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 1ntc_3_B DATA FIRST_RESID 379 DATA SEQUENCE MDLPGELFEA STPDSPSHLP PDSWATLLAQ WADRALRSGH QNLLSEAQPE DATA SEQUENCE LERTLLTTAL RHTQGHKQEA ARLLGWGAAT LTAKLKELGM E 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 379 M HA 0.000 4.481 4.480 0.002 0.000 0.227 379 M C 0.000 176.302 176.300 0.003 0.000 1.140 379 M CA 0.000 55.301 55.300 0.002 0.000 0.988 379 M CB 0.000 32.602 32.600 0.004 0.000 1.302 380 D N 2.582 122.984 120.400 0.004 0.000 2.466 380 D HA 0.726 5.369 4.640 0.004 0.000 0.262 380 D C -1.920 174.385 176.300 0.009 0.000 1.177 380 D CA 0.149 54.152 54.000 0.005 0.000 1.035 380 D CB 1.869 42.672 40.800 0.004 0.000 1.105 380 D HN 0.292 8.664 8.370 0.004 0.000 0.551 381 L N -0.419 120.810 121.223 0.011 0.000 2.333 381 L HA 0.329 4.680 4.340 0.019 0.000 0.263 381 L C -1.391 175.490 176.870 0.017 0.000 1.014 381 L CA -1.823 53.027 54.840 0.016 0.000 0.820 381 L CB 1.680 43.749 42.059 0.017 0.000 1.352 381 L HN -0.040 8.195 8.230 0.009 0.000 0.421 382 P HA 0.021 4.451 4.420 0.016 0.000 0.225 382 P C -0.763 176.549 177.300 0.020 0.000 1.156 382 P CA 0.119 63.231 63.100 0.021 0.000 0.787 382 P CB 0.717 32.433 31.700 0.026 0.000 0.802 383 G N 0.075 108.890 108.800 0.025 0.000 2.513 383 G HA2 -0.119 3.852 3.960 0.018 0.000 0.182 383 G HA3 -0.119 3.855 3.960 0.022 0.000 0.182 383 G C -2.244 172.674 174.900 0.030 0.000 1.190 383 G CA 0.141 45.255 45.100 0.023 0.000 0.987 383 G HN -0.345 7.930 8.290 0.029 0.032 0.479 384 E N 1.470 121.689 120.200 0.032 0.000 3.351 384 E HA 0.137 4.815 4.350 0.035 -0.308 0.220 384 E C -1.311 175.324 176.600 0.058 0.000 1.150 384 E CA -0.348 56.075 56.400 0.037 0.000 1.359 384 E CB -0.619 29.097 29.700 0.026 0.000 1.365 384 E HN 0.165 8.542 8.360 0.028 0.000 0.434 385 L N -3.114 118.160 121.223 0.085 0.000 2.562 385 L HA 0.295 4.726 4.340 0.151 0.000 0.266 385 L C -1.034 175.996 176.870 0.267 0.000 0.949 385 L CA 0.591 55.519 54.840 0.147 0.000 0.879 385 L CB 1.314 43.429 42.059 0.094 0.000 1.278 385 L HN -0.560 7.854 8.230 0.079 -0.136 0.404 386 F N 1.696 121.645 119.950 -0.002 0.000 2.259 386 F HA -0.237 4.289 4.527 -0.002 0.000 0.309 386 F C -0.349 175.450 175.800 -0.002 0.000 1.079 386 F CA 1.070 59.069 58.000 -0.002 0.000 1.099 386 F CB 0.079 39.078 39.000 -0.001 0.000 1.521 386 F HN 0.016 8.522 8.300 0.344 0.000 0.783 387 E N 2.225 122.420 120.200 -0.009 0.000 2.416 387 E HA 0.198 4.558 4.350 0.017 0.000 0.280 387 E C -1.873 174.698 176.600 -0.049 0.000 1.055 387 E CA -0.460 55.939 56.400 -0.003 0.000 0.825 387 E CB 1.582 31.299 29.700 0.028 0.000 1.312 387 E HN -0.264 8.043 8.360 -0.087 0.000 0.452 388 A N 1.257 124.057 122.820 -0.033 0.000 2.457 388 A HA 0.102 4.398 4.320 -0.041 0.000 0.305 388 A C -1.699 175.871 177.584 -0.023 0.000 1.110 388 A CA -0.446 51.566 52.037 -0.041 0.000 0.616 388 A CB 0.886 19.846 19.000 -0.066 0.000 1.371 388 A HN 0.039 8.180 8.150 -0.015 0.000 0.525 389 S N 0.857 116.543 115.700 -0.023 0.000 2.434 389 S HA 0.096 4.561 4.470 -0.007 0.000 0.318 389 S C -0.794 173.801 174.600 -0.009 0.000 1.062 389 S CA 0.192 58.385 58.200 -0.012 0.000 1.116 389 S CB 0.408 63.601 63.200 -0.012 0.000 0.977 389 S HN 0.144 8.435 8.310 -0.031 0.000 0.480 390 T N 3.126 117.678 114.554 -0.003 0.000 4.314 390 T HA 0.285 4.639 4.350 0.006 0.000 0.234 390 T C -2.226 172.479 174.700 0.008 0.000 0.954 390 T CA -0.430 61.672 62.100 0.003 0.000 1.329 390 T CB 0.495 69.361 68.868 -0.003 0.000 0.883 390 T HN 0.138 8.377 8.240 -0.001 0.000 0.577 391 P HA 0.135 4.561 4.420 0.010 0.000 0.256 391 P C -0.630 176.678 177.300 0.012 0.000 1.688 391 P CA -0.108 62.998 63.100 0.010 0.000 1.162 391 P CB -0.916 30.789 31.700 0.008 0.000 1.870 392 D N 0.419 120.827 120.400 0.014 0.000 2.751 392 D HA -0.331 4.319 4.640 0.016 0.000 0.233 392 D C -1.970 174.340 176.300 0.018 0.000 1.149 392 D CA 1.660 55.670 54.000 0.016 0.000 0.682 392 D CB -1.439 39.370 40.800 0.015 0.000 1.068 392 D HN -0.005 8.354 8.370 0.014 0.019 0.429 393 S N -2.605 113.107 115.700 0.020 0.000 2.317 393 S HA 0.334 4.819 4.470 0.024 0.000 0.144 393 S C -0.889 173.732 174.600 0.035 0.000 1.660 393 S CA -1.678 56.537 58.200 0.025 0.000 1.273 393 S CB 0.910 64.125 63.200 0.024 0.000 1.330 393 S HN -0.234 8.075 8.310 0.018 0.012 0.395 394 P HA 0.085 4.529 4.420 0.041 0.000 0.225 394 P C 0.154 177.511 177.300 0.095 0.000 1.156 394 P CA 0.518 63.648 63.100 0.050 0.000 0.787 394 P CB 0.417 32.140 31.700 0.038 0.000 0.802 395 S N -1.737 114.008 115.700 0.076 0.000 2.632 395 S HA 0.004 4.548 4.470 0.124 0.000 0.267 395 S C -0.300 174.374 174.600 0.123 0.000 1.276 395 S CA -0.671 57.574 58.200 0.075 0.000 0.998 395 S CB 0.867 64.055 63.200 -0.019 0.000 0.953 395 S HN -0.305 8.002 8.310 0.045 0.030 0.547 396 H N 2.350 121.415 119.070 -0.009 0.000 3.681 396 H HA 0.190 4.745 4.556 -0.003 0.000 0.332 396 H C -0.839 174.486 175.328 -0.006 0.000 1.668 396 H CA -0.577 55.468 56.048 -0.006 0.000 1.170 396 H CB 0.649 30.407 29.762 -0.007 0.000 1.645 396 H HN 0.030 8.044 8.280 -0.443 0.000 0.703 397 L N 1.586 122.842 121.223 0.054 0.000 3.271 397 L HA -0.125 4.254 4.340 0.065 0.000 0.625 397 L C -2.184 174.656 176.870 -0.049 0.000 1.016 397 L CA -0.348 54.480 54.840 -0.019 0.000 1.256 397 L CB 0.213 42.174 42.059 -0.164 0.000 1.457 397 L HN 0.129 8.523 8.230 0.274 0.000 0.754 398 P HA 0.393 4.823 4.420 0.015 0.000 0.275 398 P C -2.306 175.008 177.300 0.022 0.000 1.276 398 P CA -1.567 61.544 63.100 0.018 0.000 0.782 398 P CB 0.083 31.803 31.700 0.033 0.000 0.851 399 P HA 0.072 4.492 4.420 -0.001 0.000 0.276 399 P C -0.952 176.407 177.300 0.098 0.000 1.264 399 P CA -0.378 62.735 63.100 0.021 0.000 0.769 399 P CB 0.839 32.508 31.700 -0.052 0.000 0.840 400 D N 3.346 123.790 120.400 0.073 0.000 2.213 400 D HA -0.106 4.595 4.640 0.102 0.000 0.205 400 D C 0.978 177.347 176.300 0.116 0.000 0.961 400 D CA 1.333 55.387 54.000 0.089 0.000 0.853 400 D CB 0.304 41.135 40.800 0.051 0.000 0.967 400 D HN 0.294 8.690 8.370 0.043 0.000 0.496 401 S N 2.313 118.066 115.700 0.088 0.000 3.697 401 S HA 0.013 4.544 4.470 0.102 0.000 0.207 401 S C -0.332 174.342 174.600 0.123 0.000 1.459 401 S CA -0.646 57.610 58.200 0.092 0.000 1.122 401 S CB -1.813 61.414 63.200 0.045 0.000 1.311 401 S HN 0.132 8.477 8.310 0.057 0.000 0.487 402 W N 4.431 125.720 121.300 -0.019 0.000 2.292 402 W HA -0.597 4.036 4.660 -0.045 0.000 0.330 402 W C 0.722 177.239 176.519 -0.003 0.000 1.264 402 W CA 5.844 63.173 57.345 -0.026 0.000 1.235 402 W CB -0.083 29.360 29.460 -0.029 0.000 1.164 402 W HN -0.292 8.031 8.180 0.355 0.071 0.461 403 A N -3.542 119.475 122.820 0.329 0.000 1.884 403 A HA -0.477 3.988 4.320 0.242 0.000 0.219 403 A C 1.771 179.409 177.584 0.091 0.000 1.197 403 A CA 3.796 55.954 52.037 0.202 0.000 0.637 403 A CB -1.464 17.639 19.000 0.171 0.000 0.827 403 A HN 0.430 8.814 8.150 0.390 0.000 0.450 404 T N 1.297 115.893 114.554 0.071 0.000 2.759 404 T HA -0.288 4.087 4.350 0.042 0.000 0.269 404 T C 1.870 176.575 174.700 0.009 0.000 1.042 404 T CA 3.901 66.024 62.100 0.038 0.000 1.140 404 T CB -0.727 68.161 68.868 0.034 0.000 0.864 404 T HN -0.249 8.047 8.240 0.092 0.000 0.455 405 L N 0.653 121.850 121.223 -0.044 0.000 2.291 405 L HA -0.058 4.253 4.340 -0.049 0.000 0.214 405 L C 1.633 178.459 176.870 -0.075 0.000 1.120 405 L CA 2.384 57.160 54.840 -0.107 0.000 0.799 405 L CB -0.881 41.022 42.059 -0.261 0.000 0.925 405 L HN 0.348 8.344 8.230 -0.040 0.210 0.446 406 L N 0.381 121.560 121.223 -0.074 0.000 2.202 406 L HA -0.148 4.288 4.340 0.161 0.000 0.205 406 L C 1.546 178.517 176.870 0.168 0.000 1.083 406 L CA 2.352 57.234 54.840 0.070 0.000 0.790 406 L CB -0.594 41.471 42.059 0.012 0.000 0.942 406 L HN 0.143 8.158 8.230 -0.072 0.172 0.452 407 A N -1.157 121.718 122.820 0.093 0.000 1.930 407 A HA -0.259 4.095 4.320 0.057 0.000 0.217 407 A C 2.506 180.116 177.584 0.044 0.000 1.175 407 A CA 3.166 55.240 52.037 0.062 0.000 0.627 407 A CB -0.574 18.454 19.000 0.047 0.000 0.815 407 A HN 0.500 8.692 8.150 0.069 0.000 0.443 408 Q N -2.558 117.278 119.800 0.059 0.000 2.123 408 Q HA -0.166 4.183 4.340 0.014 0.000 0.196 408 Q C 1.787 177.829 176.000 0.070 0.000 0.958 408 Q CA 2.851 58.681 55.803 0.044 0.000 0.841 408 Q CB 0.419 29.182 28.738 0.043 0.000 0.915 408 Q HN -0.578 7.731 8.270 0.065 0.000 0.455 409 W N 1.623 122.873 121.300 -0.082 0.000 2.354 409 W HA -0.437 4.181 4.660 -0.071 0.000 0.315 409 W C 1.042 177.525 176.519 -0.060 0.000 1.206 409 W CA 4.099 61.394 57.345 -0.084 0.000 1.290 409 W CB -0.392 28.988 29.460 -0.133 0.000 1.152 409 W HN -0.243 7.985 8.180 0.253 0.104 0.489 410 A N -2.858 119.785 122.820 -0.294 0.000 2.032 410 A HA -0.451 3.220 4.320 -1.080 0.000 0.221 410 A C 1.883 179.239 177.584 -0.380 0.000 1.165 410 A CA 3.449 55.148 52.037 -0.563 0.000 0.645 410 A CB -1.261 17.612 19.000 -0.212 0.000 0.807 410 A HN -0.100 8.136 8.150 0.143 0.000 0.453 411 D N -2.247 118.023 120.400 -0.217 0.000 2.144 411 D HA -0.152 4.390 4.640 -0.163 0.000 0.207 411 D C 2.284 178.494 176.300 -0.150 0.000 0.970 411 D CA 2.887 56.795 54.000 -0.155 0.000 0.853 411 D CB -0.061 40.690 40.800 -0.083 0.000 1.007 411 D HN -0.854 7.290 8.370 -0.144 0.139 0.469 412 R N -1.537 118.884 120.500 -0.132 0.000 2.127 412 R HA -0.320 3.983 4.340 -0.061 0.000 0.238 412 R C 2.049 178.269 176.300 -0.133 0.000 1.134 412 R CA 2.988 59.031 56.100 -0.095 0.000 0.975 412 R CB 0.044 30.318 30.300 -0.043 0.000 0.865 412 R HN 0.207 8.410 8.270 -0.112 0.000 0.447 413 A N -2.842 119.819 122.820 -0.265 0.000 1.970 413 A HA -0.020 4.210 4.320 -0.149 0.000 0.216 413 A C 1.461 178.986 177.584 -0.098 0.000 1.170 413 A CA 2.173 54.065 52.037 -0.242 0.000 0.645 413 A CB 0.025 18.698 19.000 -0.544 0.000 0.816 413 A HN -0.050 7.850 8.150 -0.389 0.017 0.447 414 L N -1.597 119.537 121.223 -0.148 0.000 2.083 414 L HA -0.202 4.121 4.340 -0.030 0.000 0.209 414 L C 2.587 179.481 176.870 0.041 0.000 1.083 414 L CA 2.413 57.204 54.840 -0.082 0.000 0.752 414 L CB 0.391 42.309 42.059 -0.235 0.000 0.899 414 L HN -0.589 7.394 8.230 -0.242 0.101 0.433 415 R N -2.548 117.939 120.500 -0.022 0.000 4.609 415 R HA -0.073 4.271 4.340 0.007 0.000 0.235 415 R C -0.887 175.411 176.300 -0.003 0.000 1.836 415 R CA 0.655 56.751 56.100 -0.007 0.000 1.564 415 R CB -1.100 29.184 30.300 -0.027 0.000 1.382 415 R HN -0.395 7.837 8.270 -0.063 0.000 0.776 416 S N -1.590 114.117 115.700 0.012 0.000 5.659 416 S HA 0.096 4.558 4.470 -0.013 0.000 0.135 416 S C -0.982 173.597 174.600 -0.035 0.000 1.128 416 S CA 0.839 59.031 58.200 -0.012 0.000 1.392 416 S CB 2.337 65.525 63.200 -0.021 0.000 1.926 416 S HN -0.388 7.868 8.310 0.056 0.087 0.537 417 G N 4.082 112.850 108.800 -0.054 0.000 4.314 417 G HA2 0.181 3.999 3.960 -0.237 0.000 0.249 417 G HA3 0.181 4.071 3.960 -0.117 0.000 0.249 417 G C -1.667 173.116 174.900 -0.195 0.000 3.443 417 G CA 0.786 45.793 45.100 -0.155 0.000 0.602 417 G HN -0.489 7.786 8.290 -0.025 0.000 0.241 418 H N -2.597 116.410 119.070 -0.105 0.000 2.660 418 H HA 0.105 4.557 4.556 -0.173 0.000 0.374 418 H C -1.670 173.609 175.328 -0.083 0.000 1.291 418 H CA -1.001 54.962 56.048 -0.140 0.000 1.437 418 H CB 1.459 31.108 29.762 -0.187 0.000 1.509 418 H HN -0.428 7.714 8.280 -0.231 0.000 0.614 419 Q N 1.539 121.359 119.800 0.033 0.000 1.600 419 Q HA -0.087 4.266 4.340 0.021 0.000 0.145 419 Q C -0.146 175.897 176.000 0.072 0.000 0.519 419 Q CA 0.938 56.754 55.803 0.021 0.000 0.846 419 Q CB 0.869 29.590 28.738 -0.029 0.000 0.912 419 Q HN 0.402 8.705 8.270 0.055 0.000 0.200 420 N N 2.066 120.818 118.700 0.087 0.000 3.303 420 N HA 0.097 4.902 4.740 0.108 0.000 0.304 420 N C -0.212 175.425 175.510 0.211 0.000 1.302 420 N CA -0.274 52.853 53.050 0.129 0.000 1.213 420 N CB -1.598 36.966 38.487 0.128 0.000 1.481 420 N HN 0.240 8.668 8.380 0.079 0.000 0.546 421 L N 1.139 122.453 121.223 0.151 0.000 1.982 421 L HA -0.288 4.181 4.340 0.215 0.000 0.206 421 L C 1.107 178.185 176.870 0.347 0.000 1.078 421 L CA 3.223 58.174 54.840 0.185 0.000 0.749 421 L CB 0.217 42.251 42.059 -0.040 0.000 0.894 421 L HN -0.443 7.784 8.230 0.099 0.062 0.436 422 L N -3.165 118.180 121.223 0.204 0.000 2.201 422 L HA -0.313 4.164 4.340 0.228 0.000 0.212 422 L C 2.123 179.099 176.870 0.177 0.000 1.105 422 L CA 2.520 57.475 54.840 0.192 0.000 0.775 422 L CB -0.384 41.751 42.059 0.126 0.000 0.913 422 L HN 0.093 8.405 8.230 0.137 0.000 0.440 423 S N -4.572 111.223 115.700 0.158 0.000 2.481 423 S HA -0.262 4.535 4.470 0.109 -0.262 0.231 423 S C 0.374 175.056 174.600 0.138 0.000 0.996 423 S CA 1.973 60.250 58.200 0.128 0.000 0.942 423 S CB -0.139 63.125 63.200 0.106 0.000 0.768 423 S HN 0.160 8.540 8.310 0.155 0.023 0.520 424 E N -0.201 120.109 120.200 0.184 0.000 2.075 424 E HA -0.112 4.296 4.350 0.095 0.000 0.190 424 E C 1.037 177.680 176.600 0.073 0.000 0.969 424 E CA 2.107 58.580 56.400 0.122 0.000 0.815 424 E CB 0.618 30.426 29.700 0.179 0.000 0.776 424 E HN -0.738 7.608 8.360 0.252 0.165 0.457 425 A N -1.361 121.525 122.820 0.109 0.000 2.123 425 A HA -0.072 4.383 4.320 0.225 0.000 0.214 425 A C 1.739 179.469 177.584 0.243 0.000 1.152 425 A CA 1.994 54.161 52.037 0.218 0.000 0.728 425 A CB -0.614 18.542 19.000 0.261 0.000 0.814 425 A HN -0.650 7.603 8.150 0.172 0.000 0.464 426 Q N -1.097 118.810 119.800 0.178 0.000 2.062 426 Q HA -0.330 4.096 4.340 0.144 0.000 0.209 426 Q C -0.929 175.145 176.000 0.124 0.000 0.996 426 Q CA 5.433 61.321 55.803 0.142 0.000 0.859 426 Q CB -1.770 27.040 28.738 0.119 0.000 0.920 426 Q HN -0.195 8.142 8.270 0.171 0.036 0.415 427 P HA -0.046 4.433 4.420 0.098 0.000 0.225 427 P C 1.434 178.786 177.300 0.086 0.000 1.156 427 P CA 2.358 65.515 63.100 0.095 0.000 0.787 427 P CB -0.655 31.093 31.700 0.080 0.000 0.802 428 E N -0.802 119.470 120.200 0.120 0.000 2.031 428 E HA -0.290 4.121 4.350 0.101 0.000 0.193 428 E C 2.221 178.808 176.600 -0.022 0.000 0.994 428 E CA 2.849 59.324 56.400 0.125 0.000 0.800 428 E CB -0.709 29.221 29.700 0.383 0.000 0.752 428 E HN -0.610 7.698 8.360 0.151 0.143 0.447 429 L N -0.002 121.187 121.223 -0.056 0.000 2.027 429 L HA -0.355 3.792 4.340 -0.320 0.000 0.206 429 L C 1.781 178.604 176.870 -0.078 0.000 1.074 429 L CA 3.841 58.583 54.840 -0.163 0.000 0.745 429 L CB 0.070 42.067 42.059 -0.104 0.000 0.898 429 L HN -0.191 8.069 8.230 0.049 0.000 0.433 430 E N -1.479 118.730 120.200 0.014 0.000 2.118 430 E HA -0.435 3.938 4.350 0.038 0.000 0.195 430 E C 2.414 179.011 176.600 -0.005 0.000 0.992 430 E CA 3.918 60.351 56.400 0.054 0.000 0.804 430 E CB -0.328 29.474 29.700 0.169 0.000 0.741 430 E HN -0.539 7.850 8.360 0.050 0.000 0.458 431 R N -0.798 119.702 120.500 -0.000 0.000 2.061 431 R HA -0.280 4.060 4.340 -0.001 0.000 0.230 431 R C 2.199 178.465 176.300 -0.056 0.000 1.140 431 R CA 3.936 60.028 56.100 -0.013 0.000 0.940 431 R CB -0.192 30.113 30.300 0.008 0.000 0.839 431 R HN 0.151 8.314 8.270 0.016 0.116 0.429 432 T N 3.140 117.643 114.554 -0.085 0.000 2.624 432 T HA -0.368 3.927 4.350 -0.092 0.000 0.268 432 T C 1.911 176.537 174.700 -0.124 0.000 1.041 432 T CA 5.401 67.431 62.100 -0.117 0.000 1.159 432 T CB -0.576 68.177 68.868 -0.191 0.000 0.863 432 T HN -0.120 8.069 8.240 -0.086 0.000 0.434 433 L N 0.475 121.611 121.223 -0.145 0.000 2.027 433 L HA -0.157 4.090 4.340 -0.155 0.000 0.206 433 L C 1.661 178.426 176.870 -0.176 0.000 1.074 433 L CA 2.873 57.612 54.840 -0.167 0.000 0.745 433 L CB -0.919 41.024 42.059 -0.194 0.000 0.898 433 L HN -0.246 7.896 8.230 -0.147 0.000 0.433 434 L N -0.378 120.739 121.223 -0.177 0.000 2.013 434 L HA -0.442 3.751 4.340 -0.246 0.000 0.212 434 L C 1.846 178.658 176.870 -0.098 0.000 1.073 434 L CA 3.867 58.607 54.840 -0.166 0.000 0.753 434 L CB -0.344 41.656 42.059 -0.099 0.000 0.890 434 L HN 0.382 8.409 8.230 -0.157 0.109 0.432 435 T N 0.204 114.715 114.554 -0.072 0.000 2.777 435 T HA -0.290 4.040 4.350 -0.033 0.000 0.266 435 T C 2.123 176.795 174.700 -0.047 0.000 1.040 435 T CA 4.583 66.656 62.100 -0.046 0.000 1.141 435 T CB -0.852 67.993 68.868 -0.039 0.000 0.868 435 T HN 0.499 8.694 8.240 -0.074 0.000 0.444 436 T N 4.595 119.110 114.554 -0.066 0.000 2.595 436 T HA -0.421 3.903 4.350 -0.043 0.000 0.264 436 T C 1.420 176.095 174.700 -0.043 0.000 1.058 436 T CA 4.583 66.648 62.100 -0.059 0.000 1.166 436 T CB -0.600 68.217 68.868 -0.085 0.000 0.863 436 T HN -0.319 7.805 8.240 -0.083 0.067 0.415 437 A N 0.513 123.291 122.820 -0.070 0.000 1.948 437 A HA -0.345 3.958 4.320 -0.028 0.000 0.220 437 A C 1.907 179.501 177.584 0.017 0.000 1.177 437 A CA 3.002 55.013 52.037 -0.042 0.000 0.636 437 A CB -0.596 18.337 19.000 -0.112 0.000 0.815 437 A HN -0.287 7.799 8.150 -0.106 0.000 0.449 438 L N -0.677 120.539 121.223 -0.011 0.000 2.083 438 L HA -0.247 4.106 4.340 0.022 0.000 0.209 438 L C 2.304 179.192 176.870 0.030 0.000 1.083 438 L CA 2.225 57.072 54.840 0.011 0.000 0.752 438 L CB -0.472 41.583 42.059 -0.007 0.000 0.899 438 L HN -0.267 7.863 8.230 -0.044 0.073 0.433 439 R N -1.408 119.108 120.500 0.026 0.000 2.103 439 R HA -0.456 3.896 4.340 0.019 0.000 0.242 439 R C 2.144 178.487 176.300 0.072 0.000 1.142 439 R CA 3.580 59.701 56.100 0.034 0.000 0.960 439 R CB -0.397 29.917 30.300 0.023 0.000 0.858 439 R HN 0.261 8.431 8.270 0.009 0.105 0.439 440 H N -1.753 117.306 119.070 -0.019 0.000 2.457 440 H HA -0.138 4.410 4.556 -0.014 0.000 0.297 440 H C 0.302 175.633 175.328 0.004 0.000 1.092 440 H CA 2.453 58.492 56.048 -0.014 0.000 1.309 440 H CB 0.057 29.802 29.762 -0.029 0.000 1.382 440 H HN -0.471 7.815 8.280 0.165 0.093 0.535 441 T N -4.201 110.325 114.554 -0.046 0.000 3.516 441 T HA 0.105 4.386 4.350 -0.115 0.000 0.245 441 T C -1.175 173.559 174.700 0.056 0.000 1.077 441 T CA -1.717 60.358 62.100 -0.042 0.000 1.222 441 T CB 0.090 68.952 68.868 -0.011 0.000 1.045 441 T HN -0.217 7.878 8.240 0.048 0.175 0.585 442 Q N 4.474 124.289 119.800 0.025 0.000 2.687 442 Q HA -0.406 3.973 4.340 0.003 -0.037 0.341 442 Q C 0.937 176.925 176.000 -0.021 0.000 1.074 442 Q CA 2.646 58.454 55.803 0.008 0.000 1.115 442 Q CB 0.311 29.050 28.738 0.001 0.000 0.996 442 Q HN -0.597 7.675 8.270 0.004 0.000 0.397 443 G N 4.468 113.235 108.800 -0.055 0.000 2.420 443 G HA2 -0.399 3.493 3.960 -0.112 0.000 0.221 443 G HA3 -0.399 3.426 3.960 -0.224 0.000 0.221 443 G C -0.039 174.742 174.900 -0.198 0.000 1.117 443 G CA 0.245 45.254 45.100 -0.152 0.000 0.657 443 G HN 0.490 8.762 8.290 -0.029 0.000 0.512 444 H N 4.740 123.796 119.070 -0.024 0.000 3.216 444 H HA 0.033 4.581 4.556 -0.013 0.000 0.263 444 H C -0.118 175.203 175.328 -0.012 0.000 1.601 444 H CA -0.796 55.240 56.048 -0.020 0.000 1.509 444 H CB -1.297 28.444 29.762 -0.036 0.000 1.759 444 H HN 0.013 8.117 8.280 0.000 0.176 0.533 445 K N 3.491 123.929 120.400 0.063 0.000 2.147 445 K HA -0.394 3.952 4.320 0.042 0.000 0.205 445 K C 1.423 178.066 176.600 0.072 0.000 1.049 445 K CA 3.856 60.175 56.287 0.053 0.000 0.936 445 K CB 0.105 32.627 32.500 0.036 0.000 0.722 445 K HN -0.348 7.885 8.250 0.018 0.028 0.446 446 Q N -2.312 117.541 119.800 0.088 0.000 2.050 446 Q HA -0.312 4.077 4.340 0.081 0.000 0.202 446 Q C 2.549 178.592 176.000 0.070 0.000 0.980 446 Q CA 3.729 59.581 55.803 0.082 0.000 0.840 446 Q CB -0.790 27.999 28.738 0.084 0.000 0.898 446 Q HN 0.317 8.624 8.270 0.098 0.022 0.424 447 E N -0.434 119.807 120.200 0.068 0.000 2.130 447 E HA -0.343 4.017 4.350 0.018 0.000 0.196 447 E C 1.488 178.109 176.600 0.035 0.000 0.998 447 E CA 3.049 59.469 56.400 0.033 0.000 0.806 447 E CB -0.925 28.780 29.700 0.008 0.000 0.738 447 E HN -0.051 8.372 8.360 0.104 0.000 0.459 448 A N -1.823 121.017 122.820 0.033 0.000 2.084 448 A HA -0.253 4.056 4.320 -0.018 0.000 0.221 448 A C 1.572 179.144 177.584 -0.021 0.000 1.161 448 A CA 2.295 54.326 52.037 -0.010 0.000 0.653 448 A CB -1.053 17.934 19.000 -0.022 0.000 0.802 448 A HN -0.599 7.472 8.150 0.048 0.108 0.457 449 A N -0.720 122.128 122.820 0.047 0.000 1.837 449 A HA -0.395 4.038 4.320 0.189 0.000 0.216 449 A C 2.320 179.949 177.584 0.076 0.000 1.210 449 A CA 3.008 55.111 52.037 0.111 0.000 0.632 449 A CB -0.946 18.125 19.000 0.118 0.000 0.843 449 A HN 0.352 8.358 8.150 0.058 0.179 0.448 450 R N -0.546 119.988 120.500 0.056 0.000 2.105 450 R HA -0.253 4.123 4.340 0.059 0.000 0.239 450 R C 3.059 179.362 176.300 0.005 0.000 1.135 450 R CA 2.753 58.878 56.100 0.040 0.000 0.967 450 R CB -0.342 29.977 30.300 0.032 0.000 0.861 450 R HN -0.093 8.210 8.270 0.055 0.000 0.442 451 L N -0.517 120.697 121.223 -0.014 0.000 2.187 451 L HA -0.258 4.063 4.340 -0.033 0.000 0.213 451 L C 0.834 177.632 176.870 -0.121 0.000 1.100 451 L CA 3.188 57.999 54.840 -0.049 0.000 0.765 451 L CB 0.285 42.324 42.059 -0.034 0.000 0.904 451 L HN -0.445 7.773 8.230 0.002 0.013 0.437 452 L N -5.545 115.571 121.223 -0.178 0.000 3.014 452 L HA 0.214 4.388 4.340 -0.277 0.000 0.263 452 L C -0.406 176.387 176.870 -0.129 0.000 1.207 452 L CA -0.852 53.787 54.840 -0.336 0.000 1.017 452 L CB 0.497 42.055 42.059 -0.835 0.000 1.360 452 L HN -0.494 7.495 8.230 -0.128 0.164 0.560 453 G N -1.528 107.290 108.800 0.030 0.000 2.341 453 G HA2 -0.311 3.718 3.960 0.113 0.000 0.292 453 G HA3 -0.311 3.734 3.960 0.141 0.000 0.292 453 G C -0.171 174.954 174.900 0.375 0.000 1.021 453 G CA 1.368 46.561 45.100 0.155 0.000 0.905 453 G HN -0.175 7.912 8.290 -0.002 0.202 0.508 454 W N -0.310 120.993 121.300 0.005 0.000 3.411 454 W HA 0.051 4.714 4.660 0.004 0.000 0.247 454 W C -0.224 176.299 176.519 0.007 0.000 0.941 454 W CA 0.541 57.889 57.345 0.005 0.000 2.293 454 W CB 1.608 31.072 29.460 0.006 0.000 1.210 454 W HN 0.081 8.323 8.180 0.302 0.119 0.584 455 G N -5.106 103.868 108.800 0.291 0.000 2.315 455 G HA2 -0.241 3.792 3.960 0.122 0.000 0.296 455 G HA3 -0.241 3.783 3.960 0.108 0.000 0.296 455 G C -1.168 173.816 174.900 0.140 0.000 1.289 455 G CA -0.554 44.636 45.100 0.150 0.000 0.996 455 G HN -0.746 7.763 8.290 0.365 0.000 0.487 456 A N -0.993 121.880 122.820 0.088 0.000 1.997 456 A HA 0.005 4.383 4.320 0.096 0.000 0.212 456 A C 1.429 179.048 177.584 0.058 0.000 1.178 456 A CA 2.354 54.437 52.037 0.077 0.000 0.698 456 A CB 0.088 19.120 19.000 0.055 0.000 0.842 456 A HN 0.347 8.538 8.150 0.069 0.000 0.458 457 A N -1.785 121.056 122.820 0.034 0.000 1.930 457 A HA -0.210 4.115 4.320 0.008 0.000 0.217 457 A C 1.542 179.114 177.584 -0.020 0.000 1.175 457 A CA 2.887 54.926 52.037 0.005 0.000 0.627 457 A CB -0.931 18.064 19.000 -0.009 0.000 0.815 457 A HN 0.310 8.480 8.150 0.035 0.000 0.443 458 T N 1.195 115.728 114.554 -0.035 0.000 2.732 458 T HA -0.302 3.916 4.350 -0.219 0.000 0.261 458 T C 1.783 176.458 174.700 -0.043 0.000 1.040 458 T CA 4.537 66.543 62.100 -0.157 0.000 1.145 458 T CB -0.383 68.318 68.868 -0.279 0.000 0.866 458 T HN -0.334 7.905 8.240 -0.001 0.000 0.427 459 L N -0.730 120.605 121.223 0.187 0.000 2.189 459 L HA -0.354 4.325 4.340 0.565 0.000 0.214 459 L C 1.064 178.029 176.870 0.158 0.000 1.097 459 L CA 3.161 58.189 54.840 0.313 0.000 0.764 459 L CB -0.055 42.163 42.059 0.265 0.000 0.900 459 L HN -0.617 7.735 8.230 0.205 0.000 0.436 460 T N -1.458 113.145 114.554 0.081 0.000 2.925 460 T HA -0.087 4.300 4.350 0.061 0.000 0.245 460 T C 1.137 175.848 174.700 0.019 0.000 1.025 460 T CA 3.292 65.421 62.100 0.049 0.000 1.149 460 T CB 0.716 69.605 68.868 0.035 0.000 0.866 460 T HN -0.750 7.402 8.240 0.067 0.129 0.437 461 A N 1.660 124.471 122.820 -0.014 0.000 1.933 461 A HA -0.213 4.094 4.320 -0.022 0.000 0.218 461 A C 1.909 179.461 177.584 -0.053 0.000 1.175 461 A CA 3.167 55.181 52.037 -0.039 0.000 0.628 461 A CB -0.602 18.357 19.000 -0.068 0.000 0.814 461 A HN 0.460 8.485 8.150 -0.018 0.114 0.444 462 K N -2.262 118.085 120.400 -0.088 0.000 2.365 462 K HA -0.179 4.073 4.320 -0.113 0.000 0.199 462 K C 1.961 178.579 176.600 0.031 0.000 1.045 462 K CA 2.070 58.300 56.287 -0.095 0.000 0.962 462 K CB -0.098 32.225 32.500 -0.295 0.000 0.759 462 K HN 0.337 8.394 8.250 -0.101 0.132 0.469 463 L N -0.887 120.373 121.223 0.061 0.000 2.027 463 L HA -0.317 4.087 4.340 0.107 0.000 0.206 463 L C 1.672 178.571 176.870 0.049 0.000 1.074 463 L CA 3.215 58.102 54.840 0.078 0.000 0.745 463 L CB -0.049 42.056 42.059 0.075 0.000 0.898 463 L HN -0.761 7.336 8.230 0.049 0.163 0.433 464 K N -2.097 118.322 120.400 0.031 0.000 2.243 464 K HA -0.242 4.095 4.320 0.028 0.000 0.201 464 K C 2.236 178.847 176.600 0.018 0.000 1.051 464 K CA 2.740 59.041 56.287 0.023 0.000 0.970 464 K CB -0.166 32.344 32.500 0.016 0.000 0.755 464 K HN -0.745 7.520 8.250 0.025 0.000 0.465 465 E N 0.069 120.274 120.200 0.009 0.000 2.038 465 E HA -0.316 4.035 4.350 0.000 0.000 0.195 465 E C 2.190 178.802 176.600 0.020 0.000 1.000 465 E CA 3.446 59.847 56.400 0.003 0.000 0.803 465 E CB 0.019 29.706 29.700 -0.022 0.000 0.750 465 E HN -0.516 7.822 8.360 0.004 0.024 0.448 466 L N -3.068 118.175 121.223 0.033 0.000 2.079 466 L HA -0.227 4.144 4.340 0.051 0.000 0.210 466 L C 2.805 179.703 176.870 0.047 0.000 1.081 466 L CA 2.332 57.202 54.840 0.050 0.000 0.752 466 L CB -0.203 41.897 42.059 0.069 0.000 0.896 466 L HN -0.738 7.512 8.230 0.035 0.000 0.433 467 G N -2.414 106.410 108.800 0.041 0.000 2.572 467 G HA2 -0.224 3.760 3.960 0.040 0.000 0.216 467 G HA3 -0.224 3.757 3.960 0.034 0.000 0.216 467 G C 0.460 175.378 174.900 0.031 0.000 1.133 467 G CA 1.043 46.165 45.100 0.037 0.000 0.791 467 G HN -0.681 7.538 8.290 0.040 0.094 0.538 468 M N -0.829 118.787 119.600 0.027 0.000 2.202 468 M HA -0.251 4.240 4.480 0.019 0.000 0.262 468 M C 0.066 176.381 176.300 0.026 0.000 1.063 468 M CA 1.471 56.784 55.300 0.022 0.000 1.097 468 M CB 0.552 33.162 32.600 0.016 0.000 1.382 468 M HN -0.167 7.971 8.290 0.026 0.167 0.413 469 E N 0.000 120.220 120.200 0.033 0.000 2.725 469 E HA 0.000 4.378 4.350 0.047 0.000 0.291 469 E CA 0.000 56.423 56.400 0.038 0.000 0.976 469 E CB 0.000 29.723 29.700 0.038 0.000 0.812 469 E HN 0.000 8.358 8.360 0.035 0.023 0.440