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 1doq_1_A DATA FIRST_RESID 247 DATA SEQUENCE EQEEELDLPL EELGLSTRVL HSLKEEGIES VRALLALNLK DLKNIPGIGE DATA SEQUENCE RSLEEIKEAL EKKGFTLKE 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 247 E HA 0.000 4.353 4.350 0.006 0.000 0.000 247 E C 0.000 176.602 176.600 0.003 0.000 0.000 247 E CA 0.000 56.403 56.400 0.004 0.000 0.000 247 E CB 0.000 29.703 29.700 0.005 0.000 0.000 248 Q N 3.091 122.894 119.800 0.005 0.000 2.263 248 Q HA 0.135 4.475 4.340 -0.000 0.000 0.337 248 Q C -1.098 174.905 176.000 0.005 0.000 0.906 248 Q CA 0.284 56.089 55.803 0.003 0.000 1.124 248 Q CB 0.664 29.404 28.738 0.003 0.000 1.255 248 Q HN 0.289 8.563 8.270 0.007 0.000 0.435 249 E N -2.476 117.727 120.200 0.006 0.000 3.194 249 E HA 0.046 4.398 4.350 0.003 0.000 0.114 249 E C -0.857 175.751 176.600 0.013 0.000 0.882 249 E CA 0.883 57.289 56.400 0.011 0.000 1.545 249 E CB -0.041 29.674 29.700 0.024 0.000 0.986 249 E HN -0.205 8.097 8.360 0.005 0.060 0.357 250 E N -0.342 119.862 120.200 0.006 0.000 2.110 250 E HA -0.209 4.149 4.350 0.013 0.000 0.193 250 E C 0.811 177.415 176.600 0.007 0.000 0.988 250 E CA 1.851 58.255 56.400 0.008 0.000 0.804 250 E CB 0.180 29.881 29.700 0.002 0.000 0.745 250 E HN 0.243 8.604 8.360 0.002 0.000 0.458 251 E N -3.106 117.090 120.200 -0.008 0.000 2.810 251 E HA 0.062 4.409 4.350 -0.005 0.000 0.214 251 E C -1.857 174.708 176.600 -0.059 0.000 0.980 251 E CA -0.727 55.660 56.400 -0.022 0.000 1.159 251 E CB 0.891 30.574 29.700 -0.029 0.000 1.047 251 E HN -0.188 8.154 8.360 -0.013 0.011 0.484 252 L N 0.451 121.647 121.223 -0.045 0.000 2.975 252 L HA -0.357 3.958 4.340 -0.041 0.000 0.550 252 L C -2.526 174.272 176.870 -0.119 0.000 1.001 252 L CA 0.739 55.527 54.840 -0.087 0.000 1.291 252 L CB -0.141 41.806 42.059 -0.187 0.000 1.434 252 L HN -0.410 7.682 8.230 -0.016 0.129 0.696 253 D N 5.748 126.099 120.400 -0.081 0.000 3.449 253 D HA 0.228 4.807 4.640 -0.102 0.000 0.262 253 D C -1.803 174.466 176.300 -0.052 0.000 1.343 253 D CA 0.371 54.326 54.000 -0.076 0.000 0.787 253 D CB 1.211 41.977 40.800 -0.058 0.000 1.412 253 D HN 0.219 8.556 8.370 -0.055 0.000 0.652 254 L N 0.547 121.740 121.223 -0.050 0.000 2.279 254 L HA 0.617 4.942 4.340 -0.025 0.000 0.262 254 L C -2.145 174.708 176.870 -0.029 0.000 1.019 254 L CA -2.635 52.188 54.840 -0.029 0.000 0.823 254 L CB 3.071 45.122 42.059 -0.013 0.000 1.358 254 L HN -0.409 7.781 8.230 -0.067 0.000 0.432 255 P HA 0.386 5.040 4.420 -0.023 -0.248 0.286 255 P C 0.521 177.816 177.300 -0.008 0.000 1.269 255 P CA -1.288 61.802 63.100 -0.017 0.000 0.787 255 P CB 0.516 32.207 31.700 -0.015 0.000 0.920 256 L N 4.173 125.392 121.223 -0.007 0.000 2.046 256 L HA -0.430 3.919 4.340 0.015 0.000 0.208 256 L C 1.614 178.488 176.870 0.007 0.000 1.077 256 L CA 3.617 58.461 54.840 0.007 0.000 0.747 256 L CB -0.319 41.746 42.059 0.010 0.000 0.896 256 L HN -0.421 7.734 8.230 -0.014 0.067 0.432 257 E N -3.440 116.759 120.200 -0.002 0.000 2.253 257 E HA -0.463 3.889 4.350 0.004 0.000 0.202 257 E C 1.135 177.738 176.600 0.005 0.000 1.014 257 E CA 2.711 59.110 56.400 -0.001 0.000 0.823 257 E CB -0.396 29.297 29.700 -0.013 0.000 0.736 257 E HN 0.445 8.800 8.360 -0.009 0.000 0.478 258 E N -3.833 116.370 120.200 0.004 0.000 2.340 258 E HA -0.102 4.253 4.350 0.007 0.000 0.198 258 E C 1.755 178.362 176.600 0.013 0.000 0.961 258 E CA 0.262 56.666 56.400 0.007 0.000 0.905 258 E CB 0.544 30.245 29.700 0.003 0.000 0.884 258 E HN -0.532 7.659 8.360 0.001 0.169 0.491 259 L N -1.931 119.301 121.223 0.016 0.000 2.211 259 L HA -0.347 4.009 4.340 0.026 0.000 0.216 259 L C 1.053 177.938 176.870 0.025 0.000 1.092 259 L CA 2.198 57.053 54.840 0.025 0.000 0.767 259 L CB -0.039 42.041 42.059 0.035 0.000 0.894 259 L HN -0.171 7.956 8.230 0.013 0.110 0.437 260 G N -4.092 104.721 108.800 0.022 0.000 2.141 260 G HA2 -0.360 3.611 3.960 0.019 0.000 0.242 260 G HA3 -0.360 3.612 3.960 0.019 0.000 0.242 260 G C -0.100 174.814 174.900 0.023 0.000 0.982 260 G CA -0.480 44.632 45.100 0.020 0.000 0.662 260 G HN -0.663 7.595 8.290 0.020 0.043 0.527 261 L N -2.186 119.053 121.223 0.027 0.000 2.461 261 L HA -0.127 4.230 4.340 0.028 0.000 0.259 261 L C 0.135 177.021 176.870 0.027 0.000 1.248 261 L CA -0.187 54.670 54.840 0.029 0.000 0.823 261 L CB 0.091 42.171 42.059 0.035 0.000 1.111 261 L HN -0.694 7.510 8.230 0.028 0.043 0.516 262 S N -1.769 113.946 115.700 0.025 0.000 2.558 262 S HA -0.211 4.248 4.470 0.020 0.024 0.287 262 S C 1.630 176.248 174.600 0.030 0.000 1.321 262 S CA 1.196 59.410 58.200 0.024 0.000 1.048 262 S CB 0.846 64.058 63.200 0.021 0.000 0.844 262 S HN 0.366 8.735 8.310 0.025 -0.044 0.512 263 T N 5.024 119.596 114.554 0.029 0.000 2.684 263 T HA -0.413 3.965 4.350 0.046 0.000 0.267 263 T C 1.724 176.456 174.700 0.054 0.000 1.036 263 T CA 4.466 66.591 62.100 0.041 0.000 1.148 263 T CB -0.097 68.790 68.868 0.032 0.000 0.863 263 T HN 0.417 8.671 8.240 0.023 0.000 0.436 264 R N -0.253 120.270 120.500 0.038 0.000 2.154 264 R HA -0.320 4.044 4.340 0.041 0.000 0.248 264 R C 1.826 178.163 176.300 0.061 0.000 1.155 264 R CA 2.929 59.054 56.100 0.042 0.000 0.979 264 R CB -0.941 29.373 30.300 0.024 0.000 0.869 264 R HN 0.270 8.556 8.270 0.027 0.000 0.452 265 V N -0.503 119.441 119.914 0.050 0.000 2.255 265 V HA -0.354 3.794 4.120 0.046 0.000 0.243 265 V C 1.954 178.080 176.094 0.055 0.000 1.038 265 V CA 2.246 64.575 62.300 0.048 0.000 1.008 265 V CB -0.604 31.242 31.823 0.039 0.000 0.645 265 V HN -0.441 7.637 8.190 0.042 0.137 0.449 266 L N -1.261 119.995 121.223 0.054 0.000 1.997 266 L HA -0.606 3.747 4.340 0.021 0.000 0.227 266 L C 2.162 179.058 176.870 0.043 0.000 1.087 266 L CA 4.174 59.040 54.840 0.042 0.000 0.797 266 L CB -0.375 41.714 42.059 0.050 0.000 0.902 266 L HN -0.634 7.626 8.230 0.051 0.000 0.441 267 H N -1.708 117.365 119.070 0.006 0.000 2.253 267 H HA -0.413 4.146 4.556 0.004 0.000 0.296 267 H C 2.259 177.590 175.328 0.005 0.000 1.067 267 H CA 4.177 60.228 56.048 0.005 0.000 1.245 267 H CB 0.299 30.064 29.762 0.004 0.000 1.364 267 H HN -0.684 7.715 8.280 0.198 0.000 0.494 268 S N -0.375 115.433 115.700 0.180 0.000 2.398 268 S HA -0.461 4.081 4.470 0.120 0.000 0.220 268 S C 2.110 176.738 174.600 0.048 0.000 1.038 268 S CA 3.505 61.766 58.200 0.102 0.000 1.080 268 S CB -0.148 63.097 63.200 0.075 0.000 1.039 268 S HN -0.512 7.920 8.310 0.202 0.000 0.419 269 L N 1.000 122.246 121.223 0.038 0.000 2.010 269 L HA -0.384 3.969 4.340 0.021 0.000 0.219 269 L C 1.598 178.467 176.870 -0.001 0.000 1.077 269 L CA 2.616 57.468 54.840 0.020 0.000 0.773 269 L CB -1.295 40.777 42.059 0.023 0.000 0.892 269 L HN -0.204 7.981 8.230 0.048 0.073 0.436 270 K N -0.506 119.884 120.400 -0.017 0.000 1.975 270 K HA -0.415 3.958 4.320 -0.037 -0.076 0.225 270 K C 3.024 179.593 176.600 -0.052 0.000 1.050 270 K CA 3.147 59.405 56.287 -0.048 0.000 0.992 270 K CB -0.373 32.072 32.500 -0.092 0.000 0.738 270 K HN -0.297 7.948 8.250 -0.008 0.000 0.446 271 E N -1.730 118.424 120.200 -0.076 0.000 2.510 271 E HA -0.197 4.120 4.350 -0.055 0.000 0.202 271 E C 1.395 177.988 176.600 -0.012 0.000 1.072 271 E CA 1.888 58.256 56.400 -0.052 0.000 0.883 271 E CB -0.247 29.416 29.700 -0.061 0.000 0.818 271 E HN -0.495 7.794 8.360 -0.119 0.000 0.548 272 E N -1.465 118.733 120.200 -0.003 0.000 2.368 272 E HA -0.001 4.356 4.350 0.012 0.000 0.188 272 E C 0.094 176.695 176.600 0.001 0.000 1.061 272 E CA -0.880 55.525 56.400 0.008 0.000 0.933 272 E CB -0.164 29.546 29.700 0.017 0.000 1.091 272 E HN -0.362 7.750 8.360 -0.008 0.243 0.458 273 G N -1.527 107.269 108.800 -0.008 0.000 2.160 273 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.251 273 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.251 273 G C -0.421 174.473 174.900 -0.011 0.000 1.008 273 G CA 0.797 45.891 45.100 -0.010 0.000 0.724 273 G HN -0.343 7.823 8.290 -0.013 0.116 0.514 274 I N 0.222 120.785 120.570 -0.012 0.000 2.540 274 I HA 0.116 4.276 4.170 -0.016 0.000 0.280 274 I C -1.662 174.445 176.117 -0.017 0.000 1.083 274 I CA -0.141 61.152 61.300 -0.012 0.000 1.080 274 I CB 2.080 40.080 38.000 -0.001 0.000 1.205 274 I HN -0.364 7.810 8.210 -0.014 0.028 0.459 275 E N 5.123 125.309 120.200 -0.023 0.000 2.789 275 E HA 0.105 4.441 4.350 -0.023 0.000 0.208 275 E C -1.307 175.277 176.600 -0.025 0.000 0.988 275 E CA -0.778 55.607 56.400 -0.026 0.000 1.092 275 E CB 0.734 30.416 29.700 -0.031 0.000 1.066 275 E HN 0.425 8.770 8.360 -0.026 0.000 0.465 276 S N -2.284 113.400 115.700 -0.028 0.000 2.615 276 S HA 0.407 4.959 4.470 -0.030 -0.101 0.269 276 S C -0.248 174.322 174.600 -0.049 0.000 1.161 276 S CA -1.175 57.002 58.200 -0.039 0.000 0.817 276 S CB 3.878 67.046 63.200 -0.053 0.000 1.131 276 S HN -0.606 7.624 8.310 -0.026 0.065 0.467 277 V N 2.253 122.125 119.914 -0.071 0.000 2.809 277 V HA -0.336 3.772 4.120 -0.020 0.000 0.256 277 V C 0.887 176.828 176.094 -0.255 0.000 1.080 277 V CA 3.500 65.737 62.300 -0.105 0.000 1.102 277 V CB -0.628 31.135 31.823 -0.099 0.000 0.705 277 V HN 0.587 8.736 8.190 -0.068 0.000 0.475 278 R N 1.023 121.386 120.500 -0.228 0.000 2.073 278 R HA -0.489 3.620 4.340 -0.385 0.000 0.234 278 R C 1.667 177.875 176.300 -0.152 0.000 1.134 278 R CA 3.858 59.810 56.100 -0.246 0.000 0.952 278 R CB -0.541 29.662 30.300 -0.160 0.000 0.850 278 R HN -0.005 8.134 8.270 -0.164 0.032 0.433 279 A N -1.228 121.539 122.820 -0.089 0.000 1.877 279 A HA -0.189 4.108 4.320 -0.038 0.000 0.216 279 A C 2.048 179.623 177.584 -0.015 0.000 1.186 279 A CA 2.811 54.823 52.037 -0.042 0.000 0.620 279 A CB -0.892 18.091 19.000 -0.028 0.000 0.822 279 A HN -0.182 7.916 8.150 -0.086 0.000 0.443 280 L N -2.332 118.887 121.223 -0.006 0.000 2.189 280 L HA -0.250 4.124 4.340 0.058 0.000 0.214 280 L C 1.801 178.747 176.870 0.127 0.000 1.097 280 L CA 2.430 57.307 54.840 0.062 0.000 0.764 280 L CB -1.012 41.102 42.059 0.092 0.000 0.900 280 L HN -0.343 7.870 8.230 -0.029 0.000 0.436 281 L N -2.241 119.018 121.223 0.059 0.000 2.131 281 L HA -0.202 4.471 4.340 0.555 0.000 0.206 281 L C 1.052 177.988 176.870 0.111 0.000 1.087 281 L CA 2.267 57.216 54.840 0.182 0.000 0.767 281 L CB 0.062 41.984 42.059 -0.229 0.000 0.917 281 L HN -0.256 7.764 8.230 -0.077 0.164 0.441 282 A N -2.083 120.755 122.820 0.031 0.000 1.933 282 A HA -0.230 4.108 4.320 0.031 0.000 0.218 282 A C 0.811 178.420 177.584 0.041 0.000 1.175 282 A CA 1.852 53.906 52.037 0.027 0.000 0.628 282 A CB 0.211 19.212 19.000 0.002 0.000 0.814 282 A HN -0.454 7.589 8.150 -0.009 0.102 0.444 283 L N -1.953 119.298 121.223 0.047 0.000 2.737 283 L HA -0.258 4.312 4.340 0.032 -0.210 0.288 283 L C -0.098 176.803 176.870 0.051 0.000 1.185 283 L CA 0.384 55.250 54.840 0.044 0.000 1.127 283 L CB -2.383 39.704 42.059 0.046 0.000 1.432 283 L HN -0.447 7.800 8.230 0.048 0.012 0.449 284 N N 2.918 121.642 118.700 0.040 0.000 2.240 284 N HA -0.079 4.928 4.740 0.047 -0.239 0.250 284 N C 1.148 176.675 175.510 0.029 0.000 1.316 284 N CA -0.752 52.320 53.050 0.037 0.000 0.894 284 N CB 0.540 39.043 38.487 0.028 0.000 1.101 284 N HN -0.318 8.082 8.380 0.033 0.000 0.491 285 L N -0.263 120.973 121.223 0.021 0.000 2.131 285 L HA -0.303 4.046 4.340 0.015 0.000 0.210 285 L C 1.365 178.243 176.870 0.014 0.000 1.092 285 L CA 3.951 58.800 54.840 0.015 0.000 0.759 285 L CB -0.104 41.960 42.059 0.009 0.000 0.903 285 L HN 0.283 8.525 8.230 0.020 0.000 0.435 286 K N -2.686 117.723 120.400 0.014 0.000 2.596 286 K HA -0.077 4.250 4.320 0.011 0.000 0.211 286 K C -0.723 175.885 176.600 0.014 0.000 1.046 286 K CA 1.121 57.416 56.287 0.012 0.000 1.202 286 K CB -0.625 31.881 32.500 0.011 0.000 0.925 286 K HN -0.102 8.141 8.250 0.015 0.016 0.486 287 D N 0.065 120.475 120.400 0.018 0.000 2.954 287 D HA 0.006 4.656 4.640 0.017 0.000 0.266 287 D C 0.062 176.375 176.300 0.022 0.000 1.277 287 D CA 1.268 55.279 54.000 0.019 0.000 1.130 287 D CB 2.271 43.085 40.800 0.023 0.000 1.440 287 D HN 0.009 8.198 8.370 0.019 0.193 0.427 288 L N 0.477 121.716 121.223 0.026 0.000 1.989 288 L HA -0.220 4.137 4.340 0.029 0.000 0.211 288 L C 1.365 178.247 176.870 0.021 0.000 1.071 288 L CA 3.832 58.689 54.840 0.027 0.000 0.749 288 L CB -0.088 41.990 42.059 0.032 0.000 0.890 288 L HN -0.169 8.078 8.230 0.028 0.000 0.431 289 K N -3.979 116.431 120.400 0.017 0.000 2.439 289 K HA -0.230 4.098 4.320 0.013 0.000 0.197 289 K C 0.755 177.362 176.600 0.013 0.000 1.041 289 K CA 2.023 58.318 56.287 0.013 0.000 0.970 289 K CB -0.041 32.465 32.500 0.010 0.000 0.773 289 K HN -0.317 7.944 8.250 0.017 0.000 0.479 290 N N -2.170 116.538 118.700 0.014 0.000 2.207 290 N HA -0.123 4.623 4.740 0.011 0.000 0.182 290 N C 0.387 175.905 175.510 0.014 0.000 1.020 290 N CA 1.225 54.282 53.050 0.012 0.000 0.858 290 N CB 0.450 38.945 38.487 0.012 0.000 0.991 290 N HN -0.952 7.235 8.380 0.016 0.202 0.427 291 I N 1.722 122.302 120.570 0.016 0.000 2.996 291 I HA -0.196 4.100 4.170 0.018 -0.116 0.310 291 I C -0.304 175.823 176.117 0.017 0.000 1.225 291 I CA 0.793 62.104 61.300 0.018 0.000 1.442 291 I CB -0.428 37.585 38.000 0.022 0.000 1.334 291 I HN -0.260 7.961 8.210 0.018 0.000 0.550 292 P HA 0.029 4.456 4.420 0.011 0.000 0.242 292 P C -0.615 176.694 177.300 0.015 0.000 1.197 292 P CA 0.770 63.878 63.100 0.014 0.000 0.765 292 P CB -0.042 31.666 31.700 0.013 0.000 0.936 293 G N -1.734 107.078 108.800 0.020 0.000 3.969 293 G HA2 0.120 4.088 3.960 0.014 0.000 0.291 293 G HA3 0.120 4.098 3.960 0.031 0.000 0.291 293 G C -1.653 173.261 174.900 0.024 0.000 1.016 293 G CA -0.550 44.564 45.100 0.022 0.000 0.819 293 G HN 0.231 8.435 8.290 0.022 0.099 0.493 294 I N 0.654 121.236 120.570 0.020 0.000 2.406 294 I HA 0.124 4.308 4.170 0.023 0.000 0.290 294 I C -0.971 175.155 176.117 0.015 0.000 0.999 294 I CA -1.598 59.714 61.300 0.020 0.000 1.124 294 I CB 1.152 39.165 38.000 0.022 0.000 1.289 294 I HN -0.748 7.408 8.210 0.018 0.065 0.441 295 G N 5.328 114.136 108.800 0.013 0.000 3.211 295 G HA2 0.503 4.468 3.960 0.008 0.000 0.262 295 G HA3 0.503 4.468 3.960 0.007 0.000 0.262 295 G C -0.520 174.385 174.900 0.009 0.000 1.352 295 G CA -1.141 43.964 45.100 0.009 0.000 1.004 295 G HN -0.711 7.589 8.290 0.015 0.000 0.559 296 E N -0.202 120.001 120.200 0.006 0.000 2.077 296 E HA -0.399 3.954 4.350 0.005 0.000 0.193 296 E C 2.532 179.135 176.600 0.006 0.000 0.989 296 E CA 3.290 59.693 56.400 0.005 0.000 0.800 296 E CB 0.134 29.835 29.700 0.002 0.000 0.746 296 E HN 0.201 8.564 8.360 0.005 0.000 0.452 297 R N -2.259 118.245 120.500 0.006 0.000 2.200 297 R HA -0.297 4.047 4.340 0.006 0.000 0.234 297 R C 1.951 178.258 176.300 0.011 0.000 1.127 297 R CA 2.834 58.939 56.100 0.008 0.000 0.989 297 R CB -0.376 29.929 30.300 0.007 0.000 0.869 297 R HN 0.321 8.595 8.270 0.006 0.000 0.459 298 S N 0.097 115.805 115.700 0.014 0.000 2.371 298 S HA -0.137 4.346 4.470 0.021 0.000 0.219 298 S C 1.155 175.766 174.600 0.018 0.000 1.040 298 S CA 2.607 60.818 58.200 0.019 0.000 0.958 298 S CB 0.595 63.809 63.200 0.023 0.000 0.860 298 S HN -0.539 7.606 8.310 0.012 0.173 0.487 299 L N 2.436 123.667 121.223 0.014 0.000 2.081 299 L HA -0.475 3.874 4.340 0.015 0.000 0.212 299 L C 1.125 177.999 176.870 0.005 0.000 1.080 299 L CA 3.543 58.390 54.840 0.011 0.000 0.754 299 L CB -0.101 41.961 42.059 0.006 0.000 0.893 299 L HN -0.101 8.137 8.230 0.013 0.000 0.433 300 E N -1.623 118.580 120.200 0.004 0.000 2.001 300 E HA -0.489 3.858 4.350 -0.005 0.000 0.195 300 E C 2.050 178.652 176.600 0.003 0.000 1.002 300 E CA 3.586 59.986 56.400 0.000 0.000 0.819 300 E CB -0.286 29.415 29.700 0.002 0.000 0.769 300 E HN -0.223 8.126 8.360 0.006 0.015 0.454 301 E N -0.576 119.630 120.200 0.011 0.000 2.065 301 E HA -0.358 4.001 4.350 0.013 0.000 0.201 301 E C 2.516 179.129 176.600 0.023 0.000 1.016 301 E CA 3.113 59.523 56.400 0.017 0.000 0.818 301 E CB -0.404 29.310 29.700 0.022 0.000 0.749 301 E HN -0.736 7.631 8.360 0.011 0.000 0.453 302 I N -0.537 120.051 120.570 0.029 0.000 2.091 302 I HA -0.669 3.544 4.170 0.072 0.000 0.240 302 I C 1.539 177.665 176.117 0.015 0.000 1.046 302 I CA 4.062 65.389 61.300 0.045 0.000 1.306 302 I CB -0.219 37.808 38.000 0.045 0.000 1.018 302 I HN -0.147 8.079 8.210 0.027 0.000 0.404 303 K N -0.233 120.158 120.400 -0.016 0.000 2.034 303 K HA -0.543 3.716 4.320 -0.101 0.000 0.214 303 K C 2.102 178.668 176.600 -0.056 0.000 1.051 303 K CA 3.708 59.960 56.287 -0.058 0.000 0.931 303 K CB -0.301 32.171 32.500 -0.046 0.000 0.715 303 K HN -0.305 7.941 8.250 -0.007 0.000 0.446 304 E N -1.435 118.751 120.200 -0.023 0.000 2.136 304 E HA -0.420 4.098 4.350 -0.021 -0.181 0.202 304 E C 2.418 179.017 176.600 -0.001 0.000 1.019 304 E CA 3.016 59.409 56.400 -0.012 0.000 0.819 304 E CB -0.065 29.637 29.700 0.004 0.000 0.739 304 E HN -0.389 7.906 8.360 -0.013 0.057 0.458 305 A N -0.765 122.071 122.820 0.027 0.000 1.877 305 A HA -0.326 4.049 4.320 0.092 0.000 0.216 305 A C 1.864 179.487 177.584 0.065 0.000 1.186 305 A CA 3.297 55.390 52.037 0.093 0.000 0.620 305 A CB -0.413 18.688 19.000 0.168 0.000 0.822 305 A HN -0.094 7.975 8.150 0.029 0.099 0.443 306 L N -3.092 118.044 121.223 -0.145 0.000 2.456 306 L HA -0.358 3.370 4.340 -1.020 0.000 0.224 306 L C 2.039 178.739 176.870 -0.283 0.000 1.148 306 L CA 2.693 57.176 54.840 -0.595 0.000 0.825 306 L CB -0.942 40.648 42.059 -0.782 0.000 0.937 306 L HN -0.137 7.952 8.230 -0.110 0.074 0.450 307 E N -1.926 118.197 120.200 -0.129 0.000 2.250 307 E HA -0.184 4.110 4.350 -0.092 0.000 0.192 307 E C 1.534 178.119 176.600 -0.026 0.000 0.986 307 E CA 2.047 58.403 56.400 -0.074 0.000 0.849 307 E CB -0.012 29.658 29.700 -0.049 0.000 0.797 307 E HN -0.053 8.116 8.360 -0.094 0.134 0.482 308 K N -1.747 118.658 120.400 0.008 0.000 2.186 308 K HA -0.130 4.204 4.320 0.024 0.000 0.202 308 K C 1.429 178.070 176.600 0.068 0.000 1.052 308 K CA 2.160 58.470 56.287 0.038 0.000 0.965 308 K CB 0.666 33.198 32.500 0.053 0.000 0.746 308 K HN -0.511 7.597 8.250 0.011 0.149 0.457 309 K N -3.921 116.552 120.400 0.121 0.000 2.214 309 K HA 0.082 4.485 4.320 0.137 0.000 0.201 309 K C 0.872 177.557 176.600 0.142 0.000 1.049 309 K CA 0.331 56.736 56.287 0.196 0.000 0.978 309 K CB 1.031 33.793 32.500 0.435 0.000 0.842 309 K HN -0.088 8.235 8.250 0.120 0.000 0.474 310 G N -0.305 108.508 108.800 0.023 0.000 2.165 310 G HA2 -0.330 3.688 3.960 -0.159 0.000 0.226 310 G HA3 -0.330 3.622 3.960 -0.012 0.000 0.226 310 G C -0.900 173.978 174.900 -0.037 0.000 1.035 310 G CA 0.041 45.100 45.100 -0.067 0.000 0.744 310 G HN -0.374 7.769 8.290 -0.055 0.113 0.501 311 F N -4.010 115.940 119.950 0.000 0.000 2.380 311 F HA 0.415 4.942 4.527 0.000 0.000 0.321 311 F C -0.951 174.849 175.800 0.001 0.000 1.103 311 F CA -2.344 55.656 58.000 0.000 0.000 1.067 311 F CB 0.555 39.556 39.000 0.000 0.000 1.265 311 F HN -0.745 7.314 8.300 -0.402 0.000 0.517 312 T N -3.773 110.886 114.554 0.174 0.000 2.886 312 T HA 0.007 4.327 4.350 -0.051 0.000 0.259 312 T C -0.248 174.556 174.700 0.174 0.000 1.125 312 T CA -1.486 60.655 62.100 0.069 0.000 0.988 312 T CB 2.010 70.907 68.868 0.048 0.000 2.203 312 T HN -0.353 8.037 8.240 0.251 0.000 0.552 313 L N -3.233 118.053 121.223 0.106 0.000 5.044 313 L HA -0.196 4.187 4.340 0.072 0.000 0.412 313 L C -1.336 175.590 176.870 0.093 0.000 0.971 313 L CA 1.468 56.372 54.840 0.106 0.000 1.411 313 L CB -0.350 41.797 42.059 0.147 0.000 1.884 313 L HN 0.144 8.413 8.230 0.066 0.000 0.631 314 K N -2.804 117.636 120.400 0.068 0.000 3.307 314 K HA 0.095 4.439 4.320 0.041 0.000 0.188 314 K C -1.987 174.608 176.600 -0.010 0.000 1.063 314 K CA -0.363 55.947 56.287 0.039 0.000 0.949 314 K CB 0.057 32.600 32.500 0.071 0.000 0.707 314 K HN 0.042 8.223 8.250 0.048 0.098 0.441 315 E N 0.000 120.193 120.200 -0.012 0.000 2.725 315 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 315 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 315 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 315 E HN 0.000 8.362 8.360 0.003 0.000 0.440