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 2hgn_4_A DATA FIRST_RESID 287 DATA SEQUENCE TGHCVHMRGL PYKATENDIY NFFSPLNPVR VHIEIGPDGR VTGEADVEFA DATA SEQUENCE THEEAVAAMS KDRANMQHRY IELFLNSTTG A 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 287 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 287 T C 0.000 174.704 174.700 0.007 0.000 1.109 287 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 287 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 288 G N -0.027 108.787 108.800 0.024 0.000 2.322 288 G HA2 0.012 4.016 3.960 0.073 0.000 0.295 288 G HA3 0.012 4.003 3.960 0.052 0.000 0.295 288 G C -2.287 172.675 174.900 0.104 0.000 1.369 288 G CA 0.155 45.292 45.100 0.063 0.000 0.821 288 G HN -0.830 7.471 8.290 0.019 0.000 0.536 289 H N -0.109 118.997 119.070 0.062 0.000 2.765 289 H HA -0.032 4.572 4.556 0.079 0.000 0.385 289 H C -0.503 174.867 175.328 0.069 0.000 1.562 289 H CA 2.759 58.860 56.048 0.088 0.000 1.473 289 H CB 1.888 31.737 29.762 0.144 0.000 1.536 289 H HN 0.273 8.716 8.280 0.271 0.000 0.610 290 C N -5.746 113.372 119.300 -0.304 0.000 3.288 290 C HA 0.809 5.454 4.460 0.086 -0.133 0.318 290 C C -2.511 172.514 174.990 0.059 0.000 1.356 290 C CA -3.005 55.988 59.018 -0.041 0.000 1.359 290 C CB 4.357 32.069 27.740 -0.046 0.000 1.688 290 C HN 0.028 7.592 8.230 -1.111 0.000 0.467 291 V N -2.781 117.260 119.914 0.211 0.000 2.841 291 V HA 0.400 4.727 4.120 0.346 0.000 0.310 291 V C -2.023 174.296 176.094 0.375 0.000 1.090 291 V CA -0.880 61.634 62.300 0.356 0.000 0.930 291 V CB 3.545 35.667 31.823 0.497 0.000 1.014 291 V HN 0.868 9.032 8.190 0.138 0.109 0.425 292 H N 5.737 124.977 119.070 0.283 0.000 2.479 292 H HA 0.624 5.510 4.556 0.192 -0.215 0.335 292 H C -1.433 174.044 175.328 0.248 0.000 1.142 292 H CA -2.401 53.787 56.048 0.234 0.000 1.234 292 H CB 3.298 33.179 29.762 0.198 0.000 1.503 292 H HN 0.731 9.296 8.280 0.474 0.000 0.510 293 M N 3.505 122.891 119.600 -0.356 0.000 2.324 293 M HA 0.672 5.240 4.480 -0.247 -0.236 0.288 293 M C -1.474 174.609 176.300 -0.360 0.000 1.097 293 M CA -0.627 54.497 55.300 -0.293 0.000 0.928 293 M CB 3.980 36.494 32.600 -0.143 0.000 1.648 293 M HN 0.668 8.834 8.290 -0.206 0.000 0.460 294 R N -0.531 119.809 120.500 -0.267 0.000 2.698 294 R HA 0.668 5.118 4.340 -0.100 -0.171 0.275 294 R C -0.060 176.173 176.300 -0.112 0.000 1.001 294 R CA -1.129 54.887 56.100 -0.140 0.000 0.896 294 R CB 4.033 34.289 30.300 -0.073 0.000 1.218 294 R HN 0.022 8.148 8.270 -0.239 0.000 0.462 295 G N 1.247 110.001 108.800 -0.077 0.000 2.131 295 G HA2 -0.419 3.518 3.960 -0.040 0.000 0.223 295 G HA3 -0.419 3.506 3.960 -0.058 0.000 0.223 295 G C -0.650 174.169 174.900 -0.134 0.000 0.990 295 G CA -0.182 44.873 45.100 -0.074 0.000 0.671 295 G HN 0.157 8.413 8.290 -0.058 0.000 0.521 296 L N 0.802 121.935 121.223 -0.150 0.000 2.499 296 L HA 0.025 4.210 4.340 -0.259 0.000 0.281 296 L C -1.381 175.363 176.870 -0.209 0.000 1.234 296 L CA -0.644 54.081 54.840 -0.193 0.000 0.839 296 L CB -0.528 41.445 42.059 -0.143 0.000 1.104 296 L HN -0.419 7.740 8.230 -0.118 0.000 0.500 297 P HA 0.106 4.197 4.420 -0.547 0.000 0.274 297 P C 0.726 177.807 177.300 -0.365 0.000 1.256 297 P CA -0.597 62.224 63.100 -0.465 0.000 0.795 297 P CB 0.832 32.227 31.700 -0.509 0.000 1.038 298 Y N -2.185 118.088 120.300 -0.044 0.000 2.497 298 Y HA -0.343 4.242 4.550 -0.031 -0.054 0.292 298 Y C 0.677 176.558 175.900 -0.031 0.000 1.137 298 Y CA 2.508 60.589 58.100 -0.033 0.000 1.285 298 Y CB -1.513 36.931 38.460 -0.026 0.000 0.991 298 Y HN 0.442 7.681 8.280 -1.734 0.000 0.556 299 K N -2.766 117.631 120.400 -0.005 0.000 2.458 299 K HA -0.068 4.285 4.320 0.055 0.000 0.194 299 K C -0.623 175.956 176.600 -0.035 0.000 1.024 299 K CA -1.396 54.895 56.287 0.007 0.000 1.108 299 K CB -2.097 30.409 32.500 0.010 0.000 0.846 299 K HN -0.402 7.679 8.250 -0.223 0.035 0.518 300 A N 1.336 124.119 122.820 -0.062 0.000 2.540 300 A HA -0.126 4.380 4.320 -0.054 -0.219 0.239 300 A C -0.864 176.708 177.584 -0.020 0.000 1.061 300 A CA 1.018 53.025 52.037 -0.050 0.000 0.758 300 A CB 0.521 19.481 19.000 -0.065 0.000 0.991 300 A HN -0.307 7.623 8.150 -0.084 0.169 0.502 301 T N 3.966 118.512 114.554 -0.013 0.000 2.843 301 T HA 0.292 4.641 4.350 -0.002 0.000 0.302 301 T C 0.466 175.175 174.700 0.014 0.000 1.232 301 T CA -1.232 60.867 62.100 -0.003 0.000 1.009 301 T CB 3.957 72.822 68.868 -0.006 0.000 1.254 301 T HN -0.415 7.817 8.240 -0.014 0.000 0.504 302 E N 3.234 123.457 120.200 0.038 0.000 2.070 302 E HA -0.537 3.878 4.350 0.109 0.000 0.197 302 E C 1.667 178.345 176.600 0.130 0.000 1.004 302 E CA 4.008 60.471 56.400 0.106 0.000 0.805 302 E CB -0.980 28.793 29.700 0.121 0.000 0.744 302 E HN 0.647 9.024 8.360 0.029 0.000 0.451 303 N N -3.381 115.318 118.700 -0.003 0.000 2.270 303 N HA -0.281 3.969 4.740 -0.817 0.000 0.181 303 N C 1.866 177.124 175.510 -0.421 0.000 1.016 303 N CA 2.778 55.615 53.050 -0.354 0.000 0.870 303 N CB -0.839 37.537 38.487 -0.185 0.000 0.979 303 N HN 0.023 8.420 8.380 0.028 0.000 0.431 304 D N 0.377 120.684 120.400 -0.155 0.000 2.123 304 D HA -0.309 4.278 4.640 -0.089 0.000 0.196 304 D C 1.876 178.182 176.300 0.010 0.000 0.992 304 D CA 3.049 57.004 54.000 -0.075 0.000 0.833 304 D CB 0.007 40.788 40.800 -0.032 0.000 0.954 304 D HN -0.062 8.152 8.370 -0.087 0.104 0.455 305 I N -3.770 116.836 120.570 0.060 0.000 2.286 305 I HA -0.256 4.152 4.170 0.396 0.000 0.245 305 I C 1.409 177.646 176.117 0.201 0.000 1.104 305 I CA 3.526 64.951 61.300 0.208 0.000 1.397 305 I CB -0.184 37.906 38.000 0.150 0.000 1.072 305 I HN -0.210 8.018 8.210 0.030 0.000 0.417 306 Y N -1.455 118.949 120.300 0.174 0.000 2.420 306 Y HA -0.208 4.662 4.550 0.533 0.000 0.292 306 Y C 0.926 176.923 175.900 0.161 0.000 1.119 306 Y CA 1.021 59.282 58.100 0.267 0.000 1.229 306 Y CB -0.437 38.142 38.460 0.197 0.000 1.026 306 Y HN -0.554 7.818 8.280 0.153 0.000 0.554 307 N N 0.315 118.890 118.700 -0.207 0.000 2.446 307 N HA -0.197 4.701 4.740 0.033 -0.138 0.179 307 N C 0.656 176.176 175.510 0.015 0.000 1.054 307 N CA 1.437 54.422 53.050 -0.108 0.000 0.905 307 N CB 0.604 38.935 38.487 -0.260 0.000 0.973 307 N HN -0.473 7.600 8.380 -0.512 0.000 0.448 308 F N -0.339 119.625 119.950 0.022 0.000 2.098 308 F HA -0.267 4.269 4.527 0.015 0.000 0.294 308 F C 0.708 176.589 175.800 0.136 0.000 1.107 308 F CA 1.427 59.447 58.000 0.032 0.000 1.234 308 F CB -0.058 38.918 39.000 -0.040 0.000 1.002 308 F HN -0.815 7.387 8.300 0.085 0.149 0.472 309 F N 0.255 119.400 119.950 -1.340 0.000 2.041 309 F HA -0.441 2.899 4.527 -1.979 0.000 0.296 309 F C 0.393 175.910 175.800 -0.472 0.000 1.147 309 F CA 3.637 60.911 58.000 -1.209 0.000 1.214 309 F CB 0.325 39.007 39.000 -0.530 0.000 0.947 309 F HN -0.285 7.424 8.300 -0.986 0.000 0.511 310 S N -6.645 109.024 115.700 -0.050 0.000 2.790 310 S HA 0.327 4.788 4.470 -0.015 0.000 0.292 310 S C -1.685 172.913 174.600 -0.003 0.000 1.197 310 S CA -1.334 56.839 58.200 -0.045 0.000 0.851 310 S CB -0.150 62.985 63.200 -0.108 0.000 1.217 310 S HN -0.725 7.599 8.310 0.024 0.000 0.526 311 P HA -0.039 4.407 4.420 0.043 0.000 0.310 311 P C -1.487 175.828 177.300 0.025 0.000 1.512 311 P CA 0.449 63.557 63.100 0.014 0.000 0.753 311 P CB -1.372 30.324 31.700 -0.007 0.000 1.608 312 L N -2.445 118.802 121.223 0.041 0.000 2.479 312 L HA -0.025 4.326 4.340 -0.100 -0.071 0.248 312 L C -0.367 176.596 176.870 0.156 0.000 1.205 312 L CA -0.262 54.582 54.840 0.007 0.000 0.817 312 L CB 1.039 43.016 42.059 -0.137 0.000 1.162 312 L HN -0.397 7.754 8.230 0.070 0.121 0.486 313 N N 0.172 118.923 118.700 0.084 0.000 2.690 313 N HA 0.398 5.053 4.740 -0.142 0.000 0.255 313 N C -2.727 172.796 175.510 0.022 0.000 1.195 313 N CA -2.033 51.010 53.050 -0.012 0.000 0.790 313 N CB 2.156 40.642 38.487 -0.001 0.000 1.216 313 N HN 0.474 9.306 8.380 0.025 -0.437 0.528 314 P HA -0.059 4.340 4.420 -0.228 -0.117 0.263 314 P C -0.070 177.048 177.300 -0.304 0.000 1.195 314 P CA 0.026 62.881 63.100 -0.408 0.000 0.762 314 P CB 0.445 31.635 31.700 -0.850 0.000 0.799 315 V N -1.866 117.955 119.914 -0.154 0.000 3.380 315 V HA -0.019 4.047 4.120 -0.091 0.000 0.268 315 V C -0.171 175.861 176.094 -0.104 0.000 1.168 315 V CA 1.026 63.267 62.300 -0.098 0.000 1.156 315 V CB 0.628 32.428 31.823 -0.038 0.000 0.785 315 V HN 0.140 8.268 8.190 -0.104 0.000 0.487 316 R N -2.133 118.277 120.500 -0.151 0.000 2.692 316 R HA 0.272 4.567 4.340 -0.075 0.000 0.269 316 R C -2.904 173.312 176.300 -0.141 0.000 1.030 316 R CA -0.949 55.086 56.100 -0.108 0.000 0.882 316 R CB 4.535 34.795 30.300 -0.067 0.000 1.250 316 R HN -0.415 7.661 8.270 -0.220 0.062 0.465 317 V N -0.916 118.966 119.914 -0.052 0.000 2.971 317 V HA 0.223 4.319 4.120 -0.039 0.000 0.309 317 V C -1.465 174.680 176.094 0.085 0.000 1.130 317 V CA -0.808 61.490 62.300 -0.004 0.000 0.964 317 V CB 3.171 35.020 31.823 0.043 0.000 1.029 317 V HN 0.270 8.450 8.190 -0.016 0.000 0.427 318 H N 7.492 126.566 119.070 0.007 0.000 2.423 318 H HA 0.279 4.848 4.556 0.022 0.000 0.237 318 H C -1.724 173.630 175.328 0.044 0.000 1.391 318 H CA -1.852 54.210 56.048 0.024 0.000 1.453 318 H CB 0.808 30.580 29.762 0.018 0.000 1.484 318 H HN 0.826 9.081 8.280 0.120 0.097 0.505 319 I N 4.161 124.599 120.570 -0.219 0.000 2.496 319 I HA -0.028 4.040 4.170 -0.170 0.000 0.285 319 I C -1.082 174.838 176.117 -0.329 0.000 1.080 319 I CA -0.212 60.962 61.300 -0.209 0.000 1.404 319 I CB 0.708 38.668 38.000 -0.066 0.000 1.403 319 I HN -0.082 8.073 8.210 -0.092 0.000 0.539 320 E N 7.420 127.461 120.200 -0.265 0.000 2.354 320 E HA 0.218 4.489 4.350 -0.131 0.000 0.283 320 E C -2.459 174.099 176.600 -0.070 0.000 0.938 320 E CA -0.412 55.877 56.400 -0.185 0.000 0.777 320 E CB 2.814 32.357 29.700 -0.262 0.000 1.222 320 E HN 0.141 8.383 8.360 -0.197 0.000 0.423 321 I N 0.692 121.245 120.570 -0.029 0.000 2.192 321 I HA 0.042 4.218 4.170 0.009 0.000 0.314 321 I C -0.360 175.762 176.117 0.008 0.000 2.565 321 I CA -0.508 60.792 61.300 -0.000 0.000 0.976 321 I CB 2.812 40.815 38.000 0.004 0.000 1.882 321 I HN 0.157 8.349 8.210 -0.029 0.000 0.681 322 G N 1.678 110.487 108.800 0.016 0.000 2.900 322 G HA2 -0.348 3.623 3.960 0.017 0.000 0.250 322 G HA3 -0.348 3.624 3.960 0.020 0.000 0.250 322 G C -0.825 174.084 174.900 0.014 0.000 1.141 322 G CA 3.179 48.289 45.100 0.017 0.000 0.756 322 G HN 0.486 8.788 8.290 0.019 0.000 0.767 323 P HA 0.101 4.527 4.420 0.011 0.000 0.213 323 P C -0.183 177.123 177.300 0.010 0.000 1.169 323 P CA 1.882 64.989 63.100 0.012 0.000 0.885 323 P CB 0.460 32.167 31.700 0.012 0.000 0.779 324 D N -4.849 115.555 120.400 0.008 0.000 2.682 324 D HA 0.006 4.646 4.640 -0.001 0.000 0.291 324 D C -0.951 175.343 176.300 -0.010 0.000 1.585 324 D CA -0.268 53.732 54.000 0.001 0.000 0.845 324 D CB 0.560 41.363 40.800 0.006 0.000 1.323 324 D HN -0.419 7.958 8.370 0.011 0.000 0.438 325 G N -1.270 107.525 108.800 -0.009 0.000 2.205 325 G HA2 -0.260 3.652 3.960 -0.026 0.000 0.180 325 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.180 325 G C -0.773 174.129 174.900 0.003 0.000 1.004 325 G CA 0.283 45.374 45.100 -0.016 0.000 0.670 325 G HN -0.556 7.626 8.290 -0.001 0.107 0.496 326 R N -2.027 118.489 120.500 0.026 0.000 2.831 326 R HA 0.193 4.668 4.340 0.056 -0.102 0.337 326 R C -1.208 175.158 176.300 0.110 0.000 1.200 326 R CA -0.689 55.447 56.100 0.060 0.000 1.088 326 R CB -1.111 29.219 30.300 0.051 0.000 1.397 326 R HN 0.020 8.303 8.270 0.021 0.000 0.581 327 V N -1.490 118.483 119.914 0.098 0.000 3.658 327 V HA 0.192 4.446 4.120 0.223 0.000 0.197 327 V C 0.043 176.213 176.094 0.126 0.000 1.295 327 V CA 1.179 63.563 62.300 0.140 0.000 1.298 327 V CB 1.664 33.534 31.823 0.078 0.000 1.347 327 V HN -0.797 7.341 8.190 0.054 0.084 0.548 328 T N -0.855 113.727 114.554 0.048 0.000 3.403 328 T HA 0.115 4.577 4.350 -0.003 -0.114 0.308 328 T C -0.347 174.342 174.700 -0.017 0.000 0.952 328 T CA -1.272 60.836 62.100 0.014 0.000 0.970 328 T CB 0.096 68.984 68.868 0.034 0.000 1.189 328 T HN -0.565 7.700 8.240 0.042 0.000 0.528 329 G N 0.927 109.712 108.800 -0.026 0.000 2.548 329 G HA2 -0.403 3.546 3.960 -0.019 0.000 0.243 329 G HA3 -0.403 3.529 3.960 -0.048 0.000 0.243 329 G C -1.450 173.431 174.900 -0.032 0.000 0.801 329 G CA 1.195 46.276 45.100 -0.033 0.000 0.977 329 G HN -0.399 7.881 8.290 -0.016 0.000 0.363 330 E N 4.795 124.991 120.200 -0.007 0.000 2.768 330 E HA 0.430 4.970 4.350 0.021 -0.177 0.290 330 E C -2.378 174.271 176.600 0.083 0.000 1.100 330 E CA -0.824 55.602 56.400 0.044 0.000 0.768 330 E CB 1.865 31.609 29.700 0.075 0.000 1.501 330 E HN -0.224 8.129 8.360 -0.012 0.000 0.384 331 A N 3.342 126.212 122.820 0.083 0.000 2.569 331 A HA 0.498 4.866 4.320 -0.008 -0.053 0.290 331 A C -2.948 174.762 177.584 0.209 0.000 1.136 331 A CA -1.482 50.591 52.037 0.059 0.000 0.710 331 A CB 3.663 22.642 19.000 -0.035 0.000 1.303 331 A HN 0.545 8.715 8.150 0.033 0.000 0.413 332 D N -2.575 117.966 120.400 0.235 0.000 2.570 332 D HA 1.058 6.032 4.640 0.269 -0.172 0.244 332 D C -1.619 174.777 176.300 0.160 0.000 1.178 332 D CA -0.526 53.633 54.000 0.265 0.000 0.881 332 D CB 5.379 46.362 40.800 0.305 0.000 1.453 332 D HN 0.357 8.698 8.370 0.136 0.110 0.447 333 V N -4.796 115.163 119.914 0.075 0.000 3.048 333 V HA 0.513 4.561 4.120 -0.120 0.000 0.303 333 V C -2.925 172.991 176.094 -0.297 0.000 1.214 333 V CA -2.147 60.069 62.300 -0.140 0.000 0.984 333 V CB 3.599 35.312 31.823 -0.184 0.000 1.054 333 V HN 0.556 8.820 8.190 0.122 0.000 0.430 334 E N 5.212 125.158 120.200 -0.422 0.000 2.255 334 E HA 0.550 5.011 4.350 -0.110 -0.177 0.256 334 E C -1.685 174.773 176.600 -0.238 0.000 0.887 334 E CA -1.350 54.912 56.400 -0.229 0.000 0.782 334 E CB 3.204 32.836 29.700 -0.114 0.000 1.214 334 E HN 0.220 8.322 8.360 -0.431 0.000 0.417 335 F N 2.171 122.133 119.950 0.019 0.000 2.594 335 F HA 0.284 4.744 4.527 -0.111 0.000 0.335 335 F C -0.339 175.443 175.800 -0.029 0.000 1.058 335 F CA -1.954 56.016 58.000 -0.049 0.000 0.981 335 F CB 4.075 43.019 39.000 -0.094 0.000 1.289 335 F HN 0.464 8.792 8.300 0.215 0.102 0.490 336 A N 0.713 123.641 122.820 0.181 0.000 2.958 336 A HA 0.080 4.436 4.320 0.060 0.000 0.247 336 A C -1.182 176.387 177.584 -0.025 0.000 1.679 336 A CA 0.059 52.126 52.037 0.050 0.000 1.345 336 A CB -1.872 17.128 19.000 -0.000 0.000 1.013 336 A HN 0.750 9.033 8.150 0.222 0.000 0.641 337 T N -6.508 108.049 114.554 0.005 0.000 2.728 337 T HA -0.308 4.267 4.350 0.109 -0.159 0.220 337 T C -0.180 174.269 174.700 -0.418 0.000 1.659 337 T CA -0.671 61.402 62.100 -0.045 0.000 1.021 337 T CB -0.169 68.680 68.868 -0.032 0.000 2.318 337 T HN -0.661 7.542 8.240 0.135 0.119 0.448 338 H N 1.899 120.662 119.070 -0.511 0.000 2.357 338 H HA -0.429 3.290 4.556 -1.395 0.000 0.296 338 H C 1.081 176.147 175.328 -0.436 0.000 1.108 338 H CA 4.632 60.288 56.048 -0.654 0.000 1.273 338 H CB 0.017 29.693 29.762 -0.144 0.000 1.367 338 H HN 0.518 8.831 8.280 0.055 0.000 0.498 339 E N -2.806 117.148 120.200 -0.409 0.000 2.150 339 E HA -0.351 3.710 4.350 -0.481 0.000 0.193 339 E C 2.340 178.689 176.600 -0.419 0.000 0.985 339 E CA 2.568 58.738 56.400 -0.384 0.000 0.814 339 E CB -0.433 29.157 29.700 -0.182 0.000 0.752 339 E HN -0.278 7.964 8.360 -0.186 0.006 0.466 340 E N 0.355 120.292 120.200 -0.438 0.000 2.072 340 E HA -0.242 3.800 4.350 -0.513 0.000 0.191 340 E C 1.833 177.885 176.600 -0.913 0.000 0.985 340 E CA 2.562 58.603 56.400 -0.598 0.000 0.801 340 E CB -0.258 29.137 29.700 -0.508 0.000 0.750 340 E HN -0.731 7.320 8.360 -0.366 0.089 0.452 341 A N -1.445 120.871 122.820 -0.840 0.000 2.016 341 A HA -0.090 3.617 4.320 -1.022 0.000 0.217 341 A C 2.333 179.602 177.584 -0.525 0.000 1.162 341 A CA 2.659 54.270 52.037 -0.710 0.000 0.662 341 A CB -0.243 18.508 19.000 -0.415 0.000 0.812 341 A HN 0.073 7.791 8.150 -0.720 0.000 0.450 342 V N -1.329 118.245 119.914 -0.566 0.000 2.788 342 V HA -0.292 3.651 4.120 -0.294 0.000 0.251 342 V C 0.669 176.555 176.094 -0.346 0.000 1.068 342 V CA 2.526 64.557 62.300 -0.448 0.000 1.090 342 V CB 0.105 31.505 31.823 -0.706 0.000 0.710 342 V HN 0.411 8.082 8.190 -0.696 0.101 0.467 343 A N -0.541 122.038 122.820 -0.401 0.000 2.015 343 A HA -0.253 3.926 4.320 -0.234 0.000 0.219 343 A C 1.331 178.717 177.584 -0.331 0.000 1.163 343 A CA 2.859 54.702 52.037 -0.322 0.000 0.646 343 A CB -0.929 17.875 19.000 -0.327 0.000 0.806 343 A HN -0.582 7.272 8.150 -0.493 0.000 0.448 344 A N -1.973 120.544 122.820 -0.505 0.000 1.969 344 A HA -0.050 4.037 4.320 -0.388 0.000 0.218 344 A C 2.120 179.648 177.584 -0.093 0.000 1.169 344 A CA 2.233 53.960 52.037 -0.516 0.000 0.635 344 A CB -0.456 17.749 19.000 -1.325 0.000 0.810 344 A HN -0.485 7.170 8.150 -0.653 0.103 0.445 345 M N -2.171 117.366 119.600 -0.105 0.000 2.149 345 M HA -0.273 4.231 4.480 0.039 0.000 0.261 345 M C 1.706 178.003 176.300 -0.005 0.000 1.064 345 M CA 1.082 56.371 55.300 -0.018 0.000 1.102 345 M CB -0.650 31.919 32.600 -0.052 0.000 1.369 345 M HN -0.412 7.647 8.290 -0.221 0.099 0.408 346 S N -4.530 111.151 115.700 -0.032 0.000 2.723 346 S HA -0.209 4.252 4.470 -0.015 0.000 0.231 346 S C 0.231 174.845 174.600 0.023 0.000 0.967 346 S CA 1.807 59.996 58.200 -0.018 0.000 0.958 346 S CB -0.242 62.925 63.200 -0.055 0.000 0.778 346 S HN -0.334 7.900 8.310 -0.085 0.024 0.537 347 K N -1.530 118.907 120.400 0.061 0.000 2.504 347 K HA 0.244 4.621 4.320 0.095 0.000 0.203 347 K C 0.927 177.605 176.600 0.130 0.000 1.350 347 K CA 0.315 56.667 56.287 0.108 0.000 0.953 347 K CB 1.478 34.066 32.500 0.146 0.000 1.243 347 K HN -0.310 7.853 8.250 0.063 0.125 0.534 348 D N 0.420 120.888 120.400 0.114 0.000 5.569 348 D HA -0.560 4.103 4.640 0.038 0.000 0.246 348 D C 0.973 177.321 176.300 0.080 0.000 1.937 348 D CA 3.067 57.116 54.000 0.081 0.000 0.817 348 D CB -1.618 39.235 40.800 0.088 0.000 0.484 348 D HN 0.110 8.533 8.370 0.088 0.000 1.173 349 R N -3.346 117.254 120.500 0.167 0.000 2.346 349 R HA -0.119 4.406 4.340 0.308 0.000 0.199 349 R C -0.100 176.161 176.300 -0.066 0.000 1.015 349 R CA 1.001 57.172 56.100 0.119 0.000 1.058 349 R CB -0.461 29.861 30.300 0.036 0.000 0.921 349 R HN 0.151 8.453 8.270 0.171 0.070 0.475 350 A N -3.702 119.101 122.820 -0.028 0.000 2.469 350 A HA 0.183 4.605 4.320 0.170 0.000 0.245 350 A C -0.470 177.060 177.584 -0.090 0.000 1.221 350 A CA -0.323 51.783 52.037 0.115 0.000 0.946 350 A CB 0.284 19.488 19.000 0.340 0.000 1.049 350 A HN -0.607 7.489 8.150 0.078 0.101 0.529 351 N N -0.906 117.351 118.700 -0.739 0.000 2.182 351 N HA -0.151 4.000 4.740 -0.981 0.000 0.186 351 N C -0.443 174.794 175.510 -0.456 0.000 1.036 351 N CA 2.100 54.493 53.050 -1.094 0.000 0.850 351 N CB 0.628 37.992 38.487 -1.872 0.000 1.010 351 N HN 0.178 8.074 8.380 -0.806 0.000 0.432 352 M N -0.718 118.647 119.600 -0.392 0.000 2.385 352 M HA 0.262 4.574 4.480 -0.280 0.000 0.346 352 M C -1.003 175.195 176.300 -0.170 0.000 1.180 352 M CA -0.755 54.371 55.300 -0.290 0.000 1.154 352 M CB -0.875 31.529 32.600 -0.328 0.000 1.251 352 M HN -0.588 7.431 8.290 -0.451 0.000 0.430 353 Q N -1.312 118.422 119.800 -0.110 0.000 2.468 353 Q HA -0.403 3.927 4.340 -0.018 0.000 0.256 353 Q C -1.179 174.848 176.000 0.046 0.000 0.984 353 Q CA 0.984 56.767 55.803 -0.033 0.000 1.110 353 Q CB -3.037 25.680 28.738 -0.036 0.000 1.527 353 Q HN 0.541 8.737 8.270 -0.123 0.000 0.535 354 H N -3.539 115.478 119.070 -0.088 0.000 2.939 354 H HA -0.489 4.020 4.556 -0.078 0.000 0.313 354 H C -1.421 173.881 175.328 -0.043 0.000 0.949 354 H CA 1.360 57.372 56.048 -0.060 0.000 1.000 354 H CB -0.517 29.230 29.762 -0.025 0.000 1.600 354 H HN -0.234 8.069 8.280 -0.003 -0.025 0.344 355 R N 4.693 125.021 120.500 -0.287 0.000 4.897 355 R HA 0.107 4.301 4.340 -0.243 0.000 0.090 355 R C -2.245 174.014 176.300 -0.069 0.000 0.661 355 R CA 0.255 56.238 56.100 -0.195 0.000 1.205 355 R CB 2.810 33.045 30.300 -0.108 0.000 1.492 355 R HN 0.352 8.457 8.270 -0.275 0.000 0.398 356 Y N -4.009 116.158 120.300 -0.221 0.000 2.791 356 Y HA -0.062 4.348 4.550 -0.199 0.021 0.379 356 Y C -2.982 172.806 175.900 -0.187 0.000 1.168 356 Y CA 0.136 58.127 58.100 -0.183 0.000 1.356 356 Y CB 2.134 40.525 38.460 -0.115 0.000 1.444 356 Y HN -0.250 7.966 8.280 -0.107 0.000 0.515 357 I N 0.960 120.966 120.570 -0.940 0.000 2.769 357 I HA 0.320 4.174 4.170 -0.526 0.000 0.298 357 I C -0.344 174.970 176.117 -1.339 0.000 1.128 357 I CA -2.443 58.339 61.300 -0.863 0.000 1.031 357 I CB 3.909 41.559 38.000 -0.583 0.000 1.235 357 I HN -0.171 7.283 8.210 -1.260 0.000 0.423 358 E N 4.615 124.466 120.200 -0.582 0.000 2.053 358 E HA -0.074 4.319 4.350 0.072 0.000 0.297 358 E C -0.769 175.816 176.600 -0.026 0.000 1.173 358 E CA -0.440 55.927 56.400 -0.056 0.000 1.219 358 E CB -1.891 27.933 29.700 0.208 0.000 1.103 358 E HN 0.332 8.487 8.360 -0.342 0.000 0.476 359 L N 2.634 123.663 121.223 -0.323 0.000 2.315 359 L HA 0.024 4.465 4.340 -0.060 -0.137 0.283 359 L C -0.571 176.013 176.870 -0.477 0.000 1.089 359 L CA -0.014 54.691 54.840 -0.225 0.000 0.833 359 L CB 0.185 42.149 42.059 -0.159 0.000 1.170 359 L HN -0.279 7.571 8.230 -0.554 0.048 0.442 360 F N 2.877 122.938 119.950 0.186 0.000 2.588 360 F HA 0.308 4.956 4.527 0.202 0.000 0.318 360 F C -0.768 175.192 175.800 0.266 0.000 1.155 360 F CA -1.296 56.830 58.000 0.211 0.000 0.967 360 F CB 4.103 43.214 39.000 0.185 0.000 1.236 360 F HN 0.511 8.998 8.300 0.310 0.000 0.455 361 L N 3.039 124.501 121.223 0.399 0.000 2.479 361 L HA -0.180 4.414 4.340 0.423 0.000 0.270 361 L C 0.402 177.463 176.870 0.319 0.000 1.236 361 L CA 1.306 56.379 54.840 0.388 0.000 0.823 361 L CB 0.461 42.753 42.059 0.389 0.000 1.098 361 L HN 0.211 8.641 8.230 0.333 0.000 0.500 362 N N -3.645 115.186 118.700 0.218 0.000 2.039 362 N HA 0.063 4.880 4.740 0.128 0.000 0.228 362 N C -0.950 174.576 175.510 0.026 0.000 1.369 362 N CA 0.101 53.217 53.050 0.110 0.000 0.806 362 N CB 1.102 39.638 38.487 0.082 0.000 1.190 362 N HN 0.628 9.134 8.380 0.210 0.000 0.506 363 S N -0.559 115.157 115.700 0.028 0.000 2.794 363 S HA 0.174 4.612 4.470 -0.054 0.000 0.299 363 S C -1.504 173.206 174.600 0.183 0.000 1.179 363 S CA -0.862 57.294 58.200 -0.074 0.000 0.838 363 S CB 2.749 65.570 63.200 -0.631 0.000 1.206 363 S HN -0.582 7.831 8.310 0.171 0.000 0.523 364 T N -2.615 112.041 114.554 0.170 0.000 2.905 364 T HA 0.351 4.727 4.350 0.044 0.000 0.283 364 T C 0.124 174.997 174.700 0.289 0.000 1.031 364 T CA -1.726 60.466 62.100 0.153 0.000 1.002 364 T CB 1.520 70.417 68.868 0.048 0.000 1.200 364 T HN -0.112 8.172 8.240 0.074 0.000 0.560 365 T N 2.397 117.048 114.554 0.162 0.000 3.722 365 T HA -0.098 4.435 4.350 0.167 -0.083 0.247 365 T C -0.123 174.640 174.700 0.105 0.000 1.004 365 T CA 0.039 62.222 62.100 0.139 0.000 0.947 365 T CB -0.971 67.954 68.868 0.094 0.000 1.114 365 T HN 0.255 8.539 8.240 0.074 0.000 0.633 366 G N 0.493 109.369 108.800 0.128 0.000 2.580 366 G HA2 0.074 4.070 3.960 0.060 0.000 0.278 366 G HA3 0.074 4.080 3.960 0.076 0.000 0.278 366 G C -2.342 172.617 174.900 0.097 0.000 1.212 366 G CA -0.726 44.427 45.100 0.088 0.000 0.939 366 G HN -0.534 7.733 8.290 0.189 0.136 0.513 367 A N 0.000 122.857 122.820 0.062 0.000 0.000 367 A HA 0.000 4.274 4.320 0.074 0.091 0.000 367 A CA 0.000 52.069 52.037 0.053 0.000 0.000 367 A CB 0.000 19.024 19.000 0.040 0.000 0.000 367 A HN 0.000 8.177 8.150 0.046 0.000 0.000