000 0.477 184 N N 4.510 123.204 118.700 -0.010 0.000 2.307 184 N HA 0.197 4.939 4.740 0.003 0.000 0.248 184 N C -0.954 174.561 175.510 0.007 0.000 1.322 184 N CA -0.702 52.347 53.050 -0.002 0.000 0.861 184 N CB 1.182 39.663 38.487 -0.009 0.000 1.303 184 N HN -0.248 8.118 8.380 -0.022 0.000 0.498 185 M N -2.479 117.129 119.600 0.012 0.000 2.704 185 M HA 0.359 4.868 4.480 0.049 0.000 0.284 185 M C -2.388 173.971 176.300 0.099 0.000 1.275 185 M CA -0.379 54.940 55.300 0.033 0.000 0.811 185 M CB 5.750 38.340 32.600 -0.016 0.000 1.741 185 M HN -0.070 8.221 8.290 0.002 0.000 0.458 186 Y N 0.613 120.888 120.300 -0.043 0.000 2.421 186 Y HA 0.338 4.992 4.550 -0.045 -0.131 0.339 186 Y C -2.682 173.203 175.900 -0.025 0.000 0.996 186 Y CA -0.494 57.585 58.100 -0.036 0.000 1.046 186 Y CB 2.994 41.441 38.460 -0.022 0.000 1.226 186 Y HN 0.141 8.501 8.280 0.134 0.000 0.445 187 C N 7.555 126.469 119.300 -0.643 0.000 2.355 187 C HA 0.278 4.607 4.460 -0.218 0.000 0.332 187 C C -0.465 174.109 174.990 -0.694 0.000 1.255 187 C CA -2.016 56.736 59.018 -0.444 0.000 1.792 187 C CB 1.525 29.161 27.740 -0.173 0.000 2.300 187 C HN 0.838 8.591 8.230 -0.795 0.000 0.515 188 V N 6.943 126.646 119.914 -0.352 0.000 2.331 188 V HA -0.172 3.819 4.120 -0.216 0.000 0.242 188 V C 1.478 177.434 176.094 -0.229 0.000 1.034 188 V CA 3.148 65.315 62.300 -0.221 0.000 1.027 188 V CB 0.599 32.384 31.823 -0.062 0.000 0.667 188 V HN -0.036 8.020 8.190 -0.223 0.000 0.457 189 T N -0.866 113.512 114.554 -0.293 0.000 2.778 189 T HA -0.318 3.903 4.350 -0.215 0.000 0.269 189 T C 0.531 175.053 174.700 -0.296 0.000 1.050 189 T CA 3.454 65.359 62.100 -0.325 0.000 1.137 189 T CB -0.282 68.253 68.868 -0.556 0.000 0.860 189 T HN 0.093 8.146 8.240 -0.313 0.000 0.468 190 D N -4.195 116.020 120.400 -0.307 0.000 2.388 190 D HA 0.104 4.626 4.640 -0.197 0.000 0.208 190 D C -0.754 175.432 176.300 -0.190 0.000 1.035 190 D CA 0.204 54.076 54.000 -0.214 0.000 0.875 190 D CB 1.470 42.190 40.800 -0.133 0.000 0.984 190 D HN -0.758 7.367 8.370 -0.358 0.031 0.508 191 D N -2.472 117.758 120.400 -0.282 0.000 2.870 191 D HA -0.430 4.097 4.640 -0.291 -0.062 0.228 191 D C -1.699 174.516 176.300 -0.141 0.000 1.147 191 D CA 1.711 55.593 54.000 -0.198 0.000 0.757 191 D CB -0.824 39.977 40.800 0.002 0.000 1.091 191 D HN -0.152 7.795 8.370 -0.364 0.204 0.429 192 Q N -4.351 115.243 119.800 -0.343 0.000 2.668 192 Q HA 0.311 4.719 4.340 0.114 0.000 0.298 192 Q C -1.850 174.077 176.000 -0.121 0.000 1.071 192 Q CA -1.225 54.525 55.803 -0.088 0.000 0.789 192 Q CB 4.728 33.439 28.738 -0.045 0.000 1.497 192 Q HN -0.706 7.239 8.270 -0.506 0.021 0.460 193 L N -0.932 120.331 121.223 0.067 0.000 2.334 193 L HA 0.325 4.886 4.340 0.166 -0.121 0.277 193 L C -0.278 176.571 176.870 -0.036 0.000 1.075 193 L CA -0.207 54.685 54.840 0.088 0.000 0.804 193 L CB 1.012 43.141 42.059 0.116 0.000 1.174 193 L HN 0.410 8.686 8.230 0.077 0.000 0.438 194 I N -6.171 114.352 120.570 -0.078 0.000 3.343 194 I HA 0.594 4.691 4.170 -0.121 0.000 0.315 194 I C -1.989 174.067 176.117 -0.102 0.000 1.153 194 I CA -2.943 58.261 61.300 -0.159 0.000 0.952 194 I CB 3.707 41.453 38.000 -0.423 0.000 1.287 194 I HN 0.428 8.490 8.210 -0.033 0.129 0.472 195 C N -3.373 115.861 119.300 -0.110 0.000 2.454 195 C HA 0.507 5.015 4.460 -0.058 -0.084 0.336 195 C C 1.461 176.389 174.990 -0.103 0.000 1.189 195 C CA -2.625 56.345 59.018 -0.081 0.000 1.877 195 C CB 2.277 29.980 27.740 -0.063 0.000 2.348 195 C HN 0.521 8.671 8.230 -0.133 0.000 0.508 196 A N 3.532 126.304 122.820 -0.079 0.000 2.024 196 A HA -0.287 3.999 4.320 -0.057 0.000 0.220 196 A C 1.213 178.743 177.584 -0.089 0.000 1.164 196 A CA 3.011 55.007 52.037 -0.069 0.000 0.643 196 A CB -0.564 18.406 19.000 -0.050 0.000 0.806 196 A HN 0.641 8.887 8.150 -0.065 -0.135 0.451 197 L N -3.595 117.545 121.223 -0.139 0.000 2.275 197 L HA -0.212 4.044 4.340 -0.140 0.000 0.215 197 L C 1.517 178.281 176.870 -0.178 0.000 1.119 197 L CA 2.796 57.519 54.840 -0.195 0.000 0.790 197 L CB -0.132 41.721 42.059 -0.343 0.000 0.919 197 L HN -0.354 7.962 8.230 -0.145 -0.173 0.443 198 C N -0.943 118.279 119.300 -0.130 0.000 2.492 198 C HA -0.224 4.248 4.460 0.020 0.000 0.279 198 C C 1.654 176.677 174.990 0.055 0.000 1.335 198 C CA 3.420 62.434 59.018 -0.007 0.000 1.734 198 C CB -1.462 26.273 27.740 -0.009 0.000 2.027 198 C HN 0.274 8.251 8.230 -0.138 0.170 0.496 199 K N -0.478 119.922 120.400 0.001 0.000 2.217 199 K HA -0.257 4.028 4.320 0.107 0.100 0.202 199 K C 1.721 178.325 176.600 0.007 0.000 1.051 199 K CA 2.962 59.271 56.287 0.036 0.000 0.952 199 K CB -0.136 32.372 32.500 0.013 0.000 0.736 199 K HN -0.672 7.462 8.250 -0.054 0.084 0.453 200 L N -1.137 120.074 121.223 -0.020 0.000 2.049 200 L HA -0.254 4.075 4.340 -0.019 0.000 0.203 200 L C 1.202 178.058 176.870 -0.024 0.000 1.074 200 L CA 2.990 57.814 54.840 -0.026 0.000 0.749 200 L CB 0.158 42.192 42.059 -0.042 0.000 0.907 200 L HN -0.459 7.620 8.230 -0.037 0.129 0.439 201 V N -4.416 115.482 119.914 -0.026 0.000 2.380 201 V HA -0.374 3.734 4.120 -0.020 0.000 0.251 201 V C 1.287 177.369 176.094 -0.020 0.000 1.063 201 V CA 2.244 64.534 62.300 -0.018 0.000 1.055 201 V CB 0.065 31.886 31.823 -0.003 0.000 0.657 201 V HN -0.544 7.624 8.190 -0.036 0.000 0.455 202 G N -4.739 104.049 108.800 -0.021 0.000 2.551 202 G HA2 -0.261 3.669 3.960 -0.049 0.000 0.186 202 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.186 202 G C 1.506 176.345 174.900 -0.102 0.000 1.002 202 G CA -0.217 44.852 45.100 -0.052 0.000 0.723 202 G HN -0.616 7.661 8.290 -0.004 0.011 0.481 203 R N 1.266 121.727 120.500 -0.066 0.000 2.139 203 R HA -0.275 3.928 4.340 -0.229 0.000 0.243 203 R C 0.236 176.243 176.300 -0.488 0.000 1.145 203 R CA 2.327 58.327 56.100 -0.167 0.000 0.976 203 R CB 0.201 30.532 30.300 0.051 0.000 0.866 203 R HN -0.035 8.231 8.270 -0.007 0.000 0.449 204 H N -5.103 113.843 119.070 -0.207 0.000 2.767 204 H HA 0.311 4.490 4.556 -0.628 0.000 0.235 204 H C -1.221 174.038 175.328 -0.115 0.000 1.256 204 H CA -1.116 54.793 56.048 -0.232 0.000 0.957 204 H CB 0.458 30.215 29.762 -0.008 0.000 2.117 204 H HN -0.694 7.596 8.280 0.064 0.029 0.602 205 R N -0.620 119.840 120.500 -0.068 0.000 2.057 205 R HA -0.164 4.181 4.340 0.008 0.000 0.229 205 R C 0.835 177.131 176.300 -0.007 0.000 1.136 205 R CA 2.859 58.944 56.100 -0.025 0.000 0.952 205 R CB 0.608 30.881 30.300 -0.045 0.000 0.848 205 R HN -0.463 7.614 8.270 -0.150 0.103 0.430 206 D N -3.874 116.500 120.400 -0.043 0.000 2.349 206 D HA 0.015 4.666 4.640 0.019 0.000 0.224 206 D C -0.918 175.449 176.300 0.111 0.000 1.029 206 D CA 0.706 54.713 54.000 0.012 0.000 0.879 206 D CB 0.431 41.224 40.800 -0.011 0.000 0.906 206 D HN 0.066 8.366 8.370 -0.116 0.000 0.528 207 H N -1.176 117.891 119.070 -0.006 0.000 2.683 207 H HA -0.035 4.509 4.556 -0.019 0.000 0.339 207 H C -0.487 174.849 175.328 0.013 0.000 1.081 207 H CA -0.231 55.819 56.048 0.003 0.000 1.432 207 H CB 0.696 30.486 29.762 0.046 0.000 1.462 207 H HN -0.526 7.682 8.280 0.080 0.120 0.557 208 Q N 5.432 125.281 119.800 0.082 0.000 2.381 208 Q HA 0.002 4.374 4.340 0.054 0.000 0.243 208 Q C -1.213 174.806 176.000 0.030 0.000 1.154 208 Q CA 0.172 56.000 55.803 0.041 0.000 0.899 208 Q CB -0.526 28.220 28.738 0.013 0.000 1.396 208 Q HN 0.558 8.844 8.270 0.026 0.000 0.485 209 V N 0.503 120.449 119.914 0.053 0.000 3.234 209 V HA 0.964 5.214 4.120 0.036 -0.108 0.317 209 V C -1.264 174.870 176.094 0.068 0.000 1.147 209 V CA -3.137 59.194 62.300 0.051 0.000 1.037 209 V CB 2.834 34.684 31.823 0.044 0.000 1.148 209 V HN -0.571 7.656 8.190 0.062 0.000 0.455 210 A N 0.310 123.186 122.820 0.093 0.000 2.375 210 A HA 0.450 4.803 4.320 0.055 0.000 0.295 210 A C -1.723 175.898 177.584 0.062 0.000 1.066 210 A CA -0.314 51.769 52.037 0.077 0.000 0.722 210 A CB 1.590 20.644 19.000 0.090 0.000 1.206 210 A HN -0.078 8.143 8.150 0.119 0.000 0.435 211 A N 2.115 124.957 122.820 0.037 0.000 2.387 211 A HA 0.363 4.700 4.320 0.027 0.000 0.303 211 A C -0.561 177.031 177.584 0.014 0.000 1.145 211 A CA -0.958 51.093 52.037 0.024 0.000 0.801 211 A CB 1.085 20.095 19.000 0.016 0.000 1.342 211 A HN -0.001 8.169 8.150 0.032 0.000 0.440 212 L N -0.836 120.392 121.223 0.008 0.000 2.472 212 L HA -0.096 4.245 4.340 0.003 0.000 0.273 212 L C -0.275 176.597 176.870 0.003 0.000 1.254 212 L CA 0.702 55.544 54.840 0.003 0.000 0.823 212 L CB 0.980 43.039 42.059 -0.000 0.000 1.096 212 L HN 0.294 8.528 8.230 0.007 0.000 0.521 213 S N 0.105 115.806 115.700 0.002 0.000 2.575 213 S HA 0.222 4.693 4.470 0.002 0.000 0.278 213 S C -1.644 172.956 174.600 0.000 0.000 1.139 213 S CA -0.792 57.409 58.200 0.002 0.000 0.954 213 S CB 1.494 64.696 63.200 0.003 0.000 1.054 213 S HN -0.024 8.286 8.310 0.001 0.000 0.483 214 E N 0.000 120.200 120.200 -0.000 0.000 2.725 214 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 214 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 8.360 8.360 0.000 0.000 0.440