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 2rp4_1_A DATA FIRST_RESID 315 DATA SEQUENCE DDSAAEWNVS RTPDGDYRLA ITCPNKEWLL QSIEGMIKEA AAEVLRNPNQ DATA SEQUENCE ENLRRHANKL LSLKKRAYEL P 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 315 D HA 0.000 4.651 4.640 0.018 0.000 0.000 315 D C 0.000 176.311 176.300 0.019 0.000 0.000 315 D CA 0.000 54.010 54.000 0.017 0.000 0.000 315 D CB 0.000 40.812 40.800 0.019 0.000 0.000 316 D N 0.100 120.510 120.400 0.016 0.000 2.615 316 D HA 0.181 4.834 4.640 0.023 0.000 0.274 316 D C 0.216 176.524 176.300 0.013 0.000 1.512 316 D CA 0.654 54.664 54.000 0.017 0.000 0.803 316 D CB 0.723 41.531 40.800 0.013 0.000 1.182 316 D HN 0.069 8.447 8.370 0.013 0.000 0.473 317 S N 1.575 117.281 115.700 0.010 0.000 2.440 317 S HA 0.016 4.483 4.470 -0.006 0.000 0.194 317 S C 1.204 175.801 174.600 -0.005 0.000 0.952 317 S CA 0.992 59.190 58.200 -0.002 0.000 0.898 317 S CB 0.240 63.436 63.200 -0.008 0.000 0.875 317 S HN 0.229 8.547 8.310 0.013 0.000 0.581 318 A N 0.471 123.292 122.820 0.001 0.000 1.887 318 A HA 0.247 4.541 4.320 -0.043 0.000 0.210 318 A C 0.613 178.244 177.584 0.079 0.000 1.221 318 A CA 0.631 52.672 52.037 0.007 0.000 0.635 318 A CB 0.115 19.118 19.000 0.005 0.000 0.881 318 A HN 0.148 8.303 8.150 0.007 0.000 0.456 319 A N -2.976 119.889 122.820 0.076 0.000 1.467 319 A HA -0.396 3.964 4.320 0.066 0.000 0.224 319 A C -0.250 177.408 177.584 0.122 0.000 0.387 319 A CA 1.861 53.950 52.037 0.087 0.000 1.098 319 A CB -1.498 17.552 19.000 0.083 0.000 1.464 319 A HN 0.484 8.666 8.150 0.054 0.000 0.719 320 E N -1.997 118.323 120.200 0.200 0.000 2.875 320 E HA 0.299 4.734 4.350 0.143 0.000 0.208 320 E C -0.488 176.334 176.600 0.371 0.000 0.712 320 E CA -1.338 55.200 56.400 0.230 0.000 1.321 320 E CB 1.461 31.287 29.700 0.211 0.000 1.796 320 E HN 0.025 8.441 8.360 0.235 0.085 0.410 321 W N -3.649 117.664 121.300 0.022 0.000 5.447 321 W HA -0.370 4.361 4.660 0.019 -0.059 0.421 321 W C -1.612 174.918 176.519 0.018 0.000 1.665 321 W CA 0.774 58.131 57.345 0.019 0.000 0.941 321 W CB -2.447 27.023 29.460 0.017 0.000 2.889 321 W HN -0.049 8.177 8.180 0.077 0.000 1.320 322 N N -0.184 118.591 118.700 0.124 0.000 2.362 322 N HA 0.241 5.053 4.740 0.120 0.000 0.298 322 N C -2.306 173.243 175.510 0.066 0.000 1.048 322 N CA -0.772 52.335 53.050 0.096 0.000 0.858 322 N CB 3.651 42.180 38.487 0.070 0.000 1.218 322 N HN -0.095 8.207 8.380 0.046 0.106 0.488 323 V N 4.657 124.619 119.914 0.081 0.000 2.668 323 V HA 0.995 5.450 4.120 0.076 -0.289 0.304 323 V C -1.711 174.452 176.094 0.116 0.000 1.071 323 V CA -2.211 60.140 62.300 0.085 0.000 0.894 323 V CB 2.883 34.746 31.823 0.067 0.000 1.008 323 V HN 0.174 8.417 8.190 0.089 0.000 0.425 324 S N 7.753 123.543 115.700 0.150 0.000 2.643 324 S HA 0.343 4.914 4.470 0.169 0.000 0.270 324 S C -2.321 172.367 174.600 0.147 0.000 1.166 324 S CA -0.875 57.413 58.200 0.145 0.000 0.815 324 S CB 3.273 66.515 63.200 0.071 0.000 1.139 324 S HN 0.816 9.216 8.310 0.151 0.000 0.472 325 R N 1.345 121.839 120.500 -0.010 0.000 2.221 325 R HA 0.275 4.528 4.340 -0.468 -0.193 0.327 325 R C -0.131 176.079 176.300 -0.150 0.000 1.033 325 R CA -0.658 55.282 56.100 -0.268 0.000 0.887 325 R CB 0.915 30.988 30.300 -0.379 0.000 1.057 325 R HN 0.349 8.624 8.270 0.009 0.000 0.455 326 T N 5.970 120.442 114.554 -0.136 0.000 2.907 326 T HA 0.416 4.732 4.350 -0.056 0.000 0.284 326 T C -0.493 174.154 174.700 -0.088 0.000 1.004 326 T CA -3.280 58.776 62.100 -0.074 0.000 1.063 326 T CB 1.499 70.348 68.868 -0.031 0.000 0.992 326 T HN 0.058 8.129 8.240 -0.175 0.064 0.483 327 P HA -0.038 4.341 4.420 -0.067 0.000 0.218 327 P C -0.354 176.919 177.300 -0.044 0.000 1.149 327 P CA 2.140 65.208 63.100 -0.054 0.000 0.817 327 P CB 0.383 32.061 31.700 -0.037 0.000 0.785 328 D N -4.424 115.957 120.400 -0.032 0.000 2.417 328 D HA 0.080 4.707 4.640 -0.021 0.000 0.207 328 D C 0.794 177.084 176.300 -0.016 0.000 1.075 328 D CA 0.065 54.052 54.000 -0.021 0.000 0.851 328 D CB 0.549 41.341 40.800 -0.013 0.000 0.976 328 D HN -0.440 7.887 8.370 -0.031 0.024 0.505 329 G N -2.317 106.471 108.800 -0.020 0.000 3.274 329 G HA2 0.133 4.098 3.960 0.008 0.000 0.250 329 G HA3 0.133 4.099 3.960 0.009 0.000 0.250 329 G C -0.202 174.695 174.900 -0.006 0.000 1.024 329 G CA -0.186 44.913 45.100 -0.001 0.000 0.840 329 G HN -0.243 7.925 8.290 -0.032 0.103 0.522 330 D N -1.524 118.836 120.400 -0.067 0.000 4.059 330 D HA -0.379 4.168 4.640 -0.217 -0.038 0.203 330 D C -1.234 174.880 176.300 -0.310 0.000 1.123 330 D CA 3.831 57.735 54.000 -0.159 0.000 2.357 330 D CB -0.564 40.212 40.800 -0.041 0.000 1.180 330 D HN 0.145 8.396 8.370 -0.074 0.074 0.422 331 Y N -1.259 119.041 120.300 -0.000 0.000 2.406 331 Y HA 0.368 5.104 4.550 0.001 -0.186 0.340 331 Y C -0.744 175.157 175.900 0.002 0.000 0.975 331 Y CA -0.405 57.696 58.100 0.001 0.000 1.056 331 Y CB 3.077 41.537 38.460 -0.001 0.000 1.210 331 Y HN -0.031 8.267 8.280 0.119 0.054 0.448 332 R N 3.379 123.982 120.500 0.172 0.000 2.437 332 R HA 0.407 4.793 4.340 0.077 0.000 0.310 332 R C -2.482 173.863 176.300 0.075 0.000 0.955 332 R CA -1.969 54.185 56.100 0.091 0.000 0.851 332 R CB 2.879 33.209 30.300 0.049 0.000 1.161 332 R HN 1.089 9.357 8.270 0.193 0.117 0.446 333 L N 5.367 126.609 121.223 0.033 0.000 2.349 333 L HA 0.774 5.325 4.340 0.005 -0.208 0.278 333 L C -1.498 175.336 176.870 -0.059 0.000 0.996 333 L CA -0.781 54.052 54.840 -0.012 0.000 0.825 333 L CB 3.471 45.509 42.059 -0.034 0.000 1.243 333 L HN 0.504 8.751 8.230 0.029 0.000 0.412 334 A N 9.193 131.968 122.820 -0.076 0.000 2.483 334 A HA 0.572 4.823 4.320 -0.116 0.000 0.308 334 A C -1.950 175.506 177.584 -0.214 0.000 1.291 334 A CA -1.111 50.861 52.037 -0.108 0.000 0.774 334 A CB 0.818 19.791 19.000 -0.044 0.000 1.134 334 A HN 1.110 9.118 8.150 -0.049 0.113 0.471 335 I N -1.401 118.932 120.570 -0.395 0.000 3.217 335 I HA 0.624 4.319 4.170 -0.936 -0.087 0.308 335 I C -2.160 173.637 176.117 -0.532 0.000 1.091 335 I CA -2.183 58.609 61.300 -0.846 0.000 1.013 335 I CB 2.520 39.662 38.000 -1.430 0.000 1.250 335 I HN 0.012 8.027 8.210 -0.325 0.000 0.496 336 T N -1.779 112.461 114.554 -0.524 0.000 2.900 336 T HA 0.292 4.609 4.350 -0.054 0.000 0.303 336 T C -1.946 172.905 174.700 0.252 0.000 1.142 336 T CA -0.976 61.120 62.100 -0.006 0.000 1.007 336 T CB 2.471 71.433 68.868 0.157 0.000 1.156 336 T HN 0.017 7.555 8.240 -1.171 0.000 0.490 337 C N 1.666 121.097 119.300 0.218 0.000 2.782 337 C HA 0.266 5.027 4.460 0.503 0.000 0.328 337 C C -1.425 173.657 174.990 0.154 0.000 1.145 337 C CA -2.927 56.292 59.018 0.335 0.000 1.358 337 C CB 2.172 30.146 27.740 0.389 0.000 1.841 337 C HN 0.152 8.455 8.230 0.122 0.000 0.477 338 P HA -0.037 4.356 4.420 -0.045 0.000 0.253 338 P C -1.795 175.343 177.300 -0.270 0.000 1.281 338 P CA 0.634 63.670 63.100 -0.107 0.000 0.792 338 P CB 0.359 31.975 31.700 -0.140 0.000 1.193 339 N N -0.593 117.933 118.700 -0.290 0.000 2.324 339 N HA 0.043 4.618 4.740 -0.275 0.000 0.285 339 N C -0.092 175.349 175.510 -0.115 0.000 1.076 339 N CA -0.419 52.423 53.050 -0.347 0.000 0.864 339 N CB 2.442 40.432 38.487 -0.829 0.000 1.632 339 N HN -0.409 7.790 8.380 -0.119 0.109 0.478 340 K N 4.834 125.183 120.400 -0.085 0.000 2.148 340 K HA -0.287 4.022 4.320 -0.019 0.000 0.204 340 K C 1.154 177.751 176.600 -0.004 0.000 1.050 340 K CA 2.914 59.181 56.287 -0.032 0.000 0.942 340 K CB 0.051 32.533 32.500 -0.031 0.000 0.724 340 K HN 0.633 8.816 8.250 -0.112 0.000 0.446 341 E N 0.003 120.206 120.200 0.005 0.000 2.150 341 E HA -0.218 4.157 4.350 0.040 0.000 0.193 341 E C 2.288 179.022 176.600 0.222 0.000 0.985 341 E CA 3.318 59.765 56.400 0.079 0.000 0.814 341 E CB -0.518 29.231 29.700 0.083 0.000 0.752 341 E HN -0.165 8.438 8.360 -0.056 -0.276 0.466 342 W N -0.602 120.691 121.300 -0.012 0.000 2.381 342 W HA -0.162 4.501 4.660 0.005 0.000 0.301 342 W C 2.554 179.059 176.519 -0.024 0.000 1.205 342 W CA 1.751 59.096 57.345 0.000 0.000 1.285 342 W CB -0.752 28.727 29.460 0.031 0.000 1.133 342 W HN 0.060 8.257 8.180 0.208 0.108 0.521 343 L N -0.792 120.548 121.223 0.195 0.000 2.056 343 L HA -0.354 4.018 4.340 0.053 0.000 0.207 343 L C 2.036 178.891 176.870 -0.024 0.000 1.078 343 L CA 3.207 58.080 54.840 0.055 0.000 0.749 343 L CB -0.324 41.741 42.059 0.010 0.000 0.901 343 L HN -0.426 7.844 8.230 0.197 0.077 0.433 344 L N -1.963 119.223 121.223 -0.062 0.000 2.042 344 L HA -0.391 3.802 4.340 -0.245 0.000 0.210 344 L C 2.446 179.258 176.870 -0.097 0.000 1.076 344 L CA 2.899 57.634 54.840 -0.175 0.000 0.749 344 L CB -1.617 40.277 42.059 -0.276 0.000 0.893 344 L HN 0.326 8.540 8.230 -0.028 0.000 0.432 345 Q N -1.358 118.433 119.800 -0.016 0.000 2.167 345 Q HA -0.252 4.083 4.340 -0.009 0.000 0.202 345 Q C 2.827 178.815 176.000 -0.019 0.000 0.970 345 Q CA 2.301 58.103 55.803 -0.002 0.000 0.855 345 Q CB -0.914 27.842 28.738 0.031 0.000 0.911 345 Q HN -0.075 8.213 8.270 0.030 0.000 0.438 346 S N 1.939 117.628 115.700 -0.017 0.000 2.355 346 S HA -0.289 4.162 4.470 -0.032 0.000 0.222 346 S C 2.136 176.709 174.600 -0.044 0.000 1.031 346 S CA 4.319 62.500 58.200 -0.032 0.000 0.993 346 S CB -0.252 62.930 63.200 -0.031 0.000 0.859 346 S HN -0.276 7.929 8.310 0.004 0.108 0.453 347 I N 1.468 122.002 120.570 -0.059 0.000 2.226 347 I HA -0.530 3.599 4.170 -0.067 0.000 0.245 347 I C 1.562 177.648 176.117 -0.052 0.000 1.100 347 I CA 4.474 65.733 61.300 -0.068 0.000 1.374 347 I CB -0.312 37.633 38.000 -0.091 0.000 1.057 347 I HN 0.234 8.406 8.210 -0.063 0.000 0.413 348 E N -0.655 119.517 120.200 -0.046 0.000 2.118 348 E HA -0.353 3.987 4.350 -0.017 0.000 0.195 348 E C 2.832 179.424 176.600 -0.013 0.000 0.992 348 E CA 3.671 60.057 56.400 -0.022 0.000 0.804 348 E CB -0.526 29.166 29.700 -0.012 0.000 0.741 348 E HN -0.299 8.020 8.360 -0.057 0.008 0.458 349 G N -1.509 107.280 108.800 -0.017 0.000 2.421 349 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.216 349 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.216 349 G C 1.446 176.343 174.900 -0.005 0.000 1.171 349 G CA 2.096 47.189 45.100 -0.011 0.000 0.775 349 G HN -0.317 7.850 8.290 -0.024 0.108 0.543 350 M N 0.975 120.569 119.600 -0.010 0.000 2.175 350 M HA -0.231 4.261 4.480 0.021 0.000 0.264 350 M C 2.118 178.428 176.300 0.016 0.000 1.063 350 M CA 3.511 58.816 55.300 0.008 0.000 1.119 350 M CB -0.470 32.130 32.600 -0.000 0.000 1.377 350 M HN -0.643 7.634 8.290 -0.021 0.000 0.415 351 I N 0.932 121.496 120.570 -0.009 0.000 2.286 351 I HA -0.431 3.732 4.170 -0.012 0.000 0.248 351 I C 1.699 177.825 176.117 0.014 0.000 1.115 351 I CA 2.909 64.205 61.300 -0.007 0.000 1.392 351 I CB -0.528 37.461 38.000 -0.018 0.000 1.065 351 I HN 0.416 8.614 8.210 -0.021 0.000 0.418 352 K N -0.141 120.266 120.400 0.012 0.000 2.026 352 K HA -0.384 3.945 4.320 0.015 0.000 0.208 352 K C 2.391 179.003 176.600 0.019 0.000 1.048 352 K CA 3.794 60.090 56.287 0.014 0.000 0.929 352 K CB -0.262 32.244 32.500 0.009 0.000 0.713 352 K HN -0.298 7.854 8.250 0.005 0.101 0.439 353 E N -1.219 118.994 120.200 0.022 0.000 2.072 353 E HA -0.318 4.041 4.350 0.015 0.000 0.191 353 E C 2.358 178.980 176.600 0.037 0.000 0.985 353 E CA 2.885 59.299 56.400 0.023 0.000 0.801 353 E CB -0.164 29.548 29.700 0.020 0.000 0.750 353 E HN -0.591 7.781 8.360 0.019 0.000 0.452 354 A N -0.892 121.967 122.820 0.066 0.000 1.908 354 A HA -0.264 4.116 4.320 0.100 0.000 0.218 354 A C 2.072 179.696 177.584 0.067 0.000 1.181 354 A CA 2.962 55.062 52.037 0.105 0.000 0.627 354 A CB -0.889 18.226 19.000 0.191 0.000 0.818 354 A HN 0.082 8.272 8.150 0.066 0.000 0.445 355 A N -2.192 120.655 122.820 0.046 0.000 1.902 355 A HA -0.317 4.023 4.320 0.035 0.000 0.217 355 A C 1.836 179.434 177.584 0.024 0.000 1.181 355 A CA 2.876 54.932 52.037 0.032 0.000 0.623 355 A CB -0.755 18.259 19.000 0.023 0.000 0.818 355 A HN 0.002 8.177 8.150 0.042 0.000 0.443 356 A N -2.241 120.591 122.820 0.020 0.000 1.972 356 A HA -0.293 4.034 4.320 0.012 0.000 0.219 356 A C 2.451 180.042 177.584 0.012 0.000 1.169 356 A CA 3.012 55.057 52.037 0.013 0.000 0.635 356 A CB -0.940 18.066 19.000 0.010 0.000 0.810 356 A HN -0.253 7.830 8.150 0.022 0.080 0.446 357 E N -1.508 118.700 120.200 0.014 0.000 2.107 357 E HA -0.202 4.149 4.350 0.003 0.000 0.191 357 E C 2.586 179.192 176.600 0.011 0.000 0.982 357 E CA 2.618 59.023 56.400 0.008 0.000 0.809 357 E CB -0.109 29.593 29.700 0.003 0.000 0.756 357 E HN -0.544 7.711 8.360 0.021 0.118 0.459 358 V N 0.836 120.762 119.914 0.020 0.000 2.427 358 V HA -0.364 3.767 4.120 0.019 0.000 0.248 358 V C 2.281 178.383 176.094 0.014 0.000 1.051 358 V CA 3.914 66.226 62.300 0.020 0.000 1.048 358 V CB -0.541 31.299 31.823 0.028 0.000 0.666 358 V HN 0.096 8.213 8.190 0.027 0.089 0.456 359 L N -1.478 119.753 121.223 0.013 0.000 2.083 359 L HA -0.289 4.057 4.340 0.010 0.000 0.209 359 L C 2.269 179.143 176.870 0.007 0.000 1.083 359 L CA 3.179 58.025 54.840 0.010 0.000 0.752 359 L CB -0.810 41.255 42.059 0.009 0.000 0.899 359 L HN 0.099 8.338 8.230 0.015 0.000 0.433 360 R N -3.785 116.719 120.500 0.006 0.000 2.153 360 R HA -0.048 4.294 4.340 0.003 0.000 0.218 360 R C 0.820 177.122 176.300 0.003 0.000 1.072 360 R CA 0.902 57.004 56.100 0.003 0.000 0.990 360 R CB 0.543 30.844 30.300 0.002 0.000 0.889 360 R HN -0.612 7.557 8.270 0.007 0.106 0.452 361 N N -1.261 117.442 118.700 0.004 0.000 2.813 361 N HA 0.476 5.218 4.740 0.003 0.000 0.282 361 N C -1.892 173.622 175.510 0.007 0.000 1.748 361 N CA -2.376 50.676 53.050 0.004 0.000 0.860 361 N CB 0.558 39.046 38.487 0.001 0.000 1.204 361 N HN -0.349 7.903 8.380 0.006 0.132 0.490 362 P HA -0.043 4.463 4.420 0.011 -0.080 0.222 362 P C -0.728 176.577 177.300 0.008 0.000 1.147 362 P CA 1.475 64.580 63.100 0.009 0.000 0.790 362 P CB 0.442 32.147 31.700 0.007 0.000 0.780 363 N N -4.312 114.392 118.700 0.007 0.000 2.463 363 N HA -0.189 4.555 4.740 0.007 0.000 0.181 363 N C -0.653 174.861 175.510 0.007 0.000 1.078 363 N CA 0.228 53.282 53.050 0.006 0.000 0.902 363 N CB 0.559 39.049 38.487 0.004 0.000 0.970 363 N HN 0.069 8.402 8.380 0.006 0.050 0.451 364 Q N 0.910 120.715 119.800 0.008 0.000 2.369 364 Q HA -0.012 4.332 4.340 0.007 0.000 0.247 364 Q C -0.250 175.759 176.000 0.015 0.000 1.083 364 Q CA -0.456 55.352 55.803 0.009 0.000 0.905 364 Q CB -0.391 28.350 28.738 0.006 0.000 1.305 364 Q HN -0.353 7.728 8.270 0.008 0.194 0.465 365 E N 8.543 128.751 120.200 0.014 0.000 2.047 365 E HA -0.422 3.940 4.350 0.019 0.000 0.191 365 E C 1.050 177.666 176.600 0.027 0.000 0.987 365 E CA 4.324 60.735 56.400 0.019 0.000 0.799 365 E CB -0.103 29.606 29.700 0.015 0.000 0.752 365 E HN -0.067 8.300 8.360 0.011 0.000 0.449 366 N N -0.181 118.534 118.700 0.025 0.000 2.149 366 N HA -0.263 4.502 4.740 0.042 0.000 0.188 366 N C 1.972 177.517 175.510 0.058 0.000 1.019 366 N CA 2.826 55.897 53.050 0.036 0.000 0.857 366 N CB -1.079 37.419 38.487 0.019 0.000 0.997 366 N HN 0.169 8.559 8.380 0.018 0.000 0.426 367 L N -0.473 120.774 121.223 0.040 0.000 2.083 367 L HA -0.349 4.023 4.340 0.052 0.000 0.209 367 L C 2.094 179.019 176.870 0.092 0.000 1.083 367 L CA 3.734 58.607 54.840 0.055 0.000 0.752 367 L CB -0.148 41.926 42.059 0.024 0.000 0.899 367 L HN 0.159 8.390 8.230 0.024 0.013 0.433 368 R N -1.381 119.155 120.500 0.060 0.000 2.075 368 R HA -0.319 4.050 4.340 0.050 0.000 0.232 368 R C 2.436 178.767 176.300 0.053 0.000 1.126 368 R CA 3.636 59.766 56.100 0.050 0.000 0.963 368 R CB -0.440 29.878 30.300 0.031 0.000 0.858 368 R HN -0.742 7.457 8.270 0.045 0.098 0.435 369 R N -2.179 118.357 120.500 0.059 0.000 2.096 369 R HA -0.241 4.117 4.340 0.031 0.000 0.235 369 R C 2.582 178.922 176.300 0.066 0.000 1.127 369 R CA 2.038 58.168 56.100 0.051 0.000 0.968 369 R CB -1.125 29.204 30.300 0.048 0.000 0.861 369 R HN 0.416 8.542 8.270 0.057 0.178 0.440 370 H N 1.208 120.280 119.070 0.004 0.000 2.326 370 H HA -0.226 4.332 4.556 0.003 0.000 0.301 370 H C 1.685 177.014 175.328 0.001 0.000 1.081 370 H CA 3.609 59.659 56.048 0.003 0.000 1.334 370 H CB 0.175 29.939 29.762 0.003 0.000 1.385 370 H HN 0.222 8.424 8.280 0.190 0.192 0.504 371 A N -2.242 120.599 122.820 0.036 0.000 1.933 371 A HA -0.419 3.858 4.320 -0.071 0.000 0.218 371 A C 1.825 179.376 177.584 -0.056 0.000 1.175 371 A CA 3.301 55.325 52.037 -0.021 0.000 0.628 371 A CB -0.585 18.443 19.000 0.046 0.000 0.814 371 A HN 0.147 8.386 8.150 0.147 0.000 0.444 372 N N -2.350 116.334 118.700 -0.027 0.000 2.223 372 N HA -0.276 4.454 4.740 -0.016 0.000 0.185 372 N C 2.137 177.619 175.510 -0.048 0.000 1.016 372 N CA 2.964 56.000 53.050 -0.023 0.000 0.863 372 N CB -0.020 38.465 38.487 -0.004 0.000 0.983 372 N HN 0.278 8.472 8.380 0.002 0.186 0.429 373 K N 0.141 120.491 120.400 -0.083 0.000 2.097 373 K HA -0.276 4.009 4.320 -0.059 0.000 0.205 373 K C 2.407 178.934 176.600 -0.122 0.000 1.050 373 K CA 3.231 59.459 56.287 -0.099 0.000 0.938 373 K CB -0.089 32.338 32.500 -0.121 0.000 0.718 373 K HN -0.354 7.720 8.250 -0.087 0.124 0.442 374 L N -0.669 120.451 121.223 -0.172 0.000 2.109 374 L HA -0.314 3.940 4.340 -0.143 0.000 0.207 374 L C 1.961 178.788 176.870 -0.073 0.000 1.086 374 L CA 3.106 57.860 54.840 -0.143 0.000 0.760 374 L CB -0.149 41.809 42.059 -0.168 0.000 0.910 374 L HN -0.437 7.550 8.230 -0.212 0.115 0.437 375 L N -1.030 120.164 121.223 -0.049 0.000 2.046 375 L HA -0.489 3.852 4.340 0.002 0.000 0.208 375 L C 2.440 179.311 176.870 0.002 0.000 1.077 375 L CA 3.674 58.508 54.840 -0.010 0.000 0.747 375 L CB -0.623 41.435 42.059 -0.002 0.000 0.896 375 L HN 0.125 8.232 8.230 -0.061 0.087 0.432 376 S N -0.427 115.265 115.700 -0.014 0.000 2.368 376 S HA -0.238 4.238 4.470 0.011 0.000 0.224 376 S C 1.950 176.546 174.600 -0.007 0.000 1.029 376 S CA 3.869 62.066 58.200 -0.005 0.000 0.988 376 S CB -0.265 62.927 63.200 -0.014 0.000 0.838 376 S HN -0.222 7.987 8.310 -0.029 0.083 0.462 377 L N 1.993 123.197 121.223 -0.032 0.000 2.046 377 L HA -0.363 3.956 4.340 -0.035 0.000 0.208 377 L C 1.064 177.907 176.870 -0.044 0.000 1.077 377 L CA 3.448 58.262 54.840 -0.043 0.000 0.747 377 L CB -0.084 41.934 42.059 -0.069 0.000 0.896 377 L HN 0.182 8.209 8.230 -0.047 0.175 0.432 378 K N -1.169 119.207 120.400 -0.041 0.000 2.057 378 K HA -0.420 3.812 4.320 -0.147 0.000 0.207 378 K C 2.431 179.043 176.600 0.020 0.000 1.049 378 K CA 3.619 59.867 56.287 -0.065 0.000 0.931 378 K CB -0.252 32.236 32.500 -0.019 0.000 0.714 378 K HN 0.246 8.364 8.250 -0.036 0.110 0.440 379 K N -1.162 119.305 120.400 0.111 0.000 2.057 379 K HA -0.253 4.288 4.320 0.368 0.000 0.206 379 K C 2.717 179.395 176.600 0.130 0.000 1.050 379 K CA 2.313 58.712 56.287 0.187 0.000 0.935 379 K CB -0.428 32.134 32.500 0.104 0.000 0.715 379 K HN -0.512 7.690 8.250 0.066 0.088 0.439 380 R N -1.336 119.196 120.500 0.054 0.000 2.083 380 R HA -0.259 4.104 4.340 0.038 0.000 0.237 380 R C 2.362 178.676 176.300 0.023 0.000 1.137 380 R CA 2.394 58.512 56.100 0.030 0.000 0.951 380 R CB -0.451 29.850 30.300 0.002 0.000 0.851 380 R HN 0.284 8.392 8.270 0.034 0.182 0.434 381 A N -1.714 121.095 122.820 -0.019 0.000 1.972 381 A HA -0.149 4.149 4.320 -0.037 0.000 0.219 381 A C 1.757 179.324 177.584 -0.028 0.000 1.169 381 A CA 2.324 54.326 52.037 -0.059 0.000 0.635 381 A CB -0.670 18.249 19.000 -0.136 0.000 0.810 381 A HN 0.053 8.182 8.150 -0.035 0.000 0.446 382 Y N -2.123 118.177 120.300 -0.001 0.000 2.181 382 Y HA -0.336 4.216 4.550 0.003 0.000 0.288 382 Y C 1.986 177.885 175.900 -0.002 0.000 1.146 382 Y CA 2.607 60.707 58.100 0.000 0.000 1.164 382 Y CB -0.058 38.402 38.460 -0.000 0.000 0.982 382 Y HN -0.614 7.595 8.280 0.058 0.106 0.515 383 E N -3.416 116.884 120.200 0.168 0.000 2.274 383 E HA -0.285 4.114 4.350 0.082 0.000 0.194 383 E C 0.686 177.320 176.600 0.056 0.000 0.996 383 E CA 1.220 57.672 56.400 0.088 0.000 0.840 383 E CB 0.218 29.955 29.700 0.060 0.000 0.772 383 E HN -0.604 7.775 8.360 0.168 0.082 0.491 384 L N 1.815 123.066 121.223 0.047 0.000 2.483 384 L HA -0.061 4.290 4.340 0.017 0.000 0.276 384 L C -2.289 174.595 176.870 0.023 0.000 1.213 384 L CA -0.623 54.231 54.840 0.023 0.000 0.843 384 L CB 0.274 42.337 42.059 0.006 0.000 1.107 384 L HN -0.791 7.316 8.230 0.055 0.155 0.487 385 P HA 0.000 4.428 4.420 0.014 0.000 0.000 385 P CA 0.000 63.105 63.100 0.008 0.000 0.000 385 P CB 0.000 31.701 31.700 0.003 0.000 0.000