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 1joy_7_B DATA FIRST_RESID 223 DATA SEQUENCE MAAGVKQLAD DRTLLMAGVS HDLRTPLTRI RLATEMMSEQ DGYLAESINK DATA SEQUENCE DIEECNAIIE QFIDYLR 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 223 M HA 0.000 4.480 4.480 0.000 0.000 0.227 223 M C 0.000 176.300 176.300 0.001 0.000 1.140 223 M CA 0.000 55.300 55.300 0.001 0.000 0.988 223 M CB 0.000 32.600 32.600 0.001 0.000 1.302 224 A N 0.170 122.991 122.820 0.001 0.000 2.427 224 A HA 0.380 4.700 4.320 0.001 0.000 0.298 224 A C -0.819 176.766 177.584 0.002 0.000 1.036 224 A CA 0.016 52.053 52.037 0.001 0.000 0.701 224 A CB 1.075 20.076 19.000 0.001 0.000 1.250 224 A HN -0.281 7.870 8.150 0.001 0.000 0.412 225 A N 0.572 123.393 122.820 0.002 0.000 1.574 225 A HA -0.171 4.150 4.320 0.002 0.000 0.304 225 A C -0.994 176.591 177.584 0.003 0.000 0.927 225 A CA 0.271 52.310 52.037 0.002 0.000 0.514 225 A CB -0.004 18.997 19.000 0.002 0.000 1.812 225 A HN 0.214 8.365 8.150 0.002 0.000 0.245 226 G N 1.121 109.923 108.800 0.003 0.000 2.746 226 G HA2 0.120 4.083 3.960 0.004 0.000 0.297 226 G HA3 0.120 4.082 3.960 0.004 0.000 0.297 226 G C -1.326 173.577 174.900 0.005 0.000 1.426 226 G CA -0.142 44.960 45.100 0.004 0.000 0.989 226 G HN -0.189 8.102 8.290 0.003 0.000 0.520 227 V N 2.292 122.209 119.914 0.006 0.000 3.178 227 V HA -0.205 3.919 4.120 0.007 0.000 0.306 227 V C 1.030 177.129 176.094 0.008 0.000 1.107 227 V CA 0.604 62.908 62.300 0.008 0.000 1.195 227 V CB 0.773 32.601 31.823 0.010 0.000 0.993 227 V HN 0.132 8.326 8.190 0.006 0.000 0.493 228 K N 2.301 122.706 120.400 0.009 0.000 2.262 228 K HA 0.036 4.361 4.320 0.008 0.000 0.200 228 K C 1.326 177.933 176.600 0.013 0.000 1.058 228 K CA 1.338 57.630 56.287 0.009 0.000 0.974 228 K CB 0.171 32.676 32.500 0.008 0.000 0.910 228 K HN 0.096 8.352 8.250 0.009 0.000 0.484 229 Q N -0.278 119.531 119.800 0.015 0.000 2.412 229 Q HA -0.029 4.324 4.340 0.022 0.000 0.298 229 Q C -1.328 174.687 176.000 0.025 0.000 0.938 229 Q CA -0.249 55.567 55.803 0.021 0.000 0.968 229 Q CB -1.694 27.057 28.738 0.023 0.000 1.187 229 Q HN 0.213 8.492 8.270 0.014 0.000 0.421 230 L N -3.286 117.950 121.223 0.021 0.000 1.665 230 L HA 0.309 4.666 4.340 0.029 0.000 0.152 230 L C -0.832 176.050 176.870 0.019 0.000 1.320 230 L CA 1.612 56.466 54.840 0.023 0.000 1.147 230 L CB 1.783 43.853 42.059 0.019 0.000 2.398 230 L HN -0.795 7.349 8.230 0.017 0.096 0.483 231 A N -1.569 121.260 122.820 0.014 0.000 2.532 231 A HA 0.073 4.400 4.320 0.012 0.000 0.273 231 A C -0.947 176.642 177.584 0.008 0.000 1.342 231 A CA 1.137 53.181 52.037 0.011 0.000 0.929 231 A CB -0.552 18.453 19.000 0.009 0.000 1.051 231 A HN -0.079 8.079 8.150 0.013 0.000 0.521 232 D N -3.116 117.291 120.400 0.010 0.000 3.048 232 D HA 0.030 4.673 4.640 0.003 0.000 0.290 232 D C -1.400 174.905 176.300 0.009 0.000 1.667 232 D CA 0.460 54.464 54.000 0.006 0.000 0.835 232 D CB 0.755 41.558 40.800 0.005 0.000 1.438 232 D HN -0.378 7.903 8.370 0.014 0.097 0.463 233 D N -0.870 119.539 120.400 0.014 0.000 2.123 233 D HA 0.180 4.828 4.640 0.012 0.000 0.323 233 D C 0.212 176.525 176.300 0.021 0.000 1.075 233 D CA 1.256 55.267 54.000 0.017 0.000 0.892 233 D CB 1.994 42.809 40.800 0.024 0.000 1.716 233 D HN -0.109 8.270 8.370 0.016 0.000 0.531 234 R N -1.238 119.277 120.500 0.026 0.000 2.080 234 R HA -0.032 4.329 4.340 0.036 0.000 0.222 234 R C 1.619 177.932 176.300 0.021 0.000 1.107 234 R CA 2.868 58.986 56.100 0.031 0.000 0.980 234 R CB -0.100 30.222 30.300 0.038 0.000 0.879 234 R HN -0.574 7.711 8.270 0.025 0.000 0.439 235 T N 1.926 116.489 114.554 0.015 0.000 3.007 235 T HA -0.160 4.197 4.350 0.012 0.000 0.270 235 T C 1.440 176.141 174.700 0.002 0.000 1.107 235 T CA 4.552 66.657 62.100 0.009 0.000 1.118 235 T CB -0.221 68.650 68.868 0.004 0.000 0.889 235 T HN 0.308 8.557 8.240 0.015 0.000 0.506 236 L N -0.576 120.648 121.223 0.002 0.000 2.418 236 L HA -0.089 4.244 4.340 -0.012 0.000 0.218 236 L C 0.695 177.564 176.870 -0.000 0.000 1.125 236 L CA 1.910 56.748 54.840 -0.004 0.000 0.835 236 L CB -0.532 41.525 42.059 -0.003 0.000 0.953 236 L HN -0.013 8.067 8.230 0.006 0.153 0.454 237 L N -2.616 118.610 121.223 0.005 0.000 2.416 237 L HA -0.159 4.179 4.340 -0.003 0.000 0.216 237 L C 1.477 178.355 176.870 0.013 0.000 1.098 237 L CA 1.904 56.745 54.840 0.003 0.000 0.840 237 L CB -0.299 41.760 42.059 -0.000 0.000 0.981 237 L HN -0.470 7.610 8.230 0.009 0.156 0.462 238 M N 0.193 119.805 119.600 0.020 0.000 2.299 238 M HA -0.208 4.292 4.480 0.033 0.000 0.264 238 M C 1.115 177.445 176.300 0.049 0.000 1.095 238 M CA 3.781 59.100 55.300 0.032 0.000 1.165 238 M CB 0.664 33.282 32.600 0.030 0.000 1.349 238 M HN -0.576 7.723 8.290 0.016 0.000 0.446 239 A N -3.773 119.064 122.820 0.029 0.000 2.081 239 A HA -0.030 4.328 4.320 0.064 0.000 0.214 239 A C 1.187 178.774 177.584 0.005 0.000 1.158 239 A CA 1.837 53.881 52.037 0.013 0.000 0.724 239 A CB -0.385 18.589 19.000 -0.043 0.000 0.826 239 A HN -0.362 7.796 8.150 0.014 0.000 0.463 240 G N -2.535 106.272 108.800 0.011 0.000 2.486 240 G HA2 0.031 3.988 3.960 -0.005 0.000 0.210 240 G HA3 0.031 4.194 3.960 -0.001 -0.203 0.210 240 G C 0.374 175.298 174.900 0.040 0.000 1.168 240 G CA 0.959 46.065 45.100 0.011 0.000 0.820 240 G HN 0.120 8.296 8.290 0.010 0.120 0.544 241 V N 0.227 120.160 119.914 0.032 0.000 2.391 241 V HA 0.200 4.530 4.120 0.020 -0.198 0.237 241 V C 1.580 177.698 176.094 0.040 0.000 1.046 241 V CA 0.960 63.274 62.300 0.023 0.000 1.053 241 V CB 0.494 32.313 31.823 -0.006 0.000 0.704 241 V HN -0.714 7.350 8.190 0.024 0.141 0.475 242 S N 0.136 115.861 115.700 0.041 0.000 2.380 242 S HA -0.528 3.953 4.470 0.018 0.000 0.229 242 S C 1.466 176.100 174.600 0.056 0.000 1.043 242 S CA 3.803 62.027 58.200 0.039 0.000 1.038 242 S CB -0.198 63.028 63.200 0.043 0.000 0.872 242 S HN -0.653 7.677 8.310 0.034 0.000 0.456 243 H N 0.574 119.641 119.070 -0.005 0.000 2.422 243 H HA -0.314 4.241 4.556 -0.002 0.000 0.298 243 H C 0.999 176.324 175.328 -0.005 0.000 1.098 243 H CA 3.855 59.901 56.048 -0.004 0.000 1.315 243 H CB 0.429 30.189 29.762 -0.003 0.000 1.382 243 H HN -0.544 7.841 8.280 0.190 0.009 0.523 244 D N -3.418 117.015 120.400 0.054 0.000 2.346 244 D HA -0.015 4.608 4.640 -0.027 0.000 0.206 244 D C 1.678 177.960 176.300 -0.029 0.000 1.001 244 D CA 2.025 56.028 54.000 0.004 0.000 0.871 244 D CB -0.125 40.704 40.800 0.048 0.000 0.943 244 D HN -0.347 7.967 8.370 0.106 0.120 0.518 245 L N -1.593 119.617 121.223 -0.022 0.000 2.477 245 L HA 0.018 4.345 4.340 -0.023 0.000 0.220 245 L C 0.859 177.708 176.870 -0.036 0.000 1.106 245 L CA 1.458 56.284 54.840 -0.024 0.000 0.851 245 L CB 0.568 42.619 42.059 -0.014 0.000 0.994 245 L HN -0.472 7.644 8.230 -0.006 0.110 0.462 246 R N -1.371 119.095 120.500 -0.056 0.000 2.254 246 R HA -0.107 4.210 4.340 -0.038 0.000 0.195 246 R C 0.727 176.980 176.300 -0.078 0.000 0.957 246 R CA 2.304 58.368 56.100 -0.059 0.000 1.024 246 R CB 0.236 30.500 30.300 -0.061 0.000 0.952 246 R HN -0.281 7.948 8.270 -0.067 0.000 0.484 247 T N -0.147 114.341 114.554 -0.109 0.000 2.985 247 T HA 0.125 4.413 4.350 -0.104 0.000 0.266 247 T C -1.082 173.582 174.700 -0.060 0.000 1.076 247 T CA 4.539 66.577 62.100 -0.104 0.000 1.135 247 T CB -1.071 67.711 68.868 -0.143 0.000 0.890 247 T HN -0.291 7.842 8.240 -0.125 0.032 0.480 248 P HA 0.100 4.504 4.420 -0.028 0.000 0.216 248 P C 0.890 178.176 177.300 -0.024 0.000 1.156 248 P CA 2.237 65.320 63.100 -0.030 0.000 0.855 248 P CB -0.327 31.358 31.700 -0.024 0.000 0.786 249 L N -3.110 118.099 121.223 -0.023 0.000 2.261 249 L HA -0.224 4.109 4.340 -0.011 0.000 0.216 249 L C 2.402 179.262 176.870 -0.016 0.000 1.114 249 L CA 2.353 57.184 54.840 -0.016 0.000 0.777 249 L CB -1.517 40.534 42.059 -0.014 0.000 0.910 249 L HN -0.283 7.931 8.230 -0.027 0.000 0.440 250 T N 0.341 114.882 114.554 -0.023 0.000 2.701 250 T HA -0.405 3.935 4.350 -0.018 0.000 0.263 250 T C 1.982 176.672 174.700 -0.016 0.000 1.040 250 T CA 4.978 67.065 62.100 -0.021 0.000 1.147 250 T CB -0.157 68.693 68.868 -0.030 0.000 0.865 250 T HN -0.543 7.636 8.240 -0.030 0.044 0.426 251 R N 0.931 121.421 120.500 -0.017 0.000 2.081 251 R HA -0.202 4.130 4.340 -0.012 0.000 0.235 251 R C 2.678 178.973 176.300 -0.009 0.000 1.131 251 R CA 2.827 58.919 56.100 -0.013 0.000 0.960 251 R CB -0.699 29.593 30.300 -0.013 0.000 0.856 251 R HN -0.644 7.613 8.270 -0.022 0.000 0.436 252 I N -1.031 119.534 120.570 -0.009 0.000 3.111 252 I HA -0.191 3.977 4.170 -0.003 0.000 0.272 252 I C 1.513 177.628 176.117 -0.003 0.000 1.268 252 I CA 0.773 62.070 61.300 -0.005 0.000 1.467 252 I CB -0.806 37.192 38.000 -0.004 0.000 1.087 252 I HN -0.206 7.995 8.210 -0.011 0.002 0.467 253 R N -0.130 120.367 120.500 -0.006 0.000 2.115 253 R HA -0.248 4.091 4.340 -0.002 0.000 0.230 253 R C 2.417 178.714 176.300 -0.004 0.000 1.111 253 R CA 3.554 59.652 56.100 -0.004 0.000 0.976 253 R CB -0.307 29.988 30.300 -0.007 0.000 0.870 253 R HN -0.091 7.977 8.270 -0.008 0.198 0.445 254 L N -2.819 118.401 121.223 -0.005 0.000 2.307 254 L HA -0.022 4.315 4.340 -0.005 0.000 0.211 254 L C 1.530 178.399 176.870 -0.003 0.000 1.099 254 L CA 2.011 56.848 54.840 -0.005 0.000 0.816 254 L CB 0.069 42.124 42.059 -0.006 0.000 0.952 254 L HN -0.668 7.440 8.230 -0.006 0.117 0.455 255 A N -0.500 122.319 122.820 -0.002 0.000 1.902 255 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 255 A C 1.829 179.415 177.584 0.003 0.000 1.181 255 A CA 3.387 55.425 52.037 0.000 0.000 0.623 255 A CB -0.607 18.393 19.000 0.001 0.000 0.818 255 A HN -0.408 7.632 8.150 -0.003 0.109 0.443 256 T N -4.801 109.756 114.554 0.004 0.000 3.067 256 T HA -0.190 4.167 4.350 0.012 0.000 0.257 256 T C 1.885 176.586 174.700 0.003 0.000 1.105 256 T CA 2.743 64.848 62.100 0.008 0.000 1.104 256 T CB 0.167 69.043 68.868 0.013 0.000 0.925 256 T HN -0.088 8.153 8.240 0.003 0.000 0.498 257 E N 2.630 122.829 120.200 -0.001 0.000 2.152 257 E HA -0.242 4.103 4.350 -0.007 0.000 0.192 257 E C 1.158 177.753 176.600 -0.009 0.000 0.983 257 E CA 2.499 58.895 56.400 -0.006 0.000 0.818 257 E CB -0.307 29.389 29.700 -0.006 0.000 0.758 257 E HN -0.486 7.724 8.360 -0.001 0.150 0.467 258 M N -1.787 117.809 119.600 -0.006 0.000 2.123 258 M HA -0.194 4.281 4.480 -0.009 0.000 0.263 258 M C 1.663 177.958 176.300 -0.008 0.000 1.069 258 M CA 2.819 58.115 55.300 -0.007 0.000 1.133 258 M CB 0.586 33.184 32.600 -0.004 0.000 1.356 258 M HN -0.599 7.670 8.290 -0.004 0.019 0.415 259 M N -1.874 117.724 119.600 -0.004 0.000 2.563 259 M HA -0.036 4.441 4.480 -0.006 0.000 0.231 259 M C 0.244 176.536 176.300 -0.012 0.000 1.136 259 M CA -0.046 55.252 55.300 -0.003 0.000 1.026 259 M CB -0.438 32.167 32.600 0.008 0.000 1.597 259 M HN -0.495 7.728 8.290 -0.001 0.067 0.495 260 S N -0.775 114.915 115.700 -0.018 0.000 2.515 260 S HA -0.249 4.234 4.470 -0.032 -0.032 0.231 260 S C 1.070 175.635 174.600 -0.058 0.000 0.987 260 S CA 2.290 60.470 58.200 -0.034 0.000 0.936 260 S CB -0.442 62.743 63.200 -0.025 0.000 0.766 260 S HN -0.598 7.546 8.310 -0.013 0.158 0.528 261 E N 0.535 120.708 120.200 -0.045 0.000 2.206 261 E HA -0.051 4.260 4.350 -0.065 0.000 0.195 261 E C 1.382 177.951 176.600 -0.052 0.000 0.935 261 E CA 1.481 57.851 56.400 -0.051 0.000 0.875 261 E CB 0.150 29.830 29.700 -0.034 0.000 0.841 261 E HN -0.769 7.514 8.360 -0.031 0.059 0.477 262 Q N -1.182 118.598 119.800 -0.033 0.000 2.482 262 Q HA -0.095 4.231 4.340 -0.023 0.000 0.209 262 Q C -0.095 175.892 176.000 -0.021 0.000 0.961 262 Q CA 1.008 56.798 55.803 -0.022 0.000 0.945 262 Q CB 0.641 29.374 28.738 -0.008 0.000 1.012 262 Q HN -0.406 7.787 8.270 -0.026 0.061 0.515 263 D N -3.459 116.915 120.400 -0.043 0.000 4.407 263 D HA 0.030 4.631 4.640 -0.066 0.000 0.224 263 D C -0.083 176.162 176.300 -0.091 0.000 1.474 263 D CA 0.499 54.476 54.000 -0.038 0.000 0.954 263 D CB 0.472 41.302 40.800 0.049 0.000 1.323 263 D HN -0.326 7.854 8.370 -0.055 0.157 0.911 264 G N 0.549 109.237 108.800 -0.187 0.000 2.745 264 G HA2 -0.516 3.381 3.960 -0.092 0.000 0.225 264 G HA3 -0.516 3.247 3.960 -0.229 0.060 0.225 264 G C 0.730 175.572 174.900 -0.096 0.000 1.108 264 G CA 2.632 47.630 45.100 -0.169 0.000 0.749 264 G HN -0.035 8.146 8.290 -0.188 -0.004 0.625 265 Y N 1.547 121.846 120.300 -0.001 0.000 2.062 265 Y HA -0.465 4.085 4.550 -0.000 0.000 0.273 265 Y C 1.984 177.883 175.900 -0.001 0.000 1.206 265 Y CA 2.098 60.198 58.100 -0.001 0.000 1.125 265 Y CB -1.056 37.404 38.460 -0.000 0.000 0.951 265 Y HN -0.631 7.276 8.280 -0.571 0.031 0.501 266 L N -2.500 118.823 121.223 0.166 0.000 1.929 266 L HA -0.610 3.780 4.340 0.083 0.000 0.229 266 L C 1.811 178.716 176.870 0.058 0.000 1.086 266 L CA 3.181 58.073 54.840 0.087 0.000 0.798 266 L CB -0.775 41.318 42.059 0.058 0.000 0.898 266 L HN -0.060 8.277 8.230 0.174 -0.002 0.436 267 A N -2.781 120.060 122.820 0.035 0.000 1.879 267 A HA -0.518 3.811 4.320 0.015 0.000 0.234 267 A C 2.423 180.022 177.584 0.026 0.000 1.742 267 A CA 2.844 54.892 52.037 0.020 0.000 0.775 267 A CB -1.150 17.854 19.000 0.006 0.000 0.849 267 A HN -0.323 7.844 8.150 0.028 0.000 0.487 268 E N -2.599 117.621 120.200 0.033 0.000 2.118 268 E HA -0.356 4.009 4.350 0.025 0.000 0.195 268 E C 2.865 179.490 176.600 0.042 0.000 0.992 268 E CA 2.995 59.417 56.400 0.037 0.000 0.804 268 E CB -0.576 29.152 29.700 0.047 0.000 0.741 268 E HN -0.206 8.173 8.360 0.032 0.000 0.458 269 S N -0.279 115.454 115.700 0.057 0.000 2.407 269 S HA -0.307 4.188 4.470 0.041 0.000 0.235 269 S C 1.953 176.569 174.600 0.028 0.000 1.036 269 S CA 3.041 61.267 58.200 0.044 0.000 1.013 269 S CB -0.241 62.989 63.200 0.050 0.000 0.820 269 S HN -0.272 8.010 8.310 0.075 0.072 0.476 270 I N 1.016 121.601 120.570 0.025 0.000 2.731 270 I HA -0.327 3.851 4.170 0.013 0.000 0.235 270 I C 0.995 177.120 176.117 0.012 0.000 1.064 270 I CA 3.096 64.405 61.300 0.015 0.000 1.439 270 I CB 0.196 38.204 38.000 0.013 0.000 1.255 270 I HN -0.377 7.714 8.210 0.029 0.137 0.446 271 N N -0.260 118.447 118.700 0.011 0.000 2.242 271 N HA -0.427 4.316 4.740 0.005 0.000 0.193 271 N C 2.193 177.710 175.510 0.011 0.000 1.000 271 N CA 3.499 56.554 53.050 0.008 0.000 0.885 271 N CB -0.191 38.301 38.487 0.008 0.000 0.988 271 N HN -0.314 8.073 8.380 0.012 0.000 0.444 272 K N -1.271 119.138 120.400 0.015 0.000 2.044 272 K HA -0.189 4.140 4.320 0.014 0.000 0.204 272 K C 1.451 178.060 176.600 0.014 0.000 1.049 272 K CA 3.427 59.724 56.287 0.016 0.000 0.945 272 K CB -0.226 32.286 32.500 0.021 0.000 0.724 272 K HN -0.088 8.129 8.250 0.018 0.044 0.440 273 D N 0.338 120.747 120.400 0.014 0.000 2.311 273 D HA -0.218 4.431 4.640 0.014 0.000 0.212 273 D C 2.306 178.613 176.300 0.011 0.000 0.972 273 D CA 2.592 56.600 54.000 0.013 0.000 0.887 273 D CB -0.456 40.350 40.800 0.011 0.000 0.915 273 D HN -0.481 7.829 8.370 0.015 0.070 0.497 274 I N -0.300 120.275 120.570 0.009 0.000 2.277 274 I HA -0.456 3.717 4.170 0.005 0.000 0.243 274 I C 1.484 177.607 176.117 0.009 0.000 1.094 274 I CA 3.271 64.575 61.300 0.006 0.000 1.393 274 I CB -0.292 37.710 38.000 0.003 0.000 1.078 274 I HN -0.024 8.102 8.210 0.009 0.090 0.417 275 E N -0.004 120.202 120.200 0.010 0.000 2.058 275 E HA -0.414 3.942 4.350 0.010 0.000 0.194 275 E C 2.293 178.902 176.600 0.014 0.000 0.997 275 E CA 3.945 60.352 56.400 0.011 0.000 0.801 275 E CB -0.085 29.621 29.700 0.011 0.000 0.746 275 E HN -0.624 7.659 8.360 0.010 0.083 0.450 276 E N -1.989 118.221 120.200 0.016 0.000 2.204 276 E HA -0.272 4.090 4.350 0.019 0.000 0.194 276 E C 1.820 178.437 176.600 0.027 0.000 0.989 276 E CA 2.841 59.253 56.400 0.021 0.000 0.824 276 E CB -1.157 28.556 29.700 0.021 0.000 0.756 276 E HN -0.388 7.981 8.360 0.015 0.000 0.477 277 C N -1.195 118.119 119.300 0.024 0.000 2.432 277 C HA -0.374 4.106 4.460 0.034 0.000 0.280 277 C C 1.068 176.075 174.990 0.029 0.000 1.353 277 C CA 2.602 61.636 59.018 0.026 0.000 1.766 277 C CB -0.325 27.424 27.740 0.014 0.000 1.924 277 C HN -0.428 7.675 8.230 0.018 0.138 0.509 278 N N 0.639 119.353 118.700 0.023 0.000 2.251 278 N HA -0.223 4.531 4.740 0.024 0.000 0.181 278 N C 1.161 176.687 175.510 0.027 0.000 1.019 278 N CA 3.219 56.283 53.050 0.023 0.000 0.862 278 N CB 0.394 38.891 38.487 0.017 0.000 0.992 278 N HN -0.574 7.677 8.380 0.019 0.140 0.429 279 A N 0.361 123.195 122.820 0.024 0.000 1.877 279 A HA -0.246 4.082 4.320 0.013 0.000 0.216 279 A C 1.979 179.576 177.584 0.022 0.000 1.186 279 A CA 3.026 55.073 52.037 0.017 0.000 0.620 279 A CB -0.287 18.720 19.000 0.012 0.000 0.822 279 A HN -0.561 7.602 8.150 0.022 0.000 0.443 280 I N -5.205 115.394 120.570 0.049 0.000 2.361 280 I HA -0.417 3.896 4.170 0.035 -0.122 0.251 280 I C 1.787 178.007 176.117 0.171 0.000 1.133 280 I CA 3.603 64.969 61.300 0.111 0.000 1.413 280 I CB -0.470 37.633 38.000 0.172 0.000 1.073 280 I HN -0.273 7.966 8.210 0.048 0.000 0.424 281 I N -0.790 119.842 120.570 0.104 0.000 2.676 281 I HA -0.362 3.870 4.170 0.104 0.000 0.259 281 I C 2.492 178.645 176.117 0.060 0.000 1.194 281 I CA 2.412 63.762 61.300 0.083 0.000 1.473 281 I CB -1.652 36.375 38.000 0.044 0.000 1.096 281 I HN -0.659 7.486 8.210 0.073 0.108 0.443 282 E N 0.243 120.468 120.200 0.041 0.000 2.060 282 E HA -0.256 4.115 4.350 0.035 0.000 0.189 282 E C 2.407 179.021 176.600 0.023 0.000 0.974 282 E CA 3.320 59.738 56.400 0.030 0.000 0.808 282 E CB 0.132 29.845 29.700 0.021 0.000 0.768 282 E HN -0.331 7.899 8.360 0.038 0.154 0.453 283 Q N -2.089 117.701 119.800 -0.016 0.000 2.230 283 Q HA -0.164 4.317 4.340 0.037 -0.120 0.202 283 Q C 1.850 177.781 176.000 -0.116 0.000 0.963 283 Q CA 2.512 58.294 55.803 -0.036 0.000 0.866 283 Q CB -0.075 28.591 28.738 -0.120 0.000 0.931 283 Q HN -0.286 7.970 8.270 -0.023 0.000 0.452 284 F N -1.764 118.008 119.950 -0.296 0.000 2.270 284 F HA -0.080 3.055 4.527 -2.320 0.000 0.295 284 F C 1.924 177.458 175.800 -0.443 0.000 1.087 284 F CA 2.580 60.037 58.000 -0.905 0.000 1.365 284 F CB 0.447 39.083 39.000 -0.606 0.000 1.056 284 F HN -0.374 7.872 8.300 -0.056 0.021 0.506 285 I N 0.326 120.919 120.570 0.038 0.000 2.361 285 I HA -0.464 3.739 4.170 0.055 0.000 0.251 285 I C 1.414 177.611 176.117 0.133 0.000 1.133 285 I CA 1.821 63.163 61.300 0.069 0.000 1.413 285 I CB -0.856 37.176 38.000 0.052 0.000 1.073 285 I HN -0.507 7.733 8.210 0.051 0.000 0.424 286 D N -0.426 120.076 120.400 0.170 0.000 2.309 286 D HA -0.269 4.447 4.640 0.126 0.000 0.212 286 D C 1.993 178.468 176.300 0.291 0.000 0.968 286 D CA 2.970 57.085 54.000 0.191 0.000 0.882 286 D CB -0.572 40.326 40.800 0.164 0.000 0.918 286 D HN -0.467 7.971 8.370 0.137 0.014 0.503 287 Y N -1.946 118.393 120.300 0.064 0.000 2.298 287 Y HA -0.300 4.277 4.550 0.045 0.000 0.287 287 Y C 1.568 177.500 175.900 0.054 0.000 1.164 287 Y CA 1.576 59.718 58.100 0.070 0.000 1.229 287 Y CB -0.163 38.385 38.460 0.146 0.000 0.977 287 Y HN -0.548 7.905 8.280 0.605 0.189 0.538 288 L N -1.890 119.467 121.223 0.224 0.000 2.990 288 L HA 0.150 4.558 4.340 0.113 0.000 0.231 288 L C -0.994 175.927 176.870 0.085 0.000 1.341 288 L CA -0.583 54.333 54.840 0.125 0.000 1.208 288 L CB -1.678 40.444 42.059 0.104 0.000 1.571 288 L HN -0.676 7.552 8.230 0.239 0.145 0.453 289 R N 0.000 120.544 120.500 0.074 0.000 2.786 289 R HA 0.000 4.366 4.340 0.043 0.000 0.208 289 R CA 0.000 56.129 56.100 0.047 0.000 0.921 289 R CB 0.000 30.330 30.300 0.051 0.000 0.687 289 R HN 0.000 8.244 8.270 0.081 0.075 0.535