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 2jzb_1_B DATA FIRST_RESID 426 DATA SEQUENCE GDNKPADDLL NLEGVDRDLA FKLAARGVCT LEDLAEQGID DLADIEGLTD DATA SEQUENCE EKAGALIMAA RNICWFGDEA 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 426 G HA2 0.000 nan 3.960 nan 0.000 0.000 426 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 426 G C 0.000 174.892 174.900 -0.014 0.000 0.000 426 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 427 D N 1.773 122.161 120.400 -0.021 0.000 2.182 427 D HA -0.256 4.355 4.640 -0.049 0.000 0.201 427 D C 0.631 176.914 176.300 -0.029 0.000 0.986 427 D CA 1.015 54.992 54.000 -0.038 0.000 0.847 427 D CB 0.360 41.132 40.800 -0.047 0.000 0.942 427 D HN 0.240 8.598 8.370 -0.019 0.000 0.467 428 N N -3.190 115.505 118.700 -0.008 0.000 2.740 428 N HA -0.399 4.352 4.740 0.019 0.000 0.248 428 N C -1.558 173.969 175.510 0.029 0.000 1.062 428 N CA 0.292 53.351 53.050 0.015 0.000 0.704 428 N CB -0.716 37.785 38.487 0.023 0.000 0.968 428 N HN -0.055 8.306 8.380 -0.007 0.016 0.547 429 K N -0.512 119.897 120.400 0.014 0.000 2.401 429 K HA -0.042 4.290 4.320 0.021 0.000 0.278 429 K C -2.301 174.354 176.600 0.091 0.000 1.018 429 K CA -1.571 54.737 56.287 0.035 0.000 0.981 429 K CB 1.109 33.614 32.500 0.007 0.000 0.933 429 K HN -0.332 7.918 8.250 0.001 0.000 0.477 430 P HA -0.045 4.440 4.420 0.109 0.000 0.276 430 P C -1.178 176.180 177.300 0.097 0.000 1.230 430 P CA -0.376 62.811 63.100 0.144 0.000 0.776 430 P CB 0.602 32.418 31.700 0.193 0.000 0.888 431 A N 4.440 127.298 122.820 0.064 0.000 2.366 431 A HA -0.118 4.229 4.320 0.045 0.000 0.249 431 A C 0.663 178.273 177.584 0.043 0.000 1.084 431 A CA -0.258 51.806 52.037 0.046 0.000 0.794 431 A CB 1.241 20.261 19.000 0.033 0.000 1.034 431 A HN 0.735 8.816 8.150 0.058 0.104 0.491 432 D N 0.627 121.049 120.400 0.036 0.000 2.182 432 D HA -0.346 4.315 4.640 0.035 0.000 0.201 432 D C 1.480 177.794 176.300 0.023 0.000 0.986 432 D CA 3.572 57.590 54.000 0.030 0.000 0.847 432 D CB -0.345 40.469 40.800 0.024 0.000 0.942 432 D HN 0.534 8.923 8.370 0.032 0.000 0.467 433 D N -1.342 119.072 120.400 0.022 0.000 2.097 433 D HA -0.187 4.464 4.640 0.018 0.000 0.195 433 D C 1.432 177.742 176.300 0.018 0.000 0.989 433 D CA 2.632 56.644 54.000 0.020 0.000 0.827 433 D CB -0.885 39.927 40.800 0.020 0.000 0.966 433 D HN 0.170 8.536 8.370 0.023 0.018 0.456 434 L N -1.890 119.345 121.223 0.021 0.000 2.109 434 L HA -0.072 4.275 4.340 0.013 0.000 0.207 434 L C 2.090 178.959 176.870 -0.003 0.000 1.086 434 L CA 1.993 56.841 54.840 0.014 0.000 0.760 434 L CB 0.440 42.512 42.059 0.023 0.000 0.910 434 L HN -0.371 7.874 8.230 0.026 0.000 0.437 435 L N -2.003 119.223 121.223 0.004 0.000 2.156 435 L HA -0.195 4.110 4.340 -0.059 0.000 0.208 435 L C 0.678 177.537 176.870 -0.018 0.000 1.095 435 L CA 2.373 57.202 54.840 -0.018 0.000 0.770 435 L CB -0.728 41.342 42.059 0.018 0.000 0.914 435 L HN 0.397 8.640 8.230 0.021 0.000 0.439 436 N N -3.049 115.650 118.700 -0.002 0.000 2.449 436 N HA -0.131 4.606 4.740 -0.005 0.000 0.191 436 N C -0.480 175.028 175.510 -0.003 0.000 1.161 436 N CA -0.269 52.780 53.050 -0.001 0.000 0.863 436 N CB 0.440 38.932 38.487 0.007 0.000 0.980 436 N HN -0.068 8.100 8.380 0.007 0.216 0.458 437 L N 1.095 122.313 121.223 -0.007 0.000 2.410 437 L HA -0.031 4.312 4.340 0.005 0.000 0.273 437 L C -0.679 176.183 176.870 -0.013 0.000 1.152 437 L CA 0.248 55.086 54.840 -0.004 0.000 0.855 437 L CB 1.221 43.278 42.059 -0.004 0.000 1.129 437 L HN -0.856 7.156 8.230 -0.012 0.211 0.463 438 E N 6.371 126.565 120.200 -0.008 0.000 2.354 438 E HA -0.062 4.278 4.350 -0.018 0.000 0.269 438 E C 0.595 177.185 176.600 -0.017 0.000 1.036 438 E CA 0.682 57.073 56.400 -0.014 0.000 0.876 438 E CB 0.709 30.403 29.700 -0.011 0.000 1.009 438 E HN 0.253 8.613 8.360 -0.001 0.000 0.416 439 G N 4.237 113.023 108.800 -0.023 0.000 2.175 439 G HA2 -0.257 3.689 3.960 -0.024 0.000 0.244 439 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.244 439 G C -1.657 173.224 174.900 -0.032 0.000 0.982 439 G CA -0.009 45.077 45.100 -0.024 0.000 0.641 439 G HN 0.356 8.632 8.290 -0.024 0.000 0.527 440 V N 1.212 121.100 119.914 -0.042 0.000 2.709 440 V HA 0.160 4.244 4.120 -0.061 0.000 0.308 440 V C -2.020 174.019 176.094 -0.091 0.000 1.062 440 V CA -1.286 60.976 62.300 -0.063 0.000 0.901 440 V CB 2.431 34.218 31.823 -0.060 0.000 1.003 440 V HN -0.886 7.218 8.190 -0.039 0.062 0.425 441 D N 5.191 125.519 120.400 -0.120 0.000 2.440 441 D HA 0.174 4.739 4.640 -0.124 0.000 0.258 441 D C 0.507 176.629 176.300 -0.297 0.000 1.092 441 D CA -1.989 51.919 54.000 -0.154 0.000 1.016 441 D CB 1.394 42.124 40.800 -0.117 0.000 1.141 441 D HN -0.023 8.280 8.370 -0.113 0.000 0.552 442 R N -1.093 119.188 120.500 -0.364 0.000 2.091 442 R HA -0.395 3.411 4.340 -0.890 0.000 0.238 442 R C 1.867 177.348 176.300 -1.364 0.000 1.136 442 R CA 4.430 60.023 56.100 -0.845 0.000 0.959 442 R CB -0.238 29.802 30.300 -0.433 0.000 0.856 442 R HN 0.521 8.654 8.270 -0.228 0.000 0.437 443 D N -1.016 119.051 120.400 -0.556 0.000 2.097 443 D HA -0.193 4.437 4.640 -0.016 0.000 0.195 443 D C 2.227 178.394 176.300 -0.222 0.000 0.989 443 D CA 3.287 57.145 54.000 -0.236 0.000 0.827 443 D CB -0.756 40.015 40.800 -0.048 0.000 0.966 443 D HN -0.003 8.166 8.370 -0.324 0.006 0.456 444 L N -0.901 120.196 121.223 -0.210 0.000 2.083 444 L HA -0.347 3.955 4.340 -0.063 0.000 0.209 444 L C 1.987 178.771 176.870 -0.144 0.000 1.083 444 L CA 2.944 57.709 54.840 -0.125 0.000 0.752 444 L CB -0.338 41.662 42.059 -0.099 0.000 0.899 444 L HN 0.326 8.881 8.230 -0.214 -0.453 0.433 445 A N -0.159 122.492 122.820 -0.281 0.000 1.933 445 A HA -0.297 3.968 4.320 -0.093 0.000 0.218 445 A C 2.113 179.674 177.584 -0.038 0.000 1.175 445 A CA 3.234 55.151 52.037 -0.201 0.000 0.628 445 A CB -0.911 17.913 19.000 -0.295 0.000 0.814 445 A HN 0.491 8.299 8.150 -0.393 0.106 0.444 446 F N -1.982 117.972 119.950 0.007 0.000 2.113 446 F HA -0.267 4.264 4.527 0.006 0.000 0.297 446 F C 2.545 178.349 175.800 0.006 0.000 1.103 446 F CA 1.017 59.021 58.000 0.006 0.000 1.248 446 F CB -1.259 37.744 39.000 0.005 0.000 0.999 446 F HN -0.066 7.731 8.300 -0.685 0.092 0.475 447 K N -0.934 119.573 120.400 0.179 0.000 2.032 447 K HA -0.366 4.018 4.320 0.106 0.000 0.209 447 K C 2.611 179.253 176.600 0.071 0.000 1.048 447 K CA 3.155 59.502 56.287 0.100 0.000 0.927 447 K CB -0.193 32.342 32.500 0.058 0.000 0.712 447 K HN -0.461 7.872 8.250 0.138 0.000 0.441 448 L N -1.940 119.314 121.223 0.052 0.000 2.046 448 L HA -0.211 4.149 4.340 0.033 0.000 0.208 448 L C 2.280 179.183 176.870 0.055 0.000 1.077 448 L CA 2.705 57.569 54.840 0.040 0.000 0.747 448 L CB -0.731 41.341 42.059 0.021 0.000 0.896 448 L HN -0.103 8.149 8.230 0.037 0.000 0.432 449 A N -0.852 122.017 122.820 0.082 0.000 1.969 449 A HA -0.193 4.280 4.320 0.064 -0.114 0.218 449 A C 1.696 179.321 177.584 0.069 0.000 1.169 449 A CA 2.462 54.550 52.037 0.084 0.000 0.635 449 A CB -0.488 18.590 19.000 0.130 0.000 0.810 449 A HN 0.234 8.374 8.150 0.101 0.071 0.445 450 A N -2.855 120.010 122.820 0.075 0.000 2.131 450 A HA -0.238 4.108 4.320 0.043 0.000 0.220 450 A C 1.078 178.684 177.584 0.037 0.000 1.158 450 A CA 1.763 53.831 52.037 0.052 0.000 0.665 450 A CB -0.259 18.774 19.000 0.054 0.000 0.795 450 A HN -0.052 8.034 8.150 0.096 0.122 0.460 451 R N -2.345 118.178 120.500 0.038 0.000 2.752 451 R HA 0.002 4.357 4.340 0.025 0.000 0.279 451 R C 0.493 176.809 176.300 0.026 0.000 1.212 451 R CA -0.615 55.502 56.100 0.028 0.000 1.169 451 R CB -0.578 29.738 30.300 0.027 0.000 1.286 451 R HN -0.627 7.493 8.270 0.044 0.177 0.564 452 G N -0.634 108.182 108.800 0.027 0.000 2.284 452 G HA2 -0.432 3.541 3.960 0.021 0.000 0.261 452 G HA3 -0.432 3.540 3.960 0.020 0.000 0.261 452 G C -0.285 174.631 174.900 0.027 0.000 0.997 452 G CA 0.825 45.939 45.100 0.023 0.000 0.621 452 G HN -0.082 8.114 8.290 0.029 0.112 0.534 453 V N -1.456 118.477 119.914 0.031 0.000 2.673 453 V HA -0.172 4.270 4.120 0.028 -0.305 0.303 453 V C 0.562 176.679 176.094 0.038 0.000 1.046 453 V CA -0.485 61.835 62.300 0.033 0.000 1.126 453 V CB 0.039 31.882 31.823 0.034 0.000 0.934 453 V HN -0.296 7.792 8.190 0.032 0.121 0.487 454 C N 3.517 122.837 119.300 0.034 0.000 3.505 454 C HA 0.168 4.658 4.460 0.049 0.000 0.571 454 C C -1.000 174.012 174.990 0.035 0.000 1.337 454 C CA -0.323 58.718 59.018 0.038 0.000 2.562 454 C CB 2.248 30.006 27.740 0.030 0.000 3.703 454 C HN 0.415 8.769 8.230 0.029 -0.106 0.526 455 T N 1.538 116.109 114.554 0.028 0.000 2.888 455 T HA 0.147 4.513 4.350 0.027 0.000 0.284 455 T C 0.323 175.039 174.700 0.027 0.000 1.017 455 T CA -0.653 61.462 62.100 0.025 0.000 1.022 455 T CB 2.855 71.733 68.868 0.018 0.000 1.013 455 T HN -0.694 7.562 8.240 0.026 0.000 0.465 456 L N 4.411 125.649 121.223 0.026 0.000 2.051 456 L HA -0.441 3.916 4.340 0.029 0.000 0.214 456 L C 0.976 177.867 176.870 0.036 0.000 1.076 456 L CA 4.101 58.959 54.840 0.030 0.000 0.758 456 L CB -0.038 42.040 42.059 0.032 0.000 0.890 456 L HN 0.561 8.806 8.230 0.025 0.000 0.433 457 E N -2.609 117.609 120.200 0.030 0.000 2.058 457 E HA -0.462 3.914 4.350 0.043 0.000 0.194 457 E C 1.559 178.180 176.600 0.034 0.000 0.997 457 E CA 3.406 59.824 56.400 0.031 0.000 0.801 457 E CB -0.941 28.766 29.700 0.011 0.000 0.746 457 E HN 0.091 8.456 8.360 0.024 0.009 0.450 458 D N -0.132 120.284 120.400 0.027 0.000 2.158 458 D HA -0.263 4.546 4.640 0.026 -0.154 0.197 458 D C 2.356 178.676 176.300 0.033 0.000 0.995 458 D CA 2.699 56.715 54.000 0.028 0.000 0.846 458 D CB -0.159 40.656 40.800 0.025 0.000 0.941 458 D HN -0.517 7.791 8.370 0.023 0.076 0.456 459 L N -0.647 120.597 121.223 0.034 0.000 2.046 459 L HA -0.318 4.041 4.340 0.031 0.000 0.208 459 L C 2.279 179.174 176.870 0.041 0.000 1.077 459 L CA 3.157 58.017 54.840 0.034 0.000 0.747 459 L CB -0.911 41.167 42.059 0.031 0.000 0.896 459 L HN -0.427 7.722 8.230 0.033 0.101 0.432 460 A N -1.471 121.381 122.820 0.053 0.000 1.972 460 A HA -0.259 4.100 4.320 0.066 0.000 0.219 460 A C 1.523 179.146 177.584 0.065 0.000 1.169 460 A CA 2.454 54.533 52.037 0.070 0.000 0.635 460 A CB -0.535 18.526 19.000 0.102 0.000 0.810 460 A HN -0.318 7.768 8.150 0.053 0.096 0.446 461 E N -3.801 116.433 120.200 0.055 0.000 2.153 461 E HA -0.249 4.135 4.350 0.058 0.000 0.194 461 E C 0.252 176.876 176.600 0.039 0.000 0.988 461 E CA 1.073 57.502 56.400 0.048 0.000 0.811 461 E CB 0.167 29.890 29.700 0.038 0.000 0.746 461 E HN -0.641 7.633 8.360 0.051 0.116 0.466 462 Q N -2.346 117.475 119.800 0.035 0.000 2.421 462 Q HA -0.202 4.154 4.340 0.026 0.000 0.255 462 Q C 0.331 176.348 176.000 0.027 0.000 1.013 462 Q CA -0.070 55.750 55.803 0.028 0.000 0.895 462 Q CB 0.609 29.362 28.738 0.026 0.000 1.271 462 Q HN -0.732 7.428 8.270 0.037 0.133 0.460 463 G N -1.226 107.587 108.800 0.022 0.000 2.509 463 G HA2 0.358 4.331 3.960 0.021 0.000 0.328 463 G HA3 0.358 4.329 3.960 0.017 0.000 0.328 463 G C 0.064 174.973 174.900 0.015 0.000 1.194 463 G CA -2.040 43.071 45.100 0.019 0.000 0.967 463 G HN -0.517 8.012 8.290 0.020 -0.226 0.488 464 I N -0.123 120.454 120.570 0.012 0.000 2.248 464 I HA -0.519 3.657 4.170 0.009 0.000 0.248 464 I C 0.544 176.666 176.117 0.009 0.000 1.107 464 I CA 3.651 64.956 61.300 0.009 0.000 1.373 464 I CB 0.062 38.065 38.000 0.006 0.000 1.055 464 I HN 0.460 8.677 8.210 0.011 0.000 0.418 465 D N -2.321 118.084 120.400 0.009 0.000 2.178 465 D HA -0.229 4.416 4.640 0.007 0.000 0.202 465 D C 1.949 178.255 176.300 0.010 0.000 0.974 465 D CA 3.193 57.198 54.000 0.008 0.000 0.841 465 D CB -1.106 39.699 40.800 0.008 0.000 0.953 465 D HN 0.265 8.626 8.370 0.009 0.015 0.478 466 D N -0.676 119.731 120.400 0.012 0.000 2.183 466 D HA -0.136 4.511 4.640 0.013 0.000 0.203 466 D C 2.384 178.692 176.300 0.014 0.000 0.969 466 D CA 2.195 56.204 54.000 0.014 0.000 0.842 466 D CB 0.005 40.815 40.800 0.016 0.000 0.957 466 D HN -0.468 7.787 8.370 0.013 0.123 0.484 467 L N -0.874 120.357 121.223 0.013 0.000 2.240 467 L HA -0.162 4.187 4.340 0.015 0.000 0.211 467 L C 1.908 178.785 176.870 0.011 0.000 1.106 467 L CA 2.239 57.086 54.840 0.013 0.000 0.793 467 L CB -0.659 41.407 42.059 0.011 0.000 0.927 467 L HN -0.046 8.078 8.230 0.013 0.114 0.446 468 A N -1.910 120.916 122.820 0.009 0.000 2.076 468 A HA -0.330 3.994 4.320 0.007 0.000 0.220 468 A C 0.583 178.173 177.584 0.009 0.000 1.160 468 A CA 2.468 54.510 52.037 0.008 0.000 0.653 468 A CB -0.799 18.205 19.000 0.007 0.000 0.801 468 A HN -0.442 7.595 8.150 0.009 0.119 0.455 469 D N -2.900 117.507 120.400 0.011 0.000 2.190 469 D HA -0.253 4.393 4.640 0.011 0.000 0.200 469 D C 0.374 176.682 176.300 0.013 0.000 0.992 469 D CA 2.528 56.535 54.000 0.012 0.000 0.854 469 D CB 0.093 40.902 40.800 0.014 0.000 0.936 469 D HN -0.544 7.689 8.370 0.011 0.145 0.462 470 I N -1.038 119.541 120.570 0.014 0.000 2.336 470 I HA 0.068 4.248 4.170 0.016 0.000 0.292 470 I C 0.731 176.855 176.117 0.012 0.000 0.991 470 I CA -0.803 60.506 61.300 0.016 0.000 1.227 470 I CB 0.844 38.856 38.000 0.019 0.000 1.366 470 I HN -0.462 7.636 8.210 0.014 0.121 0.466 471 E N 6.979 127.186 120.200 0.012 0.000 2.150 471 E HA -0.252 4.103 4.350 0.008 0.000 0.193 471 E C 1.011 177.616 176.600 0.008 0.000 0.985 471 E CA 2.380 58.786 56.400 0.009 0.000 0.814 471 E CB -0.258 29.447 29.700 0.009 0.000 0.752 471 E HN 0.628 8.996 8.360 0.013 0.000 0.466 472 G N -3.255 105.551 108.800 0.011 0.000 2.475 472 G HA2 -0.186 3.778 3.960 0.007 0.000 0.220 472 G HA3 -0.186 3.780 3.960 0.011 0.000 0.220 472 G C -0.453 174.448 174.900 0.003 0.000 1.125 472 G CA 0.567 45.671 45.100 0.008 0.000 0.755 472 G HN -0.117 8.165 8.290 0.014 0.016 0.565 473 L N -0.055 121.171 121.223 0.004 0.000 2.322 473 L HA 0.152 4.490 4.340 -0.003 0.000 0.279 473 L C -1.097 175.774 176.870 0.002 0.000 1.036 473 L CA -0.948 53.892 54.840 0.001 0.000 0.807 473 L CB 1.125 43.186 42.059 0.003 0.000 1.226 473 L HN -0.886 7.220 8.230 0.008 0.128 0.433 474 T N 1.488 116.042 114.554 -0.000 0.000 2.944 474 T HA 0.156 4.507 4.350 0.001 0.000 0.284 474 T C 0.546 175.246 174.700 0.001 0.000 1.010 474 T CA -1.513 60.587 62.100 0.000 0.000 1.025 474 T CB 2.562 71.429 68.868 -0.001 0.000 1.079 474 T HN -0.032 8.207 8.240 -0.002 0.000 0.516 475 D N 3.146 123.546 120.400 0.001 0.000 2.149 475 D HA -0.344 4.297 4.640 0.002 0.000 0.198 475 D C 2.226 178.526 176.300 -0.000 0.000 0.990 475 D CA 3.983 57.984 54.000 0.001 0.000 0.839 475 D CB -0.216 40.584 40.800 0.001 0.000 0.948 475 D HN 0.486 8.856 8.370 0.001 0.000 0.460 476 E N -0.482 119.717 120.200 -0.002 0.000 2.046 476 E HA -0.191 4.157 4.350 -0.004 0.000 0.190 476 E C 2.115 178.713 176.600 -0.004 0.000 0.982 476 E CA 2.871 59.269 56.400 -0.003 0.000 0.800 476 E CB -0.077 29.621 29.700 -0.005 0.000 0.756 476 E HN 0.133 8.482 8.360 -0.002 0.011 0.449 477 K N -1.134 119.264 120.400 -0.004 0.000 2.097 477 K HA -0.206 4.110 4.320 -0.007 0.000 0.205 477 K C 1.980 178.578 176.600 -0.003 0.000 1.050 477 K CA 2.450 58.734 56.287 -0.005 0.000 0.938 477 K CB -0.183 32.313 32.500 -0.007 0.000 0.718 477 K HN -0.107 8.141 8.250 -0.004 0.000 0.442 478 A N -2.216 120.604 122.820 -0.000 0.000 1.902 478 A HA -0.180 4.142 4.320 0.003 0.000 0.217 478 A C 2.106 179.693 177.584 0.005 0.000 1.181 478 A CA 3.061 55.100 52.037 0.003 0.000 0.623 478 A CB -0.799 18.204 19.000 0.005 0.000 0.818 478 A HN 0.755 8.782 8.150 -0.000 0.123 0.443 479 G N -2.527 106.275 108.800 0.003 0.000 2.418 479 G HA2 -0.382 3.582 3.960 0.007 0.000 0.217 479 G HA3 -0.382 3.578 3.960 0.001 0.000 0.217 479 G C 0.683 175.586 174.900 0.004 0.000 1.158 479 G CA 1.538 46.640 45.100 0.004 0.000 0.771 479 G HN -0.339 7.952 8.290 0.002 0.000 0.545 480 A N 1.744 124.564 122.820 0.000 0.000 1.978 480 A HA -0.225 4.093 4.320 -0.003 0.000 0.220 480 A C 2.258 179.844 177.584 0.004 0.000 1.170 480 A CA 2.798 54.834 52.037 -0.001 0.000 0.636 480 A CB -0.794 18.203 19.000 -0.006 0.000 0.810 480 A HN -0.325 7.824 8.150 -0.002 0.000 0.448 481 L N -2.716 118.510 121.223 0.005 0.000 2.109 481 L HA -0.307 4.038 4.340 0.008 0.000 0.207 481 L C 2.374 179.257 176.870 0.022 0.000 1.086 481 L CA 2.640 57.486 54.840 0.010 0.000 0.760 481 L CB -0.204 41.858 42.059 0.005 0.000 0.910 481 L HN -0.555 7.563 8.230 0.003 0.114 0.437 482 I N 0.341 120.925 120.570 0.023 0.000 2.142 482 I HA -0.611 3.584 4.170 0.041 0.000 0.240 482 I C 2.022 178.167 176.117 0.046 0.000 1.078 482 I CA 4.351 65.672 61.300 0.035 0.000 1.343 482 I CB -0.200 37.817 38.000 0.028 0.000 1.046 482 I HN -0.238 7.888 8.210 0.016 0.094 0.405 483 M N -1.769 117.851 119.600 0.033 0.000 2.117 483 M HA -0.329 4.176 4.480 0.042 0.000 0.262 483 M C 2.215 178.551 176.300 0.060 0.000 1.065 483 M CA 0.847 56.170 55.300 0.038 0.000 1.114 483 M CB -2.397 30.212 32.600 0.014 0.000 1.361 483 M HN -0.193 8.110 8.290 0.021 0.000 0.408 484 A N -0.751 122.094 122.820 0.043 0.000 1.883 484 A HA -0.357 3.987 4.320 0.039 0.000 0.217 484 A C 1.926 179.556 177.584 0.076 0.000 1.186 484 A CA 3.174 55.238 52.037 0.045 0.000 0.624 484 A CB -1.079 17.935 19.000 0.022 0.000 0.822 484 A HN -0.229 7.938 8.150 0.028 0.000 0.444 485 A N -1.142 121.722 122.820 0.074 0.000 1.873 485 A HA -0.425 3.942 4.320 0.078 0.000 0.215 485 A C 1.482 179.151 177.584 0.142 0.000 1.186 485 A CA 2.928 55.017 52.037 0.088 0.000 0.616 485 A CB -0.667 18.374 19.000 0.068 0.000 0.823 485 A HN -0.013 8.172 8.150 0.058 0.000 0.442 486 R N -1.592 119.008 120.500 0.166 0.000 2.081 486 R HA -0.428 4.099 4.340 0.312 0.000 0.235 486 R C 1.808 178.342 176.300 0.391 0.000 1.131 486 R CA 3.539 59.809 56.100 0.283 0.000 0.960 486 R CB -0.002 30.427 30.300 0.215 0.000 0.856 486 R HN 0.233 8.579 8.270 0.126 0.000 0.436 487 N N -0.380 118.507 118.700 0.311 0.000 2.149 487 N HA -0.274 4.902 4.740 0.727 0.000 0.188 487 N C 2.606 178.409 175.510 0.488 0.000 1.019 487 N CA 3.174 56.519 53.050 0.492 0.000 0.857 487 N CB -0.541 38.099 38.487 0.255 0.000 0.997 487 N HN 0.334 8.724 8.380 0.210 0.117 0.426 488 I N 0.344 121.079 120.570 0.275 0.000 2.226 488 I HA -0.522 3.771 4.170 0.205 0.000 0.245 488 I C 0.899 177.126 176.117 0.183 0.000 1.100 488 I CA 3.928 65.348 61.300 0.201 0.000 1.374 488 I CB -0.124 37.947 38.000 0.118 0.000 1.057 488 I HN -0.383 7.862 8.210 0.215 0.094 0.413 489 C N -0.590 118.811 119.300 0.169 0.000 2.489 489 C HA -0.380 4.082 4.460 0.003 0.000 0.279 489 C C 2.922 177.895 174.990 -0.028 0.000 1.266 489 C CA 3.675 62.717 59.018 0.038 0.000 1.707 489 C CB -0.067 27.668 27.740 -0.008 0.000 2.059 489 C HN -0.613 7.657 8.230 0.209 0.085 0.481 490 W N 0.466 121.736 121.300 -0.050 0.000 2.363 490 W HA -0.262 4.273 4.660 -0.210 0.000 0.296 490 W C 1.747 178.030 176.519 -0.393 0.000 1.212 490 W CA 3.629 60.823 57.345 -0.252 0.000 1.260 490 W CB -0.189 29.050 29.460 -0.369 0.000 1.131 490 W HN 0.313 8.763 8.180 0.450 0.000 0.530 491 F N -4.887 115.193 119.950 0.218 0.000 2.660 491 F HA 0.139 4.738 4.527 0.121 0.000 0.302 491 F C 1.490 177.330 175.800 0.067 0.000 1.103 491 F CA 0.275 58.348 58.000 0.122 0.000 1.340 491 F CB -0.613 38.447 39.000 0.100 0.000 1.048 491 F HN 0.557 8.980 8.300 0.421 0.129 0.551 492 G N 0.542 109.434 108.800 0.153 0.000 2.448 492 G HA2 -0.314 3.684 3.960 0.108 0.000 0.219 492 G HA3 -0.314 3.664 3.960 0.045 0.009 0.219 492 G C 0.194 175.129 174.900 0.059 0.000 1.127 492 G CA 1.678 46.831 45.100 0.088 0.000 0.766 492 G HN -0.536 7.601 8.290 0.108 0.218 0.552 493 D N -1.144 119.278 120.400 0.038 0.000 2.149 493 D HA -0.207 4.437 4.640 0.007 0.000 0.198 493 D C 0.372 176.704 176.300 0.054 0.000 0.990 493 D CA 1.946 55.960 54.000 0.024 0.000 0.839 493 D CB 0.130 40.932 40.800 0.003 0.000 0.948 493 D HN 0.068 8.428 8.370 0.022 0.023 0.460 494 E N -0.096 120.163 120.200 0.098 0.000 2.249 494 E HA 0.055 4.448 4.350 0.071 0.000 0.280 494 E C -1.258 175.392 176.600 0.083 0.000 1.016 494 E CA -0.840 55.619 56.400 0.098 0.000 0.830 494 E CB 1.339 31.125 29.700 0.144 0.000 1.081 494 E HN -0.682 7.647 8.360 0.134 0.112 0.395 495 A N 0.000 122.854 122.820 0.056 0.000 2.254 495 A HA 0.000 4.345 4.320 0.041 0.000 0.244 495 A CA 0.000 52.062 52.037 0.042 0.000 0.836 495 A CB 0.000 19.017 19.000 0.029 0.000 0.831 495 A HN 0.000 8.179 8.150 0.049 0.000 0.486