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 2k7l_1_A DATA FIRST_RESID 451 DATA SEQUENCE DVQVTEDAVR RYLTRKPMTT KDLLKKFQTK KTGLSSEQTV NVLAQILKRL DATA SEQUENCE NPERKMINDK MHFSLKE 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 451 D HA 0.000 4.669 4.640 0.049 0.000 0.175 451 D C 0.000 176.336 176.300 0.060 0.000 2.045 451 D CA 0.000 54.027 54.000 0.045 0.000 0.868 451 D CB 0.000 40.818 40.800 0.030 0.000 0.688 452 V N 1.231 121.202 119.914 0.094 0.000 2.763 452 V HA -0.127 4.063 4.120 0.116 0.000 0.306 452 V C -1.784 174.372 176.094 0.104 0.000 1.059 452 V CA 0.944 63.327 62.300 0.138 0.000 1.138 452 V CB 1.219 33.184 31.823 0.236 0.000 0.940 452 V HN -0.117 8.132 8.190 0.098 0.000 0.489 453 Q N 5.812 125.652 119.800 0.066 0.000 2.337 453 Q HA 0.147 4.436 4.340 -0.084 0.000 0.266 453 Q C -1.333 174.574 176.000 -0.154 0.000 1.023 453 Q CA -2.281 53.493 55.803 -0.049 0.000 0.829 453 Q CB 2.092 30.809 28.738 -0.036 0.000 1.306 453 Q HN 0.029 8.357 8.270 0.096 0.000 0.449 454 V N 4.460 124.127 119.914 -0.412 0.000 2.421 454 V HA -0.128 3.484 4.120 -0.847 0.000 0.271 454 V C -0.214 175.733 176.094 -0.245 0.000 1.031 454 V CA 1.202 63.133 62.300 -0.616 0.000 1.032 454 V CB -0.139 31.224 31.823 -0.767 0.000 1.009 454 V HN 0.240 8.207 8.190 -0.373 0.000 0.477 455 T N 5.235 119.713 114.554 -0.127 0.000 2.887 455 T HA 0.368 4.668 4.350 -0.083 0.000 0.292 455 T C 0.436 175.096 174.700 -0.066 0.000 1.087 455 T CA -2.206 59.849 62.100 -0.076 0.000 1.009 455 T CB 3.045 71.886 68.868 -0.046 0.000 1.203 455 T HN -0.370 7.828 8.240 -0.071 0.000 0.518 456 E N 0.713 120.879 120.200 -0.058 0.000 2.031 456 E HA -0.398 3.921 4.350 -0.052 0.000 0.193 456 E C 1.935 178.489 176.600 -0.078 0.000 0.994 456 E CA 4.220 60.586 56.400 -0.057 0.000 0.800 456 E CB -0.219 29.456 29.700 -0.042 0.000 0.752 456 E HN 0.576 8.904 8.360 -0.052 0.000 0.447 457 D N -2.563 117.797 120.400 -0.067 0.000 2.218 457 D HA -0.208 4.392 4.640 -0.065 0.000 0.204 457 D C 1.308 177.532 176.300 -0.126 0.000 0.976 457 D CA 3.073 57.030 54.000 -0.071 0.000 0.853 457 D CB -0.413 40.362 40.800 -0.041 0.000 0.939 457 D HN 0.261 8.601 8.370 -0.051 0.000 0.481 458 A N -1.125 121.605 122.820 -0.150 0.000 1.929 458 A HA -0.114 4.096 4.320 -0.184 0.000 0.216 458 A C 2.025 179.075 177.584 -0.890 0.000 1.176 458 A CA 2.799 54.671 52.037 -0.275 0.000 0.628 458 A CB -0.433 18.560 19.000 -0.012 0.000 0.816 458 A HN -0.716 7.243 8.150 -0.099 0.131 0.444 459 V N -2.121 117.424 119.914 -0.616 0.000 2.548 459 V HA -0.373 2.934 4.120 -1.355 0.000 0.249 459 V C 2.102 177.981 176.094 -0.358 0.000 1.055 459 V CA 2.946 64.865 62.300 -0.635 0.000 1.065 459 V CB -1.146 30.608 31.823 -0.115 0.000 0.681 459 V HN -0.536 7.473 8.190 -0.302 0.000 0.462 460 R N -1.499 118.869 120.500 -0.220 0.000 2.105 460 R HA -0.359 3.957 4.340 -0.039 0.000 0.239 460 R C 2.273 178.538 176.300 -0.059 0.000 1.135 460 R CA 2.455 58.501 56.100 -0.090 0.000 0.967 460 R CB -1.171 29.092 30.300 -0.062 0.000 0.861 460 R HN -0.495 7.625 8.270 -0.220 0.018 0.442 461 R N -1.621 118.813 120.500 -0.111 0.000 2.148 461 R HA -0.180 4.181 4.340 0.034 0.000 0.227 461 R C 2.335 178.743 176.300 0.180 0.000 1.103 461 R CA 3.106 59.219 56.100 0.021 0.000 0.983 461 R CB -0.603 29.719 30.300 0.037 0.000 0.874 461 R HN -0.773 7.353 8.270 -0.224 0.010 0.451 462 Y N -1.534 118.784 120.300 0.030 0.000 2.242 462 Y HA -0.238 4.310 4.550 -0.002 0.000 0.291 462 Y C 2.132 178.050 175.900 0.029 0.000 1.137 462 Y CA 0.403 58.513 58.100 0.016 0.000 1.181 462 Y CB -0.733 37.736 38.460 0.015 0.000 0.989 462 Y HN -0.852 7.180 8.280 -0.174 0.143 0.527 463 L N -1.268 120.067 121.223 0.186 0.000 1.973 463 L HA -0.110 4.422 4.340 0.139 -0.109 0.208 463 L C 2.409 179.333 176.870 0.090 0.000 1.073 463 L CA 2.472 57.388 54.840 0.127 0.000 0.746 463 L CB -0.540 41.578 42.059 0.099 0.000 0.891 463 L HN -0.391 7.841 8.230 0.144 0.085 0.433 464 T N -4.887 109.709 114.554 0.069 0.000 2.802 464 T HA -0.334 4.043 4.350 0.044 0.000 0.269 464 T C 1.141 175.872 174.700 0.052 0.000 1.062 464 T CA 2.698 64.829 62.100 0.051 0.000 1.133 464 T CB -0.494 68.397 68.868 0.039 0.000 0.852 464 T HN -0.235 8.042 8.240 0.062 0.000 0.485 465 R N -0.635 119.907 120.500 0.070 0.000 2.075 465 R HA -0.074 4.292 4.340 0.043 0.000 0.220 465 R C -0.450 175.877 176.300 0.046 0.000 1.118 465 R CA 1.842 57.976 56.100 0.057 0.000 0.986 465 R CB 1.395 31.739 30.300 0.072 0.000 0.884 465 R HN -0.633 7.648 8.270 0.094 0.045 0.439 466 K N -2.829 117.608 120.400 0.062 0.000 2.592 466 K HA 0.284 4.624 4.320 0.033 0.000 0.259 466 K C -2.611 174.037 176.600 0.080 0.000 0.937 466 K CA -2.646 53.669 56.287 0.047 0.000 0.874 466 K CB 2.077 34.590 32.500 0.021 0.000 1.339 466 K HN -0.114 8.010 8.250 0.090 0.180 0.425 467 P HA -0.052 4.445 4.420 0.128 0.000 0.269 467 P C -1.803 175.635 177.300 0.230 0.000 1.211 467 P CA 0.403 63.581 63.100 0.131 0.000 0.781 467 P CB 0.578 32.336 31.700 0.096 0.000 0.877 468 M N -3.536 116.150 119.600 0.144 0.000 2.644 468 M HA 0.492 4.988 4.480 0.026 0.000 0.273 468 M C -1.586 174.401 176.300 -0.522 0.000 1.253 468 M CA -1.969 53.290 55.300 -0.067 0.000 0.852 468 M CB 3.301 35.910 32.600 0.016 0.000 1.708 468 M HN -0.422 7.925 8.290 0.096 0.000 0.471 469 T N -4.297 109.807 114.554 -0.750 0.000 2.945 469 T HA 0.401 3.924 4.350 -1.379 0.000 0.286 469 T C 1.456 176.104 174.700 -0.086 0.000 1.025 469 T CA -1.801 59.850 62.100 -0.748 0.000 1.039 469 T CB 2.627 71.050 68.868 -0.741 0.000 1.068 469 T HN 0.064 7.925 8.240 -0.633 0.000 0.497 470 T N 2.240 116.973 114.554 0.299 0.000 2.665 470 T HA -0.474 4.062 4.350 0.309 0.000 0.268 470 T C 1.653 176.429 174.700 0.126 0.000 1.035 470 T CA 4.576 66.848 62.100 0.285 0.000 1.151 470 T CB -0.333 68.698 68.868 0.272 0.000 0.862 470 T HN 0.652 9.199 8.240 0.513 0.000 0.438 471 K N 0.500 120.938 120.400 0.063 0.000 2.009 471 K HA -0.389 3.961 4.320 0.051 0.000 0.210 471 K C 1.483 178.087 176.600 0.007 0.000 1.049 471 K CA 3.902 60.207 56.287 0.030 0.000 0.929 471 K CB -1.062 31.441 32.500 0.005 0.000 0.714 471 K HN -0.268 8.019 8.250 0.061 0.000 0.440 472 D N -0.409 119.960 120.400 -0.052 0.000 2.178 472 D HA -0.238 4.372 4.640 -0.050 0.000 0.201 472 D C 2.459 178.731 176.300 -0.047 0.000 0.980 472 D CA 3.115 57.074 54.000 -0.068 0.000 0.842 472 D CB 0.301 41.023 40.800 -0.129 0.000 0.948 472 D HN -0.422 7.887 8.370 -0.101 0.000 0.472 473 L N -1.168 120.063 121.223 0.014 0.000 2.109 473 L HA -0.228 4.109 4.340 -0.005 0.000 0.207 473 L C 2.051 179.029 176.870 0.179 0.000 1.086 473 L CA 2.803 57.698 54.840 0.092 0.000 0.760 473 L CB 0.326 42.518 42.059 0.221 0.000 0.910 473 L HN 0.215 8.237 8.230 0.020 0.220 0.437 474 L N -4.131 117.208 121.223 0.193 0.000 2.127 474 L HA -0.071 4.548 4.340 0.464 0.000 0.203 474 L C 1.581 178.553 176.870 0.170 0.000 1.080 474 L CA 3.053 58.047 54.840 0.256 0.000 0.768 474 L CB -1.004 41.155 42.059 0.166 0.000 0.924 474 L HN -0.028 8.286 8.230 0.139 0.000 0.444 475 K N -1.178 119.268 120.400 0.076 0.000 2.160 475 K HA -0.428 3.922 4.320 0.050 0.000 0.206 475 K C 1.528 178.132 176.600 0.007 0.000 1.047 475 K CA 3.685 59.993 56.287 0.036 0.000 0.930 475 K CB -0.268 32.236 32.500 0.006 0.000 0.720 475 K HN 0.562 8.735 8.250 0.062 0.114 0.450 476 K N -3.610 116.756 120.400 -0.057 0.000 2.097 476 K HA -0.197 4.049 4.320 -0.123 0.000 0.205 476 K C 1.119 177.636 176.600 -0.138 0.000 1.050 476 K CA 2.177 58.365 56.287 -0.165 0.000 0.938 476 K CB -0.428 31.866 32.500 -0.343 0.000 0.718 476 K HN -0.700 7.494 8.250 -0.057 0.022 0.442 477 F N -0.153 119.788 119.950 -0.014 0.000 2.022 477 F HA -0.254 4.279 4.527 0.009 0.000 0.293 477 F C 0.781 176.586 175.800 0.008 0.000 1.142 477 F CA 2.584 60.591 58.000 0.011 0.000 1.177 477 F CB 0.456 39.482 39.000 0.044 0.000 0.982 477 F HN -0.772 7.473 8.300 0.062 0.093 0.473 478 Q N -5.394 114.548 119.800 0.237 0.000 0.749 478 Q HA -0.395 4.008 4.340 0.105 0.000 0.182 478 Q C 0.715 176.777 176.000 0.105 0.000 1.126 478 Q CA 0.804 56.681 55.803 0.123 0.000 0.197 478 Q CB 0.502 29.284 28.738 0.074 0.000 5.540 478 Q HN -0.426 8.015 8.270 0.285 0.000 0.300 479 T N 0.431 115.023 114.554 0.063 0.000 3.160 479 T HA -0.231 4.271 4.350 0.046 -0.124 0.257 479 T C 1.428 176.156 174.700 0.046 0.000 1.147 479 T CA 2.714 64.842 62.100 0.047 0.000 1.064 479 T CB -0.388 68.498 68.868 0.030 0.000 0.949 479 T HN 0.412 8.684 8.240 0.053 0.000 0.526 480 K N -0.097 120.335 120.400 0.053 0.000 2.127 480 K HA -0.320 4.019 4.320 0.031 0.000 0.208 480 K C 0.868 177.495 176.600 0.045 0.000 1.047 480 K CA 2.761 59.073 56.287 0.042 0.000 0.927 480 K CB -0.361 32.163 32.500 0.039 0.000 0.716 480 K HN 0.126 8.320 8.250 0.060 0.093 0.450 481 K N -5.923 114.515 120.400 0.063 0.000 2.703 481 K HA 0.159 4.505 4.320 0.043 0.000 0.196 481 K C 1.308 177.943 176.600 0.058 0.000 1.457 481 K CA 0.627 56.950 56.287 0.059 0.000 1.115 481 K CB 1.889 34.431 32.500 0.071 0.000 1.661 481 K HN -0.574 7.711 8.250 0.083 0.014 0.552 482 T N -3.250 111.350 114.554 0.077 0.000 2.918 482 T HA -0.256 4.282 4.350 0.034 -0.168 0.271 482 T C 1.477 176.187 174.700 0.016 0.000 1.104 482 T CA 1.907 64.031 62.100 0.040 0.000 1.114 482 T CB -0.088 68.790 68.868 0.017 0.000 0.855 482 T HN -0.314 7.995 8.240 0.115 0.000 0.518 483 G N 1.351 110.166 108.800 0.025 0.000 2.187 483 G HA2 -0.337 3.634 3.960 0.018 0.000 0.261 483 G HA3 -0.337 3.629 3.960 0.010 0.000 0.261 483 G C -0.618 174.286 174.900 0.006 0.000 1.000 483 G CA 0.644 45.752 45.100 0.014 0.000 0.718 483 G HN -0.460 7.784 8.290 0.038 0.068 0.519 484 L N -0.018 121.208 121.223 0.005 0.000 2.272 484 L HA 0.147 4.481 4.340 -0.009 0.000 0.289 484 L C -0.546 176.328 176.870 0.007 0.000 1.032 484 L CA -1.063 53.774 54.840 -0.006 0.000 0.810 484 L CB 1.286 43.326 42.059 -0.031 0.000 1.205 484 L HN -0.691 7.497 8.230 0.014 0.051 0.422 485 S N 2.890 118.592 115.700 0.005 0.000 2.537 485 S HA -0.244 4.234 4.470 0.013 0.000 0.280 485 S C 1.461 176.071 174.600 0.017 0.000 1.335 485 S CA 0.896 59.102 58.200 0.010 0.000 1.025 485 S CB 0.900 64.104 63.200 0.006 0.000 0.836 485 S HN 0.292 8.602 8.310 -0.000 0.000 0.523 486 S N 3.710 119.423 115.700 0.021 0.000 2.442 486 S HA -0.250 4.243 4.470 0.039 0.000 0.236 486 S C 0.791 175.406 174.600 0.025 0.000 1.007 486 S CA 3.112 61.329 58.200 0.028 0.000 0.965 486 S CB -0.046 63.169 63.200 0.025 0.000 0.773 486 S HN 0.626 8.947 8.310 0.018 0.000 0.504 487 E N -0.148 120.062 120.200 0.016 0.000 2.099 487 E HA -0.115 4.245 4.350 0.016 0.000 0.191 487 E C 1.450 178.054 176.600 0.007 0.000 0.962 487 E CA 2.228 58.636 56.400 0.012 0.000 0.826 487 E CB -0.340 29.365 29.700 0.008 0.000 0.788 487 E HN 0.064 8.393 8.360 0.013 0.039 0.461 488 Q N 0.363 120.164 119.800 0.002 0.000 2.084 488 Q HA -0.248 4.087 4.340 -0.010 0.000 0.202 488 Q C 2.339 178.329 176.000 -0.016 0.000 0.978 488 Q CA 3.483 59.281 55.803 -0.009 0.000 0.844 488 Q CB -0.427 28.304 28.738 -0.012 0.000 0.898 488 Q HN -0.041 8.232 8.270 0.004 0.000 0.426 489 T N 0.040 114.589 114.554 -0.009 0.000 2.822 489 T HA -0.307 4.007 4.350 -0.061 0.000 0.270 489 T C 1.423 176.119 174.700 -0.006 0.000 1.064 489 T CA 4.341 66.431 62.100 -0.017 0.000 1.131 489 T CB -0.091 68.795 68.868 0.029 0.000 0.858 489 T HN 0.309 8.432 8.240 0.002 0.119 0.483 490 V N -0.678 119.244 119.914 0.013 0.000 2.446 490 V HA -0.325 3.818 4.120 0.039 0.000 0.244 490 V C 1.066 177.161 176.094 0.002 0.000 1.039 490 V CA 3.832 66.145 62.300 0.022 0.000 1.045 490 V CB -0.025 31.815 31.823 0.029 0.000 0.681 490 V HN -0.599 7.441 8.190 0.013 0.159 0.459 491 N N -0.060 118.636 118.700 -0.007 0.000 2.272 491 N HA -0.288 4.446 4.740 -0.011 0.000 0.185 491 N C 1.898 177.393 175.510 -0.026 0.000 1.014 491 N CA 3.212 56.253 53.050 -0.014 0.000 0.870 491 N CB 0.121 38.599 38.487 -0.014 0.000 0.975 491 N HN -0.218 8.071 8.380 -0.004 0.088 0.433 492 V N -2.249 117.642 119.914 -0.038 0.000 3.644 492 V HA 0.020 4.110 4.120 -0.050 0.000 0.267 492 V C 0.239 176.295 176.094 -0.064 0.000 1.277 492 V CA 1.375 63.639 62.300 -0.059 0.000 1.096 492 V CB 0.233 32.005 31.823 -0.085 0.000 0.828 492 V HN -0.074 8.056 8.190 -0.037 0.038 0.446 493 L N 1.215 122.414 121.223 -0.040 0.000 2.202 493 L HA 0.036 4.359 4.340 -0.029 0.000 0.205 493 L C 1.032 177.907 176.870 0.009 0.000 1.083 493 L CA 1.576 56.413 54.840 -0.006 0.000 0.790 493 L CB -0.726 41.367 42.059 0.056 0.000 0.942 493 L HN -0.926 7.141 8.230 -0.027 0.146 0.452 494 A N -1.618 121.201 122.820 -0.001 0.000 1.908 494 A HA -0.377 3.934 4.320 -0.015 0.000 0.218 494 A C 2.160 179.726 177.584 -0.030 0.000 1.181 494 A CA 3.589 55.617 52.037 -0.015 0.000 0.627 494 A CB -0.793 18.196 19.000 -0.018 0.000 0.818 494 A HN 0.598 8.639 8.150 -0.003 0.108 0.445 495 Q N -1.997 117.785 119.800 -0.029 0.000 2.124 495 Q HA -0.282 4.037 4.340 -0.035 0.000 0.202 495 Q C 1.953 177.933 176.000 -0.033 0.000 0.977 495 Q CA 2.586 58.369 55.803 -0.033 0.000 0.850 495 Q CB -0.525 28.194 28.738 -0.033 0.000 0.901 495 Q HN 0.218 8.464 8.270 -0.028 0.008 0.429 496 I N -1.212 119.341 120.570 -0.028 0.000 2.500 496 I HA -0.285 3.868 4.170 -0.029 0.000 0.252 496 I C 1.395 177.504 176.117 -0.013 0.000 1.142 496 I CA 2.415 63.701 61.300 -0.024 0.000 1.451 496 I CB -0.152 37.833 38.000 -0.025 0.000 1.093 496 I HN -0.980 7.127 8.210 -0.027 0.086 0.430 497 L N -0.656 120.562 121.223 -0.008 0.000 1.997 497 L HA -0.417 3.943 4.340 0.034 0.000 0.216 497 L C 2.487 179.326 176.870 -0.051 0.000 1.074 497 L CA 3.445 58.277 54.840 -0.014 0.000 0.763 497 L CB -1.323 40.705 42.059 -0.052 0.000 0.890 497 L HN 0.175 8.401 8.230 -0.007 0.000 0.434 498 K N -2.109 118.248 120.400 -0.072 0.000 2.211 498 K HA -0.296 3.966 4.320 -0.096 0.000 0.204 498 K C 2.303 178.878 176.600 -0.043 0.000 1.047 498 K CA 2.741 58.985 56.287 -0.072 0.000 0.935 498 K CB -0.845 31.614 32.500 -0.069 0.000 0.728 498 K HN -0.536 7.672 8.250 -0.070 0.000 0.452 499 R N -1.741 118.739 120.500 -0.032 0.000 2.193 499 R HA -0.256 4.070 4.340 -0.024 0.000 0.229 499 R C 1.019 177.310 176.300 -0.016 0.000 1.110 499 R CA 1.395 57.480 56.100 -0.024 0.000 0.988 499 R CB -1.566 28.719 30.300 -0.025 0.000 0.871 499 R HN -0.654 7.466 8.270 -0.034 0.130 0.458 500 L N -4.858 116.360 121.223 -0.009 0.000 2.017 500 L HA -0.257 4.086 4.340 0.004 0.000 0.208 500 L C 0.611 177.487 176.870 0.011 0.000 1.073 500 L CA 1.507 56.352 54.840 0.009 0.000 0.745 500 L CB -0.032 42.049 42.059 0.037 0.000 0.894 500 L HN -0.424 7.633 8.230 -0.013 0.166 0.432 501 N N -2.671 116.030 118.700 0.003 0.000 2.708 501 N HA -0.173 4.565 4.740 -0.004 0.000 0.255 501 N C -2.122 173.403 175.510 0.025 0.000 1.046 501 N CA -0.094 52.959 53.050 0.005 0.000 0.715 501 N CB -0.474 38.014 38.487 0.001 0.000 0.895 501 N HN -0.541 7.834 8.380 -0.009 0.000 0.545 502 P HA 0.217 4.672 4.420 0.057 0.000 0.336 502 P C -2.085 175.260 177.300 0.075 0.000 1.288 502 P CA -0.514 62.628 63.100 0.070 0.000 0.766 502 P CB 2.073 33.841 31.700 0.112 0.000 1.461 503 E N -0.504 119.751 120.200 0.092 0.000 2.212 503 E HA 0.301 4.697 4.350 0.076 0.000 0.268 503 E C -1.025 175.650 176.600 0.126 0.000 0.902 503 E CA -1.428 55.025 56.400 0.088 0.000 0.779 503 E CB 3.710 33.447 29.700 0.062 0.000 1.172 503 E HN -0.119 8.183 8.360 0.098 0.116 0.409 504 R N 1.734 122.311 120.500 0.129 0.000 2.389 504 R HA 0.011 4.491 4.340 0.234 0.000 0.295 504 R C -0.414 175.947 176.300 0.102 0.000 1.075 504 R CA 0.105 56.303 56.100 0.163 0.000 1.005 504 R CB 0.448 30.849 30.300 0.168 0.000 0.987 504 R HN 0.368 8.699 8.270 0.102 0.000 0.452 505 K N 2.284 122.737 120.400 0.088 0.000 2.579 505 K HA 0.330 4.675 4.320 0.041 0.000 0.284 505 K C -2.190 174.426 176.600 0.028 0.000 0.990 505 K CA -1.586 54.728 56.287 0.045 0.000 0.880 505 K CB 4.393 36.911 32.500 0.030 0.000 1.488 505 K HN 0.594 8.905 8.250 0.101 0.000 0.425 506 M N -0.263 119.339 119.600 0.002 0.000 2.066 506 M HA 0.646 5.337 4.480 0.017 -0.201 0.340 506 M C -0.957 175.287 176.300 -0.094 0.000 1.053 506 M CA -0.439 54.852 55.300 -0.015 0.000 0.983 506 M CB 0.671 33.268 32.600 -0.004 0.000 1.520 506 M HN 0.248 8.538 8.290 -0.000 0.000 0.428 507 I N 5.572 126.004 120.570 -0.230 0.000 2.301 507 I HA -0.019 3.990 4.170 -0.269 0.000 0.292 507 I C 0.004 175.933 176.117 -0.312 0.000 1.046 507 I CA -2.372 58.673 61.300 -0.426 0.000 1.282 507 I CB -1.654 35.736 38.000 -1.017 0.000 1.409 507 I HN 0.780 8.885 8.210 -0.175 0.000 0.484 508 N N 8.926 127.521 118.700 -0.175 0.000 2.740 508 N HA -0.362 4.329 4.740 -0.082 0.000 0.248 508 N C -1.111 174.360 175.510 -0.065 0.000 1.062 508 N CA 1.030 54.016 53.050 -0.107 0.000 0.704 508 N CB -1.073 37.349 38.487 -0.110 0.000 0.968 508 N HN 0.941 9.230 8.380 -0.152 0.000 0.547 509 D N -7.719 112.650 120.400 -0.052 0.000 3.077 509 D HA -0.437 4.193 4.640 -0.016 0.000 0.212 509 D C -1.628 174.672 176.300 0.001 0.000 1.125 509 D CA 1.933 55.921 54.000 -0.020 0.000 0.970 509 D CB 0.193 40.985 40.800 -0.014 0.000 1.110 509 D HN 0.150 8.482 8.370 -0.063 0.000 0.419 510 K N -1.514 118.891 120.400 0.008 0.000 2.292 510 K HA 0.238 4.594 4.320 0.060 0.000 0.257 510 K C -1.184 175.518 176.600 0.170 0.000 0.940 510 K CA -1.559 54.785 56.287 0.095 0.000 0.811 510 K CB 1.804 34.420 32.500 0.194 0.000 1.120 510 K HN -0.443 7.582 8.250 -0.045 0.198 0.428 511 M N 5.372 125.014 119.600 0.070 0.000 2.513 511 M HA -0.212 4.283 4.480 0.026 0.000 0.341 511 M C -1.015 175.156 176.300 -0.215 0.000 1.689 511 M CA 0.708 56.003 55.300 -0.009 0.000 1.202 511 M CB -0.903 31.697 32.600 -0.000 0.000 1.996 511 M HN 0.695 9.008 8.290 0.038 0.000 0.458 512 H N 5.361 124.216 119.070 -0.359 0.000 2.589 512 H HA 0.290 4.433 4.556 -0.851 -0.097 0.335 512 H C -1.170 173.924 175.328 -0.390 0.000 1.019 512 H CA -1.097 54.642 56.048 -0.515 0.000 1.213 512 H CB 2.158 31.769 29.762 -0.252 0.000 1.472 512 H HN 1.129 9.318 8.280 0.037 0.113 0.508 513 F N 3.031 123.031 119.950 0.083 0.000 2.411 513 F HA 0.685 5.406 4.527 0.068 -0.154 0.352 513 F C -0.668 175.173 175.800 0.069 0.000 1.123 513 F CA -2.186 55.852 58.000 0.063 0.000 1.044 513 F CB 0.750 39.770 39.000 0.034 0.000 1.135 513 F HN -0.028 7.380 8.300 -1.487 0.000 0.461 514 S N 1.286 117.115 115.700 0.216 0.000 2.688 514 S HA 0.228 4.797 4.470 0.166 0.000 0.269 514 S C -2.183 172.480 174.600 0.105 0.000 1.060 514 S CA -0.257 58.036 58.200 0.156 0.000 0.844 514 S CB 2.244 65.527 63.200 0.138 0.000 1.095 514 S HN 0.338 8.763 8.310 0.192 0.000 0.466 515 L N -2.600 118.673 121.223 0.083 0.000 2.304 515 L HA 0.556 4.930 4.340 0.057 0.000 0.268 515 L C -1.908 174.992 176.870 0.049 0.000 1.010 515 L CA -1.912 52.964 54.840 0.059 0.000 0.813 515 L CB 2.553 44.641 42.059 0.048 0.000 1.315 515 L HN 0.141 8.424 8.230 0.088 0.000 0.445 516 K N -3.008 117.414 120.400 0.037 0.000 2.668 516 K HA 0.355 4.695 4.320 0.033 0.000 0.246 516 K C -0.770 175.844 176.600 0.023 0.000 0.976 516 K CA -1.614 54.691 56.287 0.029 0.000 0.902 516 K CB 0.185 32.699 32.500 0.023 0.000 1.172 516 K HN 0.022 8.292 8.250 0.034 0.000 0.452 517 E N 0.000 120.214 120.200 0.023 0.000 2.725 517 E HA 0.000 4.360 4.350 0.017 0.000 0.291 517 E CA 0.000 56.411 56.400 0.018 0.000 0.976 517 E CB 0.000 29.711 29.700 0.018 0.000 0.812 517 E HN 0.000 8.376 8.360 0.026 0.000 0.440