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 1ggr_1_B DATA FIRST_RESID 301 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 301 M HA 0.000 4.537 4.480 0.095 0.000 0.227 301 M C 0.000 176.418 176.300 0.197 0.000 1.140 301 M CA 0.000 55.359 55.300 0.099 0.000 0.988 301 M CB 0.000 32.633 32.600 0.055 0.000 1.302 302 F N 3.331 123.270 119.950 -0.018 0.000 2.591 302 F HA 0.470 4.989 4.527 -0.014 0.000 0.309 302 F C -2.697 173.092 175.800 -0.019 0.000 1.098 302 F CA -0.396 57.592 58.000 -0.019 0.000 0.937 302 F CB 4.087 43.071 39.000 -0.027 0.000 1.250 302 F HN 0.264 8.672 8.300 0.179 0.000 0.447 303 Q N 3.506 122.842 119.800 -0.773 0.000 2.482 303 Q HA 0.794 5.069 4.340 -0.405 -0.178 0.286 303 Q C -1.941 173.696 176.000 -0.605 0.000 1.007 303 Q CA -1.568 53.927 55.803 -0.514 0.000 0.801 303 Q CB 4.220 32.817 28.738 -0.235 0.000 1.455 303 Q HN 0.193 7.863 8.270 -1.000 0.000 0.398 304 Q N -2.149 117.435 119.800 -0.361 0.000 2.391 304 Q HA 0.338 4.535 4.340 -0.238 0.000 0.279 304 Q C -2.169 173.754 176.000 -0.128 0.000 1.028 304 Q CA -0.890 54.766 55.803 -0.246 0.000 0.836 304 Q CB 4.916 33.528 28.738 -0.210 0.000 1.414 304 Q HN 0.522 8.635 8.270 -0.261 0.000 0.397 305 E N 2.741 122.887 120.200 -0.089 0.000 2.283 305 E HA 0.749 5.247 4.350 -0.058 -0.183 0.271 305 E C -0.981 175.595 176.600 -0.040 0.000 1.031 305 E CA -0.870 55.495 56.400 -0.058 0.000 0.868 305 E CB 1.871 31.541 29.700 -0.049 0.000 1.094 305 E HN 0.269 8.575 8.360 -0.090 0.000 0.401 306 V N 3.488 123.383 119.914 -0.033 0.000 2.932 306 V HA 0.350 4.459 4.120 -0.019 0.000 0.307 306 V C -2.142 173.934 176.094 -0.029 0.000 1.147 306 V CA -2.287 59.999 62.300 -0.023 0.000 0.951 306 V CB 4.180 35.998 31.823 -0.008 0.000 1.031 306 V HN 0.413 8.581 8.190 -0.037 0.000 0.426 307 T N 8.732 123.271 114.554 -0.024 0.000 2.845 307 T HA 0.290 4.770 4.350 -0.032 -0.150 0.288 307 T C -0.386 174.296 174.700 -0.029 0.000 0.980 307 T CA 0.243 62.327 62.100 -0.027 0.000 1.071 307 T CB 0.594 69.450 68.868 -0.020 0.000 0.941 307 T HN 0.107 8.336 8.240 -0.018 0.000 0.487 308 I N 7.796 128.343 120.570 -0.038 0.000 2.322 308 I HA -0.032 4.113 4.170 -0.042 0.000 0.292 308 I C 0.161 176.265 176.117 -0.022 0.000 1.060 308 I CA 0.081 61.357 61.300 -0.040 0.000 1.309 308 I CB 0.125 38.090 38.000 -0.058 0.000 1.415 308 I HN 0.584 8.770 8.210 -0.041 0.000 0.492 309 T N 5.995 120.542 114.554 -0.011 0.000 3.054 309 T HA 0.026 4.373 4.350 -0.006 0.000 0.255 309 T C -0.508 174.197 174.700 0.007 0.000 1.035 309 T CA -0.894 61.205 62.100 -0.003 0.000 0.941 309 T CB 0.131 68.999 68.868 -0.000 0.000 1.026 309 T HN 0.301 8.534 8.240 -0.012 0.000 0.533 310 A N 3.689 126.519 122.820 0.017 0.000 2.440 310 A HA 0.148 4.490 4.320 0.038 0.000 0.251 310 A C -0.858 176.745 177.584 0.033 0.000 1.089 310 A CA -1.255 50.807 52.037 0.041 0.000 0.779 310 A CB -0.372 18.676 19.000 0.080 0.000 1.022 310 A HN -0.360 7.796 8.150 0.010 0.000 0.492 311 P HA -0.238 4.287 4.420 -0.009 -0.110 0.216 311 P C -0.234 177.057 177.300 -0.016 0.000 1.154 311 P CA 2.347 65.441 63.100 -0.010 0.000 0.865 311 P CB 0.299 31.982 31.700 -0.028 0.000 0.789 312 N N -4.769 113.922 118.700 -0.016 0.000 2.320 312 N HA 0.099 4.826 4.740 -0.022 0.000 0.237 312 N C 0.753 176.313 175.510 0.083 0.000 1.129 312 N CA -0.932 52.111 53.050 -0.013 0.000 0.854 312 N CB -0.070 38.333 38.487 -0.141 0.000 1.083 312 N HN -0.020 8.354 8.380 -0.011 0.000 0.504 313 G N 0.004 108.846 108.800 0.071 0.000 2.574 313 G HA2 -0.427 3.543 3.960 0.016 0.000 0.282 313 G HA3 -0.427 3.701 3.960 0.018 -0.157 0.282 313 G C -0.800 174.146 174.900 0.076 0.000 1.257 313 G CA 0.298 45.425 45.100 0.045 0.000 0.956 313 G HN 0.122 8.250 8.290 0.047 0.190 0.560 314 L N 4.111 125.325 121.223 -0.016 0.000 2.423 314 L HA 0.094 4.352 4.340 -0.137 0.000 0.249 314 L C -0.645 176.181 176.870 -0.073 0.000 1.276 314 L CA -1.024 53.757 54.840 -0.099 0.000 1.199 314 L CB -0.931 41.023 42.059 -0.176 0.000 1.407 314 L HN -0.247 7.959 8.230 -0.039 0.000 0.410 315 H N 2.147 121.197 119.070 -0.033 0.000 2.465 315 H HA 0.023 4.563 4.556 -0.026 0.000 0.367 315 H C 1.023 176.346 175.328 -0.007 0.000 1.737 315 H CA -0.825 55.211 56.048 -0.020 0.000 1.447 315 H CB 0.260 30.014 29.762 -0.013 0.000 1.620 315 H HN -0.327 7.980 8.280 0.108 0.038 0.587 316 T N 0.660 115.265 114.554 0.085 0.000 2.570 316 T HA -0.446 3.908 4.350 0.007 0.000 0.266 316 T C 1.966 176.651 174.700 -0.025 0.000 1.071 316 T CA 4.867 66.984 62.100 0.029 0.000 1.172 316 T CB -0.551 68.359 68.868 0.070 0.000 0.864 316 T HN 0.263 8.619 8.240 0.193 0.000 0.421 317 R N 0.585 121.078 120.500 -0.012 0.000 2.081 317 R HA -0.083 4.258 4.340 0.002 0.000 0.235 317 R C -0.787 175.457 176.300 -0.094 0.000 1.131 317 R CA 4.811 60.895 56.100 -0.026 0.000 0.960 317 R CB -1.535 28.785 30.300 0.034 0.000 0.856 317 R HN 0.194 8.522 8.270 0.096 0.000 0.436 318 P HA -0.051 4.325 4.420 -0.073 0.000 0.221 318 P C 0.871 178.132 177.300 -0.066 0.000 1.150 318 P CA 1.966 64.961 63.100 -0.175 0.000 0.800 318 P CB -0.580 30.916 31.700 -0.341 0.000 0.787 319 A N -2.008 120.754 122.820 -0.096 0.000 1.930 319 A HA -0.198 4.134 4.320 0.021 0.000 0.217 319 A C 1.832 179.470 177.584 0.090 0.000 1.175 319 A CA 2.913 54.949 52.037 -0.001 0.000 0.627 319 A CB -0.967 18.007 19.000 -0.042 0.000 0.815 319 A HN 0.065 8.089 8.150 -0.178 0.019 0.443 320 A N -1.969 120.881 122.820 0.049 0.000 1.929 320 A HA -0.291 4.073 4.320 0.073 0.000 0.216 320 A C 2.270 179.896 177.584 0.070 0.000 1.176 320 A CA 2.889 54.963 52.037 0.061 0.000 0.628 320 A CB -0.736 18.286 19.000 0.038 0.000 0.816 320 A HN -0.353 7.803 8.150 0.010 0.000 0.444 321 Q N -1.000 118.839 119.800 0.065 0.000 2.119 321 Q HA -0.322 4.042 4.340 0.040 0.000 0.201 321 Q C 2.394 178.454 176.000 0.100 0.000 0.972 321 Q CA 2.705 58.546 55.803 0.063 0.000 0.847 321 Q CB 0.039 28.809 28.738 0.052 0.000 0.903 321 Q HN -0.388 7.832 8.270 0.045 0.077 0.433 322 F N 1.564 121.516 119.950 0.004 0.000 2.134 322 F HA -0.351 4.201 4.527 0.042 0.000 0.299 322 F C 1.200 177.027 175.800 0.045 0.000 1.097 322 F CA 3.553 61.569 58.000 0.026 0.000 1.264 322 F CB 0.344 39.347 39.000 0.005 0.000 1.001 322 F HN 0.035 8.488 8.300 0.256 0.000 0.479 323 V N 0.318 120.324 119.914 0.154 0.000 2.343 323 V HA -0.471 3.834 4.120 0.031 -0.167 0.247 323 V C 2.167 178.252 176.094 -0.016 0.000 1.051 323 V CA 4.187 66.527 62.300 0.066 0.000 1.036 323 V CB -0.566 31.333 31.823 0.126 0.000 0.654 323 V HN -0.193 8.155 8.190 0.263 0.000 0.451 324 K N -0.278 120.118 120.400 -0.006 0.000 2.057 324 K HA -0.367 3.941 4.320 -0.020 0.000 0.207 324 K C 1.953 178.513 176.600 -0.066 0.000 1.049 324 K CA 3.530 59.802 56.287 -0.026 0.000 0.931 324 K CB -0.183 32.310 32.500 -0.012 0.000 0.714 324 K HN -0.246 8.019 8.250 0.025 0.000 0.440 325 E N -1.636 118.514 120.200 -0.083 0.000 2.072 325 E HA -0.238 4.047 4.350 -0.108 0.000 0.191 325 E C 2.575 179.142 176.600 -0.055 0.000 0.985 325 E CA 2.637 58.984 56.400 -0.088 0.000 0.801 325 E CB 0.040 29.711 29.700 -0.049 0.000 0.750 325 E HN -0.584 7.731 8.360 -0.075 0.000 0.452 326 A N 0.507 123.253 122.820 -0.124 0.000 1.908 326 A HA -0.314 4.115 4.320 0.182 0.000 0.218 326 A C 2.033 179.663 177.584 0.077 0.000 1.181 326 A CA 3.184 55.217 52.037 -0.007 0.000 0.627 326 A CB -0.696 18.187 19.000 -0.196 0.000 0.818 326 A HN 0.102 8.098 8.150 -0.257 0.000 0.445 327 K N -3.935 116.458 120.400 -0.012 0.000 2.360 327 K HA -0.199 4.128 4.320 0.011 0.000 0.201 327 K C 1.636 178.184 176.600 -0.086 0.000 1.046 327 K CA 1.840 58.115 56.287 -0.021 0.000 0.945 327 K CB -0.168 32.316 32.500 -0.027 0.000 0.750 327 K HN -0.338 7.888 8.250 -0.039 0.000 0.464 328 G N -2.467 106.208 108.800 -0.209 0.000 2.650 328 G HA2 -0.031 3.774 3.960 -0.259 0.000 0.214 328 G HA3 -0.031 3.609 3.960 -0.533 0.000 0.214 328 G C -0.329 174.251 174.900 -0.535 0.000 1.136 328 G CA 0.016 44.877 45.100 -0.398 0.000 0.789 328 G HN -0.535 7.459 8.290 -0.193 0.181 0.536 329 F N -0.537 119.370 119.950 -0.071 0.000 2.425 329 F HA 0.283 4.842 4.527 -0.073 -0.076 0.331 329 F C 0.652 176.423 175.800 -0.047 0.000 1.085 329 F CA -1.699 56.260 58.000 -0.069 0.000 1.028 329 F CB 1.811 40.764 39.000 -0.078 0.000 1.177 329 F HN -0.638 7.494 8.300 -0.013 0.160 0.487 330 T N 0.843 115.483 114.554 0.143 0.000 2.985 330 T HA -0.088 4.293 4.350 0.051 0.000 0.266 330 T C 1.137 175.882 174.700 0.074 0.000 1.076 330 T CA 1.792 63.936 62.100 0.073 0.000 1.135 330 T CB 0.234 69.127 68.868 0.040 0.000 0.890 330 T HN 0.437 9.055 8.240 0.158 -0.283 0.480 331 S N 3.416 119.169 115.700 0.087 0.000 2.569 331 S HA -0.276 4.219 4.470 0.040 0.000 0.274 331 S C -0.536 174.093 174.600 0.049 0.000 1.353 331 S CA 2.208 60.439 58.200 0.052 0.000 1.023 331 S CB 0.704 63.921 63.200 0.028 0.000 0.876 331 S HN -0.539 8.115 8.310 0.120 -0.272 0.540 332 E N 2.550 122.771 120.200 0.036 0.000 2.290 332 E HA 0.073 4.447 4.350 0.040 0.000 0.277 332 E C -1.610 175.009 176.600 0.031 0.000 1.035 332 E CA -0.741 55.680 56.400 0.035 0.000 0.873 332 E CB 0.165 29.883 29.700 0.030 0.000 1.029 332 E HN -0.286 8.093 8.360 0.032 0.000 0.419 333 I N 6.766 127.357 120.570 0.036 0.000 2.498 333 I HA 0.618 4.985 4.170 0.020 -0.186 0.290 333 I C -0.349 175.798 176.117 0.050 0.000 1.032 333 I CA -1.292 60.027 61.300 0.031 0.000 1.073 333 I CB 3.223 41.236 38.000 0.021 0.000 1.251 333 I HN 0.309 8.545 8.210 0.043 0.000 0.426 334 T N 8.789 123.370 114.554 0.046 0.000 2.863 334 T HA 0.582 5.131 4.350 0.062 -0.162 0.285 334 T C -1.348 173.386 174.700 0.057 0.000 1.009 334 T CA -0.728 61.402 62.100 0.050 0.000 0.989 334 T CB 2.649 71.534 68.868 0.029 0.000 1.004 334 T HN 0.759 9.019 8.240 0.032 0.000 0.455 335 V N 6.266 126.219 119.914 0.066 0.000 2.398 335 V HA 0.587 4.915 4.120 0.043 -0.183 0.286 335 V C -1.113 174.987 176.094 0.010 0.000 1.026 335 V CA -1.578 60.750 62.300 0.046 0.000 0.868 335 V CB 1.232 33.087 31.823 0.054 0.000 0.982 335 V HN 0.999 9.230 8.190 0.068 0.000 0.443 336 T N 10.128 124.677 114.554 -0.009 0.000 2.809 336 T HA 0.666 5.235 4.350 -0.013 -0.226 0.284 336 T C -1.610 173.073 174.700 -0.028 0.000 0.992 336 T CA -0.754 61.336 62.100 -0.016 0.000 0.957 336 T CB 1.698 70.556 68.868 -0.016 0.000 0.942 336 T HN 0.689 8.922 8.240 -0.012 0.000 0.439 337 S N 5.519 121.201 115.700 -0.030 0.000 2.605 337 S HA 0.375 4.823 4.470 -0.037 0.000 0.308 337 S C -0.104 174.479 174.600 -0.029 0.000 1.113 337 S CA -2.075 56.103 58.200 -0.036 0.000 1.049 337 S CB 1.430 64.602 63.200 -0.047 0.000 1.001 337 S HN 0.761 9.055 8.310 -0.026 0.000 0.480 338 N N 8.908 127.592 118.700 -0.027 0.000 2.716 338 N HA -0.321 4.406 4.740 -0.021 0.000 0.250 338 N C -0.516 174.983 175.510 -0.018 0.000 1.033 338 N CA 1.143 54.180 53.050 -0.022 0.000 0.727 338 N CB -0.422 38.051 38.487 -0.022 0.000 0.950 338 N HN 1.233 9.596 8.380 -0.029 0.000 0.541 339 G N -5.531 103.259 108.800 -0.017 0.000 2.143 339 G HA2 -0.461 3.492 3.960 -0.012 0.000 0.249 339 G HA3 -0.461 3.493 3.960 -0.011 0.000 0.249 339 G C -1.321 173.573 174.900 -0.010 0.000 0.981 339 G CA 0.049 45.142 45.100 -0.013 0.000 0.665 339 G HN 0.239 8.506 8.290 -0.019 0.011 0.528 340 K N 0.803 121.195 120.400 -0.013 0.000 2.324 340 K HA 0.317 4.634 4.320 -0.005 0.000 0.253 340 K C -1.530 175.064 176.600 -0.009 0.000 0.932 340 K CA -1.254 55.027 56.287 -0.010 0.000 0.799 340 K CB 2.696 35.187 32.500 -0.015 0.000 1.154 340 K HN -0.347 7.732 8.250 -0.017 0.161 0.425 341 S N 2.047 117.747 115.700 -0.001 0.000 2.600 341 S HA 1.006 5.700 4.470 0.003 -0.223 0.300 341 S C -1.192 173.418 174.600 0.016 0.000 1.087 341 S CA -1.277 56.927 58.200 0.007 0.000 0.965 341 S CB 2.648 65.855 63.200 0.011 0.000 1.089 341 S HN 0.245 8.557 8.310 0.003 0.000 0.496 342 A N 2.461 125.296 122.820 0.025 0.000 2.574 342 A HA 0.461 4.809 4.320 0.047 0.000 0.297 342 A C -2.130 175.490 177.584 0.061 0.000 1.062 342 A CA -1.070 50.992 52.037 0.042 0.000 0.686 342 A CB 3.362 22.382 19.000 0.033 0.000 1.285 342 A HN 0.552 8.716 8.150 0.024 0.000 0.403 343 S N 1.358 117.100 115.700 0.070 0.000 2.533 343 S HA -0.043 4.620 4.470 0.069 -0.152 0.282 343 S C 1.825 176.490 174.600 0.108 0.000 1.304 343 S CA -0.301 57.946 58.200 0.078 0.000 1.063 343 S CB 0.654 63.898 63.200 0.074 0.000 0.881 343 S HN 0.331 8.684 8.310 0.072 0.000 0.493 344 A N 8.510 131.407 122.820 0.128 0.000 2.209 344 A HA -0.107 4.381 4.320 0.280 0.000 0.212 344 A C 0.262 177.931 177.584 0.142 0.000 1.158 344 A CA 1.769 53.929 52.037 0.206 0.000 0.742 344 A CB -0.172 18.957 19.000 0.216 0.000 0.790 344 A HN 0.770 8.873 8.150 0.105 0.110 0.472 345 K N -5.288 115.169 120.400 0.095 0.000 2.410 345 K HA 0.118 4.472 4.320 0.058 0.000 0.200 345 K C -0.768 175.882 176.600 0.082 0.000 1.023 345 K CA -0.610 55.719 56.287 0.070 0.000 1.149 345 K CB 0.337 32.868 32.500 0.051 0.000 0.859 345 K HN -0.439 7.794 8.250 0.090 0.071 0.514 346 S N -0.129 115.635 115.700 0.106 0.000 2.774 346 S HA 0.181 4.716 4.470 0.108 0.000 0.297 346 S C -0.425 174.255 174.600 0.134 0.000 1.143 346 S CA -1.723 56.548 58.200 0.119 0.000 1.090 346 S CB 0.951 64.225 63.200 0.123 0.000 1.019 346 S HN -0.691 7.607 8.310 0.119 0.083 0.482 347 L N 9.657 130.958 121.223 0.130 0.000 2.079 347 L HA -0.236 4.162 4.340 0.096 0.000 0.210 347 L C 0.119 177.054 176.870 0.108 0.000 1.081 347 L CA 2.796 57.702 54.840 0.111 0.000 0.752 347 L CB 0.044 42.164 42.059 0.103 0.000 0.896 347 L HN 0.585 8.887 8.230 0.120 0.000 0.433 348 F N -2.890 117.079 119.950 0.031 0.000 2.075 348 F HA -0.323 4.395 4.527 0.021 -0.178 0.297 348 F C 0.681 176.494 175.800 0.022 0.000 1.113 348 F CA 2.532 60.546 58.000 0.023 0.000 1.218 348 F CB -0.101 38.910 39.000 0.020 0.000 0.984 348 F HN -0.327 8.134 8.300 0.285 0.010 0.472 349 K N -3.126 117.362 120.400 0.147 0.000 2.148 349 K HA -0.257 4.054 4.320 -0.015 0.000 0.204 349 K C 2.152 178.717 176.600 -0.059 0.000 1.050 349 K CA 1.498 57.806 56.287 0.034 0.000 0.942 349 K CB -0.153 32.419 32.500 0.120 0.000 0.724 349 K HN -0.570 7.841 8.250 0.267 0.000 0.446 350 L N -1.357 119.852 121.223 -0.023 0.000 2.141 350 L HA -0.367 3.958 4.340 -0.026 0.000 0.209 350 L C 2.290 179.102 176.870 -0.096 0.000 1.094 350 L CA 2.996 57.815 54.840 -0.034 0.000 0.763 350 L CB -0.376 41.693 42.059 0.017 0.000 0.908 350 L HN -0.224 8.004 8.230 0.028 0.019 0.437 351 Q N -4.560 115.147 119.800 -0.155 0.000 2.437 351 Q HA -0.206 4.060 4.340 -0.123 0.000 0.210 351 Q C 1.130 177.010 176.000 -0.199 0.000 0.972 351 Q CA 1.935 57.629 55.803 -0.182 0.000 0.903 351 Q CB 0.122 28.710 28.738 -0.251 0.000 0.967 351 Q HN -0.552 7.498 8.270 -0.171 0.117 0.486 352 T N -5.908 108.521 114.554 -0.208 0.000 3.107 352 T HA -0.039 4.212 4.350 -0.165 0.000 0.249 352 T C 0.482 175.124 174.700 -0.096 0.000 1.096 352 T CA -0.016 61.987 62.100 -0.162 0.000 1.012 352 T CB 0.631 69.401 68.868 -0.162 0.000 0.977 352 T HN -0.503 7.419 8.240 -0.206 0.194 0.527 353 L N 1.799 122.970 121.223 -0.086 0.000 2.399 353 L HA 0.161 4.468 4.340 -0.054 0.000 0.265 353 L C 0.150 176.981 176.870 -0.064 0.000 1.089 353 L CA -0.857 53.944 54.840 -0.065 0.000 0.802 353 L CB 1.679 43.700 42.059 -0.062 0.000 1.180 353 L HN -0.760 7.245 8.230 -0.098 0.166 0.454 354 G N 0.119 108.887 108.800 -0.053 0.000 2.391 354 G HA2 0.137 4.068 3.960 -0.048 0.000 0.305 354 G HA3 0.137 4.072 3.960 -0.041 0.000 0.305 354 G C -1.128 173.739 174.900 -0.055 0.000 1.072 354 G CA -0.253 44.818 45.100 -0.049 0.000 1.016 354 G HN 0.201 8.462 8.290 -0.048 0.000 0.418 355 L N 5.331 126.518 121.223 -0.060 0.000 3.096 355 L HA 0.334 4.629 4.340 -0.076 0.000 0.272 355 L C -0.863 175.976 176.870 -0.052 0.000 1.311 355 L CA -1.664 53.132 54.840 -0.074 0.000 0.943 355 L CB -0.887 41.108 42.059 -0.107 0.000 1.348 355 L HN 0.060 8.256 8.230 -0.056 0.000 0.562 356 T N -2.519 112.012 114.554 -0.038 0.000 2.788 356 T HA 0.088 4.430 4.350 -0.013 0.000 0.280 356 T C -0.547 174.140 174.700 -0.022 0.000 0.984 356 T CA -2.343 59.743 62.100 -0.022 0.000 0.972 356 T CB 1.368 70.224 68.868 -0.021 0.000 1.039 356 T HN -0.599 7.556 8.240 -0.039 0.062 0.530 357 Q N 2.705 122.498 119.800 -0.012 0.000 2.315 357 Q HA -0.616 3.826 4.340 -0.011 -0.108 0.289 357 Q C 1.318 177.308 176.000 -0.017 0.000 1.044 357 Q CA 1.890 57.686 55.803 -0.011 0.000 0.920 357 Q CB 0.136 28.870 28.738 -0.006 0.000 1.214 357 Q HN 0.505 8.771 8.270 -0.007 0.000 0.392 358 G N 7.038 115.827 108.800 -0.018 0.000 2.175 358 G HA2 -0.396 3.553 3.960 -0.017 0.000 0.244 358 G HA3 -0.396 3.553 3.960 -0.017 0.000 0.244 358 G C -0.426 174.460 174.900 -0.024 0.000 0.982 358 G CA 0.057 45.146 45.100 -0.019 0.000 0.641 358 G HN 1.253 9.411 8.290 -0.018 0.121 0.527 359 T N 4.287 118.823 114.554 -0.030 0.000 2.832 359 T HA 0.082 4.414 4.350 -0.031 0.000 0.296 359 T C -0.835 173.841 174.700 -0.040 0.000 0.968 359 T CA 0.906 62.984 62.100 -0.036 0.000 1.107 359 T CB 0.838 69.679 68.868 -0.044 0.000 0.916 359 T HN -0.593 7.557 8.240 -0.031 0.071 0.517 360 V N 8.336 128.229 119.914 -0.036 0.000 2.406 360 V HA 0.279 4.541 4.120 -0.038 -0.164 0.272 360 V C -0.744 175.324 176.094 -0.044 0.000 1.043 360 V CA -0.497 61.781 62.300 -0.037 0.000 0.915 360 V CB 0.498 32.303 31.823 -0.031 0.000 0.988 360 V HN 0.430 8.600 8.190 -0.033 0.000 0.466 361 V N 4.289 124.172 119.914 -0.051 0.000 2.994 361 V HA 0.791 4.997 4.120 -0.048 -0.115 0.318 361 V C -1.278 174.789 176.094 -0.045 0.000 1.085 361 V CA -3.795 58.473 62.300 -0.053 0.000 0.998 361 V CB 2.032 33.811 31.823 -0.073 0.000 1.063 361 V HN 0.853 9.013 8.190 -0.051 0.000 0.447 362 T N 3.993 118.523 114.554 -0.040 0.000 2.797 362 T HA 0.353 4.801 4.350 -0.053 -0.130 0.279 362 T C -1.004 173.678 174.700 -0.029 0.000 0.991 362 T CA 0.050 62.124 62.100 -0.044 0.000 0.979 362 T CB 1.259 70.098 68.868 -0.049 0.000 0.943 362 T HN 0.457 8.562 8.240 -0.037 0.113 0.444 363 I N 8.290 128.840 120.570 -0.033 0.000 2.362 363 I HA 0.568 4.944 4.170 0.031 -0.187 0.289 363 I C -1.397 174.687 176.117 -0.055 0.000 0.994 363 I CA -1.164 60.136 61.300 -0.000 0.000 1.158 363 I CB 1.354 39.384 38.000 0.050 0.000 1.315 363 I HN 0.603 8.778 8.210 -0.058 0.000 0.451 364 S N 7.447 123.127 115.700 -0.034 0.000 2.542 364 S HA 0.975 5.582 4.470 -0.099 -0.197 0.293 364 S C -1.674 172.921 174.600 -0.009 0.000 1.089 364 S CA -1.441 56.729 58.200 -0.049 0.000 0.961 364 S CB 3.080 66.258 63.200 -0.036 0.000 1.062 364 S HN 0.491 8.799 8.310 -0.003 0.000 0.483 365 A N 0.747 123.575 122.820 0.013 0.000 2.539 365 A HA 0.881 5.396 4.320 0.017 -0.185 0.296 365 A C -2.461 175.152 177.584 0.047 0.000 1.073 365 A CA -1.480 50.573 52.037 0.026 0.000 0.700 365 A CB 4.266 23.271 19.000 0.009 0.000 1.296 365 A HN 1.060 9.121 8.150 0.021 0.102 0.405 366 E N 1.028 121.249 120.200 0.035 0.000 2.302 366 E HA 0.757 5.331 4.350 0.047 -0.196 0.263 366 E C -0.879 175.738 176.600 0.028 0.000 0.897 366 E CA -1.546 54.876 56.400 0.037 0.000 0.809 366 E CB 3.478 33.197 29.700 0.030 0.000 1.270 366 E HN 0.084 8.460 8.360 0.027 0.000 0.410 367 G N 4.832 113.648 108.800 0.025 0.000 2.317 367 G HA2 -0.023 3.948 3.960 0.019 0.000 0.293 367 G HA3 -0.023 3.952 3.960 0.025 0.000 0.293 367 G C -1.011 173.896 174.900 0.013 0.000 1.287 367 G CA 0.601 45.714 45.100 0.020 0.000 0.850 367 G HN 0.417 9.133 8.290 0.028 -0.409 0.515 368 E N 0.050 120.258 120.200 0.014 0.000 2.097 368 E HA -0.261 4.089 4.350 0.000 0.000 0.196 368 E C 0.000 176.601 176.600 0.002 0.000 1.000 368 E CA 3.039 59.443 56.400 0.007 0.000 0.804 368 E CB 0.169 29.877 29.700 0.012 0.000 0.740 368 E HN 0.455 8.826 8.360 0.018 0.000 0.454 369 D N -3.737 116.672 120.400 0.015 0.000 2.772 369 D HA 0.137 4.766 4.640 -0.019 0.000 0.272 369 D C 0.093 176.365 176.300 -0.047 0.000 1.314 369 D CA -1.507 52.494 54.000 0.002 0.000 0.835 369 D CB -1.369 39.479 40.800 0.080 0.000 1.080 369 D HN -0.649 7.740 8.370 0.032 0.000 0.482 370 E N -0.077 120.102 120.200 -0.034 0.000 2.160 370 E HA -0.533 3.792 4.350 -0.041 0.000 0.195 370 E C 1.258 177.856 176.600 -0.003 0.000 0.991 370 E CA 3.487 59.877 56.400 -0.016 0.000 0.810 370 E CB -0.323 29.403 29.700 0.043 0.000 0.742 370 E HN -0.665 7.617 8.360 -0.018 0.068 0.466 371 Q N -1.132 118.592 119.800 -0.127 0.000 2.096 371 Q HA -0.203 4.047 4.340 -0.150 0.000 0.197 371 Q C 2.167 178.102 176.000 -0.109 0.000 0.964 371 Q CA 2.817 58.441 55.803 -0.299 0.000 0.838 371 Q CB -1.158 27.167 28.738 -0.688 0.000 0.906 371 Q HN 0.367 8.548 8.270 -0.148 0.000 0.444 372 K N 1.141 121.453 120.400 -0.146 0.000 2.057 372 K HA -0.233 4.078 4.320 -0.015 0.000 0.207 372 K C 2.006 178.367 176.600 -0.399 0.000 1.049 372 K CA 3.086 59.272 56.287 -0.169 0.000 0.931 372 K CB -0.430 31.958 32.500 -0.186 0.000 0.714 372 K HN -0.278 7.880 8.250 -0.154 0.000 0.440 373 A N -1.242 121.209 122.820 -0.615 0.000 1.877 373 A HA -0.282 2.385 4.320 -2.755 0.000 0.216 373 A C 1.876 179.127 177.584 -0.554 0.000 1.186 373 A CA 3.242 54.517 52.037 -1.271 0.000 0.620 373 A CB -0.529 17.915 19.000 -0.927 0.000 0.822 373 A HN -0.102 7.812 8.150 -0.390 0.003 0.443 374 V N -1.861 117.956 119.914 -0.162 0.000 2.427 374 V HA -0.628 3.467 4.120 -0.042 0.000 0.248 374 V C 1.943 178.091 176.094 0.088 0.000 1.051 374 V CA 4.412 66.719 62.300 0.012 0.000 1.048 374 V CB -0.129 31.765 31.823 0.118 0.000 0.666 374 V HN -0.663 7.478 8.190 -0.083 0.000 0.456 375 E N -0.163 120.141 120.200 0.173 0.000 2.058 375 E HA -0.434 4.025 4.350 0.181 0.000 0.194 375 E C 2.688 179.397 176.600 0.181 0.000 0.997 375 E CA 3.565 60.092 56.400 0.212 0.000 0.801 375 E CB -0.277 29.577 29.700 0.257 0.000 0.746 375 E HN 0.045 8.504 8.360 0.165 0.000 0.450 376 H N -1.128 117.927 119.070 -0.025 0.000 2.395 376 H HA -0.164 4.433 4.556 0.067 0.000 0.299 376 H C 2.656 178.007 175.328 0.039 0.000 1.070 376 H CA 2.928 58.997 56.048 0.035 0.000 1.356 376 H CB 0.507 30.354 29.762 0.142 0.000 1.401 376 H HN -0.118 8.397 8.280 0.392 0.000 0.524 377 L N -1.072 120.216 121.223 0.109 0.000 2.240 377 L HA -0.128 4.296 4.340 0.139 0.000 0.211 377 L C 2.162 179.167 176.870 0.225 0.000 1.106 377 L CA 2.451 57.373 54.840 0.135 0.000 0.793 377 L CB -0.141 41.932 42.059 0.023 0.000 0.927 377 L HN -0.078 8.088 8.230 0.029 0.082 0.446 378 V N 0.391 120.387 119.914 0.135 0.000 2.453 378 V HA -0.576 3.611 4.120 0.112 0.000 0.247 378 V C 1.193 177.337 176.094 0.084 0.000 1.048 378 V CA 4.962 67.323 62.300 0.101 0.000 1.049 378 V CB -0.079 31.779 31.823 0.058 0.000 0.672 378 V HN 0.235 8.464 8.190 0.105 0.024 0.457 379 K N 0.282 120.722 120.400 0.067 0.000 2.025 379 K HA -0.299 4.038 4.320 0.028 0.000 0.207 379 K C 2.120 178.758 176.600 0.064 0.000 1.049 379 K CA 3.404 59.712 56.287 0.035 0.000 0.933 379 K CB -0.068 32.420 32.500 -0.020 0.000 0.714 379 K HN -0.866 7.418 8.250 0.068 0.007 0.438 380 L N 0.453 121.739 121.223 0.105 0.000 2.012 380 L HA -0.225 4.387 4.340 0.100 -0.212 0.210 380 L C 1.974 178.940 176.870 0.160 0.000 1.073 380 L CA 3.038 57.963 54.840 0.142 0.000 0.748 380 L CB -0.194 41.983 42.059 0.198 0.000 0.891 380 L HN 0.000 8.297 8.230 0.110 0.000 0.431 381 M N -1.937 117.781 119.600 0.196 0.000 2.159 381 M HA -0.454 4.062 4.480 0.061 0.000 0.263 381 M C 1.742 178.061 176.300 0.031 0.000 1.063 381 M CA 3.688 59.041 55.300 0.087 0.000 1.110 381 M CB -0.074 32.544 32.600 0.030 0.000 1.374 381 M HN -0.112 8.216 8.290 0.247 0.110 0.411 382 A N -2.643 120.201 122.820 0.039 0.000 2.016 382 A HA -0.081 4.244 4.320 0.007 0.000 0.217 382 A C 1.053 178.650 177.584 0.023 0.000 1.162 382 A CA 1.810 53.859 52.037 0.020 0.000 0.662 382 A CB -0.174 18.836 19.000 0.018 0.000 0.812 382 A HN -0.512 7.655 8.150 0.058 0.018 0.450 383 E N -2.275 117.945 120.200 0.034 0.000 2.112 383 E HA -0.154 4.211 4.350 0.025 0.000 0.190 383 E C 0.851 177.471 176.600 0.035 0.000 0.979 383 E CA 0.739 57.158 56.400 0.032 0.000 0.814 383 E CB 0.491 30.213 29.700 0.038 0.000 0.762 383 E HN -0.663 7.610 8.360 0.046 0.115 0.460 384 L N 0.328 121.575 121.223 0.039 0.000 2.559 384 L HA -0.191 4.170 4.340 0.035 0.000 0.274 384 L C -0.662 176.230 176.870 0.037 0.000 1.205 384 L CA 0.298 55.157 54.840 0.030 0.000 0.907 384 L CB -0.427 41.642 42.059 0.017 0.000 1.153 384 L HN -0.413 7.845 8.230 0.048 0.000 0.490 385 E N 0.000 120.236 120.200 0.060 0.000 2.725 385 E HA 0.000 4.399 4.350 0.081 0.000 0.291 385 E CA 0.000 56.462 56.400 0.103 0.000 0.976 385 E CB 0.000 29.751 29.700 0.084 0.000 0.812 385 E HN 0.000 8.390 8.360 0.051 0.000 0.440