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 2kub_1_A DATA FIRST_RESID 128 DATA SEQUENCE ENLDKMISEA EVLNDMAARK LITLDAEQQL ELMKSLVATQ SQLEATKNLI DATA SEQUENCE GDPNATVADL QIAYTTLGNN TQALGNELIK L 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 128 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 128 E C 0.000 176.579 176.600 -0.035 0.000 1.382 128 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 128 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 129 N N 2.059 120.724 118.700 -0.058 0.000 2.244 129 N HA -0.162 4.556 4.740 -0.037 0.000 0.183 129 N C 1.559 177.036 175.510 -0.055 0.000 1.016 129 N CA 2.280 55.291 53.050 -0.065 0.000 0.866 129 N CB -0.486 37.930 38.487 -0.117 0.000 0.980 129 N HN 0.235 8.573 8.380 -0.069 0.000 0.430 130 L N -1.389 119.795 121.223 -0.066 0.000 2.240 130 L HA -0.185 4.157 4.340 0.003 0.000 0.211 130 L C 1.865 178.741 176.870 0.011 0.000 1.106 130 L CA 2.639 57.465 54.840 -0.023 0.000 0.793 130 L CB -0.689 41.349 42.059 -0.035 0.000 0.927 130 L HN -0.217 7.938 8.230 -0.078 0.028 0.446 131 D N -1.434 118.965 120.400 -0.002 0.000 2.178 131 D HA -0.336 4.309 4.640 0.009 0.000 0.201 131 D C 1.622 177.930 176.300 0.014 0.000 0.980 131 D CA 4.032 58.036 54.000 0.006 0.000 0.842 131 D CB -0.310 40.489 40.800 -0.001 0.000 0.948 131 D HN 0.417 8.664 8.370 -0.015 0.114 0.472 132 K N -1.625 118.784 120.400 0.015 0.000 2.044 132 K HA -0.141 4.190 4.320 0.018 0.000 0.204 132 K C 2.454 179.078 176.600 0.040 0.000 1.049 132 K CA 2.711 59.011 56.287 0.023 0.000 0.945 132 K CB 0.180 32.692 32.500 0.020 0.000 0.724 132 K HN -0.911 7.221 8.250 0.007 0.122 0.440 133 M N -0.656 118.981 119.600 0.063 0.000 2.086 133 M HA -0.283 4.253 4.480 0.094 0.000 0.261 133 M C 2.589 178.933 176.300 0.074 0.000 1.067 133 M CA 2.369 57.730 55.300 0.101 0.000 1.116 133 M CB -0.681 32.043 32.600 0.206 0.000 1.348 133 M HN -0.359 7.902 8.290 0.054 0.062 0.407 134 I N -0.468 120.139 120.570 0.062 0.000 2.226 134 I HA -0.393 3.807 4.170 0.050 0.000 0.245 134 I C 1.366 177.502 176.117 0.030 0.000 1.100 134 I CA 3.034 64.361 61.300 0.045 0.000 1.374 134 I CB -0.111 37.911 38.000 0.037 0.000 1.057 134 I HN 0.665 8.794 8.210 0.058 0.116 0.413 135 S N 0.059 115.774 115.700 0.026 0.000 2.406 135 S HA -0.259 4.446 4.470 0.016 -0.225 0.228 135 S C 2.332 176.943 174.600 0.018 0.000 1.020 135 S CA 3.079 61.290 58.200 0.018 0.000 0.965 135 S CB -0.217 62.992 63.200 0.015 0.000 0.798 135 S HN -0.680 7.646 8.310 0.028 0.000 0.488 136 E N 3.175 123.389 120.200 0.023 0.000 2.110 136 E HA -0.311 4.049 4.350 0.017 0.000 0.193 136 E C 1.797 178.407 176.600 0.017 0.000 0.988 136 E CA 3.049 59.462 56.400 0.021 0.000 0.804 136 E CB -0.125 29.593 29.700 0.029 0.000 0.745 136 E HN 0.232 8.503 8.360 0.029 0.106 0.458 137 A N -1.020 121.812 122.820 0.020 0.000 2.014 137 A HA -0.272 4.053 4.320 0.007 0.000 0.218 137 A C 2.157 179.747 177.584 0.009 0.000 1.163 137 A CA 3.112 55.157 52.037 0.012 0.000 0.652 137 A CB -0.564 18.445 19.000 0.014 0.000 0.808 137 A HN 0.243 8.307 8.150 0.028 0.102 0.449 138 E N -0.360 119.847 120.200 0.012 0.000 2.153 138 E HA -0.335 4.020 4.350 0.008 0.000 0.194 138 E C 2.506 179.110 176.600 0.007 0.000 0.988 138 E CA 2.980 59.386 56.400 0.009 0.000 0.811 138 E CB -0.201 29.505 29.700 0.010 0.000 0.746 138 E HN -0.043 8.135 8.360 0.016 0.191 0.466 139 V N 0.513 120.432 119.914 0.008 0.000 2.307 139 V HA -0.407 3.716 4.120 0.005 0.000 0.245 139 V C 1.507 177.603 176.094 0.004 0.000 1.045 139 V CA 3.739 66.043 62.300 0.006 0.000 1.024 139 V CB -0.818 31.010 31.823 0.007 0.000 0.651 139 V HN 0.299 8.289 8.190 0.010 0.207 0.449 140 L N -0.155 121.070 121.223 0.004 0.000 2.013 140 L HA -0.422 3.918 4.340 0.000 0.000 0.212 140 L C 2.315 179.185 176.870 -0.000 0.000 1.073 140 L CA 3.644 58.484 54.840 0.001 0.000 0.753 140 L CB -1.681 40.377 42.059 -0.001 0.000 0.890 140 L HN 0.494 8.617 8.230 0.005 0.110 0.432 141 N N -0.173 118.527 118.700 0.001 0.000 2.084 141 N HA -0.449 4.291 4.740 -0.001 0.000 0.190 141 N C 1.403 176.913 175.510 0.001 0.000 1.030 141 N CA 3.989 57.039 53.050 0.001 0.000 0.849 141 N CB -0.020 38.468 38.487 0.002 0.000 1.012 141 N HN 0.201 8.469 8.380 0.002 0.113 0.423 142 D N 1.002 121.404 120.400 0.002 0.000 2.092 142 D HA -0.287 4.354 4.640 0.002 0.000 0.193 142 D C 2.258 178.559 176.300 0.001 0.000 0.994 142 D CA 3.532 57.533 54.000 0.002 0.000 0.828 142 D CB 0.220 41.022 40.800 0.003 0.000 0.963 142 D HN -0.054 8.144 8.370 0.003 0.174 0.450 143 M N -1.298 118.302 119.600 0.001 0.000 2.175 143 M HA -0.346 4.135 4.480 0.001 0.000 0.264 143 M C 2.233 178.533 176.300 -0.000 0.000 1.063 143 M CA 3.626 58.926 55.300 0.000 0.000 1.119 143 M CB 0.062 32.663 32.600 0.001 0.000 1.377 143 M HN 0.305 8.486 8.290 0.001 0.109 0.415 144 A N -0.999 121.820 122.820 -0.001 0.000 1.930 144 A HA -0.356 3.963 4.320 -0.002 0.000 0.217 144 A C 1.376 178.959 177.584 -0.001 0.000 1.175 144 A CA 2.907 54.943 52.037 -0.002 0.000 0.627 144 A CB -0.936 18.062 19.000 -0.003 0.000 0.815 144 A HN 0.342 8.482 8.150 -0.001 0.010 0.443 145 A N -1.105 121.715 122.820 -0.001 0.000 1.902 145 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 145 A C 2.104 179.688 177.584 -0.000 0.000 1.181 145 A CA 3.166 55.203 52.037 -0.000 0.000 0.623 145 A CB -0.782 18.218 19.000 0.000 0.000 0.818 145 A HN 0.250 8.320 8.150 -0.000 0.079 0.443 146 R N -2.560 117.940 120.500 -0.000 0.000 2.081 146 R HA -0.302 4.038 4.340 0.000 0.000 0.235 146 R C 2.747 179.047 176.300 -0.000 0.000 1.131 146 R CA 2.215 58.315 56.100 -0.000 0.000 0.960 146 R CB -0.592 29.708 30.300 0.000 0.000 0.856 146 R HN 0.073 8.268 8.270 0.000 0.075 0.436 147 K N 0.059 120.458 120.400 -0.001 0.000 2.062 147 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 147 K C 2.888 179.488 176.600 -0.001 0.000 1.051 147 K CA 2.687 58.974 56.287 -0.001 0.000 0.941 147 K CB -0.178 32.321 32.500 -0.001 0.000 0.719 147 K HN -0.145 7.927 8.250 -0.001 0.178 0.440 148 L N -0.796 120.427 121.223 -0.001 0.000 1.990 148 L HA -0.346 3.993 4.340 -0.002 0.000 0.213 148 L C 2.437 179.307 176.870 -0.001 0.000 1.072 148 L CA 3.927 58.766 54.840 -0.001 0.000 0.755 148 L CB -0.022 42.036 42.059 -0.001 0.000 0.889 148 L HN 0.222 8.265 8.230 -0.001 0.186 0.432 149 I N -9.178 111.392 120.570 -0.001 0.000 2.756 149 I HA -0.193 3.976 4.170 -0.001 0.000 0.262 149 I C 0.652 176.769 176.117 -0.001 0.000 1.225 149 I CA 2.064 63.364 61.300 -0.001 0.000 1.472 149 I CB -0.191 37.809 38.000 -0.000 0.000 1.094 149 I HN -0.437 7.773 8.210 -0.001 0.000 0.454 150 T N -4.089 110.464 114.554 -0.001 0.000 3.037 150 T HA -0.043 4.307 4.350 -0.001 0.000 0.251 150 T C 0.625 175.325 174.700 -0.001 0.000 1.079 150 T CA 0.047 62.146 62.100 -0.001 0.000 1.067 150 T CB 1.615 70.482 68.868 -0.001 0.000 0.948 150 T HN -0.597 7.465 8.240 -0.001 0.177 0.496 151 L N 2.060 123.282 121.223 -0.001 0.000 2.439 151 L HA -0.021 4.319 4.340 -0.001 0.000 0.261 151 L C -0.291 176.578 176.870 -0.001 0.000 1.153 151 L CA -0.040 54.799 54.840 -0.001 0.000 0.808 151 L CB 0.724 42.782 42.059 -0.001 0.000 1.126 151 L HN -0.592 7.514 8.230 -0.001 0.124 0.460 152 D N 0.040 120.439 120.400 -0.001 0.000 2.371 152 D HA -0.102 4.537 4.640 -0.001 0.000 0.242 152 D C 0.958 177.257 176.300 -0.001 0.000 1.218 152 D CA 0.612 54.611 54.000 -0.001 0.000 0.945 152 D CB 1.015 41.815 40.800 -0.001 0.000 1.137 152 D HN -0.183 8.186 8.370 -0.001 0.000 0.464 153 A N 1.041 123.860 122.820 -0.001 0.000 1.851 153 A HA -0.324 3.995 4.320 -0.001 0.000 0.216 153 A C 1.852 179.435 177.584 -0.002 0.000 1.195 153 A CA 3.659 55.695 52.037 -0.001 0.000 0.622 153 A CB -0.416 18.583 19.000 -0.001 0.000 0.831 153 A HN 0.386 8.535 8.150 -0.001 0.000 0.444 154 E N -1.807 118.392 120.200 -0.002 0.000 2.097 154 E HA -0.340 4.009 4.350 -0.002 0.000 0.196 154 E C 2.412 179.011 176.600 -0.002 0.000 1.000 154 E CA 3.278 59.677 56.400 -0.002 0.000 0.804 154 E CB -0.610 29.089 29.700 -0.002 0.000 0.740 154 E HN 0.435 8.795 8.360 -0.001 0.000 0.454 155 Q N -1.724 118.075 119.800 -0.002 0.000 2.123 155 Q HA -0.278 4.060 4.340 -0.003 0.000 0.199 155 Q C 2.664 178.663 176.000 -0.002 0.000 0.966 155 Q CA 2.761 58.563 55.803 -0.002 0.000 0.845 155 Q CB -0.100 28.637 28.738 -0.002 0.000 0.907 155 Q HN -0.388 7.864 8.270 -0.002 0.017 0.439 156 Q N 1.095 120.894 119.800 -0.002 0.000 2.119 156 Q HA -0.319 4.020 4.340 -0.002 0.000 0.201 156 Q C 2.527 178.526 176.000 -0.002 0.000 0.972 156 Q CA 3.495 59.297 55.803 -0.002 0.000 0.847 156 Q CB -0.002 28.735 28.738 -0.002 0.000 0.903 156 Q HN 0.051 8.209 8.270 -0.002 0.111 0.433 157 L N -1.387 119.834 121.223 -0.002 0.000 2.027 157 L HA -0.319 4.020 4.340 -0.002 0.000 0.206 157 L C 2.315 179.184 176.870 -0.003 0.000 1.074 157 L CA 3.114 57.953 54.840 -0.002 0.000 0.745 157 L CB -0.233 41.825 42.059 -0.002 0.000 0.898 157 L HN 0.355 8.475 8.230 -0.002 0.109 0.433 158 E N -0.336 119.862 120.200 -0.003 0.000 2.051 158 E HA -0.374 3.973 4.350 -0.004 0.000 0.192 158 E C 2.804 179.401 176.600 -0.004 0.000 0.991 158 E CA 3.298 59.696 56.400 -0.004 0.000 0.799 158 E CB -0.117 29.581 29.700 -0.004 0.000 0.748 158 E HN -0.405 7.953 8.360 -0.003 0.000 0.449 159 L N -1.598 119.623 121.223 -0.004 0.000 2.275 159 L HA -0.134 4.203 4.340 -0.005 0.000 0.215 159 L C 2.237 179.105 176.870 -0.004 0.000 1.119 159 L CA 2.725 57.562 54.840 -0.004 0.000 0.790 159 L CB -0.392 41.664 42.059 -0.004 0.000 0.919 159 L HN 0.010 8.238 8.230 -0.004 0.000 0.443 160 M N 0.803 120.401 119.600 -0.003 0.000 2.086 160 M HA -0.522 3.957 4.480 -0.003 0.000 0.261 160 M C 1.655 177.953 176.300 -0.004 0.000 1.067 160 M CA 4.434 59.732 55.300 -0.003 0.000 1.116 160 M CB -0.454 32.145 32.600 -0.002 0.000 1.348 160 M HN 0.264 8.336 8.290 -0.003 0.215 0.407 161 K N -0.426 119.971 120.400 -0.004 0.000 2.032 161 K HA -0.355 3.963 4.320 -0.004 0.000 0.209 161 K C 2.606 179.203 176.600 -0.006 0.000 1.048 161 K CA 3.261 59.545 56.287 -0.004 0.000 0.927 161 K CB -0.698 31.800 32.500 -0.005 0.000 0.712 161 K HN 0.286 8.458 8.250 -0.004 0.075 0.441 162 S N 0.391 116.087 115.700 -0.007 0.000 2.370 162 S HA -0.276 4.189 4.470 -0.010 0.000 0.226 162 S C 2.313 176.908 174.600 -0.008 0.000 1.033 162 S CA 3.217 61.412 58.200 -0.008 0.000 1.011 162 S CB -0.428 62.767 63.200 -0.009 0.000 0.852 162 S HN -0.405 7.901 8.310 -0.006 0.000 0.457 163 L N 3.381 124.600 121.223 -0.006 0.000 2.042 163 L HA -0.355 3.982 4.340 -0.006 0.000 0.210 163 L C 1.169 178.036 176.870 -0.004 0.000 1.076 163 L CA 2.979 57.816 54.840 -0.005 0.000 0.749 163 L CB -0.377 41.680 42.059 -0.004 0.000 0.893 163 L HN 0.407 8.456 8.230 -0.006 0.177 0.432 164 V N -0.608 119.304 119.914 -0.004 0.000 2.287 164 V HA -0.692 3.426 4.120 -0.002 0.000 0.248 164 V C 1.637 177.729 176.094 -0.004 0.000 1.053 164 V CA 4.829 67.126 62.300 -0.003 0.000 1.027 164 V CB -0.549 31.272 31.823 -0.003 0.000 0.646 164 V HN 0.475 8.474 8.190 -0.004 0.188 0.447 165 A N -1.185 121.631 122.820 -0.006 0.000 1.883 165 A HA -0.349 3.967 4.320 -0.007 0.000 0.217 165 A C 1.844 179.423 177.584 -0.009 0.000 1.186 165 A CA 3.654 55.686 52.037 -0.008 0.000 0.624 165 A CB -0.895 18.099 19.000 -0.011 0.000 0.822 165 A HN 0.421 8.567 8.150 -0.006 0.000 0.444 166 T N 1.684 116.232 114.554 -0.010 0.000 2.652 166 T HA -0.478 3.863 4.350 -0.015 0.000 0.267 166 T C 2.158 176.855 174.700 -0.005 0.000 1.039 166 T CA 5.721 67.815 62.100 -0.010 0.000 1.153 166 T CB -0.306 68.556 68.868 -0.010 0.000 0.863 166 T HN 0.158 8.283 8.240 -0.010 0.109 0.428 167 Q N 0.429 120.227 119.800 -0.003 0.000 2.170 167 Q HA -0.453 3.888 4.340 0.002 0.000 0.203 167 Q C 2.109 178.110 176.000 0.001 0.000 0.976 167 Q CA 3.392 59.196 55.803 0.000 0.000 0.858 167 Q CB -0.845 27.893 28.738 0.000 0.000 0.907 167 Q HN 0.767 8.917 8.270 -0.004 0.118 0.433 168 S N 1.470 117.169 115.700 -0.000 0.000 2.355 168 S HA -0.299 4.172 4.470 0.002 0.000 0.222 168 S C 2.158 176.759 174.600 0.003 0.000 1.031 168 S CA 3.488 61.688 58.200 0.001 0.000 0.993 168 S CB -0.228 62.971 63.200 -0.001 0.000 0.859 168 S HN 0.167 8.371 8.310 -0.002 0.104 0.453 169 Q N 1.954 121.754 119.800 0.000 0.000 2.230 169 Q HA -0.190 4.153 4.340 0.006 0.000 0.202 169 Q C 2.271 178.276 176.000 0.009 0.000 0.963 169 Q CA 2.268 58.073 55.803 0.003 0.000 0.866 169 Q CB -0.331 28.404 28.738 -0.005 0.000 0.931 169 Q HN -0.233 8.035 8.270 -0.003 0.000 0.452 170 L N 1.037 122.264 121.223 0.007 0.000 1.971 170 L HA -0.449 3.902 4.340 0.018 0.000 0.215 170 L C 1.201 178.080 176.870 0.014 0.000 1.072 170 L CA 4.086 58.933 54.840 0.012 0.000 0.758 170 L CB -0.278 41.786 42.059 0.008 0.000 0.889 170 L HN 0.585 8.645 8.230 0.003 0.172 0.433 171 E N -1.106 119.100 120.200 0.010 0.000 2.118 171 E HA -0.482 3.874 4.350 0.010 0.000 0.195 171 E C 2.177 178.784 176.600 0.012 0.000 0.992 171 E CA 3.262 59.668 56.400 0.010 0.000 0.804 171 E CB -0.080 29.624 29.700 0.007 0.000 0.741 171 E HN 0.121 8.375 8.360 0.008 0.110 0.458 172 A N -0.734 122.093 122.820 0.012 0.000 1.865 172 A HA -0.328 3.999 4.320 0.012 0.000 0.217 172 A C 2.170 179.766 177.584 0.020 0.000 1.191 172 A CA 3.491 55.537 52.037 0.014 0.000 0.623 172 A CB -0.747 18.261 19.000 0.014 0.000 0.826 172 A HN 0.224 8.195 8.150 0.010 0.185 0.444 173 T N 0.844 115.414 114.554 0.027 0.000 2.708 173 T HA -0.385 3.990 4.350 0.041 0.000 0.266 173 T C 2.021 176.738 174.700 0.029 0.000 1.037 173 T CA 4.672 66.794 62.100 0.037 0.000 1.146 173 T CB -0.468 68.433 68.868 0.055 0.000 0.865 173 T HN 0.236 8.377 8.240 0.025 0.114 0.435 174 K N 1.211 121.625 120.400 0.023 0.000 2.113 174 K HA -0.377 3.954 4.320 0.018 0.000 0.208 174 K C 2.394 179.002 176.600 0.013 0.000 1.047 174 K CA 2.869 59.166 56.287 0.017 0.000 0.928 174 K CB -0.352 32.156 32.500 0.014 0.000 0.716 174 K HN 0.362 8.521 8.250 0.024 0.105 0.446 175 N N -1.333 117.375 118.700 0.013 0.000 2.173 175 N HA -0.191 4.554 4.740 0.009 0.000 0.184 175 N C 2.162 177.678 175.510 0.011 0.000 1.025 175 N CA 2.862 55.919 53.050 0.010 0.000 0.852 175 N CB 0.438 38.931 38.487 0.010 0.000 0.998 175 N HN -0.299 7.986 8.380 0.014 0.104 0.427 176 L N -1.771 119.460 121.223 0.014 0.000 2.093 176 L HA -0.317 4.030 4.340 0.011 0.000 0.208 176 L C 1.756 178.632 176.870 0.011 0.000 1.085 176 L CA 2.815 57.664 54.840 0.014 0.000 0.755 176 L CB 0.062 42.133 42.059 0.020 0.000 0.904 176 L HN 0.057 8.111 8.230 0.017 0.186 0.435 177 I N -7.262 113.315 120.570 0.012 0.000 2.394 177 I HA -0.224 3.947 4.170 0.003 0.000 0.251 177 I C 1.486 177.604 176.117 0.003 0.000 1.136 177 I CA 1.708 63.011 61.300 0.006 0.000 1.425 177 I CB -0.252 37.753 38.000 0.007 0.000 1.079 177 I HN -0.057 8.163 8.210 0.016 0.000 0.425 178 G N -1.702 107.100 108.800 0.005 0.000 2.603 178 G HA2 -0.127 3.833 3.960 0.001 0.000 0.214 178 G HA3 -0.127 3.835 3.960 0.004 0.000 0.214 178 G C -0.546 174.355 174.900 0.003 0.000 1.140 178 G CA -0.044 45.057 45.100 0.003 0.000 0.800 178 G HN -0.641 7.639 8.290 0.007 0.015 0.533 179 D N 1.800 122.203 120.400 0.004 0.000 2.336 179 D HA 0.271 4.913 4.640 0.003 0.000 0.249 179 D C -0.888 175.413 176.300 0.002 0.000 1.213 179 D CA -2.905 51.097 54.000 0.004 0.000 0.870 179 D CB 1.136 41.939 40.800 0.005 0.000 1.076 179 D HN -0.475 7.749 8.370 0.005 0.149 0.483 180 P HA 0.009 4.428 4.420 -0.001 0.000 0.237 180 P C -0.576 176.724 177.300 0.001 0.000 1.178 180 P CA 0.805 63.905 63.100 0.000 0.000 0.766 180 P CB 0.415 32.115 31.700 -0.000 0.000 0.876 181 N N -3.297 115.404 118.700 0.002 0.000 2.376 181 N HA -0.127 4.614 4.740 0.002 0.000 0.177 181 N C -0.518 174.994 175.510 0.004 0.000 1.024 181 N CA 0.079 53.131 53.050 0.003 0.000 0.893 181 N CB 0.407 38.896 38.487 0.003 0.000 0.980 181 N HN -0.277 8.111 8.380 0.002 -0.006 0.439 182 A N -0.077 122.745 122.820 0.005 0.000 2.524 182 A HA -0.131 4.194 4.320 0.008 0.000 0.250 182 A C -0.270 177.317 177.584 0.005 0.000 1.078 182 A CA 0.456 52.497 52.037 0.007 0.000 0.761 182 A CB 0.115 19.120 19.000 0.009 0.000 1.012 182 A HN -0.518 7.682 8.150 0.004 -0.048 0.500 183 T N 1.823 116.381 114.554 0.006 0.000 2.847 183 T HA 0.149 4.501 4.350 0.002 0.000 0.279 183 T C 1.401 176.104 174.700 0.006 0.000 0.984 183 T CA -2.120 59.983 62.100 0.005 0.000 0.988 183 T CB 1.663 70.534 68.868 0.005 0.000 1.040 183 T HN -0.132 8.440 8.240 0.008 -0.328 0.528 184 V N 1.658 121.573 119.914 0.002 0.000 2.392 184 V HA -0.432 3.686 4.120 -0.004 0.000 0.249 184 V C 1.036 177.137 176.094 0.011 0.000 1.059 184 V CA 3.383 65.683 62.300 0.001 0.000 1.051 184 V CB -0.393 31.427 31.823 -0.005 0.000 0.658 184 V HN 0.422 8.612 8.190 0.001 0.000 0.455 185 A N -1.476 121.352 122.820 0.013 0.000 1.873 185 A HA -0.396 3.939 4.320 0.025 0.000 0.215 185 A C 1.613 179.213 177.584 0.027 0.000 1.186 185 A CA 3.421 55.470 52.037 0.020 0.000 0.616 185 A CB -0.780 18.229 19.000 0.016 0.000 0.823 185 A HN 0.318 8.467 8.150 0.009 0.007 0.442 186 D N -0.265 120.148 120.400 0.021 0.000 2.104 186 D HA -0.322 4.331 4.640 0.023 0.000 0.194 186 D C 2.377 178.698 176.300 0.034 0.000 0.994 186 D CA 3.405 57.419 54.000 0.023 0.000 0.830 186 D CB -0.333 40.477 40.800 0.017 0.000 0.959 186 D HN -0.697 7.683 8.370 0.016 0.000 0.452 187 L N -0.330 120.912 121.223 0.032 0.000 2.027 187 L HA -0.272 4.095 4.340 0.044 0.000 0.206 187 L C 1.744 178.661 176.870 0.078 0.000 1.074 187 L CA 3.115 57.979 54.840 0.041 0.000 0.745 187 L CB -0.199 41.871 42.059 0.018 0.000 0.898 187 L HN 0.227 8.470 8.230 0.022 0.000 0.433 188 Q N -0.316 119.526 119.800 0.071 0.000 2.124 188 Q HA -0.289 4.147 4.340 0.159 0.000 0.202 188 Q C 2.849 178.948 176.000 0.164 0.000 0.977 188 Q CA 2.835 58.715 55.803 0.127 0.000 0.850 188 Q CB -0.435 28.350 28.738 0.079 0.000 0.901 188 Q HN 0.313 8.492 8.270 0.043 0.117 0.429 189 I N -0.267 120.357 120.570 0.091 0.000 2.252 189 I HA -0.449 3.754 4.170 0.056 0.000 0.245 189 I C 1.393 177.543 176.117 0.054 0.000 1.102 189 I CA 3.753 65.089 61.300 0.060 0.000 1.385 189 I CB -0.321 37.700 38.000 0.035 0.000 1.064 189 I HN 0.549 8.690 8.210 0.068 0.110 0.414 190 A N 1.367 124.227 122.820 0.067 0.000 1.883 190 A HA -0.166 4.462 4.320 0.032 -0.289 0.217 190 A C 1.956 179.588 177.584 0.079 0.000 1.186 190 A CA 2.803 54.876 52.037 0.059 0.000 0.624 190 A CB -0.720 18.316 19.000 0.060 0.000 0.822 190 A HN 0.195 8.315 8.150 0.069 0.072 0.444 191 Y N -1.062 119.238 120.300 -0.000 0.000 2.165 191 Y HA -0.421 4.128 4.550 -0.000 0.000 0.286 191 Y C 1.996 177.896 175.900 -0.000 0.000 1.155 191 Y CA 3.175 61.275 58.100 -0.000 0.000 1.164 191 Y CB -0.379 38.081 38.460 -0.000 0.000 0.978 191 Y HN 0.468 8.778 8.280 0.232 0.109 0.513 192 T N 1.919 116.400 114.554 -0.121 0.000 2.622 192 T HA -0.499 3.626 4.350 -0.374 0.000 0.266 192 T C 2.134 176.727 174.700 -0.178 0.000 1.047 192 T CA 5.255 67.234 62.100 -0.203 0.000 1.159 192 T CB -0.154 68.690 68.868 -0.040 0.000 0.863 192 T HN 0.301 8.392 8.240 0.091 0.204 0.422 193 T N 4.550 119.051 114.554 -0.089 0.000 2.777 193 T HA -0.262 4.048 4.350 -0.067 0.000 0.266 193 T C 1.833 176.485 174.700 -0.080 0.000 1.040 193 T CA 4.728 66.787 62.100 -0.067 0.000 1.141 193 T CB -0.210 68.640 68.868 -0.031 0.000 0.868 193 T HN 0.254 8.465 8.240 -0.049 0.000 0.444 194 L N 1.937 123.112 121.223 -0.080 0.000 2.017 194 L HA -0.220 4.094 4.340 -0.045 0.000 0.208 194 L C 1.598 178.399 176.870 -0.115 0.000 1.073 194 L CA 3.014 57.813 54.840 -0.069 0.000 0.745 194 L CB -0.708 41.335 42.059 -0.027 0.000 0.894 194 L HN 0.537 8.619 8.230 -0.063 0.110 0.432 195 G N -2.412 106.249 108.800 -0.231 0.000 2.476 195 G HA2 -0.493 3.347 3.960 -0.199 0.000 0.218 195 G HA3 -0.493 3.208 3.960 -0.431 0.000 0.218 195 G C 0.925 175.729 174.900 -0.159 0.000 1.164 195 G CA 2.453 47.396 45.100 -0.263 0.000 0.768 195 G HN 0.534 8.522 8.290 -0.311 0.116 0.560 196 N N 2.531 121.146 118.700 -0.143 0.000 2.120 196 N HA -0.311 4.616 4.740 -0.084 -0.238 0.188 196 N C 2.709 178.182 175.510 -0.063 0.000 1.024 196 N CA 2.944 55.941 53.050 -0.089 0.000 0.852 196 N CB 0.202 38.644 38.487 -0.075 0.000 1.003 196 N HN 0.204 8.306 8.380 -0.169 0.176 0.424 197 N N 0.901 119.566 118.700 -0.059 0.000 2.142 197 N HA -0.293 4.427 4.740 -0.033 0.000 0.186 197 N C 2.109 177.598 175.510 -0.035 0.000 1.023 197 N CA 3.643 56.669 53.050 -0.040 0.000 0.852 197 N CB 0.271 38.739 38.487 -0.033 0.000 0.998 197 N HN 0.455 8.607 8.380 -0.071 0.186 0.424 198 T N 0.416 114.944 114.554 -0.042 0.000 2.821 198 T HA -0.342 3.995 4.350 -0.023 0.000 0.267 198 T C 2.185 176.866 174.700 -0.031 0.000 1.046 198 T CA 4.006 66.087 62.100 -0.032 0.000 1.139 198 T CB -0.141 68.709 68.868 -0.031 0.000 0.871 198 T HN 0.341 8.440 8.240 -0.056 0.106 0.454 199 Q N 1.933 121.709 119.800 -0.041 0.000 2.061 199 Q HA -0.419 3.904 4.340 -0.028 0.000 0.204 199 Q C 2.533 178.518 176.000 -0.026 0.000 0.984 199 Q CA 3.145 58.927 55.803 -0.034 0.000 0.846 199 Q CB -0.341 28.371 28.738 -0.043 0.000 0.902 199 Q HN 0.274 8.402 8.270 -0.056 0.108 0.421 200 A N -0.029 122.775 122.820 -0.027 0.000 1.841 200 A HA -0.274 4.035 4.320 -0.019 0.000 0.214 200 A C 1.756 179.330 177.584 -0.016 0.000 1.195 200 A CA 3.106 55.130 52.037 -0.021 0.000 0.611 200 A CB -0.398 18.589 19.000 -0.022 0.000 0.835 200 A HN 0.160 8.095 8.150 -0.033 0.195 0.443 201 L N -1.330 119.883 121.223 -0.016 0.000 2.012 201 L HA -0.330 4.004 4.340 -0.011 0.000 0.210 201 L C 2.187 179.051 176.870 -0.010 0.000 1.073 201 L CA 2.763 57.596 54.840 -0.012 0.000 0.748 201 L CB -0.541 41.511 42.059 -0.012 0.000 0.891 201 L HN 0.485 8.589 8.230 -0.020 0.114 0.431 202 G N -2.783 106.010 108.800 -0.012 0.000 2.440 202 G HA2 -0.544 3.411 3.960 -0.007 0.000 0.218 202 G HA3 -0.544 3.462 3.960 -0.010 -0.053 0.218 202 G C 0.867 175.761 174.900 -0.009 0.000 1.154 202 G CA 2.315 47.409 45.100 -0.009 0.000 0.767 202 G HN 0.504 8.666 8.290 -0.015 0.119 0.552 203 N N 0.928 119.622 118.700 -0.010 0.000 2.104 203 N HA -0.318 4.418 4.740 -0.008 0.000 0.190 203 N C 2.353 177.859 175.510 -0.007 0.000 1.024 203 N CA 3.269 56.314 53.050 -0.009 0.000 0.853 203 N CB 0.134 38.615 38.487 -0.011 0.000 1.008 203 N HN -0.076 8.117 8.380 -0.013 0.179 0.424 204 E N -0.596 119.599 120.200 -0.008 0.000 2.150 204 E HA -0.289 4.057 4.350 -0.006 0.000 0.193 204 E C 2.562 179.159 176.600 -0.005 0.000 0.985 204 E CA 2.336 58.732 56.400 -0.006 0.000 0.814 204 E CB -0.444 29.252 29.700 -0.007 0.000 0.752 204 E HN -0.003 8.263 8.360 -0.009 0.089 0.466 205 L N -1.273 119.947 121.223 -0.005 0.000 2.056 205 L HA -0.253 4.085 4.340 -0.004 0.000 0.207 205 L C 2.507 179.375 176.870 -0.003 0.000 1.078 205 L CA 2.914 57.752 54.840 -0.004 0.000 0.749 205 L CB -0.165 41.892 42.059 -0.004 0.000 0.901 205 L HN 0.141 8.171 8.230 -0.006 0.196 0.433 206 I N -3.331 117.236 120.570 -0.004 0.000 2.761 206 I HA -0.320 3.849 4.170 -0.003 0.000 0.261 206 I C 1.279 177.394 176.117 -0.003 0.000 1.198 206 I CA 2.483 63.782 61.300 -0.003 0.000 1.482 206 I CB -0.266 37.731 38.000 -0.004 0.000 1.100 206 I HN -0.081 8.047 8.210 -0.005 0.079 0.445 207 K N 0.331 120.728 120.400 -0.004 0.000 2.032 207 K HA -0.213 4.105 4.320 -0.003 0.000 0.209 207 K C 0.356 176.954 176.600 -0.003 0.000 1.048 207 K CA 2.522 58.807 56.287 -0.003 0.000 0.927 207 K CB 0.545 33.042 32.500 -0.004 0.000 0.712 207 K HN -0.378 7.721 8.250 -0.004 0.148 0.441 208 L N 0.000 121.221 121.223 -0.003 0.000 0.000 208 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 208 L CA 0.000 54.839 54.840 -0.002 0.000 0.000 208 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 208 L HN 0.000 8.228 8.230 -0.003 0.000 0.000