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 1xc5_1_A DATA FIRST_RESID 413 DATA SEQUENCE NGLMADPMKV YKDRQVMNMW SEQEKETFRE KFMQHPKNFG LIASFLERKT DATA SEQUENCE VAECVLYYYL TKKNENYK 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 413 N HA 0.000 4.741 4.740 0.001 0.000 0.220 413 N C 0.000 175.510 175.510 -0.001 0.000 1.280 413 N CA 0.000 53.050 53.050 0.001 0.000 0.885 413 N CB 0.000 38.489 38.487 0.003 0.000 1.341 414 G N -0.755 108.046 108.800 0.000 0.000 4.152 414 G HA2 0.164 4.123 3.960 -0.002 0.000 0.232 414 G HA3 0.164 4.123 3.960 -0.002 0.000 0.232 414 G C -1.687 173.214 174.900 0.001 0.000 3.663 414 G CA 0.020 45.119 45.100 -0.001 0.000 0.661 414 G HN 0.303 8.594 8.290 0.002 0.000 0.251 415 L N -0.673 120.551 121.223 0.002 0.000 2.932 415 L HA 0.500 4.842 4.340 0.003 0.000 0.168 415 L C 0.075 176.948 176.870 0.005 0.000 1.125 415 L CA 0.739 55.581 54.840 0.004 0.000 0.868 415 L CB 0.671 42.732 42.059 0.004 0.000 1.496 415 L HN -0.323 7.909 8.230 0.003 0.000 0.519 416 M N 2.303 121.907 119.600 0.007 0.000 2.325 416 M HA 0.194 4.680 4.480 0.010 0.000 0.305 416 M C -1.493 174.814 176.300 0.011 0.000 1.047 416 M CA -0.173 55.133 55.300 0.010 0.000 0.981 416 M CB -0.030 32.577 32.600 0.011 0.000 1.307 416 M HN -0.115 8.179 8.290 0.007 0.000 0.418 417 A N 1.964 124.791 122.820 0.010 0.000 2.517 417 A HA 0.188 4.518 4.320 0.017 0.000 0.300 417 A C -1.734 175.854 177.584 0.007 0.000 1.225 417 A CA 0.615 52.659 52.037 0.012 0.000 0.883 417 A CB 0.817 19.824 19.000 0.011 0.000 1.459 417 A HN 0.262 8.417 8.150 0.008 0.000 0.437 418 D N 3.919 124.324 120.400 0.008 0.000 2.198 418 D HA 0.427 5.061 4.640 -0.010 0.000 0.247 418 D C -1.848 174.445 176.300 -0.011 0.000 1.010 418 D CA -2.448 51.550 54.000 -0.003 0.000 0.880 418 D CB 1.530 42.331 40.800 0.001 0.000 1.209 418 D HN -0.078 8.301 8.370 0.015 0.000 0.451 419 P HA -0.004 4.398 4.420 -0.030 0.000 0.275 419 P C -1.784 175.420 177.300 -0.162 0.000 1.227 419 P CA 0.096 63.150 63.100 -0.077 0.000 0.781 419 P CB 0.800 32.434 31.700 -0.109 0.000 0.906 420 M N 3.291 122.767 119.600 -0.207 0.000 2.788 420 M HA 0.053 4.101 4.480 -0.720 0.000 0.182 420 M C -1.245 174.528 176.300 -0.878 0.000 2.041 420 M CA 0.786 55.804 55.300 -0.469 0.000 1.336 420 M CB 1.636 34.257 32.600 0.034 0.000 1.280 420 M HN -0.212 8.030 8.290 -0.079 0.000 0.610 421 K N 0.958 121.343 120.400 -0.026 0.000 2.166 421 K HA -0.273 4.427 4.320 0.633 0.000 0.258 421 K C -1.312 175.398 176.600 0.183 0.000 1.207 421 K CA 1.649 58.115 56.287 0.298 0.000 1.227 421 K CB -1.681 31.051 32.500 0.388 0.000 0.872 421 K HN 0.090 8.414 8.250 0.123 0.000 0.426 422 V N 4.618 124.566 119.914 0.058 0.000 3.520 422 V HA -0.098 4.109 4.120 0.145 0.000 0.221 422 V C 0.047 176.224 176.094 0.139 0.000 1.677 422 V CA 2.029 64.350 62.300 0.035 0.000 0.904 422 V CB 1.065 32.795 31.823 -0.155 0.000 0.955 422 V HN 0.152 8.467 8.190 0.208 0.000 0.469 423 Y N 0.680 121.008 120.300 0.048 0.000 2.348 423 Y HA -0.362 4.193 4.550 0.008 0.000 0.285 423 Y C 0.873 176.790 175.900 0.029 0.000 1.173 423 Y CA 1.023 59.138 58.100 0.026 0.000 1.263 423 Y CB -1.595 36.882 38.460 0.027 0.000 0.974 423 Y HN -0.386 7.523 8.280 -0.618 0.000 0.547 424 K N -4.252 116.384 120.400 0.393 0.000 2.308 424 K HA 0.069 4.461 4.320 0.120 0.000 0.197 424 K C 0.138 176.835 176.600 0.162 0.000 1.049 424 K CA 1.049 57.450 56.287 0.190 0.000 0.991 424 K CB 0.510 33.098 32.500 0.147 0.000 0.836 424 K HN -0.033 8.535 8.250 0.622 0.055 0.500 425 D N 0.062 120.581 120.400 0.199 0.000 2.491 425 D HA 0.239 4.974 4.640 0.159 0.000 0.228 425 D C 0.327 176.627 176.300 -0.001 0.000 1.183 425 D CA -0.558 53.543 54.000 0.169 0.000 0.827 425 D CB -0.184 40.855 40.800 0.398 0.000 0.989 425 D HN -0.159 8.229 8.370 0.252 0.133 0.494 426 R N 0.625 121.125 120.500 -0.001 0.000 2.189 426 R HA -0.293 3.977 4.340 -0.117 0.000 0.223 426 R C -0.079 176.147 176.300 -0.123 0.000 1.092 426 R CA 2.486 58.543 56.100 -0.071 0.000 0.989 426 R CB -0.115 30.172 30.300 -0.022 0.000 0.876 426 R HN -0.491 7.727 8.270 0.058 0.086 0.457 427 Q N -2.571 117.172 119.800 -0.095 0.000 2.217 427 Q HA 0.048 4.311 4.340 -0.129 0.000 0.226 427 Q C -0.582 175.306 176.000 -0.186 0.000 0.875 427 Q CA 0.214 55.948 55.803 -0.114 0.000 0.974 427 Q CB -1.112 27.595 28.738 -0.052 0.000 1.079 427 Q HN 0.050 8.249 8.270 -0.045 0.044 0.463 428 V N -0.826 118.886 119.914 -0.336 0.000 3.212 428 V HA 0.080 4.152 4.120 -0.411 -0.198 0.244 428 V C 1.975 177.354 176.094 -1.192 0.000 1.151 428 V CA 1.010 62.931 62.300 -0.633 0.000 1.119 428 V CB 1.085 32.535 31.823 -0.621 0.000 0.838 428 V HN -0.347 7.468 8.190 -0.323 0.181 0.470 429 M N -2.592 116.466 119.600 -0.904 0.000 2.255 429 M HA -0.354 3.502 4.480 -1.039 0.000 0.259 429 M C -0.289 175.730 176.300 -0.469 0.000 1.071 429 M CA 3.652 58.503 55.300 -0.749 0.000 1.074 429 M CB -0.391 31.976 32.600 -0.389 0.000 1.384 429 M HN -0.414 7.491 8.290 -0.641 0.000 0.415 430 N N -2.525 115.951 118.700 -0.374 0.000 2.299 430 N HA 0.122 4.812 4.740 -0.084 0.000 0.246 430 N C -1.685 173.748 175.510 -0.129 0.000 1.254 430 N CA 0.078 53.029 53.050 -0.165 0.000 0.879 430 N CB 0.985 39.413 38.487 -0.098 0.000 1.214 430 N HN -0.216 7.877 8.380 -0.405 0.045 0.510 431 M N -1.387 118.076 119.600 -0.228 0.000 2.756 431 M HA 0.070 4.593 4.480 0.071 0.000 0.113 431 M C -2.246 174.044 176.300 -0.016 0.000 0.892 431 M CA 1.054 56.326 55.300 -0.047 0.000 0.646 431 M CB 0.903 33.485 32.600 -0.030 0.000 3.079 431 M HN 0.113 7.877 8.290 -0.538 0.203 0.294 432 W N 3.265 124.573 121.300 0.014 0.000 2.422 432 W HA 0.210 5.010 4.660 0.233 0.000 0.349 432 W C -1.384 175.241 176.519 0.176 0.000 1.062 432 W CA -1.789 55.656 57.345 0.166 0.000 1.497 432 W CB -1.603 27.992 29.460 0.224 0.000 1.407 432 W HN 0.379 8.946 8.180 0.645 0.000 0.393 433 S N 3.299 119.207 115.700 0.346 0.000 2.608 433 S HA -0.068 4.498 4.470 0.159 0.000 0.261 433 S C 1.161 175.882 174.600 0.202 0.000 1.314 433 S CA -0.671 57.654 58.200 0.209 0.000 0.992 433 S CB 1.746 65.030 63.200 0.140 0.000 0.935 433 S HN -0.291 8.214 8.310 0.325 0.000 0.564 434 E N 1.598 121.862 120.200 0.107 0.000 2.130 434 E HA -0.364 4.021 4.350 0.059 0.000 0.196 434 E C 1.583 178.220 176.600 0.062 0.000 0.998 434 E CA 3.341 59.780 56.400 0.065 0.000 0.806 434 E CB -0.022 29.692 29.700 0.024 0.000 0.738 434 E HN 0.616 9.026 8.360 0.082 0.000 0.459 435 Q N -3.182 116.657 119.800 0.065 0.000 2.137 435 Q HA -0.173 4.314 4.340 0.013 -0.140 0.198 435 Q C 1.202 177.213 176.000 0.019 0.000 0.960 435 Q CA 2.584 58.409 55.803 0.036 0.000 0.847 435 Q CB -0.075 28.686 28.738 0.037 0.000 0.915 435 Q HN -0.024 8.277 8.270 0.076 0.015 0.448 436 E N -1.550 118.717 120.200 0.111 0.000 2.028 436 E HA -0.273 4.161 4.350 0.020 -0.072 0.191 436 E C 2.406 178.747 176.600 -0.431 0.000 0.988 436 E CA 2.399 58.877 56.400 0.130 0.000 0.799 436 E CB -0.586 29.477 29.700 0.606 0.000 0.755 436 E HN 0.034 8.406 8.360 0.168 0.088 0.447 437 K N -1.386 119.156 120.400 0.237 0.000 2.293 437 K HA -0.466 4.422 4.320 0.946 0.000 0.204 437 K C 2.252 178.812 176.600 -0.066 0.000 1.045 437 K CA 3.707 60.207 56.287 0.354 0.000 0.933 437 K CB -0.637 32.121 32.500 0.431 0.000 0.736 437 K HN 0.692 9.083 8.250 0.432 0.118 0.463 438 E N -1.885 118.220 120.200 -0.159 0.000 2.153 438 E HA -0.279 4.055 4.350 -0.027 0.000 0.194 438 E C 1.965 178.457 176.600 -0.180 0.000 0.988 438 E CA 2.889 59.222 56.400 -0.112 0.000 0.811 438 E CB -0.295 29.360 29.700 -0.075 0.000 0.746 438 E HN 0.036 8.131 8.360 -0.125 0.191 0.466 439 T N 1.028 115.329 114.554 -0.421 0.000 2.814 439 T HA -0.171 4.099 4.350 -0.134 0.000 0.254 439 T C 1.429 176.123 174.700 -0.009 0.000 1.037 439 T CA 5.093 67.044 62.100 -0.248 0.000 1.143 439 T CB 0.311 69.083 68.868 -0.161 0.000 0.866 439 T HN 0.251 7.923 8.240 -0.713 0.141 0.431 440 F N -0.348 119.838 119.950 0.393 0.000 2.186 440 F HA -0.064 4.807 4.527 0.573 0.000 0.299 440 F C 1.854 177.704 175.800 0.083 0.000 1.090 440 F CA 1.335 59.499 58.000 0.274 0.000 1.307 440 F CB -1.627 37.388 39.000 0.025 0.000 1.019 440 F HN -0.816 6.360 8.300 -1.872 0.000 0.489 441 R N -0.153 120.454 120.500 0.179 0.000 2.115 441 R HA -0.320 4.192 4.340 0.286 0.000 0.226 441 R C 2.025 178.475 176.300 0.251 0.000 1.100 441 R CA 3.044 59.314 56.100 0.284 0.000 0.980 441 R CB -0.108 30.413 30.300 0.369 0.000 0.875 441 R HN 0.467 8.667 8.270 0.095 0.127 0.445 442 E N -0.360 119.928 120.200 0.146 0.000 2.072 442 E HA -0.286 4.116 4.350 0.087 0.000 0.191 442 E C 2.148 178.818 176.600 0.116 0.000 0.985 442 E CA 3.125 59.578 56.400 0.088 0.000 0.801 442 E CB -0.330 29.370 29.700 -0.001 0.000 0.750 442 E HN -0.509 7.789 8.360 0.090 0.116 0.452 443 K N -0.440 120.072 120.400 0.188 0.000 2.057 443 K HA -0.251 4.191 4.320 0.203 0.000 0.206 443 K C 2.093 178.953 176.600 0.433 0.000 1.050 443 K CA 3.291 59.763 56.287 0.308 0.000 0.935 443 K CB -0.149 32.600 32.500 0.415 0.000 0.715 443 K HN -0.461 7.911 8.250 0.204 0.000 0.439 444 F N 1.102 121.216 119.950 0.274 0.000 2.293 444 F HA -0.026 4.867 4.527 0.304 -0.184 0.300 444 F C 0.997 176.902 175.800 0.174 0.000 1.086 444 F CA 2.635 60.785 58.000 0.250 0.000 1.375 444 F CB 0.551 39.688 39.000 0.229 0.000 1.045 444 F HN -0.422 8.191 8.300 0.521 0.000 0.516 445 M N -2.980 116.790 119.600 0.283 0.000 2.236 445 M HA -0.295 4.275 4.480 0.150 0.000 0.266 445 M C 1.700 177.997 176.300 -0.005 0.000 1.070 445 M CA 2.048 57.435 55.300 0.145 0.000 1.137 445 M CB -0.521 32.175 32.600 0.160 0.000 1.378 445 M HN -0.383 7.884 8.290 0.331 0.221 0.426 446 Q N -2.718 117.057 119.800 -0.042 0.000 2.119 446 Q HA -0.195 4.045 4.340 -0.166 0.000 0.201 446 Q C 0.945 176.730 176.000 -0.359 0.000 0.972 446 Q CA 1.716 57.388 55.803 -0.219 0.000 0.847 446 Q CB 0.934 29.486 28.738 -0.310 0.000 0.903 446 Q HN -0.002 8.088 8.270 0.036 0.201 0.433 447 H N -0.822 118.212 119.070 -0.060 0.000 2.556 447 H HA 0.368 4.879 4.556 -0.075 0.000 0.240 447 H C -2.382 172.795 175.328 -0.252 0.000 1.543 447 H CA -3.076 52.911 56.048 -0.102 0.000 1.287 447 H CB -0.675 29.064 29.762 -0.039 0.000 1.529 447 H HN 0.097 8.248 8.280 0.002 0.130 0.553 448 P HA -0.263 3.976 4.420 -0.301 0.000 0.253 448 P C -0.208 176.909 177.300 -0.305 0.000 1.159 448 P CA 0.710 63.667 63.100 -0.238 0.000 0.779 448 P CB -0.208 31.420 31.700 -0.120 0.000 0.745 449 K N 4.599 124.642 120.400 -0.595 0.000 4.838 449 K HA -0.369 3.566 4.320 -0.640 0.000 0.300 449 K C -0.982 175.487 176.600 -0.218 0.000 0.861 449 K CA 0.941 56.966 56.287 -0.436 0.000 0.929 449 K CB -1.279 31.119 32.500 -0.171 0.000 1.772 449 K HN 0.438 8.145 8.250 -0.905 0.000 0.422 450 N N -0.449 118.144 118.700 -0.177 0.000 2.663 450 N HA -0.038 4.714 4.740 0.021 0.000 0.250 450 N C 0.153 175.808 175.510 0.241 0.000 1.043 450 N CA -0.191 52.879 53.050 0.035 0.000 0.929 450 N CB 0.705 39.207 38.487 0.025 0.000 1.665 450 N HN 0.022 8.164 8.380 -0.398 0.000 0.484 451 F N -0.615 119.418 119.950 0.139 0.000 2.907 451 F HA -0.286 4.385 4.527 0.240 0.000 0.244 451 F C -0.365 175.477 175.800 0.071 0.000 1.007 451 F CA 0.422 58.530 58.000 0.180 0.000 0.872 451 F CB -1.428 37.688 39.000 0.193 0.000 0.767 451 F HN 0.237 8.862 8.300 0.542 0.000 0.837 452 G N -2.434 106.434 108.800 0.114 0.000 2.625 452 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.215 452 G HA3 -0.007 3.966 3.960 0.022 0.000 0.215 452 G C -1.371 173.511 174.900 -0.031 0.000 1.465 452 G CA 0.133 45.244 45.100 0.017 0.000 0.567 452 G HN -0.105 8.270 8.290 0.137 -0.003 1.088 453 L N -0.717 120.469 121.223 -0.062 0.000 2.162 453 L HA -0.058 4.255 4.340 -0.045 0.000 0.205 453 L C 1.212 178.151 176.870 0.115 0.000 1.086 453 L CA 1.214 56.004 54.840 -0.083 0.000 0.778 453 L CB 0.277 42.080 42.059 -0.427 0.000 0.928 453 L HN -0.358 7.830 8.230 -0.071 0.000 0.446 454 I N -0.866 119.802 120.570 0.163 0.000 2.208 454 I HA -0.401 4.264 4.170 0.824 0.000 0.245 454 I C 0.046 176.059 176.117 -0.173 0.000 1.097 454 I CA 2.690 64.182 61.300 0.321 0.000 1.363 454 I CB -0.417 37.821 38.000 0.396 0.000 1.051 454 I HN -0.179 8.094 8.210 0.104 0.000 0.413 455 A N -4.417 118.275 122.820 -0.212 0.000 2.337 455 A HA 0.232 4.403 4.320 -0.397 -0.089 0.227 455 A C 0.228 177.659 177.584 -0.254 0.000 1.259 455 A CA 0.657 52.500 52.037 -0.324 0.000 0.870 455 A CB -1.071 17.708 19.000 -0.369 0.000 0.927 455 A HN 0.067 8.137 8.150 -0.120 0.007 0.497 456 S N -0.625 114.959 115.700 -0.194 0.000 2.575 456 S HA 0.128 4.526 4.470 -0.121 0.000 0.230 456 S C 1.253 175.812 174.600 -0.068 0.000 1.062 456 S CA 1.656 59.792 58.200 -0.106 0.000 0.913 456 S CB 0.927 64.106 63.200 -0.036 0.000 0.837 456 S HN -0.243 7.746 8.310 -0.154 0.229 0.487 457 F N 1.625 121.559 119.950 -0.027 0.000 2.473 457 F HA 0.059 4.566 4.527 -0.033 0.000 0.294 457 F C -0.894 174.889 175.800 -0.029 0.000 1.103 457 F CA 1.426 59.415 58.000 -0.017 0.000 1.442 457 F CB 0.359 39.370 39.000 0.020 0.000 1.097 457 F HN -0.311 7.915 8.300 -0.124 0.000 0.547 458 L N -4.489 116.241 121.223 -0.821 0.000 3.073 458 L HA 0.662 5.065 4.340 -0.225 -0.198 0.242 458 L C 0.459 177.131 176.870 -0.330 0.000 1.317 458 L CA -2.869 51.667 54.840 -0.506 0.000 1.081 458 L CB -2.127 39.564 42.059 -0.614 0.000 1.456 458 L HN -0.678 6.832 8.230 -1.200 0.000 0.525 459 E N 2.347 122.400 120.200 -0.244 0.000 2.689 459 E HA -0.622 3.630 4.350 -0.163 0.000 0.247 459 E C 0.496 176.989 176.600 -0.178 0.000 1.031 459 E CA 3.655 59.948 56.400 -0.179 0.000 1.400 459 E CB -0.285 29.331 29.700 -0.138 0.000 1.296 459 E HN -0.191 7.948 8.360 -0.216 0.092 0.475 460 R N -3.204 117.189 120.500 -0.178 0.000 2.204 460 R HA -0.295 3.960 4.340 -0.140 0.000 0.253 460 R C 0.534 176.713 176.300 -0.202 0.000 1.172 460 R CA 1.982 57.977 56.100 -0.175 0.000 0.994 460 R CB -0.193 29.995 30.300 -0.186 0.000 0.874 460 R HN 0.246 8.407 8.270 -0.176 0.003 0.462 461 K N -0.517 119.741 120.400 -0.237 0.000 2.347 461 K HA 0.264 4.487 4.320 -0.161 0.000 0.262 461 K C -1.445 175.043 176.600 -0.186 0.000 1.052 461 K CA -1.798 54.369 56.287 -0.200 0.000 0.946 461 K CB -0.835 31.547 32.500 -0.197 0.000 1.220 461 K HN 0.216 8.131 8.250 -0.260 0.179 0.450 462 T N 2.214 116.685 114.554 -0.137 0.000 2.754 462 T HA 0.056 4.463 4.350 -0.158 -0.152 0.286 462 T C 1.370 175.949 174.700 -0.203 0.000 0.997 462 T CA -0.885 61.129 62.100 -0.142 0.000 0.982 462 T CB 1.175 69.992 68.868 -0.085 0.000 1.027 462 T HN -0.192 7.987 8.240 -0.102 0.000 0.529 463 V N 1.036 120.833 119.914 -0.197 0.000 2.237 463 V HA -0.505 3.270 4.120 -0.575 0.000 0.245 463 V C 1.650 177.651 176.094 -0.154 0.000 1.046 463 V CA 5.099 67.235 62.300 -0.273 0.000 1.007 463 V CB -0.157 31.617 31.823 -0.081 0.000 0.638 463 V HN 0.377 8.485 8.190 -0.136 0.000 0.445 464 A N -1.907 120.905 122.820 -0.013 0.000 2.015 464 A HA -0.104 4.300 4.320 0.139 0.000 0.219 464 A C 1.300 178.933 177.584 0.082 0.000 1.163 464 A CA 2.479 54.558 52.037 0.070 0.000 0.646 464 A CB -1.018 18.015 19.000 0.056 0.000 0.806 464 A HN -0.245 7.891 8.150 -0.023 0.000 0.448 465 E N -2.708 117.510 120.200 0.029 0.000 2.478 465 E HA 0.010 4.432 4.350 0.120 0.000 0.194 465 E C 1.284 177.973 176.600 0.149 0.000 1.045 465 E CA 1.209 57.657 56.400 0.079 0.000 0.868 465 E CB 0.011 29.727 29.700 0.026 0.000 0.885 465 E HN 0.225 8.438 8.360 -0.026 0.131 0.505 466 C N -0.241 119.059 119.300 0.001 0.000 2.468 466 C HA -0.187 4.422 4.460 0.247 0.000 0.277 466 C C 1.258 176.350 174.990 0.170 0.000 1.400 466 C CA 2.097 61.075 59.018 -0.066 0.000 1.770 466 C CB -0.196 27.064 27.740 -0.801 0.000 1.905 466 C HN 0.051 8.020 8.230 -0.124 0.187 0.519 467 V N 0.944 121.091 119.914 0.388 0.000 2.660 467 V HA -0.389 4.193 4.120 0.769 0.000 0.257 467 V C -0.103 176.311 176.094 0.533 0.000 1.088 467 V CA 3.071 65.730 62.300 0.598 0.000 1.106 467 V CB -0.079 32.040 31.823 0.494 0.000 0.686 467 V HN -0.455 7.881 8.190 0.292 0.030 0.481 468 L N -2.070 119.395 121.223 0.404 0.000 2.622 468 L HA -0.219 4.357 4.340 0.392 0.000 0.233 468 L C 1.263 178.065 176.870 -0.112 0.000 1.156 468 L CA 1.595 56.629 54.840 0.322 0.000 0.866 468 L CB -0.778 41.572 42.059 0.486 0.000 0.980 468 L HN -0.629 7.786 8.230 0.390 0.049 0.448 469 Y N -0.019 119.835 120.300 -0.743 0.000 2.522 469 Y HA -0.200 2.785 4.550 -2.608 0.000 0.277 469 Y C 0.155 175.628 175.900 -0.712 0.000 1.104 469 Y CA 2.182 59.242 58.100 -1.734 0.000 1.260 469 Y CB 1.155 38.100 38.460 -2.525 0.000 1.151 469 Y HN 0.383 8.384 8.280 -0.109 0.213 0.539 470 Y N 0.804 120.874 120.300 -0.383 0.000 2.206 470 Y HA -0.215 4.015 4.550 -0.532 0.000 0.292 470 Y C 0.964 176.728 175.900 -0.228 0.000 1.123 470 Y CA 1.286 59.203 58.100 -0.304 0.000 1.142 470 Y CB 0.128 38.535 38.460 -0.090 0.000 1.006 470 Y HN -0.873 7.527 8.280 0.199 0.000 0.518 471 Y N -1.966 117.534 120.300 -1.333 0.000 2.616 471 Y HA -0.141 3.700 4.550 -1.182 0.000 0.296 471 Y C -0.143 175.472 175.900 -0.475 0.000 1.154 471 Y CA 1.342 58.787 58.100 -1.092 0.000 1.325 471 Y CB -0.384 37.515 38.460 -0.935 0.000 1.007 471 Y HN -0.676 7.084 8.280 -0.867 0.000 0.542 472 L N -1.404 119.297 121.223 -0.871 0.000 2.253 472 L HA 0.058 4.056 4.340 -0.570 0.000 0.205 472 L C 2.248 178.925 176.870 -0.322 0.000 1.078 472 L CA 1.203 55.675 54.840 -0.613 0.000 0.805 472 L CB -0.104 41.631 42.059 -0.540 0.000 0.963 472 L HN -0.361 7.279 8.230 -0.857 0.076 0.459 473 T N -1.228 113.124 114.554 -0.337 0.000 2.788 473 T HA -0.340 3.926 4.350 -0.139 0.000 0.268 473 T C 1.275 176.066 174.700 0.151 0.000 1.044 473 T CA 3.871 65.905 62.100 -0.111 0.000 1.139 473 T CB -0.090 68.712 68.868 -0.110 0.000 0.867 473 T HN -0.517 7.419 8.240 -0.506 0.000 0.454 474 K N -1.414 119.009 120.400 0.039 0.000 2.446 474 K HA 0.182 4.627 4.320 0.207 0.000 0.203 474 K C -0.379 176.195 176.600 -0.044 0.000 1.027 474 K CA -0.725 55.560 56.287 -0.003 0.000 1.166 474 K CB -0.519 31.798 32.500 -0.305 0.000 0.869 474 K HN -0.668 7.486 8.250 -0.142 0.011 0.504 475 K N -0.437 119.927 120.400 -0.061 0.000 2.684 475 K HA -0.045 4.260 4.320 -0.025 0.000 0.215 475 K C -0.843 175.747 176.600 -0.017 0.000 1.073 475 K CA 0.791 57.053 56.287 -0.042 0.000 1.197 475 K CB -0.828 31.631 32.500 -0.068 0.000 0.955 475 K HN -0.490 7.496 8.250 -0.086 0.213 0.473 476 N N -3.259 115.444 118.700 0.004 0.000 2.251 476 N HA -0.095 4.650 4.740 0.008 0.000 0.323 476 N C -0.188 175.340 175.510 0.029 0.000 0.966 476 N CA 1.004 54.061 53.050 0.011 0.000 0.656 476 N CB 0.084 38.573 38.487 0.002 0.000 2.147 476 N HN -0.291 7.990 8.380 0.017 0.109 0.877 477 E N 0.360 120.597 120.200 0.063 0.000 2.290 477 E HA 0.037 4.419 4.350 0.053 0.000 0.197 477 E C -1.100 175.571 176.600 0.119 0.000 0.948 477 E CA -0.224 56.231 56.400 0.092 0.000 0.895 477 E CB 1.145 30.911 29.700 0.109 0.000 0.865 477 E HN -0.335 8.071 8.360 0.077 0.000 0.486 478 N N -2.764 116.001 118.700 0.109 0.000 2.727 478 N HA -0.330 4.398 4.740 -0.020 0.000 0.251 478 N C -0.887 174.666 175.510 0.072 0.000 1.040 478 N CA 0.861 53.936 53.050 0.041 0.000 0.712 478 N CB -1.428 37.073 38.487 0.023 0.000 0.912 478 N HN 0.217 8.660 8.380 0.105 0.000 0.545 479 Y N -4.649 115.642 120.300 -0.015 0.000 2.801 479 Y HA 0.069 4.619 4.550 -0.000 0.000 0.340 479 Y C -1.093 174.812 175.900 0.008 0.000 1.088 479 Y CA -1.978 56.120 58.100 -0.004 0.000 1.444 479 Y CB -1.354 37.102 38.460 -0.007 0.000 1.251 479 Y HN -0.110 8.308 8.280 0.230 0.000 0.522 480 K N 0.000 120.244 120.400 -0.261 0.000 0.000 480 K HA 0.000 4.098 4.320 -0.370 0.000 0.000 480 K CA 0.000 56.144 56.287 -0.239 0.000 0.000 480 K CB 0.000 32.399 32.500 -0.169 0.000 0.000 480 K HN 0.000 8.053 8.250 -0.162 0.100 0.000