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 1onv_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 4.648 4.640 0.013 0.000 0.175 451 D C 0.000 176.316 176.300 0.026 0.000 2.045 451 D CA 0.000 54.012 54.000 0.020 0.000 0.868 451 D CB 0.000 40.809 40.800 0.014 0.000 0.688 452 V N 1.204 121.134 119.914 0.027 0.000 2.495 452 V HA 0.256 4.401 4.120 0.042 0.000 0.298 452 V C -0.758 175.304 176.094 -0.055 0.000 1.031 452 V CA -0.600 61.716 62.300 0.028 0.000 0.871 452 V CB 1.557 33.447 31.823 0.112 0.000 0.988 452 V HN -0.162 8.041 8.190 0.022 0.000 0.432 453 Q N 4.392 124.134 119.800 -0.096 0.000 2.413 453 Q HA 0.259 4.507 4.340 -0.154 0.000 0.276 453 Q C -1.366 174.477 176.000 -0.261 0.000 1.099 453 Q CA -0.803 54.911 55.803 -0.149 0.000 0.814 453 Q CB 2.112 30.801 28.738 -0.083 0.000 1.379 453 Q HN 0.178 8.414 8.270 -0.057 0.000 0.436 454 V N 1.251 120.997 119.914 -0.281 0.000 2.459 454 V HA 0.260 4.149 4.120 -0.385 0.000 0.295 454 V C -0.721 175.284 176.094 -0.149 0.000 1.029 454 V CA -0.146 61.965 62.300 -0.314 0.000 0.874 454 V CB 0.712 32.311 31.823 -0.374 0.000 0.985 454 V HN 0.201 8.261 8.190 -0.217 0.000 0.438 455 T N 6.161 120.659 114.554 -0.093 0.000 2.896 455 T HA 0.154 4.473 4.350 -0.052 0.000 0.297 455 T C -0.477 174.214 174.700 -0.016 0.000 1.108 455 T CA -1.978 60.094 62.100 -0.047 0.000 1.004 455 T CB 1.931 70.778 68.868 -0.035 0.000 1.159 455 T HN -0.256 7.934 8.240 -0.085 0.000 0.499 456 E N 4.825 125.016 120.200 -0.014 0.000 2.110 456 E HA -0.382 3.969 4.350 0.002 0.000 0.193 456 E C 1.181 177.787 176.600 0.010 0.000 0.988 456 E CA 3.384 59.783 56.400 -0.001 0.000 0.804 456 E CB 0.141 29.837 29.700 -0.008 0.000 0.745 456 E HN 0.555 8.902 8.360 -0.021 0.000 0.458 457 D N -0.801 119.598 120.400 -0.000 0.000 2.149 457 D HA -0.260 4.376 4.640 -0.006 0.000 0.198 457 D C 1.733 178.027 176.300 -0.010 0.000 0.990 457 D CA 3.484 57.480 54.000 -0.007 0.000 0.839 457 D CB -0.304 40.486 40.800 -0.016 0.000 0.948 457 D HN -0.522 7.834 8.370 -0.007 0.010 0.460 458 A N -1.107 121.721 122.820 0.013 0.000 1.877 458 A HA -0.171 4.108 4.320 -0.068 0.000 0.216 458 A C 2.112 179.784 177.584 0.147 0.000 1.186 458 A CA 2.805 54.864 52.037 0.037 0.000 0.620 458 A CB -0.541 18.531 19.000 0.120 0.000 0.822 458 A HN -0.766 7.290 8.150 0.014 0.103 0.443 459 V N -1.387 118.650 119.914 0.206 0.000 2.295 459 V HA -0.646 3.783 4.120 0.515 0.000 0.246 459 V C 1.949 178.168 176.094 0.209 0.000 1.049 459 V CA 4.690 67.159 62.300 0.282 0.000 1.024 459 V CB -0.217 31.681 31.823 0.124 0.000 0.648 459 V HN -0.631 7.635 8.190 0.126 0.000 0.447 460 R N -1.666 118.889 120.500 0.091 0.000 2.120 460 R HA -0.332 4.052 4.340 0.072 0.000 0.234 460 R C 2.621 178.942 176.300 0.035 0.000 1.123 460 R CA 3.431 59.566 56.100 0.058 0.000 0.975 460 R CB -0.495 29.821 30.300 0.027 0.000 0.866 460 R HN 0.101 8.411 8.270 0.066 0.000 0.446 461 R N -0.130 120.348 120.500 -0.037 0.000 2.091 461 R HA -0.236 4.051 4.340 -0.087 0.000 0.238 461 R C 2.295 178.513 176.300 -0.137 0.000 1.136 461 R CA 3.346 59.360 56.100 -0.144 0.000 0.959 461 R CB -0.489 29.635 30.300 -0.293 0.000 0.856 461 R HN -0.157 7.981 8.270 -0.034 0.112 0.437 462 Y N -2.635 117.690 120.300 0.041 0.000 2.200 462 Y HA -0.313 4.261 4.550 0.039 0.000 0.290 462 Y C 2.328 178.259 175.900 0.051 0.000 1.137 462 Y CA 3.563 61.689 58.100 0.044 0.000 1.163 462 Y CB -0.325 38.164 38.460 0.049 0.000 0.988 462 Y HN -0.829 7.431 8.280 -0.033 0.000 0.518 463 L N -1.791 119.560 121.223 0.213 0.000 2.093 463 L HA -0.229 4.373 4.340 0.180 -0.153 0.208 463 L C 3.042 179.977 176.870 0.108 0.000 1.085 463 L CA 2.443 57.380 54.840 0.161 0.000 0.755 463 L CB -0.303 41.845 42.059 0.149 0.000 0.904 463 L HN -0.603 7.763 8.230 0.226 0.000 0.435 464 T N -4.207 110.391 114.554 0.073 0.000 2.867 464 T HA -0.200 4.369 4.350 0.047 -0.190 0.268 464 T C 1.314 176.035 174.700 0.036 0.000 1.057 464 T CA 2.596 64.721 62.100 0.043 0.000 1.136 464 T CB 0.072 68.950 68.868 0.017 0.000 0.874 464 T HN 0.218 8.486 8.240 0.068 0.013 0.466 465 R N -0.332 120.191 120.500 0.039 0.000 2.057 465 R HA 0.019 4.371 4.340 0.021 0.000 0.224 465 R C 0.352 176.683 176.300 0.052 0.000 1.136 465 R CA 1.947 58.068 56.100 0.035 0.000 0.968 465 R CB 1.077 31.392 30.300 0.025 0.000 0.863 465 R HN -0.562 7.624 8.270 0.046 0.112 0.433 466 K N -2.099 118.351 120.400 0.083 0.000 2.525 466 K HA 0.430 4.781 4.320 0.052 0.000 0.254 466 K C -2.612 174.053 176.600 0.107 0.000 0.934 466 K CA -3.295 53.039 56.287 0.078 0.000 0.802 466 K CB 2.765 35.309 32.500 0.073 0.000 1.295 466 K HN 0.096 8.303 8.250 0.110 0.110 0.433 467 P HA 0.404 5.127 4.420 0.171 -0.200 0.268 467 P C -0.918 176.507 177.300 0.208 0.000 1.204 467 P CA 0.086 63.267 63.100 0.136 0.000 0.768 467 P CB 0.531 32.269 31.700 0.064 0.000 0.842 468 M N 3.446 123.222 119.600 0.293 0.000 2.667 468 M HA 0.326 5.027 4.480 0.367 0.000 0.286 468 M C -1.049 175.462 176.300 0.352 0.000 1.270 468 M CA -1.163 54.321 55.300 0.307 0.000 0.826 468 M CB 4.959 37.660 32.600 0.167 0.000 1.743 468 M HN 0.118 8.590 8.290 0.302 0.000 0.460 469 T N -2.274 112.400 114.554 0.201 0.000 2.952 469 T HA 0.385 4.993 4.350 0.430 0.000 0.286 469 T C 1.145 175.955 174.700 0.184 0.000 1.024 469 T CA -1.992 60.221 62.100 0.188 0.000 1.029 469 T CB 2.935 71.730 68.868 -0.122 0.000 1.094 469 T HN 0.026 8.353 8.240 0.145 0.000 0.515 470 T N 0.398 115.102 114.554 0.251 0.000 2.720 470 T HA -0.396 3.892 4.350 -0.104 0.000 0.268 470 T C 1.807 176.513 174.700 0.010 0.000 1.037 470 T CA 4.407 66.533 62.100 0.043 0.000 1.144 470 T CB -0.279 68.640 68.868 0.085 0.000 0.864 470 T HN 0.644 9.177 8.240 0.488 0.000 0.444 471 K N 0.693 121.106 120.400 0.022 0.000 2.057 471 K HA -0.372 3.946 4.320 -0.005 0.000 0.207 471 K C 1.821 178.410 176.600 -0.020 0.000 1.049 471 K CA 3.378 59.663 56.287 -0.003 0.000 0.931 471 K CB -0.547 31.949 32.500 -0.007 0.000 0.714 471 K HN -0.489 7.787 8.250 0.043 0.000 0.440 472 D N -0.072 120.318 120.400 -0.017 0.000 2.117 472 D HA -0.180 4.433 4.640 -0.045 0.000 0.198 472 D C 2.247 178.499 176.300 -0.081 0.000 0.982 472 D CA 2.544 56.521 54.000 -0.038 0.000 0.828 472 D CB -0.011 40.784 40.800 -0.007 0.000 0.967 472 D HN -0.733 7.555 8.370 0.000 0.082 0.464 473 L N -1.083 120.099 121.223 -0.067 0.000 2.046 473 L HA -0.361 3.881 4.340 -0.164 0.000 0.208 473 L C 2.353 179.190 176.870 -0.056 0.000 1.077 473 L CA 2.842 57.626 54.840 -0.094 0.000 0.747 473 L CB -0.119 41.894 42.059 -0.078 0.000 0.896 473 L HN -0.143 8.067 8.230 -0.034 0.000 0.432 474 L N -2.293 118.911 121.223 -0.032 0.000 2.093 474 L HA -0.362 4.000 4.340 0.038 0.000 0.208 474 L C 2.025 178.885 176.870 -0.016 0.000 1.085 474 L CA 2.553 57.393 54.840 0.000 0.000 0.755 474 L CB -0.160 41.897 42.059 -0.004 0.000 0.904 474 L HN -0.066 8.142 8.230 -0.036 0.000 0.435 475 K N -1.888 118.478 120.400 -0.056 0.000 2.152 475 K HA -0.357 3.932 4.320 -0.053 0.000 0.206 475 K C 2.333 178.842 176.600 -0.153 0.000 1.048 475 K CA 2.988 59.227 56.287 -0.080 0.000 0.933 475 K CB -0.372 32.081 32.500 -0.078 0.000 0.721 475 K HN -0.295 7.828 8.250 -0.055 0.093 0.447 476 K N -2.208 118.049 120.400 -0.239 0.000 2.103 476 K HA -0.272 3.762 4.320 -0.477 0.000 0.207 476 K C 1.047 177.198 176.600 -0.749 0.000 1.048 476 K CA 2.349 58.321 56.287 -0.526 0.000 0.930 476 K CB 0.111 32.225 32.500 -0.642 0.000 0.716 476 K HN -0.566 7.439 8.250 -0.187 0.133 0.444 477 F N -5.225 114.691 119.950 -0.057 0.000 2.810 477 F HA 0.181 4.693 4.527 -0.026 0.000 0.353 477 F C -1.104 174.679 175.800 -0.028 0.000 1.227 477 F CA -1.004 56.976 58.000 -0.033 0.000 1.210 477 F CB -0.207 38.777 39.000 -0.026 0.000 1.039 477 F HN -0.765 7.421 8.300 -0.013 0.106 0.509 478 Q N 0.236 120.073 119.800 0.063 0.000 2.050 478 Q HA -0.286 4.069 4.340 0.053 0.017 0.202 478 Q C 0.059 176.083 176.000 0.041 0.000 0.980 478 Q CA 3.426 59.253 55.803 0.040 0.000 0.840 478 Q CB 1.017 29.756 28.738 0.002 0.000 0.898 478 Q HN -0.516 7.631 8.270 -0.011 0.116 0.424 479 T N -8.481 106.090 114.554 0.029 0.000 4.553 479 T HA 0.210 4.586 4.350 0.042 0.000 0.321 479 T C -0.294 174.417 174.700 0.018 0.000 0.893 479 T CA -1.011 61.105 62.100 0.028 0.000 0.879 479 T CB 0.290 69.166 68.868 0.014 0.000 1.001 479 T HN -0.012 8.234 8.240 0.010 0.000 0.439 480 K N 2.434 122.843 120.400 0.016 0.000 1.980 480 K HA -0.179 4.132 4.320 -0.014 0.000 0.208 480 K C 0.088 176.702 176.600 0.024 0.000 1.043 480 K CA 2.281 58.566 56.287 -0.002 0.000 0.938 480 K CB 0.130 32.601 32.500 -0.048 0.000 0.724 480 K HN 0.195 8.461 8.250 0.027 0.000 0.438 481 K N -3.610 116.826 120.400 0.059 0.000 2.567 481 K HA 0.068 4.413 4.320 0.041 0.000 0.199 481 K C -1.120 175.523 176.600 0.072 0.000 1.412 481 K CA 0.175 56.499 56.287 0.061 0.000 1.020 481 K CB 0.524 33.065 32.500 0.070 0.000 1.487 481 K HN -0.017 8.288 8.250 0.091 0.000 0.531 482 T N -0.577 114.044 114.554 0.112 0.000 2.792 482 T HA -0.098 4.288 4.350 0.060 0.000 0.286 482 T C 1.325 176.057 174.700 0.053 0.000 0.970 482 T CA 0.551 62.701 62.100 0.083 0.000 1.187 482 T CB 0.089 69.020 68.868 0.105 0.000 0.915 482 T HN -0.466 7.875 8.240 0.169 0.000 0.529 483 G N 6.976 115.795 108.800 0.032 0.000 3.455 483 G HA2 0.093 4.067 3.960 0.025 0.000 0.250 483 G HA3 0.093 4.063 3.960 0.017 0.000 0.250 483 G C -1.225 173.684 174.900 0.015 0.000 1.071 483 G CA -0.454 44.659 45.100 0.022 0.000 1.812 483 G HN 0.259 8.565 8.290 0.028 0.000 0.643 484 L N 0.416 121.650 121.223 0.018 0.000 2.334 484 L HA 0.217 4.558 4.340 0.003 0.000 0.275 484 L C -0.030 176.847 176.870 0.011 0.000 1.036 484 L CA -1.746 53.099 54.840 0.009 0.000 0.807 484 L CB 1.066 43.126 42.059 0.002 0.000 1.231 484 L HN -0.613 7.549 8.230 0.029 0.085 0.438 485 S N 1.439 117.142 115.700 0.005 0.000 2.566 485 S HA -0.105 4.369 4.470 0.007 0.000 0.280 485 S C 1.587 176.191 174.600 0.007 0.000 1.343 485 S CA 0.086 58.289 58.200 0.005 0.000 1.036 485 S CB 1.399 64.600 63.200 0.002 0.000 0.866 485 S HN -0.066 8.435 8.310 0.001 -0.189 0.526 486 S N 6.059 121.763 115.700 0.007 0.000 2.370 486 S HA -0.313 4.164 4.470 0.012 0.000 0.226 486 S C 1.989 176.591 174.600 0.005 0.000 1.033 486 S CA 4.039 62.243 58.200 0.008 0.000 1.011 486 S CB -0.140 63.063 63.200 0.006 0.000 0.852 486 S HN 0.563 8.876 8.310 0.006 0.000 0.457 487 E N 0.931 121.132 120.200 0.002 0.000 2.107 487 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 487 E C 2.005 178.603 176.600 -0.003 0.000 0.982 487 E CA 3.035 59.435 56.400 -0.001 0.000 0.809 487 E CB -0.222 29.477 29.700 -0.001 0.000 0.756 487 E HN -0.346 8.008 8.360 0.002 0.007 0.459 488 Q N -1.970 117.827 119.800 -0.004 0.000 2.084 488 Q HA -0.246 4.088 4.340 -0.010 0.000 0.202 488 Q C 2.641 178.635 176.000 -0.010 0.000 0.978 488 Q CA 3.389 59.187 55.803 -0.008 0.000 0.844 488 Q CB -0.076 28.657 28.738 -0.008 0.000 0.898 488 Q HN 0.206 8.400 8.270 -0.002 0.075 0.426 489 T N 2.896 117.449 114.554 -0.003 0.000 2.746 489 T HA -0.351 3.993 4.350 -0.010 0.000 0.267 489 T C 1.938 176.637 174.700 -0.002 0.000 1.039 489 T CA 5.358 67.459 62.100 0.002 0.000 1.142 489 T CB -0.388 68.495 68.868 0.024 0.000 0.866 489 T HN 0.314 8.555 8.240 0.002 0.000 0.444 490 V N 1.283 121.196 119.914 -0.002 0.000 2.453 490 V HA -0.563 3.553 4.120 -0.007 0.000 0.247 490 V C 1.475 177.561 176.094 -0.014 0.000 1.048 490 V CA 4.103 66.399 62.300 -0.007 0.000 1.049 490 V CB -0.267 31.554 31.823 -0.004 0.000 0.672 490 V HN -0.633 7.557 8.190 0.001 0.000 0.457 491 N N -0.171 118.521 118.700 -0.013 0.000 2.104 491 N HA -0.284 4.448 4.740 -0.014 0.000 0.190 491 N C 2.114 177.611 175.510 -0.021 0.000 1.024 491 N CA 3.552 56.593 53.050 -0.015 0.000 0.853 491 N CB -0.041 38.438 38.487 -0.013 0.000 1.008 491 N HN -0.029 8.240 8.380 -0.010 0.106 0.424 492 V N 0.298 120.197 119.914 -0.025 0.000 2.261 492 V HA -0.350 3.751 4.120 -0.032 0.000 0.246 492 V C 1.958 178.030 176.094 -0.036 0.000 1.047 492 V CA 3.462 65.741 62.300 -0.034 0.000 1.015 492 V CB -0.675 31.120 31.823 -0.047 0.000 0.642 492 V HN 0.009 8.185 8.190 -0.023 0.000 0.446 493 L N -1.614 119.588 121.223 -0.035 0.000 2.141 493 L HA -0.276 4.041 4.340 -0.039 0.000 0.209 493 L C 2.226 179.070 176.870 -0.044 0.000 1.094 493 L CA 2.390 57.208 54.840 -0.037 0.000 0.763 493 L CB -1.943 40.100 42.059 -0.027 0.000 0.908 493 L HN -0.615 7.597 8.230 -0.030 0.000 0.437 494 A N -0.143 122.655 122.820 -0.036 0.000 1.877 494 A HA -0.388 3.904 4.320 -0.046 0.000 0.216 494 A C 2.333 179.899 177.584 -0.031 0.000 1.186 494 A CA 3.440 55.456 52.037 -0.035 0.000 0.620 494 A CB -0.898 18.088 19.000 -0.023 0.000 0.822 494 A HN 0.734 8.657 8.150 -0.030 0.209 0.443 495 Q N -1.486 118.299 119.800 -0.026 0.000 2.124 495 Q HA -0.344 3.985 4.340 -0.017 0.000 0.202 495 Q C 2.778 178.764 176.000 -0.023 0.000 0.977 495 Q CA 3.192 58.982 55.803 -0.021 0.000 0.850 495 Q CB 0.037 28.763 28.738 -0.019 0.000 0.901 495 Q HN -0.350 7.905 8.270 -0.025 0.000 0.429 496 I N -0.618 119.934 120.570 -0.029 0.000 2.235 496 I HA -0.411 3.745 4.170 -0.022 0.000 0.241 496 I C 1.781 177.877 176.117 -0.036 0.000 1.085 496 I CA 3.125 64.408 61.300 -0.029 0.000 1.378 496 I CB 0.438 38.421 38.000 -0.030 0.000 1.076 496 I HN -0.767 7.412 8.210 -0.032 0.012 0.415 497 L N -1.325 119.865 121.223 -0.055 0.000 2.017 497 L HA -0.427 3.860 4.340 -0.088 0.000 0.208 497 L C 2.513 179.345 176.870 -0.063 0.000 1.073 497 L CA 3.062 57.849 54.840 -0.088 0.000 0.745 497 L CB -0.373 41.597 42.059 -0.148 0.000 0.894 497 L HN 0.463 8.539 8.230 -0.055 0.121 0.432 498 K N -0.510 119.864 120.400 -0.043 0.000 2.089 498 K HA -0.328 3.985 4.320 -0.011 0.000 0.210 498 K C 2.406 179.003 176.600 -0.005 0.000 1.048 498 K CA 2.557 58.834 56.287 -0.017 0.000 0.926 498 K CB -0.441 32.052 32.500 -0.011 0.000 0.714 498 K HN 0.420 8.520 8.250 -0.046 0.123 0.448 499 R N -2.163 118.331 120.500 -0.009 0.000 2.240 499 R HA -0.154 4.189 4.340 0.004 0.000 0.203 499 R C 1.481 177.783 176.300 0.003 0.000 1.011 499 R CA 1.486 57.585 56.100 -0.001 0.000 1.007 499 R CB -0.125 30.173 30.300 -0.004 0.000 0.911 499 R HN -0.684 7.565 8.270 -0.016 0.011 0.468 500 L N 0.300 121.521 121.223 -0.003 0.000 2.079 500 L HA -0.282 4.062 4.340 0.006 0.000 0.210 500 L C -0.548 176.340 176.870 0.029 0.000 1.081 500 L CA 1.887 56.730 54.840 0.005 0.000 0.752 500 L CB 0.740 42.789 42.059 -0.017 0.000 0.896 500 L HN -0.054 7.964 8.230 -0.016 0.202 0.433 501 N N -5.597 113.126 118.700 0.039 0.000 2.707 501 N HA -0.256 4.527 4.740 0.071 0.000 0.253 501 N C -1.841 173.717 175.510 0.080 0.000 0.998 501 N CA 0.248 53.334 53.050 0.059 0.000 0.751 501 N CB -2.138 36.373 38.487 0.041 0.000 0.920 501 N HN -0.465 7.917 8.380 0.029 0.015 0.539 502 P HA -0.007 4.477 4.420 0.107 0.000 0.307 502 P C -1.137 176.253 177.300 0.151 0.000 1.306 502 P CA 0.140 63.329 63.100 0.149 0.000 0.742 502 P CB 1.158 32.992 31.700 0.224 0.000 1.349 503 E N -1.071 119.212 120.200 0.137 0.000 2.222 503 E HA 0.340 4.726 4.350 0.059 0.000 0.267 503 E C -1.027 175.589 176.600 0.026 0.000 0.963 503 E CA -1.293 55.151 56.400 0.073 0.000 0.837 503 E CB 2.315 32.045 29.700 0.049 0.000 1.183 503 E HN -0.078 8.372 8.360 0.151 0.000 0.403 504 R N 0.028 120.498 120.500 -0.049 0.000 2.514 504 R HA 0.841 5.254 4.340 -0.256 -0.226 0.301 504 R C -0.302 175.948 176.300 -0.084 0.000 0.962 504 R CA -1.443 54.563 56.100 -0.156 0.000 0.882 504 R CB 1.874 32.049 30.300 -0.208 0.000 1.143 504 R HN 0.212 8.466 8.270 -0.025 0.000 0.452 505 K N 3.183 123.540 120.400 -0.073 0.000 2.426 505 K HA 0.310 4.614 4.320 -0.027 0.000 0.251 505 K C -1.160 175.440 176.600 -0.001 0.000 0.941 505 K CA -1.339 54.933 56.287 -0.025 0.000 0.808 505 K CB 3.511 36.007 32.500 -0.007 0.000 1.265 505 K HN 0.307 8.493 8.250 -0.106 0.000 0.432 506 M N 2.997 122.596 119.600 -0.002 0.000 2.201 506 M HA 0.238 4.925 4.480 0.037 -0.185 0.345 506 M C -0.415 175.895 176.300 0.016 0.000 1.352 506 M CA 0.147 55.458 55.300 0.017 0.000 1.218 506 M CB -0.282 32.318 32.600 -0.000 0.000 1.512 506 M HN 0.426 8.710 8.290 -0.011 0.000 0.447 507 I N 4.851 125.454 120.570 0.056 0.000 2.389 507 I HA 0.027 4.159 4.170 -0.063 0.000 0.288 507 I C -0.654 175.471 176.117 0.014 0.000 0.999 507 I CA -0.793 60.472 61.300 -0.057 0.000 1.129 507 I CB 1.160 38.938 38.000 -0.369 0.000 1.288 507 I HN 0.855 9.177 8.210 0.187 0.000 0.444 508 N N 8.336 127.032 118.700 -0.006 0.000 2.740 508 N HA -0.300 4.443 4.740 0.004 0.000 0.248 508 N C -1.128 174.408 175.510 0.043 0.000 1.062 508 N CA 0.838 53.900 53.050 0.019 0.000 0.704 508 N CB -0.585 37.918 38.487 0.027 0.000 0.968 508 N HN 0.675 9.039 8.380 -0.027 0.000 0.547 509 D N -6.900 113.519 120.400 0.032 0.000 2.800 509 D HA -0.311 4.340 4.640 0.017 0.000 0.232 509 D C -1.452 174.870 176.300 0.037 0.000 1.137 509 D CA 1.350 55.366 54.000 0.026 0.000 0.718 509 D CB -0.513 40.296 40.800 0.016 0.000 1.084 509 D HN 0.390 8.767 8.370 0.022 0.006 0.432 510 K N -3.937 116.506 120.400 0.073 0.000 2.536 510 K HA 0.265 4.587 4.320 0.002 0.000 0.269 510 K C -1.506 175.135 176.600 0.068 0.000 0.965 510 K CA -1.390 54.930 56.287 0.055 0.000 0.860 510 K CB 2.687 35.233 32.500 0.078 0.000 1.423 510 K HN -0.810 7.383 8.250 0.094 0.113 0.438 511 M N -0.824 118.724 119.600 -0.086 0.000 2.180 511 M HA 0.403 4.997 4.480 -0.068 -0.155 0.358 511 M C -0.985 175.113 176.300 -0.338 0.000 1.233 511 M CA 0.391 55.596 55.300 -0.157 0.000 1.114 511 M CB 0.567 33.037 32.600 -0.215 0.000 1.594 511 M HN 0.243 8.462 8.290 -0.119 0.000 0.467 512 H N 1.685 120.608 119.070 -0.244 0.000 2.834 512 H HA 0.365 4.843 4.556 -0.130 0.000 0.369 512 H C -1.038 174.089 175.328 -0.336 0.000 1.174 512 H CA -0.316 55.617 56.048 -0.193 0.000 1.165 512 H CB 4.499 34.234 29.762 -0.046 0.000 1.820 512 H HN 0.332 8.585 8.280 -0.044 0.000 0.558 513 F N 0.992 121.024 119.950 0.137 0.000 2.436 513 F HA 0.669 5.431 4.527 0.070 -0.193 0.340 513 F C -0.753 175.101 175.800 0.090 0.000 1.113 513 F CA -1.074 56.977 58.000 0.086 0.000 1.022 513 F CB 2.259 41.294 39.000 0.059 0.000 1.128 513 F HN 0.973 9.376 8.300 0.384 0.127 0.466 514 S N 0.952 116.784 115.700 0.220 0.000 2.548 514 S HA 0.421 4.982 4.470 0.152 0.000 0.286 514 S C -1.936 172.738 174.600 0.125 0.000 1.098 514 S CA -1.310 56.977 58.200 0.145 0.000 0.930 514 S CB 3.236 66.487 63.200 0.086 0.000 1.070 514 S HN 0.290 8.720 8.310 0.200 0.000 0.480 515 L N 1.804 123.085 121.223 0.097 0.000 2.408 515 L HA 0.393 4.778 4.340 0.075 0.000 0.268 515 L C -0.546 176.355 176.870 0.051 0.000 0.986 515 L CA -0.529 54.355 54.840 0.075 0.000 0.820 515 L CB 4.062 46.165 42.059 0.073 0.000 1.303 515 L HN -0.295 7.990 8.230 0.093 0.000 0.411 516 K N 1.621 122.046 120.400 0.040 0.000 2.579 516 K HA 0.283 4.619 4.320 0.027 0.000 0.225 516 K C -0.516 176.098 176.600 0.023 0.000 0.992 516 K CA -1.390 54.914 56.287 0.029 0.000 1.018 516 K CB -0.359 32.156 32.500 0.025 0.000 1.249 516 K HN 0.331 8.607 8.250 0.043 0.000 0.489 517 E N 0.000 120.211 120.200 0.019 0.000 2.725 517 E HA 0.000 4.359 4.350 0.015 0.000 0.291 517 E CA 0.000 56.408 56.400 0.014 0.000 0.976 517 E CB 0.000 29.706 29.700 0.009 0.000 0.812 517 E HN 0.000 8.372 8.360 0.019 0.000 0.440