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 1coo_1_A DATA FIRST_RESID 249 DATA SEQUENCE FDPILLRPVD DLELTVRSAN CLKAEAIHYI GDLVQRTEVE LLKTPNLGKK DATA SEQUENCE SLTEIKDVLA SRGLSLGMRL ENWPPASIAD 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 249 F HA 0.000 4.550 4.527 0.039 0.000 0.279 249 F C 0.000 175.819 175.800 0.032 0.000 0.967 249 F CA 0.000 58.015 58.000 0.025 0.000 1.383 249 F CB 0.000 39.004 39.000 0.007 0.000 1.145 250 D N 3.101 123.490 120.400 -0.020 0.000 2.277 250 D HA 0.324 4.980 4.640 0.028 0.000 0.249 250 D C -1.060 175.277 176.300 0.062 0.000 1.134 250 D CA -2.484 51.517 54.000 0.001 0.000 0.863 250 D CB 1.527 42.286 40.800 -0.068 0.000 1.143 250 D HN -0.063 8.120 8.370 -0.312 0.000 0.458 251 P HA -0.121 4.352 4.420 0.089 0.000 0.213 251 P C 0.886 178.234 177.300 0.080 0.000 1.170 251 P CA 1.846 64.991 63.100 0.075 0.000 0.889 251 P CB 0.330 32.063 31.700 0.055 0.000 0.782 252 I N -3.075 117.531 120.570 0.060 0.000 2.185 252 I HA -0.380 3.829 4.170 0.066 0.000 0.246 252 I C 0.630 176.803 176.117 0.093 0.000 1.088 252 I CA 2.224 63.561 61.300 0.062 0.000 1.347 252 I CB -0.996 37.026 38.000 0.036 0.000 1.041 252 I HN -0.053 8.184 8.210 0.045 0.000 0.415 253 L N -1.434 119.839 121.223 0.083 0.000 1.989 253 L HA -0.352 4.031 4.340 0.071 0.000 0.211 253 L C 1.821 178.887 176.870 0.326 0.000 1.071 253 L CA 2.521 57.433 54.840 0.120 0.000 0.749 253 L CB 0.023 42.103 42.059 0.034 0.000 0.890 253 L HN -0.529 7.957 8.230 0.051 -0.226 0.431 254 L N -5.770 115.627 121.223 0.291 0.000 2.191 254 L HA -0.359 4.153 4.340 0.286 0.000 0.212 254 L C 1.266 178.332 176.870 0.327 0.000 1.103 254 L CA 1.582 56.568 54.840 0.245 0.000 0.769 254 L CB -0.961 41.128 42.059 0.050 0.000 0.908 254 L HN -0.647 7.624 8.230 0.192 0.074 0.438 255 R N -1.480 119.179 120.500 0.264 0.000 2.811 255 R HA -0.063 4.409 4.340 0.220 0.000 0.265 255 R C -2.288 174.193 176.300 0.301 0.000 1.026 255 R CA -1.087 55.154 56.100 0.235 0.000 1.142 255 R CB 0.094 30.470 30.300 0.127 0.000 1.027 255 R HN -0.489 7.766 8.270 0.200 0.135 0.465 256 P HA 0.342 4.749 4.420 -0.241 -0.131 0.286 256 P C 0.276 177.559 177.300 -0.029 0.000 1.269 256 P CA -1.104 61.918 63.100 -0.130 0.000 0.787 256 P CB 0.817 32.334 31.700 -0.305 0.000 0.920 257 V N 0.105 120.013 119.914 -0.009 0.000 2.313 257 V HA -0.445 3.689 4.120 0.024 0.000 0.253 257 V C 1.628 177.722 176.094 0.000 0.000 1.070 257 V CA 3.916 66.223 62.300 0.012 0.000 1.057 257 V CB -0.930 30.904 31.823 0.020 0.000 0.653 257 V HN 0.134 8.241 8.190 -0.016 0.073 0.450 258 D N 0.607 120.999 120.400 -0.014 0.000 2.106 258 D HA -0.287 4.352 4.640 -0.002 0.000 0.191 258 D C 1.208 177.504 176.300 -0.007 0.000 0.997 258 D CA 3.376 57.370 54.000 -0.010 0.000 0.834 258 D CB -0.114 40.677 40.800 -0.016 0.000 0.956 258 D HN 0.009 8.356 8.370 -0.029 0.006 0.448 259 D N -1.448 118.946 120.400 -0.011 0.000 2.328 259 D HA 0.008 4.650 4.640 0.003 0.000 0.221 259 D C 1.170 177.479 176.300 0.015 0.000 1.072 259 D CA 0.295 54.296 54.000 0.002 0.000 0.850 259 D CB 0.381 41.182 40.800 0.002 0.000 0.922 259 D HN -0.423 7.862 8.370 -0.028 0.068 0.516 260 L N -1.465 119.768 121.223 0.017 0.000 2.450 260 L HA -0.104 4.259 4.340 0.039 0.000 0.224 260 L C 0.058 176.939 176.870 0.019 0.000 1.149 260 L CA 1.412 56.268 54.840 0.027 0.000 0.816 260 L CB 0.314 42.389 42.059 0.026 0.000 0.932 260 L HN -0.301 7.702 8.230 0.010 0.232 0.449 261 E N -5.257 114.951 120.200 0.013 0.000 2.957 261 E HA -0.431 3.924 4.350 0.008 0.000 0.287 261 E C -1.305 175.300 176.600 0.008 0.000 0.976 261 E CA 1.105 57.511 56.400 0.010 0.000 0.907 261 E CB -1.513 28.194 29.700 0.012 0.000 1.456 261 E HN -0.094 8.208 8.360 0.011 0.065 0.421 262 L N -2.865 118.362 121.223 0.007 0.000 2.977 262 L HA 0.179 4.521 4.340 0.004 0.000 0.175 262 L C 0.219 177.090 176.870 0.003 0.000 1.360 262 L CA -0.062 54.781 54.840 0.004 0.000 1.392 262 L CB 0.943 43.004 42.059 0.003 0.000 2.342 262 L HN -0.054 8.158 8.230 0.008 0.023 0.524 263 T N -0.783 113.772 114.554 0.001 0.000 2.801 263 T HA 0.056 4.406 4.350 0.001 0.000 0.324 263 T C 0.634 175.335 174.700 0.001 0.000 1.088 263 T CA -0.563 61.538 62.100 0.001 0.000 0.975 263 T CB 0.009 68.877 68.868 -0.000 0.000 1.316 263 T HN -0.243 7.997 8.240 0.001 0.000 0.533 264 V N 0.481 120.395 119.914 0.000 0.000 2.685 264 V HA -0.119 4.001 4.120 0.001 0.000 0.244 264 V C 1.402 177.496 176.094 0.000 0.000 1.054 264 V CA 2.571 64.871 62.300 0.000 0.000 1.076 264 V CB 0.226 32.049 31.823 0.000 0.000 0.725 264 V HN 0.029 8.220 8.190 0.000 0.000 0.467 265 R N -2.657 117.843 120.500 -0.001 0.000 2.280 265 R HA -0.099 4.240 4.340 -0.001 0.000 0.195 265 R C 0.503 176.802 176.300 -0.001 0.000 0.935 265 R CA 1.842 57.941 56.100 -0.001 0.000 1.033 265 R CB 0.026 30.326 30.300 -0.002 0.000 0.964 265 R HN 0.194 8.464 8.270 -0.001 0.000 0.489 266 S N -1.482 114.217 115.700 -0.001 0.000 2.297 266 S HA -0.080 4.389 4.470 -0.003 0.000 0.200 266 S C 0.965 175.565 174.600 0.000 0.000 1.011 266 S CA 1.871 60.070 58.200 -0.001 0.000 0.938 266 S CB -0.356 62.843 63.200 -0.002 0.000 0.924 266 S HN -0.428 7.841 8.310 -0.001 0.040 0.504 267 A N 2.567 125.388 122.820 0.002 0.000 1.865 267 A HA -0.419 3.904 4.320 0.006 0.000 0.217 267 A C 1.794 179.382 177.584 0.005 0.000 1.191 267 A CA 3.280 55.320 52.037 0.004 0.000 0.623 267 A CB -0.755 18.248 19.000 0.005 0.000 0.826 267 A HN 0.020 8.171 8.150 0.001 0.000 0.444 268 N N -1.728 116.974 118.700 0.003 0.000 2.018 268 N HA -0.331 4.559 4.740 0.003 -0.147 0.196 268 N C 1.603 177.115 175.510 0.004 0.000 1.043 268 N CA 3.886 56.937 53.050 0.003 0.000 0.856 268 N CB -0.141 38.347 38.487 0.001 0.000 1.042 268 N HN -0.266 8.116 8.380 0.002 0.000 0.423 269 C N -1.134 118.167 119.300 0.002 0.000 2.409 269 C HA -0.338 4.122 4.460 0.000 0.000 0.284 269 C C 1.848 176.840 174.990 0.004 0.000 1.354 269 C CA 3.218 62.237 59.018 0.001 0.000 1.787 269 C CB -0.266 27.474 27.740 -0.001 0.000 1.900 269 C HN -0.271 7.960 8.230 0.001 0.000 0.520 270 L N -0.713 120.514 121.223 0.006 0.000 2.044 270 L HA -0.379 3.965 4.340 0.007 0.000 0.205 270 L C 1.507 178.391 176.870 0.024 0.000 1.075 270 L CA 2.942 57.789 54.840 0.012 0.000 0.747 270 L CB -0.179 41.888 42.059 0.012 0.000 0.903 270 L HN -0.021 8.047 8.230 0.006 0.165 0.435 271 K N -1.467 118.949 120.400 0.027 0.000 2.283 271 K HA -0.265 4.217 4.320 0.079 -0.114 0.202 271 K C 2.175 178.784 176.600 0.015 0.000 1.048 271 K CA 2.403 58.716 56.287 0.042 0.000 0.948 271 K CB -0.950 31.573 32.500 0.037 0.000 0.742 271 K HN -0.251 8.011 8.250 0.019 0.000 0.458 272 A N -0.935 121.889 122.820 0.006 0.000 2.169 272 A HA 0.061 4.375 4.320 -0.009 0.000 0.212 272 A C 0.570 178.150 177.584 -0.007 0.000 1.153 272 A CA 1.677 53.712 52.037 -0.004 0.000 0.756 272 A CB -0.571 18.427 19.000 -0.003 0.000 0.813 272 A HN -0.530 7.470 8.150 0.008 0.154 0.471 273 E N -1.607 118.592 120.200 -0.001 0.000 2.405 273 E HA 0.022 4.368 4.350 -0.006 0.000 0.214 273 E C -0.597 176.001 176.600 -0.003 0.000 1.101 273 E CA -1.294 55.104 56.400 -0.003 0.000 1.254 273 E CB 0.302 30.002 29.700 -0.001 0.000 1.240 273 E HN -0.607 7.580 8.360 0.006 0.176 0.439 274 A N -3.725 119.087 122.820 -0.015 0.000 2.861 274 A HA -0.345 3.931 4.320 -0.074 0.000 0.261 274 A C -1.118 176.476 177.584 0.016 0.000 1.351 274 A CA 1.476 53.495 52.037 -0.030 0.000 0.904 274 A CB -1.253 17.736 19.000 -0.019 0.000 1.076 274 A HN -0.185 7.865 8.150 -0.021 0.088 0.729 275 I N -2.096 118.506 120.570 0.054 0.000 2.934 275 I HA 0.125 4.406 4.170 0.184 0.000 0.312 275 I C -1.245 174.990 176.117 0.197 0.000 1.342 275 I CA -1.408 59.969 61.300 0.128 0.000 0.946 275 I CB -0.817 37.216 38.000 0.055 0.000 2.034 275 I HN -0.816 7.363 8.210 0.033 0.050 0.604 276 H N -2.215 116.845 119.070 -0.017 0.000 2.563 276 H HA -0.147 4.357 4.556 -0.086 0.000 0.272 276 H C -1.494 173.728 175.328 -0.177 0.000 1.005 276 H CA -0.222 55.755 56.048 -0.118 0.000 1.171 276 H CB 0.159 29.803 29.762 -0.197 0.000 1.351 276 H HN -0.363 8.159 8.280 0.404 0.000 0.602 277 Y N -2.841 117.500 120.300 0.068 0.000 2.335 277 Y HA 0.101 4.733 4.550 -0.049 -0.112 0.338 277 Y C 0.483 176.372 175.900 -0.019 0.000 0.977 277 Y CA -2.013 56.085 58.100 -0.004 0.000 1.114 277 Y CB 1.411 39.988 38.460 0.196 0.000 1.182 277 Y HN -0.754 7.693 8.280 0.406 0.077 0.463 278 I N 1.391 122.071 120.570 0.184 0.000 2.657 278 I HA -0.285 3.888 4.170 0.006 0.000 0.261 278 I C 1.006 177.043 176.117 -0.134 0.000 1.212 278 I CA 2.870 64.188 61.300 0.030 0.000 1.453 278 I CB -1.147 36.879 38.000 0.044 0.000 1.092 278 I HN 0.134 8.498 8.210 0.256 0.000 0.452 279 G N 1.301 109.918 108.800 -0.305 0.000 2.433 279 G HA2 -0.464 3.082 3.960 -0.689 0.000 0.216 279 G HA3 -0.464 1.902 3.960 -2.656 0.000 0.216 279 G C 0.776 175.155 174.900 -0.869 0.000 1.186 279 G CA 2.529 46.982 45.100 -1.078 0.000 0.779 279 G HN -0.022 8.224 8.290 0.004 0.047 0.543 280 D N 1.869 121.849 120.400 -0.699 0.000 2.144 280 D HA -0.212 4.156 4.640 -0.454 0.000 0.199 280 D C 1.527 177.701 176.300 -0.210 0.000 0.984 280 D CA 2.922 56.698 54.000 -0.373 0.000 0.834 280 D CB 0.068 40.803 40.800 -0.109 0.000 0.955 280 D HN -0.778 7.246 8.370 -0.577 0.000 0.465 281 L N -1.384 119.752 121.223 -0.144 0.000 1.963 281 L HA -0.327 3.979 4.340 -0.057 0.000 0.220 281 L C 1.628 178.431 176.870 -0.112 0.000 1.076 281 L CA 2.865 57.652 54.840 -0.088 0.000 0.772 281 L CB -0.031 41.994 42.059 -0.056 0.000 0.892 281 L HN -0.408 7.670 8.230 -0.127 0.076 0.435 282 V N -5.939 113.887 119.914 -0.146 0.000 2.594 282 V HA -0.417 3.646 4.120 -0.095 0.000 0.253 282 V C 1.368 177.378 176.094 -0.139 0.000 1.069 282 V CA 2.467 64.688 62.300 -0.131 0.000 1.082 282 V CB -0.677 31.059 31.823 -0.146 0.000 0.680 282 V HN -0.412 7.675 8.190 -0.172 0.000 0.469 283 Q N -2.217 117.469 119.800 -0.190 0.000 2.294 283 Q HA -0.109 4.153 4.340 -0.130 0.000 0.256 283 Q C -0.676 175.259 176.000 -0.109 0.000 0.907 283 Q CA 0.254 55.959 55.803 -0.163 0.000 0.954 283 Q CB -0.656 27.937 28.738 -0.242 0.000 1.102 283 Q HN -0.489 7.491 8.270 -0.249 0.141 0.429 284 R N -1.809 118.640 120.500 -0.084 0.000 3.379 284 R HA 0.196 4.506 4.340 -0.049 0.000 0.189 284 R C -2.073 174.202 176.300 -0.043 0.000 1.353 284 R CA -1.213 54.854 56.100 -0.055 0.000 0.804 284 R CB 2.887 33.158 30.300 -0.048 0.000 1.496 284 R HN -0.764 7.338 8.270 -0.088 0.116 0.465 285 T N -3.054 111.480 114.554 -0.033 0.000 3.186 285 T HA 0.295 4.628 4.350 -0.029 0.000 0.320 285 T C -0.493 174.194 174.700 -0.022 0.000 0.955 285 T CA -0.681 61.403 62.100 -0.026 0.000 1.030 285 T CB 2.009 70.865 68.868 -0.021 0.000 1.013 285 T HN 0.066 8.288 8.240 -0.030 0.000 0.454 286 E N 5.479 125.666 120.200 -0.023 0.000 2.409 286 E HA -0.280 4.059 4.350 -0.018 0.000 0.198 286 E C 1.274 177.865 176.600 -0.015 0.000 1.024 286 E CA 2.829 59.218 56.400 -0.019 0.000 0.861 286 E CB -0.523 29.166 29.700 -0.019 0.000 0.788 286 E HN 0.638 8.982 8.360 -0.026 0.000 0.521 287 V N 0.036 119.941 119.914 -0.015 0.000 2.233 287 V HA -0.350 3.764 4.120 -0.011 0.000 0.247 287 V C 0.774 176.862 176.094 -0.010 0.000 1.050 287 V CA 3.026 65.319 62.300 -0.012 0.000 1.010 287 V CB -0.409 31.408 31.823 -0.011 0.000 0.637 287 V HN -0.066 8.054 8.190 -0.016 0.060 0.444 288 E N -2.188 118.005 120.200 -0.011 0.000 2.190 288 E HA -0.141 4.205 4.350 -0.008 0.000 0.191 288 E C 2.187 178.782 176.600 -0.009 0.000 0.978 288 E CA 1.845 58.239 56.400 -0.009 0.000 0.839 288 E CB 0.368 30.063 29.700 -0.009 0.000 0.787 288 E HN -0.389 7.964 8.360 -0.012 0.000 0.473 289 L N 0.778 121.994 121.223 -0.011 0.000 2.131 289 L HA -0.201 4.133 4.340 -0.009 0.000 0.210 289 L C 0.629 177.494 176.870 -0.009 0.000 1.092 289 L CA 2.812 57.646 54.840 -0.011 0.000 0.759 289 L CB 0.282 42.333 42.059 -0.013 0.000 0.903 289 L HN -0.147 8.075 8.230 -0.013 0.000 0.435 290 L N -5.242 115.975 121.223 -0.010 0.000 2.805 290 L HA -0.026 4.310 4.340 -0.008 0.000 0.237 290 L C -0.155 176.711 176.870 -0.007 0.000 1.252 290 L CA 0.028 54.862 54.840 -0.008 0.000 1.064 290 L CB -2.413 39.641 42.059 -0.009 0.000 1.361 290 L HN -0.444 7.659 8.230 -0.011 0.121 0.474 291 K N -3.993 116.403 120.400 -0.007 0.000 2.586 291 K HA 0.174 4.491 4.320 -0.005 0.000 0.198 291 K C -0.200 176.397 176.600 -0.005 0.000 1.170 291 K CA -0.683 55.601 56.287 -0.006 0.000 1.069 291 K CB 1.324 33.820 32.500 -0.006 0.000 0.944 291 K HN -0.555 7.579 8.250 -0.007 0.112 0.572 292 T N 2.909 117.459 114.554 -0.005 0.000 2.816 292 T HA 0.296 4.643 4.350 -0.005 0.000 0.282 292 T C -1.023 173.674 174.700 -0.004 0.000 0.993 292 T CA -1.822 60.275 62.100 -0.005 0.000 0.994 292 T CB 0.494 69.359 68.868 -0.005 0.000 1.025 292 T HN -0.612 7.624 8.240 -0.006 0.000 0.529 293 P HA 0.195 4.612 4.420 -0.003 0.000 0.259 293 P C -1.579 175.719 177.300 -0.003 0.000 1.480 293 P CA 0.586 63.684 63.100 -0.003 0.000 0.842 293 P CB -0.439 31.259 31.700 -0.003 0.000 1.513 294 N N -2.983 115.715 118.700 -0.003 0.000 2.297 294 N HA 0.083 4.821 4.740 -0.003 0.000 0.244 294 N C -1.872 173.636 175.510 -0.003 0.000 1.412 294 N CA 0.266 53.314 53.050 -0.003 0.000 0.837 294 N CB 1.475 39.960 38.487 -0.003 0.000 1.336 294 N HN -0.303 7.944 8.380 -0.004 0.131 0.508 295 L N -0.519 120.702 121.223 -0.004 0.000 2.790 295 L HA 0.319 4.656 4.340 -0.004 0.000 0.219 295 L C -1.199 175.669 176.870 -0.004 0.000 2.006 295 L CA -2.186 52.651 54.840 -0.004 0.000 2.500 295 L CB 1.850 43.906 42.059 -0.005 0.000 2.732 295 L HN -0.886 7.341 8.230 -0.004 0.000 0.605 296 G N -4.486 104.311 108.800 -0.004 0.000 2.325 296 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.297 296 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.297 296 G C -1.371 173.527 174.900 -0.005 0.000 1.448 296 G CA 0.131 45.228 45.100 -0.004 0.000 0.838 296 G HN -0.542 7.745 8.290 -0.005 0.000 0.579 297 K N -1.085 119.312 120.400 -0.005 0.000 2.067 297 K HA -0.120 4.197 4.320 -0.006 0.000 0.203 297 K C 1.677 178.274 176.600 -0.005 0.000 1.048 297 K CA 2.601 58.885 56.287 -0.005 0.000 0.954 297 K CB 0.272 32.769 32.500 -0.005 0.000 0.737 297 K HN 0.191 8.439 8.250 -0.004 0.000 0.444 298 K N -0.397 120.000 120.400 -0.004 0.000 2.286 298 K HA -0.226 4.091 4.320 -0.004 0.000 0.203 298 K C 2.227 178.825 176.600 -0.004 0.000 1.045 298 K CA 2.800 59.085 56.287 -0.004 0.000 0.935 298 K CB -0.879 31.619 32.500 -0.003 0.000 0.737 298 K HN 0.282 8.530 8.250 -0.004 0.000 0.460 299 S N -1.451 114.246 115.700 -0.005 0.000 2.395 299 S HA -0.212 4.255 4.470 -0.005 0.000 0.225 299 S C 1.321 175.916 174.600 -0.007 0.000 1.027 299 S CA 2.732 60.929 58.200 -0.005 0.000 0.965 299 S CB -0.089 63.108 63.200 -0.005 0.000 0.812 299 S HN -0.038 8.220 8.310 -0.005 0.049 0.482 300 L N 2.482 123.701 121.223 -0.008 0.000 2.127 300 L HA -0.240 4.093 4.340 -0.011 0.000 0.211 300 L C 1.340 178.204 176.870 -0.010 0.000 1.089 300 L CA 3.004 57.838 54.840 -0.009 0.000 0.757 300 L CB -0.548 41.505 42.059 -0.009 0.000 0.899 300 L HN -0.302 7.822 8.230 -0.007 0.102 0.434 301 T N -0.229 114.320 114.554 -0.008 0.000 2.788 301 T HA -0.368 3.977 4.350 -0.009 0.000 0.268 301 T C 2.296 176.991 174.700 -0.008 0.000 1.044 301 T CA 4.544 66.640 62.100 -0.008 0.000 1.139 301 T CB -0.881 67.983 68.868 -0.006 0.000 0.867 301 T HN -0.359 7.862 8.240 -0.007 0.015 0.454 302 E N 1.965 122.161 120.200 -0.007 0.000 2.008 302 E HA -0.155 4.191 4.350 -0.006 0.000 0.191 302 E C 2.078 178.673 176.600 -0.010 0.000 0.986 302 E CA 2.827 59.222 56.400 -0.007 0.000 0.807 302 E CB -0.533 29.164 29.700 -0.005 0.000 0.766 302 E HN -0.689 7.553 8.360 -0.007 0.114 0.450 303 I N -0.120 120.443 120.570 -0.011 0.000 2.185 303 I HA -0.616 3.545 4.170 -0.015 0.000 0.246 303 I C 1.757 177.863 176.117 -0.019 0.000 1.088 303 I CA 4.175 65.466 61.300 -0.015 0.000 1.347 303 I CB -0.181 37.810 38.000 -0.016 0.000 1.041 303 I HN -0.111 8.094 8.210 -0.009 0.000 0.415 304 K N -0.015 120.374 120.400 -0.017 0.000 2.057 304 K HA -0.374 3.932 4.320 -0.023 0.000 0.206 304 K C 1.799 178.389 176.600 -0.017 0.000 1.050 304 K CA 3.272 59.547 56.287 -0.019 0.000 0.935 304 K CB -0.363 32.128 32.500 -0.015 0.000 0.715 304 K HN -0.199 8.036 8.250 -0.015 0.006 0.439 305 D N -0.984 119.407 120.400 -0.014 0.000 2.182 305 D HA -0.251 4.382 4.640 -0.011 0.000 0.201 305 D C 2.374 178.666 176.300 -0.013 0.000 0.986 305 D CA 3.625 57.618 54.000 -0.012 0.000 0.847 305 D CB 0.135 40.930 40.800 -0.008 0.000 0.942 305 D HN -0.298 7.865 8.370 -0.012 0.199 0.467 306 V N -0.891 119.014 119.914 -0.016 0.000 2.535 306 V HA -0.240 3.871 4.120 -0.014 0.000 0.246 306 V C 1.861 177.938 176.094 -0.028 0.000 1.045 306 V CA 2.547 64.837 62.300 -0.018 0.000 1.058 306 V CB -0.483 31.331 31.823 -0.016 0.000 0.689 306 V HN -0.144 7.903 8.190 -0.016 0.133 0.461 307 L N -2.179 119.025 121.223 -0.032 0.000 2.465 307 L HA -0.247 4.062 4.340 -0.052 0.000 0.224 307 L C 0.826 177.675 176.870 -0.035 0.000 1.145 307 L CA 2.060 56.875 54.840 -0.041 0.000 0.834 307 L CB -0.799 41.234 42.059 -0.043 0.000 0.944 307 L HN -0.117 8.015 8.230 -0.028 0.080 0.451 308 A N -3.484 119.320 122.820 -0.026 0.000 2.259 308 A HA 0.307 4.613 4.320 -0.024 0.000 0.213 308 A C 1.237 178.810 177.584 -0.018 0.000 1.209 308 A CA 0.980 53.004 52.037 -0.022 0.000 0.910 308 A CB 0.480 19.469 19.000 -0.017 0.000 0.946 308 A HN -0.007 7.964 8.150 -0.024 0.165 0.497 309 S N -0.838 114.851 115.700 -0.017 0.000 2.593 309 S HA -0.036 4.427 4.470 -0.011 0.000 0.217 309 S C 0.475 175.066 174.600 -0.015 0.000 0.966 309 S CA 2.242 60.434 58.200 -0.013 0.000 0.914 309 S CB 0.210 63.404 63.200 -0.010 0.000 0.776 309 S HN -0.229 7.880 8.310 -0.019 0.190 0.523 310 R N -0.790 119.696 120.500 -0.022 0.000 2.668 310 R HA 0.172 4.500 4.340 -0.020 0.000 0.435 310 R C -1.131 175.148 176.300 -0.035 0.000 1.059 310 R CA -1.206 54.878 56.100 -0.027 0.000 1.073 310 R CB -0.057 30.223 30.300 -0.033 0.000 1.401 310 R HN -0.766 7.422 8.270 -0.026 0.067 0.590 311 G N 0.398 109.181 108.800 -0.029 0.000 2.371 311 G HA2 -0.356 3.590 3.960 -0.024 0.000 0.299 311 G HA3 -0.356 3.588 3.960 -0.026 0.000 0.299 311 G C -0.451 174.424 174.900 -0.042 0.000 1.014 311 G CA 1.263 46.346 45.100 -0.029 0.000 1.097 311 G HN -0.288 7.988 8.290 -0.023 0.000 0.512 312 L N -3.279 117.916 121.223 -0.046 0.000 2.293 312 L HA 0.476 4.776 4.340 -0.066 0.000 0.264 312 L C -0.651 176.190 176.870 -0.048 0.000 1.029 312 L CA -2.192 52.613 54.840 -0.059 0.000 0.897 312 L CB 3.359 45.374 42.059 -0.073 0.000 1.497 312 L HN -0.656 7.550 8.230 -0.040 0.000 0.495 313 S N -3.709 111.959 115.700 -0.053 0.000 2.615 313 S HA 0.100 4.548 4.470 -0.036 0.000 0.269 313 S C -1.330 173.241 174.600 -0.048 0.000 1.161 313 S CA -1.021 57.154 58.200 -0.043 0.000 0.817 313 S CB 2.286 65.466 63.200 -0.035 0.000 1.131 313 S HN -0.330 7.940 8.310 -0.067 0.000 0.467 314 L N 1.190 122.390 121.223 -0.039 0.000 2.455 314 L HA -0.294 4.019 4.340 -0.046 0.000 0.272 314 L C 1.328 178.173 176.870 -0.043 0.000 1.174 314 L CA 1.279 56.095 54.840 -0.040 0.000 0.869 314 L CB -0.988 41.053 42.059 -0.030 0.000 1.130 314 L HN 0.330 8.540 8.230 -0.032 0.000 0.474 315 G N 2.091 110.860 108.800 -0.052 0.000 2.212 315 G HA2 -0.460 3.474 3.960 -0.062 0.000 0.267 315 G HA3 -0.460 3.477 3.960 -0.039 0.000 0.267 315 G C -0.177 174.690 174.900 -0.054 0.000 1.002 315 G CA 0.971 46.040 45.100 -0.052 0.000 0.729 315 G HN 0.137 8.393 8.290 -0.057 0.000 0.517 316 M N 0.861 120.424 119.600 -0.062 0.000 2.982 316 M HA -0.328 4.128 4.480 -0.040 0.000 0.293 316 M C -0.680 175.581 176.300 -0.066 0.000 1.611 316 M CA 0.680 55.946 55.300 -0.057 0.000 1.576 316 M CB -1.463 31.099 32.600 -0.064 0.000 1.555 316 M HN -0.664 7.448 8.290 -0.067 0.137 0.485 317 R N 5.193 125.668 120.500 -0.043 0.000 2.494 317 R HA -0.260 4.048 4.340 -0.054 0.000 0.291 317 R C -0.440 175.855 176.300 -0.008 0.000 0.953 317 R CA 0.992 57.075 56.100 -0.029 0.000 1.098 317 R CB 0.464 30.765 30.300 0.002 0.000 0.911 317 R HN -0.172 8.068 8.270 -0.032 0.011 0.407 318 L N 2.403 123.624 121.223 -0.003 0.000 2.482 318 L HA 0.021 4.369 4.340 0.012 0.000 0.242 318 L C 0.806 177.807 176.870 0.218 0.000 1.210 318 L CA -0.147 54.739 54.840 0.077 0.000 0.819 318 L CB 0.677 42.805 42.059 0.115 0.000 1.203 318 L HN -0.243 7.959 8.230 -0.047 0.000 0.495 319 E N 0.429 120.855 120.200 0.376 0.000 4.472 319 E HA -0.218 4.262 4.350 0.218 0.000 0.578 319 E C 0.250 177.025 176.600 0.291 0.000 0.804 319 E CA 1.145 57.751 56.400 0.343 0.000 3.893 319 E CB 0.334 30.299 29.700 0.442 0.000 2.177 319 E HN 0.172 8.798 8.360 0.443 0.000 0.334 320 N N 1.560 120.369 118.700 0.181 0.000 2.671 320 N HA -0.108 4.711 4.740 0.132 0.000 0.274 320 N C -1.398 174.201 175.510 0.148 0.000 1.188 320 N CA 0.597 53.715 53.050 0.112 0.000 1.065 320 N CB -1.313 37.175 38.487 0.002 0.000 1.415 320 N HN 0.134 8.582 8.380 0.114 0.000 0.511 321 W N 5.030 126.379 121.300 0.081 0.000 2.261 321 W HA 0.132 4.858 4.660 0.110 0.000 0.323 321 W C -2.018 174.507 176.519 0.009 0.000 1.243 321 W CA -2.024 55.366 57.345 0.075 0.000 1.210 321 W CB 0.413 29.921 29.460 0.079 0.000 1.149 321 W HN -0.343 8.050 8.180 0.402 0.029 0.562 322 P HA 0.352 3.169 4.420 -2.672 0.000 0.279 322 P C -2.353 174.548 177.300 -0.666 0.000 1.276 322 P CA -1.883 60.367 63.100 -1.418 0.000 0.801 322 P CB -1.132 29.747 31.700 -1.369 0.000 1.127 323 P HA 0.013 4.100 4.420 -0.555 0.000 0.297 323 P C -0.512 176.555 177.300 -0.388 0.000 1.303 323 P CA -0.941 61.847 63.100 -0.520 0.000 0.753 323 P CB 0.650 32.070 31.700 -0.466 0.000 1.281 324 A N -3.348 119.283 122.820 -0.315 0.000 2.370 324 A HA 0.027 4.227 4.320 -0.201 0.000 0.238 324 A C 0.074 177.554 177.584 -0.174 0.000 1.289 324 A CA 0.861 52.770 52.037 -0.214 0.000 0.885 324 A CB -0.677 18.217 19.000 -0.176 0.000 0.961 324 A HN 0.070 8.007 8.150 -0.355 0.000 0.499 325 S N -2.152 113.433 115.700 -0.192 0.000 2.743 325 S HA -0.044 4.367 4.470 -0.098 0.000 0.230 325 S C -0.256 174.274 174.600 -0.116 0.000 0.950 325 S CA 1.217 59.340 58.200 -0.128 0.000 0.976 325 S CB -0.525 62.614 63.200 -0.103 0.000 0.779 325 S HN -0.087 7.974 8.310 -0.251 0.098 0.487 326 I N -0.167 120.322 120.570 -0.134 0.000 2.944 326 I HA 0.140 4.279 4.170 -0.052 0.000 0.330 326 I C -1.299 174.777 176.117 -0.068 0.000 1.482 326 I CA -0.076 61.169 61.300 -0.091 0.000 0.880 326 I CB 0.577 38.501 38.000 -0.128 0.000 1.728 326 I HN -0.499 7.505 8.210 -0.157 0.112 0.561 327 A N 1.257 124.040 122.820 -0.062 0.000 2.938 327 A HA 0.246 4.542 4.320 -0.040 0.000 0.344 327 A C -0.723 176.843 177.584 -0.031 0.000 1.142 327 A CA 0.136 52.145 52.037 -0.047 0.000 0.841 327 A CB -0.650 18.314 19.000 -0.059 0.000 1.083 327 A HN 0.237 8.347 8.150 -0.066 0.000 0.479 328 D N 0.223 120.612 120.400 -0.018 0.000 2.473 328 D HA 0.080 4.711 4.640 -0.015 0.000 0.242 328 D C -0.009 176.287 176.300 -0.006 0.000 1.106 328 D CA 0.654 54.647 54.000 -0.012 0.000 0.854 328 D CB 1.208 42.004 40.800 -0.007 0.000 1.192 328 D HN 0.489 8.850 8.370 -0.014 0.000 0.503 329 E N 0.000 120.199 120.200 -0.002 0.000 0.000 329 E HA 0.000 4.351 4.350 0.001 0.000 0.000 329 E CA 0.000 56.401 56.400 0.002 0.000 0.000 329 E CB 0.000 29.706 29.700 0.010 0.000 0.000 329 E HN 0.000 8.359 8.360 -0.002 0.000 0.000