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 2e6z_1_A DATA FIRST_RESID 413 DATA SEQUENCE GSSGSSGFQP GDNVEVCEGE LINLQGKILS VDGNKITIMP KHEDLKDMLE DATA SEQUENCE FPAQELRKY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 413 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 413 G C 0.000 174.898 174.900 -0.003 0.000 0.946 413 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 414 S N -1.054 114.644 115.700 -0.003 0.000 2.697 414 S HA 0.788 5.256 4.470 -0.003 0.000 0.289 414 S C -0.010 174.588 174.600 -0.003 0.000 1.149 414 S CA -0.448 57.751 58.200 -0.003 0.000 0.850 414 S CB 2.623 65.822 63.200 -0.003 0.000 1.151 414 S HN 0.387 8.696 8.310 -0.002 0.000 0.491 415 S N 0.161 115.859 115.700 -0.004 0.000 2.877 415 S HA 0.512 4.980 4.470 -0.003 0.000 0.230 415 S C -1.021 173.577 174.600 -0.004 0.000 0.999 415 S CA 0.435 58.632 58.200 -0.004 0.000 0.866 415 S CB 0.682 63.879 63.200 -0.006 0.000 0.819 415 S HN 0.454 8.761 8.310 -0.005 0.000 0.607 416 G N 1.144 109.941 108.800 -0.005 0.000 1.932 416 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.260 416 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.260 416 G C -1.284 173.610 174.900 -0.010 0.000 1.708 416 G CA -0.617 44.480 45.100 -0.005 0.000 0.912 416 G HN -0.539 7.747 8.290 -0.007 0.000 0.710 417 S N 1.734 117.429 115.700 -0.008 0.000 2.563 417 S HA -0.089 4.372 4.470 -0.015 0.000 0.269 417 S C -0.148 174.436 174.600 -0.025 0.000 1.364 417 S CA 0.031 58.223 58.200 -0.014 0.000 1.010 417 S CB 0.841 64.036 63.200 -0.008 0.000 0.877 417 S HN -0.118 8.190 8.310 -0.004 0.000 0.549 418 S N 1.222 116.900 115.700 -0.035 0.000 2.488 418 S HA -0.059 4.373 4.470 -0.064 0.000 0.278 418 S C 0.323 174.872 174.600 -0.086 0.000 1.259 418 S CA 0.713 58.877 58.200 -0.060 0.000 1.061 418 S CB 0.010 63.176 63.200 -0.057 0.000 0.910 418 S HN 0.067 8.359 8.310 -0.029 0.000 0.491 419 G N 4.250 112.967 108.800 -0.137 0.000 2.332 419 G HA2 0.018 3.758 3.960 -0.367 0.000 0.265 419 G HA3 0.018 3.899 3.960 -0.132 0.000 0.265 419 G C -1.754 172.996 174.900 -0.251 0.000 1.329 419 G CA -0.504 44.457 45.100 -0.231 0.000 0.949 419 G HN -0.074 8.138 8.290 -0.131 0.000 0.476 420 F N 1.010 120.959 119.950 -0.001 0.000 2.382 420 F HA 0.104 4.628 4.527 -0.005 0.000 0.331 420 F C -0.133 175.663 175.800 -0.006 0.000 1.121 420 F CA -0.005 57.993 58.000 -0.003 0.000 1.183 420 F CB 0.638 39.639 39.000 0.001 0.000 1.207 420 F HN 0.007 8.293 8.300 -0.023 0.000 0.555 421 Q N 0.800 120.724 119.800 0.206 0.000 2.365 421 Q HA 0.516 4.906 4.340 0.084 0.000 0.269 421 Q C -2.106 173.939 176.000 0.076 0.000 1.061 421 Q CA -3.194 52.670 55.803 0.101 0.000 0.816 421 Q CB 0.885 29.660 28.738 0.060 0.000 1.325 421 Q HN 0.322 8.748 8.270 0.259 0.000 0.446 422 P HA -0.292 4.138 4.420 0.016 0.000 0.272 422 P C -0.302 177.005 177.300 0.012 0.000 1.240 422 P CA 0.273 63.385 63.100 0.020 0.000 0.791 422 P CB 0.296 32.003 31.700 0.011 0.000 0.978 423 G N 0.425 109.226 108.800 0.002 0.000 2.376 423 G HA2 -0.356 3.623 3.960 -0.002 0.000 0.208 423 G HA3 -0.356 3.604 3.960 0.000 0.000 0.208 423 G C -0.631 174.262 174.900 -0.012 0.000 1.032 423 G CA -0.183 44.915 45.100 -0.002 0.000 0.641 423 G HN 0.514 8.660 8.290 -0.001 0.143 0.503 424 D N 1.859 122.247 120.400 -0.019 0.000 2.368 424 D HA -0.096 4.512 4.640 -0.053 0.000 0.240 424 D C -1.621 174.639 176.300 -0.068 0.000 1.169 424 D CA 1.072 55.042 54.000 -0.049 0.000 0.906 424 D CB 1.031 41.800 40.800 -0.051 0.000 1.187 424 D HN -0.384 7.905 8.370 -0.007 0.077 0.435 425 N N -0.228 118.397 118.700 -0.125 0.000 2.422 425 N HA 0.267 5.145 4.740 -0.025 -0.152 0.266 425 N C -0.647 174.726 175.510 -0.229 0.000 1.007 425 N CA 0.169 53.148 53.050 -0.118 0.000 0.941 425 N CB 1.449 39.875 38.487 -0.102 0.000 1.115 425 N HN 0.103 8.387 8.380 -0.159 0.000 0.492 426 V N 0.669 120.586 119.914 0.006 0.000 3.158 426 V HA 0.546 4.705 4.120 0.064 0.000 0.311 426 V C -3.024 173.250 176.094 0.299 0.000 1.181 426 V CA -2.913 59.455 62.300 0.114 0.000 1.054 426 V CB 3.518 35.339 31.823 -0.003 0.000 1.085 426 V HN 0.401 8.626 8.190 0.058 0.000 0.446 427 E N -1.835 118.524 120.200 0.264 0.000 2.433 427 E HA 0.658 5.233 4.350 0.108 -0.160 0.278 427 E C -1.529 175.098 176.600 0.044 0.000 0.976 427 E CA -2.330 54.142 56.400 0.121 0.000 0.793 427 E CB 4.477 34.180 29.700 0.005 0.000 1.311 427 E HN 0.067 8.581 8.360 0.257 0.000 0.460 428 V N 2.134 122.036 119.914 -0.019 0.000 2.555 428 V HA 0.002 4.316 4.120 -0.044 -0.221 0.286 428 V C 0.260 176.322 176.094 -0.054 0.000 1.044 428 V CA 0.733 62.995 62.300 -0.063 0.000 1.026 428 V CB -0.326 31.404 31.823 -0.155 0.000 0.981 428 V HN 0.503 8.562 8.190 -0.030 0.113 0.480 429 C N 7.310 126.585 119.300 -0.041 0.000 2.513 429 C HA -0.042 4.398 4.460 -0.034 0.000 0.292 429 C C -0.155 174.812 174.990 -0.040 0.000 1.359 429 C CA 0.054 59.053 59.018 -0.032 0.000 1.778 429 C CB 0.930 28.661 27.740 -0.014 0.000 2.180 429 C HN 0.567 8.775 8.230 -0.037 0.000 0.509 430 E N -1.812 118.362 120.200 -0.044 0.000 2.392 430 E HA 0.201 4.525 4.350 -0.043 0.000 0.269 430 E C -1.480 175.083 176.600 -0.061 0.000 0.924 430 E CA -1.450 54.924 56.400 -0.043 0.000 0.784 430 E CB 2.734 32.419 29.700 -0.026 0.000 1.292 430 E HN -0.469 7.865 8.360 -0.044 0.000 0.447 431 G N 2.730 111.497 108.800 -0.056 0.000 2.409 431 G HA2 -0.182 3.749 3.960 -0.048 0.000 0.421 431 G HA3 -0.182 3.726 3.960 -0.086 0.000 0.421 431 G C -0.295 174.560 174.900 -0.075 0.000 1.259 431 G CA -0.239 44.821 45.100 -0.066 0.000 1.011 431 G HN -0.060 8.204 8.290 -0.045 0.000 0.497 432 E N -0.240 119.910 120.200 -0.083 0.000 2.170 432 E HA -0.116 4.200 4.350 -0.058 0.000 0.191 432 E C 0.854 177.393 176.600 -0.103 0.000 0.981 432 E CA 1.625 57.980 56.400 -0.075 0.000 0.830 432 E CB -0.062 29.603 29.700 -0.058 0.000 0.775 432 E HN 0.360 8.669 8.360 -0.085 0.000 0.470 433 L N -0.763 120.358 121.223 -0.171 0.000 2.672 433 L HA 0.075 4.324 4.340 -0.152 0.000 0.236 433 L C -0.444 176.315 176.870 -0.185 0.000 1.186 433 L CA -1.324 53.385 54.840 -0.220 0.000 0.977 433 L CB -1.072 40.718 42.059 -0.449 0.000 1.203 433 L HN -0.332 7.780 8.230 -0.195 0.000 0.448 434 I N -1.005 119.488 120.570 -0.128 0.000 3.094 434 I HA -0.463 3.642 4.170 -0.108 0.000 0.291 434 I C -0.043 176.023 176.117 -0.085 0.000 1.250 434 I CA 1.994 63.235 61.300 -0.099 0.000 1.401 434 I CB 0.677 38.634 38.000 -0.072 0.000 1.343 434 I HN -0.779 7.242 8.210 -0.113 0.121 0.599 435 N N -0.286 118.366 118.700 -0.079 0.000 2.725 435 N HA -0.374 4.313 4.740 -0.088 0.000 0.249 435 N C -1.503 173.963 175.510 -0.073 0.000 1.103 435 N CA 1.483 54.487 53.050 -0.078 0.000 0.707 435 N CB -1.011 37.437 38.487 -0.066 0.000 1.043 435 N HN 0.105 8.439 8.380 -0.077 0.000 0.553 436 L N -0.148 121.031 121.223 -0.073 0.000 2.294 436 L HA 0.251 4.572 4.340 -0.033 0.000 0.283 436 L C -2.119 174.744 176.870 -0.011 0.000 1.015 436 L CA -1.279 53.534 54.840 -0.046 0.000 0.831 436 L CB 1.764 43.781 42.059 -0.071 0.000 1.217 436 L HN -0.638 7.515 8.230 -0.085 0.025 0.420 437 Q N 5.389 125.190 119.800 0.002 0.000 2.193 437 Q HA 0.790 5.325 4.340 0.088 -0.143 0.246 437 Q C -0.544 175.514 176.000 0.097 0.000 0.959 437 Q CA -2.401 53.435 55.803 0.055 0.000 0.904 437 Q CB 2.642 31.386 28.738 0.010 0.000 1.238 437 Q HN 0.311 8.570 8.270 -0.019 0.000 0.469 438 G N -2.317 106.564 108.800 0.136 0.000 2.322 438 G HA2 0.134 4.150 3.960 0.094 0.000 0.295 438 G HA3 0.134 4.166 3.960 0.120 0.000 0.295 438 G C -3.132 171.825 174.900 0.095 0.000 1.369 438 G CA 0.683 45.850 45.100 0.112 0.000 0.821 438 G HN 0.255 8.655 8.290 0.184 0.000 0.536 439 K N -0.777 119.661 120.400 0.063 0.000 2.123 439 K HA 0.596 5.069 4.320 0.026 -0.138 0.259 439 K C -0.544 176.068 176.600 0.019 0.000 0.960 439 K CA -1.373 54.933 56.287 0.033 0.000 0.872 439 K CB 3.308 35.822 32.500 0.022 0.000 1.079 439 K HN -0.441 7.846 8.250 0.062 0.000 0.440 440 I N 1.114 121.685 120.570 0.003 0.000 2.428 440 I HA -0.082 4.080 4.170 -0.014 0.000 0.289 440 I C -0.206 175.904 176.117 -0.011 0.000 1.019 440 I CA 0.926 62.221 61.300 -0.009 0.000 1.351 440 I CB 0.015 38.007 38.000 -0.014 0.000 1.412 440 I HN 0.086 8.294 8.210 -0.003 0.000 0.513 441 L N 8.260 129.469 121.223 -0.023 0.000 2.262 441 L HA 0.146 4.478 4.340 -0.013 0.000 0.197 441 L C 0.208 177.069 176.870 -0.015 0.000 1.073 441 L CA 1.594 56.421 54.840 -0.021 0.000 0.800 441 L CB 1.138 43.178 42.059 -0.033 0.000 0.987 441 L HN 0.199 8.406 8.230 -0.038 0.000 0.470 442 S N -3.599 112.088 115.700 -0.021 0.000 2.671 442 S HA 0.230 4.701 4.470 0.002 0.000 0.277 442 S C -2.000 172.600 174.600 -0.000 0.000 1.165 442 S CA -0.549 57.646 58.200 -0.008 0.000 0.822 442 S CB 3.634 66.825 63.200 -0.014 0.000 1.150 442 S HN -0.231 8.057 8.310 -0.035 0.000 0.479 443 V N 1.048 120.972 119.914 0.017 0.000 2.443 443 V HA 0.129 4.269 4.120 0.032 0.000 0.293 443 V C -1.391 174.720 176.094 0.028 0.000 1.021 443 V CA -0.523 61.799 62.300 0.038 0.000 0.848 443 V CB 1.886 33.758 31.823 0.081 0.000 0.998 443 V HN 0.226 8.426 8.190 0.016 0.000 0.424 444 D N 10.182 130.595 120.400 0.022 0.000 2.505 444 D HA 0.210 4.858 4.640 0.014 0.000 0.242 444 D C 0.083 176.400 176.300 0.029 0.000 1.136 444 D CA -1.482 52.528 54.000 0.016 0.000 0.954 444 D CB -0.774 40.026 40.800 0.001 0.000 1.002 444 D HN 0.300 8.681 8.370 0.018 0.000 0.512 445 G N 4.101 112.923 108.800 0.036 0.000 2.692 445 G HA2 -0.584 3.401 3.960 0.040 0.000 0.339 445 G HA3 -0.584 3.395 3.960 0.030 0.000 0.339 445 G C 0.023 174.958 174.900 0.059 0.000 1.226 445 G CA 1.821 46.945 45.100 0.041 0.000 0.979 445 G HN -0.207 8.103 8.290 0.033 0.000 0.549 446 N N 3.785 122.514 118.700 0.049 0.000 2.270 446 N HA -0.069 4.715 4.740 0.072 0.000 0.181 446 N C -0.358 175.186 175.510 0.058 0.000 1.016 446 N CA 1.325 54.410 53.050 0.057 0.000 0.870 446 N CB 0.396 38.910 38.487 0.045 0.000 0.979 446 N HN 0.254 8.656 8.380 0.037 0.000 0.431 447 K N -1.706 118.719 120.400 0.042 0.000 2.118 447 K HA 0.154 4.500 4.320 0.045 0.000 0.267 447 K C -1.559 175.053 176.600 0.019 0.000 0.991 447 K CA -0.346 55.960 56.287 0.031 0.000 0.916 447 K CB 1.358 33.866 32.500 0.014 0.000 1.041 447 K HN 0.016 8.268 8.250 0.035 0.019 0.455 448 I N 2.419 122.989 120.570 -0.000 0.000 2.439 448 I HA 0.275 4.438 4.170 -0.011 0.000 0.283 448 I C -1.116 174.931 176.117 -0.117 0.000 1.023 448 I CA -2.650 58.634 61.300 -0.027 0.000 1.100 448 I CB 0.602 38.598 38.000 -0.006 0.000 1.238 448 I HN 0.911 9.008 8.210 0.009 0.119 0.445 449 T N 10.473 124.958 114.554 -0.115 0.000 2.729 449 T HA 0.227 4.530 4.350 -0.276 -0.119 0.296 449 T C -0.445 174.157 174.700 -0.164 0.000 0.928 449 T CA 0.956 62.951 62.100 -0.176 0.000 1.045 449 T CB -0.687 68.112 68.868 -0.115 0.000 0.902 449 T HN 0.069 8.398 8.240 -0.068 -0.129 0.500 450 I N 1.593 122.012 120.570 -0.251 0.000 3.466 450 I HA 0.507 4.706 4.170 -0.088 -0.082 0.311 450 I C -2.800 173.238 176.117 -0.132 0.000 1.155 450 I CA -2.160 59.053 61.300 -0.145 0.000 0.959 450 I CB 4.224 42.179 38.000 -0.074 0.000 1.332 450 I HN 0.898 8.851 8.210 -0.428 0.000 0.483 451 M N -0.651 118.930 119.600 -0.031 0.000 2.165 451 M HA 0.638 5.115 4.480 -0.005 0.000 0.283 451 M C -2.919 173.426 176.300 0.076 0.000 0.978 451 M CA -2.696 52.611 55.300 0.011 0.000 0.948 451 M CB 4.143 36.746 32.600 0.006 0.000 1.599 451 M HN 0.021 8.308 8.290 -0.005 0.000 0.450 452 P HA 0.125 4.762 4.420 0.156 -0.123 0.271 452 P C -0.487 176.885 177.300 0.120 0.000 1.218 452 P CA -0.717 62.475 63.100 0.154 0.000 0.780 452 P CB 0.717 32.538 31.700 0.202 0.000 0.901 453 K N 3.836 124.297 120.400 0.102 0.000 2.180 453 K HA 0.060 4.427 4.320 0.079 0.000 0.250 453 K C -0.961 175.696 176.600 0.094 0.000 1.135 453 K CA -0.059 56.275 56.287 0.077 0.000 1.037 453 K CB -0.914 31.611 32.500 0.042 0.000 1.624 453 K HN -0.201 8.106 8.250 0.095 0.000 0.382 454 H N 4.029 123.116 119.070 0.029 0.000 3.042 454 H HA 0.180 4.746 4.556 0.016 0.000 0.345 454 H C -0.672 174.667 175.328 0.019 0.000 1.052 454 H CA -0.393 55.668 56.048 0.021 0.000 1.311 454 H CB 2.480 32.255 29.762 0.022 0.000 1.810 454 H HN -0.421 7.963 8.280 0.173 0.000 0.505 455 E N 6.414 126.836 120.200 0.371 0.000 2.058 455 E HA -0.270 4.143 4.350 0.105 0.000 0.194 455 E C 0.709 177.334 176.600 0.042 0.000 0.997 455 E CA 2.470 58.965 56.400 0.159 0.000 0.801 455 E CB 0.127 29.910 29.700 0.138 0.000 0.746 455 E HN 0.447 9.099 8.360 0.486 0.000 0.450 456 D N -2.422 117.924 120.400 -0.091 0.000 2.149 456 D HA -0.254 4.314 4.640 -0.122 0.000 0.194 456 D C -0.262 175.946 176.300 -0.155 0.000 1.001 456 D CA 2.220 56.082 54.000 -0.230 0.000 0.849 456 D CB 0.472 40.957 40.800 -0.526 0.000 0.939 456 D HN -0.481 7.877 8.370 -0.020 0.000 0.449 457 L N -1.786 119.353 121.223 -0.139 0.000 2.290 457 L HA -0.000 4.308 4.340 -0.053 0.000 0.284 457 L C -0.679 176.190 176.870 -0.001 0.000 1.078 457 L CA 0.005 54.818 54.840 -0.045 0.000 0.815 457 L CB 0.401 42.461 42.059 0.001 0.000 1.162 457 L HN -0.038 8.074 8.230 -0.184 0.007 0.435 458 K N 0.726 121.125 120.400 -0.002 0.000 3.045 458 K HA 0.184 4.512 4.320 0.014 0.000 0.211 458 K C -1.619 174.985 176.600 0.007 0.000 1.141 458 K CA -1.005 55.286 56.287 0.006 0.000 1.036 458 K CB -0.519 31.982 32.500 0.000 0.000 0.851 458 K HN 0.256 8.500 8.250 -0.009 0.000 0.462 459 D N -0.620 119.787 120.400 0.011 0.000 2.648 459 D HA 0.144 4.785 4.640 0.001 0.000 0.244 459 D C -1.694 174.609 176.300 0.006 0.000 1.244 459 D CA -0.569 53.434 54.000 0.005 0.000 0.772 459 D CB 3.777 44.578 40.800 0.002 0.000 1.379 459 D HN -0.616 7.703 8.370 0.018 0.063 0.428 460 M N -0.938 118.654 119.600 -0.014 0.000 2.247 460 M HA 0.047 4.511 4.480 -0.026 0.000 0.326 460 M C -1.669 174.586 176.300 -0.074 0.000 1.134 460 M CA 0.233 55.508 55.300 -0.041 0.000 1.136 460 M CB 1.264 33.830 32.600 -0.057 0.000 1.454 460 M HN 0.054 8.334 8.290 -0.017 0.000 0.467 461 L N -0.711 120.409 121.223 -0.172 0.000 2.327 461 L HA 0.546 4.784 4.340 -0.169 0.000 0.258 461 L C -2.017 174.437 176.870 -0.692 0.000 1.024 461 L CA -0.826 53.825 54.840 -0.315 0.000 0.825 461 L CB 4.560 46.540 42.059 -0.131 0.000 1.386 461 L HN 0.544 8.660 8.230 -0.190 0.000 0.417 462 E N 0.837 120.631 120.200 -0.676 0.000 2.218 462 E HA 0.502 4.608 4.350 -0.661 -0.153 0.263 462 E C -1.356 174.964 176.600 -0.466 0.000 0.879 462 E CA -1.204 54.846 56.400 -0.584 0.000 0.762 462 E CB 2.158 31.725 29.700 -0.221 0.000 1.166 462 E HN 0.061 8.184 8.360 -0.395 0.000 0.415 463 F N 4.229 124.180 119.950 0.001 0.000 2.577 463 F HA 0.498 5.026 4.527 0.002 0.000 0.318 463 F C -2.220 173.579 175.800 -0.001 0.000 1.065 463 F CA -3.646 54.354 58.000 -0.001 0.000 0.929 463 F CB 2.560 41.557 39.000 -0.005 0.000 1.237 463 F HN 0.567 8.584 8.300 -0.472 0.000 0.468 464 P HA 0.165 4.785 4.420 0.084 -0.149 0.271 464 P C 0.195 177.549 177.300 0.089 0.000 1.216 464 P CA -0.701 62.463 63.100 0.107 0.000 0.776 464 P CB 0.495 32.246 31.700 0.085 0.000 0.881 465 A N 2.860 125.721 122.820 0.069 0.000 2.042 465 A HA -0.462 3.855 4.320 -0.005 0.000 0.222 465 A C 0.950 178.551 177.584 0.028 0.000 1.167 465 A CA 3.162 55.224 52.037 0.042 0.000 0.649 465 A CB -0.388 18.676 19.000 0.107 0.000 0.809 465 A HN 0.278 8.473 8.150 0.074 0.000 0.457 466 Q N -3.066 116.762 119.800 0.046 0.000 2.119 466 Q HA -0.278 4.083 4.340 0.035 0.000 0.201 466 Q C 1.785 177.796 176.000 0.019 0.000 0.972 466 Q CA 2.607 58.430 55.803 0.034 0.000 0.847 466 Q CB -0.216 28.543 28.738 0.036 0.000 0.903 466 Q HN 0.286 8.553 8.270 0.057 0.037 0.433 467 E N -1.811 118.405 120.200 0.028 0.000 2.107 467 E HA -0.176 4.164 4.350 -0.017 0.000 0.191 467 E C 0.210 176.808 176.600 -0.002 0.000 0.982 467 E CA 2.036 58.438 56.400 0.003 0.000 0.809 467 E CB 0.852 30.555 29.700 0.005 0.000 0.756 467 E HN -0.432 7.853 8.360 0.050 0.105 0.459 468 L N -3.230 118.010 121.223 0.027 0.000 2.334 468 L HA -0.009 4.346 4.340 0.025 0.000 0.277 468 L C -0.248 176.593 176.870 -0.049 0.000 1.075 468 L CA -0.090 54.758 54.840 0.013 0.000 0.804 468 L CB 0.926 43.009 42.059 0.039 0.000 1.174 468 L HN -0.609 7.647 8.230 0.044 0.000 0.438 469 R N 0.610 121.089 120.500 -0.034 0.000 2.604 469 R HA 0.375 4.650 4.340 -0.108 0.000 0.281 469 R C -1.347 174.943 176.300 -0.017 0.000 1.020 469 R CA -1.811 54.262 56.100 -0.045 0.000 0.899 469 R CB 4.548 34.850 30.300 0.003 0.000 1.205 469 R HN 0.543 8.817 8.270 0.006 0.000 0.450 470 K N 4.404 124.759 120.400 -0.075 0.000 2.349 470 K HA 0.068 4.324 4.320 -0.107 0.000 0.288 470 K C -0.978 175.634 176.600 0.020 0.000 1.058 470 K CA 0.115 56.357 56.287 -0.075 0.000 0.953 470 K CB -0.417 32.023 32.500 -0.100 0.000 0.997 470 K HN 0.313 8.494 8.250 -0.115 0.000 0.477 471 Y N 0.000 120.287 120.300 -0.022 0.000 0.000 471 Y HA 0.000 4.546 4.550 -0.007 0.000 0.000 471 Y CA 0.000 58.093 58.100 -0.011 0.000 0.000 471 Y CB 0.000 38.451 38.460 -0.014 0.000 0.000 471 Y HN 0.000 8.121 8.280 -0.265 0.000 0.000