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 2knb_1_B DATA FIRST_RESID 291 DATA SEQUENCE DQPCCRALYD FEPENEGELG FKEGDIITLT NQIDENWYEG MLHGQSGFFP DATA SEQUENCE INYVEILVAL PH 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 291 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 291 D C 0.000 176.294 176.300 -0.011 0.000 2.045 291 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 291 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 292 Q N 3.073 122.864 119.800 -0.015 0.000 2.293 292 Q HA 0.226 4.558 4.340 -0.013 0.000 0.263 292 Q C -1.747 174.238 176.000 -0.025 0.000 1.002 292 Q CA -2.058 53.734 55.803 -0.017 0.000 0.910 292 Q CB 0.722 29.448 28.738 -0.020 0.000 1.185 292 Q HN 0.007 8.268 8.270 -0.016 0.000 0.401 293 P HA -0.020 4.380 4.420 -0.033 0.000 0.261 293 P C -1.731 175.534 177.300 -0.058 0.000 1.203 293 P CA 0.233 63.310 63.100 -0.038 0.000 0.767 293 P CB -0.112 31.565 31.700 -0.038 0.000 0.785 294 C N -0.205 119.057 119.300 -0.064 0.000 2.707 294 C HA 0.626 5.138 4.460 -0.082 -0.102 0.313 294 C C -1.094 173.841 174.990 -0.092 0.000 1.209 294 C CA -3.967 55.003 59.018 -0.079 0.000 1.635 294 C CB 3.689 31.385 27.740 -0.073 0.000 2.206 294 C HN -0.210 7.987 8.230 -0.054 0.000 0.485 295 C N -2.076 117.154 119.300 -0.117 0.000 2.561 295 C HA 0.813 5.333 4.460 -0.089 -0.113 0.319 295 C C -1.396 173.493 174.990 -0.168 0.000 1.198 295 C CA -3.073 55.873 59.018 -0.121 0.000 1.665 295 C CB 4.272 31.954 27.740 -0.098 0.000 2.258 295 C HN 0.642 8.795 8.230 -0.128 0.000 0.493 296 R N 1.611 122.029 120.500 -0.136 0.000 2.294 296 R HA 0.369 4.719 4.340 -0.172 -0.113 0.319 296 R C -1.192 175.002 176.300 -0.175 0.000 0.984 296 R CA -1.571 54.439 56.100 -0.149 0.000 0.861 296 R CB 2.548 32.790 30.300 -0.097 0.000 1.104 296 R HN 0.614 8.721 8.270 -0.094 0.107 0.451 297 A N 7.698 130.376 122.820 -0.235 0.000 2.489 297 A HA 0.069 4.249 4.320 -0.233 0.000 0.289 297 A C -0.824 176.736 177.584 -0.041 0.000 1.216 297 A CA 0.035 51.965 52.037 -0.179 0.000 0.883 297 A CB -0.254 18.653 19.000 -0.155 0.000 1.110 297 A HN 1.087 9.090 8.150 -0.246 0.000 0.523 298 L N 4.897 126.095 121.223 -0.042 0.000 2.395 298 L HA -0.098 4.098 4.340 -0.240 0.000 0.218 298 L C -0.061 176.540 176.870 -0.448 0.000 1.130 298 L CA 1.762 56.461 54.840 -0.236 0.000 0.826 298 L CB 0.368 42.279 42.059 -0.247 0.000 0.941 298 L HN 0.117 8.356 8.230 0.015 0.000 0.451 299 Y N -4.801 115.583 120.300 0.141 0.000 2.677 299 Y HA 0.075 4.670 4.550 0.074 0.000 0.334 299 Y C -0.867 175.197 175.900 0.273 0.000 1.154 299 Y CA -1.768 56.404 58.100 0.120 0.000 1.070 299 Y CB 3.894 42.314 38.460 -0.065 0.000 1.294 299 Y HN -0.839 7.569 8.280 0.279 0.039 0.475 300 D N 0.867 121.506 120.400 0.398 0.000 2.312 300 D HA 0.062 4.851 4.640 0.248 0.000 0.252 300 D C -1.179 175.276 176.300 0.258 0.000 1.150 300 D CA 1.046 55.202 54.000 0.259 0.000 0.870 300 D CB 0.547 41.444 40.800 0.161 0.000 1.153 300 D HN 0.084 8.699 8.370 0.408 0.000 0.457 301 F N 6.529 126.327 119.950 -0.253 0.000 2.496 301 F HA 0.321 4.805 4.527 -0.073 0.000 0.341 301 F C -2.388 173.193 175.800 -0.365 0.000 1.134 301 F CA -1.526 56.236 58.000 -0.398 0.000 0.968 301 F CB 3.345 41.778 39.000 -0.944 0.000 1.205 301 F HN 0.401 8.588 8.300 -0.187 0.000 0.436 302 E N 7.633 127.400 120.200 -0.722 0.000 2.156 302 E HA 0.322 4.410 4.350 -0.438 0.000 0.279 302 E C -2.384 173.733 176.600 -0.806 0.000 0.965 302 E CA -3.695 52.360 56.400 -0.574 0.000 0.789 302 E CB 0.399 29.926 29.700 -0.289 0.000 1.098 302 E HN 0.194 8.216 8.360 -0.564 0.000 0.397 303 P HA 0.034 4.334 4.420 -0.448 -0.148 0.276 303 P C -1.144 176.028 177.300 -0.212 0.000 1.264 303 P CA -0.030 62.852 63.100 -0.363 0.000 0.769 303 P CB 0.781 32.376 31.700 -0.174 0.000 0.840 304 E N 3.133 123.244 120.200 -0.148 0.000 2.413 304 E HA 0.041 4.345 4.350 -0.077 0.000 0.203 304 E C -0.019 176.577 176.600 -0.007 0.000 0.957 304 E CA 0.053 56.414 56.400 -0.065 0.000 0.950 304 E CB 1.204 30.879 29.700 -0.041 0.000 0.957 304 E HN 0.887 9.610 8.360 -0.136 -0.445 0.497 305 N N 0.653 119.372 118.700 0.031 0.000 2.525 305 N HA 0.249 5.012 4.740 0.038 0.000 0.288 305 N C -1.332 174.192 175.510 0.023 0.000 1.242 305 N CA -0.710 52.373 53.050 0.056 0.000 0.905 305 N CB 2.132 40.695 38.487 0.127 0.000 1.258 305 N HN -0.067 8.738 8.380 0.038 -0.403 0.551 306 E N 0.009 120.225 120.200 0.027 0.000 2.152 306 E HA -0.106 4.222 4.350 -0.036 0.000 0.285 306 E C 0.360 176.936 176.600 -0.041 0.000 1.043 306 E CA 1.228 57.623 56.400 -0.009 0.000 0.839 306 E CB -0.242 29.461 29.700 0.005 0.000 1.069 306 E HN 0.441 8.829 8.360 0.047 0.000 0.399 307 G N 5.000 113.683 108.800 -0.195 0.000 2.211 307 G HA2 -0.347 3.405 3.960 -0.347 0.000 0.201 307 G HA3 -0.347 3.336 3.960 -0.461 0.000 0.201 307 G C -0.903 173.338 174.900 -1.100 0.000 0.997 307 G CA -0.402 44.389 45.100 -0.516 0.000 0.652 307 G HN 0.541 8.739 8.290 -0.153 0.000 0.500 308 E N 1.562 121.417 120.200 -0.574 0.000 2.338 308 E HA 0.155 4.392 4.350 -0.467 -0.167 0.272 308 E C -1.021 175.583 176.600 0.006 0.000 1.029 308 E CA -0.334 55.934 56.400 -0.220 0.000 0.872 308 E CB 1.015 30.839 29.700 0.207 0.000 1.015 308 E HN -0.687 7.443 8.360 -0.281 0.061 0.417 309 L N 5.988 127.379 121.223 0.280 0.000 2.261 309 L HA 0.147 4.595 4.340 0.180 0.000 0.289 309 L C -0.914 176.214 176.870 0.431 0.000 1.059 309 L CA -0.627 54.421 54.840 0.346 0.000 0.816 309 L CB 0.686 43.041 42.059 0.494 0.000 1.191 309 L HN 0.268 8.656 8.230 0.448 0.111 0.431 310 G N 4.358 113.268 108.800 0.184 0.000 2.415 310 G HA2 0.191 4.220 3.960 -0.143 0.000 0.269 310 G HA3 0.191 4.115 3.960 -0.059 0.000 0.269 310 G C -1.680 173.309 174.900 0.149 0.000 1.209 310 G CA -0.220 44.888 45.100 0.014 0.000 0.835 310 G HN -0.099 8.266 8.290 0.124 0.000 0.534 311 F N -1.602 118.435 119.950 0.144 0.000 2.713 311 F HA 0.403 4.977 4.527 0.079 0.000 0.311 311 F C -2.505 173.359 175.800 0.107 0.000 1.141 311 F CA -1.848 56.209 58.000 0.095 0.000 0.939 311 F CB 2.593 41.609 39.000 0.026 0.000 1.325 311 F HN 0.504 8.525 8.300 -0.465 0.000 0.453 312 K N -1.594 119.013 120.400 0.345 0.000 2.185 312 K HA 0.516 5.105 4.320 0.188 -0.157 0.240 312 K C -0.198 176.567 176.600 0.274 0.000 0.983 312 K CA -2.541 53.887 56.287 0.235 0.000 0.873 312 K CB 2.746 35.329 32.500 0.138 0.000 1.118 312 K HN 0.579 9.385 8.250 0.341 -0.351 0.441 313 E N 0.718 121.037 120.200 0.199 0.000 2.417 313 E HA -0.556 4.017 4.350 0.171 -0.120 0.261 313 E C 1.053 177.693 176.600 0.067 0.000 1.000 313 E CA 1.874 58.355 56.400 0.136 0.000 0.919 313 E CB -0.012 29.741 29.700 0.088 0.000 0.955 313 E HN -0.083 8.709 8.360 0.171 -0.329 0.455 314 G N 7.353 116.167 108.800 0.022 0.000 2.176 314 G HA2 -0.440 3.498 3.960 -0.037 0.000 0.232 314 G HA3 -0.440 3.521 3.960 0.001 0.000 0.232 314 G C -0.713 174.178 174.900 -0.015 0.000 0.986 314 G CA -0.370 44.724 45.100 -0.010 0.000 0.643 314 G HN 0.852 9.036 8.290 0.012 0.113 0.522 315 D N 1.520 121.916 120.400 -0.006 0.000 2.255 315 D HA 0.253 4.881 4.640 -0.019 0.000 0.249 315 D C -0.915 175.299 176.300 -0.144 0.000 1.078 315 D CA -0.323 53.655 54.000 -0.037 0.000 0.896 315 D CB 1.100 41.921 40.800 0.034 0.000 1.194 315 D HN -0.428 7.904 8.370 0.033 0.057 0.429 316 I N 2.176 122.662 120.570 -0.140 0.000 2.304 316 I HA 0.376 4.589 4.170 -0.193 -0.159 0.291 316 I C -0.056 175.936 176.117 -0.209 0.000 1.018 316 I CA -2.096 59.101 61.300 -0.171 0.000 1.260 316 I CB -0.267 37.660 38.000 -0.121 0.000 1.390 316 I HN 0.275 8.421 8.210 -0.107 0.000 0.475 317 I N 8.216 128.621 120.570 -0.275 0.000 2.392 317 I HA 0.160 4.202 4.170 -0.212 0.000 0.295 317 I C -0.262 175.773 176.117 -0.137 0.000 0.985 317 I CA -0.852 60.293 61.300 -0.260 0.000 1.221 317 I CB 2.154 39.854 38.000 -0.500 0.000 1.366 317 I HN 0.855 8.881 8.210 -0.307 0.000 0.467 318 T N 9.517 124.026 114.554 -0.075 0.000 3.185 318 T HA 0.030 4.347 4.350 -0.055 0.000 0.287 318 T C -0.753 173.952 174.700 0.008 0.000 1.051 318 T CA 0.245 62.323 62.100 -0.037 0.000 1.051 318 T CB -0.473 68.378 68.868 -0.028 0.000 1.034 318 T HN 0.361 8.557 8.240 -0.073 0.000 0.685 319 L N 7.809 129.023 121.223 -0.015 0.000 2.513 319 L HA -0.280 4.092 4.340 0.053 0.000 0.272 319 L C -0.548 176.303 176.870 -0.032 0.000 1.187 319 L CA 1.005 55.827 54.840 -0.031 0.000 0.895 319 L CB 0.179 42.136 42.059 -0.171 0.000 1.147 319 L HN -0.220 7.980 8.230 -0.050 0.000 0.483 320 T N 6.035 120.587 114.554 -0.004 0.000 2.980 320 T HA 0.119 4.470 4.350 0.002 0.000 0.252 320 T C -0.494 174.222 174.700 0.026 0.000 0.962 320 T CA -0.021 62.086 62.100 0.013 0.000 0.932 320 T CB 1.604 70.493 68.868 0.035 0.000 1.188 320 T HN 0.644 8.892 8.240 0.013 0.000 0.500 321 N N 0.433 119.158 118.700 0.042 0.000 2.927 321 N HA 0.182 4.970 4.740 0.080 0.000 0.248 321 N C -2.716 172.900 175.510 0.177 0.000 1.443 321 N CA -0.210 52.891 53.050 0.085 0.000 0.870 321 N CB 2.678 41.209 38.487 0.074 0.000 1.444 321 N HN -0.478 7.919 8.380 0.028 0.000 0.519 322 Q N 1.020 120.932 119.800 0.187 0.000 2.333 322 Q HA 0.282 4.826 4.340 0.340 0.000 0.267 322 Q C -0.879 175.160 176.000 0.064 0.000 1.012 322 Q CA -1.068 54.854 55.803 0.198 0.000 0.824 322 Q CB 1.851 30.681 28.738 0.154 0.000 1.290 322 Q HN 0.339 8.685 8.270 0.128 0.000 0.449 323 I N 6.093 126.681 120.570 0.029 0.000 2.556 323 I HA -0.024 4.141 4.170 -0.008 0.000 0.251 323 I C 0.222 176.323 176.117 -0.028 0.000 1.105 323 I CA 1.489 62.785 61.300 -0.008 0.000 1.436 323 I CB 0.877 38.850 38.000 -0.044 0.000 1.139 323 I HN 0.488 8.717 8.210 0.031 0.000 0.438 324 D N -2.116 118.265 120.400 -0.032 0.000 3.236 324 D HA 0.086 4.699 4.640 -0.046 0.000 0.325 324 D C -0.944 175.288 176.300 -0.112 0.000 1.352 324 D CA -0.874 53.100 54.000 -0.043 0.000 0.979 324 D CB 0.429 41.235 40.800 0.009 0.000 1.410 324 D HN -0.637 7.711 8.370 -0.036 0.000 0.588 325 E N -2.905 117.234 120.200 -0.101 0.000 2.502 325 E HA -0.068 4.177 4.350 -0.175 0.000 0.194 325 E C -0.072 176.407 176.600 -0.203 0.000 1.062 325 E CA 0.720 57.033 56.400 -0.146 0.000 0.867 325 E CB -0.141 29.501 29.700 -0.097 0.000 0.888 325 E HN 0.112 8.436 8.360 -0.060 0.000 0.510 326 N N -2.835 115.734 118.700 -0.219 0.000 2.104 326 N HA 0.158 4.705 4.740 -0.321 0.000 0.227 326 N C -1.668 173.549 175.510 -0.489 0.000 1.321 326 N CA 0.698 53.541 53.050 -0.345 0.000 0.877 326 N CB 2.759 41.032 38.487 -0.356 0.000 1.117 326 N HN 0.201 8.836 8.380 -0.136 -0.336 0.486 327 W N 0.713 121.852 121.300 -0.268 0.000 2.429 327 W HA 0.268 4.936 4.660 -0.227 -0.145 0.314 327 W C -1.092 175.240 176.519 -0.313 0.000 1.062 327 W CA -0.589 56.600 57.345 -0.261 0.000 1.211 327 W CB 1.450 30.757 29.460 -0.254 0.000 1.305 327 W HN 0.215 8.710 8.180 -0.034 -0.336 0.476 328 Y N 2.431 122.625 120.300 -0.178 0.000 2.446 328 Y HA 0.223 4.648 4.550 -0.208 0.000 0.338 328 Y C -1.918 173.664 175.900 -0.531 0.000 1.055 328 Y CA -2.006 55.838 58.100 -0.426 0.000 1.101 328 Y CB 4.177 42.234 38.460 -0.672 0.000 1.221 328 Y HN 1.245 9.347 8.280 -0.106 0.114 0.460 329 E N 2.579 122.766 120.200 -0.021 0.000 2.171 329 E HA 0.668 5.221 4.350 0.076 -0.158 0.271 329 E C -1.414 175.233 176.600 0.079 0.000 0.916 329 E CA -2.163 54.262 56.400 0.042 0.000 0.774 329 E CB 3.669 33.441 29.700 0.120 0.000 1.128 329 E HN 0.776 9.137 8.360 0.164 0.098 0.403 330 G N 3.254 112.207 108.800 0.254 0.000 2.606 330 G HA2 0.695 4.812 3.960 0.162 0.000 0.300 330 G HA3 0.695 4.922 3.960 0.445 0.000 0.300 330 G C -3.195 171.850 174.900 0.242 0.000 1.360 330 G CA 0.063 45.339 45.100 0.292 0.000 0.783 330 G HN 0.508 8.974 8.290 0.295 0.000 0.484 331 M N -1.833 117.855 119.600 0.148 0.000 2.464 331 M HA 0.861 5.592 4.480 0.123 -0.178 0.308 331 M C -2.341 173.988 176.300 0.049 0.000 1.127 331 M CA -0.496 54.862 55.300 0.097 0.000 0.913 331 M CB 5.071 37.706 32.600 0.059 0.000 1.689 331 M HN 0.244 8.492 8.290 0.116 0.112 0.445 332 L N 0.639 121.899 121.223 0.062 0.000 2.482 332 L HA 0.532 4.833 4.340 -0.064 0.000 0.269 332 L C -1.032 175.904 176.870 0.109 0.000 0.967 332 L CA 0.052 54.909 54.840 0.027 0.000 0.851 332 L CB 2.765 44.866 42.059 0.069 0.000 1.242 332 L HN 0.854 9.030 8.230 0.094 0.111 0.404 333 H N 5.941 125.024 119.070 0.022 0.000 2.899 333 H HA -0.328 4.236 4.556 0.014 0.000 0.282 333 H C 0.406 175.747 175.328 0.021 0.000 1.198 333 H CA 0.734 56.794 56.048 0.020 0.000 1.140 333 H CB -1.506 28.270 29.762 0.023 0.000 1.317 333 H HN 0.850 9.011 8.280 -0.199 0.000 0.375 334 G N -4.629 104.229 108.800 0.097 0.000 2.258 334 G HA2 -0.470 3.520 3.960 0.051 0.000 0.233 334 G HA3 -0.470 3.535 3.960 0.075 0.000 0.233 334 G C -0.385 174.556 174.900 0.068 0.000 1.006 334 G CA -0.088 45.055 45.100 0.072 0.000 0.620 334 G HN 0.225 8.512 8.290 0.059 0.038 0.511 335 Q N 2.479 122.332 119.800 0.088 0.000 2.288 335 Q HA 0.135 4.508 4.340 0.055 0.000 0.254 335 Q C -0.936 175.112 176.000 0.080 0.000 0.932 335 Q CA -0.477 55.371 55.803 0.075 0.000 0.902 335 Q CB 1.113 29.902 28.738 0.084 0.000 1.203 335 Q HN -0.233 7.923 8.270 0.119 0.186 0.415 336 S N 2.830 118.567 115.700 0.061 0.000 2.501 336 S HA 0.803 5.493 4.470 0.104 -0.158 0.301 336 S C -0.791 173.833 174.600 0.040 0.000 1.096 336 S CA -0.824 57.419 58.200 0.071 0.000 1.063 336 S CB 2.591 65.825 63.200 0.057 0.000 1.042 336 S HN 0.339 8.674 8.310 0.042 0.000 0.494 337 G N 1.763 110.608 108.800 0.075 0.000 2.428 337 G HA2 0.570 4.426 3.960 -0.202 0.000 0.304 337 G HA3 0.570 4.497 3.960 -0.134 -0.048 0.304 337 G C -3.273 171.685 174.900 0.096 0.000 1.303 337 G CA 0.719 45.774 45.100 -0.074 0.000 0.825 337 G HN 0.171 8.554 8.290 0.155 0.000 0.484 338 F N -4.698 115.400 119.950 0.247 0.000 2.556 338 F HA 1.197 5.954 4.527 0.097 -0.172 0.327 338 F C -1.703 174.430 175.800 0.555 0.000 1.059 338 F CA -3.757 54.381 58.000 0.231 0.000 0.953 338 F CB 3.179 42.203 39.000 0.040 0.000 1.227 338 F HN 0.103 7.789 8.300 -1.023 0.000 0.478 339 F N -5.650 114.729 119.950 0.715 0.000 2.668 339 F HA 0.580 5.214 4.527 0.178 0.000 0.309 339 F C -3.107 172.651 175.800 -0.071 0.000 1.117 339 F CA -2.983 55.161 58.000 0.241 0.000 0.951 339 F CB 0.484 39.623 39.000 0.230 0.000 1.323 339 F HN 0.835 9.119 8.300 -0.027 0.000 0.451 340 P HA 0.395 4.515 4.420 -0.874 -0.225 0.271 340 P C 0.532 177.790 177.300 -0.070 0.000 1.216 340 P CA -0.502 62.227 63.100 -0.618 0.000 0.771 340 P CB 0.471 31.630 31.700 -0.902 0.000 0.864 341 I N 2.873 123.366 120.570 -0.128 0.000 2.394 341 I HA -0.390 3.971 4.170 0.317 0.000 0.251 341 I C 0.821 177.029 176.117 0.151 0.000 1.136 341 I CA 3.288 64.618 61.300 0.051 0.000 1.425 341 I CB -0.260 37.598 38.000 -0.237 0.000 1.079 341 I HN 0.683 8.590 8.210 -0.328 0.106 0.425 342 N N -2.579 116.192 118.700 0.119 0.000 2.434 342 N HA -0.108 4.711 4.740 0.131 0.000 0.196 342 N C -0.308 175.394 175.510 0.319 0.000 1.183 342 N CA 0.668 53.824 53.050 0.177 0.000 0.849 342 N CB -1.133 37.422 38.487 0.114 0.000 0.992 342 N HN 0.259 8.631 8.380 0.023 0.022 0.460 343 Y N -2.593 117.787 120.300 0.134 0.000 2.467 343 Y HA 0.099 4.826 4.550 0.295 0.000 0.250 343 Y C -1.617 174.432 175.900 0.249 0.000 1.155 343 Y CA 0.079 58.323 58.100 0.240 0.000 1.249 343 Y CB 0.969 39.565 38.460 0.226 0.000 1.146 343 Y HN -0.636 7.802 8.280 0.437 0.104 0.524 344 V N -7.165 112.932 119.914 0.305 0.000 3.141 344 V HA 0.647 4.992 4.120 0.083 -0.175 0.312 344 V C -1.676 174.478 176.094 0.100 0.000 1.157 344 V CA -3.868 58.519 62.300 0.145 0.000 1.041 344 V CB 3.716 35.595 31.823 0.094 0.000 1.071 344 V HN -0.877 7.453 8.190 0.317 0.050 0.441 345 E N 0.889 121.103 120.200 0.023 0.000 2.202 345 E HA 0.277 4.650 4.350 0.038 0.000 0.272 345 E C -1.310 175.294 176.600 0.007 0.000 0.951 345 E CA -2.349 54.059 56.400 0.014 0.000 0.813 345 E CB 3.163 32.849 29.700 -0.023 0.000 1.151 345 E HN 0.568 8.799 8.360 -0.023 0.115 0.398 346 I N 4.449 125.032 120.570 0.020 0.000 2.297 346 I HA 0.035 4.198 4.170 -0.012 0.000 0.291 346 I C 0.093 176.207 176.117 -0.004 0.000 1.033 346 I CA -1.337 59.969 61.300 0.009 0.000 1.253 346 I CB -1.439 36.584 38.000 0.039 0.000 1.396 346 I HN 0.553 8.781 8.210 0.030 0.000 0.476 347 L N 6.853 128.063 121.223 -0.022 0.000 2.084 347 L HA 0.115 4.445 4.340 -0.016 0.000 0.202 347 L C 0.553 177.418 176.870 -0.009 0.000 1.074 347 L CA 1.966 56.794 54.840 -0.020 0.000 0.757 347 L CB 0.601 42.640 42.059 -0.033 0.000 0.918 347 L HN 0.049 8.257 8.230 -0.036 0.000 0.444 348 V N -1.137 118.769 119.914 -0.013 0.000 2.378 348 V HA 0.050 4.176 4.120 0.009 0.000 0.288 348 V C -1.288 174.811 176.094 0.010 0.000 1.016 348 V CA -1.202 61.098 62.300 -0.001 0.000 0.840 348 V CB 0.588 32.406 31.823 -0.008 0.000 0.994 348 V HN -0.782 7.392 8.190 -0.027 0.000 0.431 349 A N 8.125 130.969 122.820 0.041 0.000 2.346 349 A HA 0.004 4.355 4.320 0.051 0.000 0.252 349 A C -0.377 177.261 177.584 0.090 0.000 1.089 349 A CA -0.112 51.968 52.037 0.072 0.000 0.797 349 A CB 0.828 19.902 19.000 0.124 0.000 1.047 349 A HN 0.058 8.235 8.150 0.045 0.000 0.494 350 L N -0.403 120.888 121.223 0.114 0.000 2.395 350 L HA 0.333 4.720 4.340 0.079 0.000 0.269 350 L C -1.211 175.790 176.870 0.218 0.000 1.133 350 L CA -3.425 51.489 54.840 0.124 0.000 0.812 350 L CB -1.097 41.030 42.059 0.113 0.000 1.125 350 L HN 0.268 8.559 8.230 0.102 0.000 0.452 351 P HA 0.064 4.518 4.420 0.056 0.000 0.261 351 P C -2.062 175.331 177.300 0.157 0.000 1.203 351 P CA 0.597 63.758 63.100 0.101 0.000 0.767 351 P CB -0.332 31.397 31.700 0.049 0.000 0.785 352 H N 0.000 119.082 119.070 0.020 0.000 0.000 352 H HA 0.000 4.567 4.556 0.018 0.000 0.000 352 H CA 0.000 56.059 56.048 0.019 0.000 0.000 352 H CB 0.000 29.776 29.762 0.023 0.000 0.000 352 H HN 0.000 8.192 8.280 -0.146 0.000 0.000