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 1wxl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHMPKRATTA FMLWLNDTRE SIKRENPGIK VTEIAKKGGE MWKELKDKSK DATA SEQUENCE WEDAAAKDKQ RYHDEMRNYK PEA 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 2 S HA 0.000 4.464 4.470 -0.010 0.000 0.000 2 S C 0.000 174.720 174.600 0.200 0.000 0.000 2 S CA 0.000 58.262 58.200 0.104 0.000 0.000 2 S CB 0.000 63.330 63.200 0.216 0.000 0.000 3 H N -0.204 118.861 119.070 -0.008 0.000 4.512 3 H HA -0.258 4.207 4.556 -0.150 0.000 0.252 3 H C -1.442 173.832 175.328 -0.091 0.000 0.544 3 H CA 0.308 56.307 56.048 -0.082 0.000 0.682 3 H CB -0.407 29.313 29.762 -0.070 0.000 0.983 3 H HN 0.256 8.375 8.280 -0.269 0.000 0.303 4 M N -1.603 117.983 119.600 -0.024 0.000 1.418 4 M HA 0.074 4.552 4.480 -0.004 0.000 0.178 4 M C -2.604 173.647 176.300 -0.081 0.000 0.893 4 M CA 0.947 56.222 55.300 -0.040 0.000 0.713 4 M CB -0.141 32.434 32.600 -0.042 0.000 1.690 4 M HN 0.124 8.361 8.290 -0.090 0.000 0.655 5 P HA -0.005 4.298 4.420 -0.196 0.000 0.265 5 P C -0.879 176.361 177.300 -0.099 0.000 1.222 5 P CA 0.227 63.206 63.100 -0.202 0.000 0.767 5 P CB -0.385 31.127 31.700 -0.313 0.000 0.801 6 K N 4.221 124.654 120.400 0.055 0.000 3.029 6 K HA -0.047 4.317 4.320 0.073 0.000 0.347 6 K C 0.132 176.890 176.600 0.263 0.000 0.994 6 K CA 0.395 56.781 56.287 0.165 0.000 1.278 6 K CB 0.779 33.415 32.500 0.226 0.000 1.270 6 K HN -0.120 8.181 8.250 0.084 0.000 0.550 7 R N -1.884 118.798 120.500 0.304 0.000 2.517 7 R HA 0.088 4.656 4.340 0.381 0.000 0.434 7 R C -1.523 174.828 176.300 0.085 0.000 0.884 7 R CA -0.866 55.389 56.100 0.258 0.000 1.090 7 R CB 0.135 30.517 30.300 0.136 0.000 1.601 7 R HN 0.262 8.659 8.270 0.211 0.000 0.579 8 A N -3.146 119.552 122.820 -0.203 0.000 2.638 8 A HA -0.203 3.477 4.320 -1.066 0.000 0.678 8 A C -2.227 175.195 177.584 -0.270 0.000 0.294 8 A CA 0.372 52.105 52.037 -0.506 0.000 0.107 8 A CB -0.584 18.248 19.000 -0.280 0.000 3.927 8 A HN -0.071 8.009 8.150 -0.117 0.000 0.544 9 T N 1.028 115.435 114.554 -0.245 0.000 2.856 9 T HA 0.278 4.559 4.350 -0.115 0.000 0.283 9 T C -0.402 174.258 174.700 -0.068 0.000 1.008 9 T CA -2.043 59.975 62.100 -0.138 0.000 0.997 9 T CB 2.082 70.865 68.868 -0.142 0.000 0.992 9 T HN 0.072 8.133 8.240 -0.298 0.000 0.454 10 T N 2.356 116.891 114.554 -0.032 0.000 2.900 10 T HA -0.051 4.318 4.350 0.031 0.000 0.307 10 T C 0.943 175.673 174.700 0.049 0.000 1.065 10 T CA -0.378 61.736 62.100 0.022 0.000 1.105 10 T CB 1.166 70.060 68.868 0.043 0.000 0.979 10 T HN 0.190 8.403 8.240 -0.045 0.000 0.544 11 A N 5.562 128.461 122.820 0.133 0.000 1.903 11 A HA -0.352 4.162 4.320 0.323 0.000 0.219 11 A C 2.205 179.642 177.584 -0.243 0.000 1.191 11 A CA 3.215 55.405 52.037 0.256 0.000 0.638 11 A CB -0.400 18.944 19.000 0.574 0.000 0.823 11 A HN 0.755 8.992 8.150 0.145 0.000 0.451 12 F N -3.011 116.589 119.950 -0.585 0.000 2.234 12 F HA -0.183 2.942 4.527 -2.336 0.000 0.299 12 F C 1.553 177.172 175.800 -0.302 0.000 1.087 12 F CA 1.616 59.028 58.000 -0.981 0.000 1.340 12 F CB -0.110 38.566 39.000 -0.541 0.000 1.031 12 F HN 0.045 8.377 8.300 0.051 -0.001 0.500 13 M N -0.530 118.986 119.600 -0.139 0.000 2.155 13 M HA -0.215 4.084 4.480 -0.301 0.000 0.258 13 M C 1.997 178.250 176.300 -0.078 0.000 1.092 13 M CA 2.792 57.990 55.300 -0.170 0.000 1.153 13 M CB 0.087 32.613 32.600 -0.124 0.000 1.316 13 M HN -0.352 7.746 8.290 -0.057 0.157 0.431 14 L N -2.564 118.655 121.223 -0.007 0.000 2.137 14 L HA -0.348 3.974 4.340 -0.031 0.000 0.213 14 L C 1.838 178.839 176.870 0.218 0.000 1.085 14 L CA 3.791 58.656 54.840 0.041 0.000 0.760 14 L CB -1.142 40.929 42.059 0.019 0.000 0.893 14 L HN 0.354 8.475 8.230 -0.014 0.101 0.434 15 W N 0.040 121.414 121.300 0.124 0.000 2.481 15 W HA -0.201 5.049 4.660 0.983 0.000 0.293 15 W C 0.919 177.516 176.519 0.130 0.000 1.201 15 W CA 2.804 60.392 57.345 0.404 0.000 1.328 15 W CB 0.371 30.058 29.460 0.379 0.000 1.112 15 W HN -0.599 7.744 8.180 0.310 0.024 0.546 16 L N 0.316 121.327 121.223 -0.354 0.000 2.353 16 L HA -0.379 2.779 4.340 -1.971 0.000 0.220 16 L C 2.079 178.627 176.870 -0.537 0.000 1.133 16 L CA 2.226 56.491 54.840 -0.958 0.000 0.798 16 L CB -0.490 41.202 42.059 -0.612 0.000 0.922 16 L HN -0.337 7.833 8.230 0.191 0.175 0.445 17 N N -0.125 118.407 118.700 -0.280 0.000 2.109 17 N HA -0.272 4.354 4.740 -0.190 0.000 0.188 17 N C 1.730 177.156 175.510 -0.140 0.000 1.034 17 N CA 3.383 56.328 53.050 -0.175 0.000 0.846 17 N CB -0.198 38.231 38.487 -0.097 0.000 1.010 17 N HN 0.336 8.518 8.380 -0.173 0.095 0.425 18 D N -2.116 118.257 120.400 -0.044 0.000 2.269 18 D HA -0.078 4.707 4.640 0.017 -0.134 0.208 18 D C 1.428 177.676 176.300 -0.086 0.000 0.963 18 D CA 2.377 56.409 54.000 0.054 0.000 0.864 18 D CB 0.491 41.527 40.800 0.393 0.000 0.936 18 D HN -0.612 7.769 8.370 0.018 0.000 0.505 19 T N -0.641 113.694 114.554 -0.366 0.000 3.015 19 T HA 0.183 4.358 4.350 -0.292 0.000 0.250 19 T C 0.579 175.012 174.700 -0.445 0.000 1.057 19 T CA 1.237 63.032 62.100 -0.508 0.000 1.066 19 T CB 0.782 69.024 68.868 -1.043 0.000 0.959 19 T HN 0.079 7.798 8.240 -0.502 0.220 0.488 20 R N 1.687 121.917 120.500 -0.450 0.000 2.117 20 R HA -0.393 3.659 4.340 -0.336 0.086 0.243 20 R C 1.471 177.654 176.300 -0.195 0.000 1.143 20 R CA 3.798 59.708 56.100 -0.316 0.000 0.968 20 R CB -0.507 29.631 30.300 -0.269 0.000 0.863 20 R HN 0.488 8.243 8.270 -0.476 0.230 0.444 21 E N -1.757 118.344 120.200 -0.164 0.000 2.106 21 E HA -0.261 4.036 4.350 -0.090 0.000 0.192 21 E C 2.217 178.762 176.600 -0.090 0.000 0.984 21 E CA 2.885 59.223 56.400 -0.103 0.000 0.806 21 E CB -0.939 28.716 29.700 -0.075 0.000 0.750 21 E HN -0.493 7.744 8.360 -0.186 0.012 0.458 22 S N 0.546 116.177 115.700 -0.114 0.000 2.453 22 S HA -0.182 4.255 4.470 -0.055 0.000 0.231 22 S C 2.094 176.653 174.600 -0.070 0.000 1.005 22 S CA 3.247 61.396 58.200 -0.083 0.000 0.949 22 S CB -0.533 62.611 63.200 -0.094 0.000 0.774 22 S HN -0.230 7.853 8.310 -0.153 0.136 0.510 23 I N 1.971 122.484 120.570 -0.096 0.000 2.277 23 I HA -0.384 3.769 4.170 -0.029 0.000 0.243 23 I C 1.436 177.529 176.117 -0.040 0.000 1.094 23 I CA 3.258 64.522 61.300 -0.059 0.000 1.393 23 I CB -0.455 37.498 38.000 -0.079 0.000 1.078 23 I HN 0.364 8.319 8.210 -0.140 0.171 0.417 24 K N -0.391 119.978 120.400 -0.052 0.000 2.211 24 K HA -0.251 4.157 4.320 -0.030 -0.105 0.203 24 K C 2.159 178.744 176.600 -0.027 0.000 1.050 24 K CA 2.797 59.062 56.287 -0.037 0.000 0.945 24 K CB -0.346 32.128 32.500 -0.043 0.000 0.732 24 K HN -0.486 7.720 8.250 -0.073 0.000 0.451 25 R N -2.356 118.127 120.500 -0.029 0.000 2.073 25 R HA -0.236 4.094 4.340 -0.017 0.000 0.229 25 R C 2.615 178.909 176.300 -0.011 0.000 1.120 25 R CA 2.951 59.039 56.100 -0.019 0.000 0.967 25 R CB 0.010 30.298 30.300 -0.020 0.000 0.862 25 R HN -0.652 7.573 8.270 -0.039 0.022 0.436 26 E N -3.909 116.284 120.200 -0.011 0.000 2.338 26 E HA -0.201 4.150 4.350 0.002 0.000 0.197 26 E C 0.132 176.733 176.600 0.002 0.000 1.007 26 E CA 1.538 57.938 56.400 -0.000 0.000 0.849 26 E CB 0.289 29.993 29.700 0.007 0.000 0.774 26 E HN -0.506 7.764 8.360 -0.018 0.080 0.506 27 N N -3.077 115.621 118.700 -0.003 0.000 2.824 27 N HA 0.315 5.056 4.740 0.001 0.000 0.224 27 N C -2.838 172.668 175.510 -0.007 0.000 1.418 27 N CA -1.052 51.997 53.050 -0.001 0.000 0.743 27 N CB 1.203 39.692 38.487 0.004 0.000 1.395 27 N HN -0.612 7.638 8.380 -0.009 0.125 0.548 28 P HA 0.102 4.609 4.420 -0.013 -0.095 0.246 28 P C -0.723 176.573 177.300 -0.008 0.000 1.675 28 P CA 0.651 63.746 63.100 -0.009 0.000 0.908 28 P CB -1.644 30.051 31.700 -0.008 0.000 1.890 29 G N -1.328 107.468 108.800 -0.007 0.000 4.406 29 G HA2 0.069 4.024 3.960 -0.007 0.000 0.212 29 G HA3 0.069 4.026 3.960 -0.004 0.000 0.212 29 G C -0.307 174.589 174.900 -0.005 0.000 0.941 29 G CA 0.209 45.306 45.100 -0.006 0.000 0.821 29 G HN 0.093 8.277 8.290 -0.008 0.102 0.429 30 I N -2.720 117.846 120.570 -0.007 0.000 3.579 30 I HA 0.177 4.346 4.170 -0.001 0.000 0.193 30 I C -1.770 174.341 176.117 -0.009 0.000 1.486 30 I CA -0.628 60.669 61.300 -0.005 0.000 0.696 30 I CB 0.861 38.859 38.000 -0.004 0.000 1.866 30 I HN -0.631 7.574 8.210 -0.009 0.000 0.928 31 K N -2.961 117.433 120.400 -0.010 0.000 2.527 31 K HA 0.103 4.413 4.320 -0.017 0.000 0.260 31 K C -0.325 176.262 176.600 -0.021 0.000 0.937 31 K CA -1.169 55.110 56.287 -0.014 0.000 0.826 31 K CB 3.511 36.006 32.500 -0.008 0.000 1.359 31 K HN -0.067 8.178 8.250 -0.008 0.000 0.434 32 V N 2.572 122.469 119.914 -0.028 0.000 2.353 32 V HA -0.424 3.666 4.120 -0.050 0.000 0.260 32 V C 0.087 176.157 176.094 -0.040 0.000 1.091 32 V CA 3.312 65.588 62.300 -0.040 0.000 1.088 32 V CB -0.460 31.340 31.823 -0.038 0.000 0.672 32 V HN 0.466 8.641 8.190 -0.025 0.000 0.455 33 T N -5.093 109.447 114.554 -0.023 0.000 3.054 33 T HA -0.167 4.170 4.350 -0.021 0.000 0.259 33 T C 1.669 176.371 174.700 0.003 0.000 1.092 33 T CA 3.017 65.110 62.100 -0.012 0.000 1.121 33 T CB -0.373 68.494 68.868 -0.002 0.000 0.912 33 T HN -0.318 7.877 8.240 -0.018 0.034 0.489 34 E N 2.864 123.066 120.200 0.003 0.000 2.152 34 E HA -0.235 4.134 4.350 0.031 0.000 0.192 34 E C 1.775 178.388 176.600 0.022 0.000 0.983 34 E CA 2.816 59.227 56.400 0.018 0.000 0.818 34 E CB -0.213 29.494 29.700 0.012 0.000 0.758 34 E HN 0.223 8.403 8.360 -0.006 0.177 0.467 35 I N -0.607 119.957 120.570 -0.010 0.000 2.226 35 I HA -0.579 3.580 4.170 -0.017 0.000 0.245 35 I C 1.414 177.518 176.117 -0.022 0.000 1.100 35 I CA 4.207 65.487 61.300 -0.034 0.000 1.374 35 I CB -0.097 37.851 38.000 -0.087 0.000 1.057 35 I HN -0.479 7.703 8.210 -0.023 0.015 0.413 36 A N -3.737 119.058 122.820 -0.041 0.000 2.015 36 A HA -0.310 3.893 4.320 -0.194 0.000 0.219 36 A C 2.130 179.804 177.584 0.150 0.000 1.163 36 A CA 2.756 54.758 52.037 -0.059 0.000 0.646 36 A CB -0.524 18.421 19.000 -0.092 0.000 0.806 36 A HN -0.413 7.711 8.150 -0.045 0.000 0.448 37 K N -1.810 118.677 120.400 0.145 0.000 2.121 37 K HA -0.026 4.442 4.320 0.246 0.000 0.203 37 K C 2.196 178.921 176.600 0.209 0.000 1.041 37 K CA 1.850 58.250 56.287 0.187 0.000 0.969 37 K CB 0.249 32.816 32.500 0.111 0.000 0.799 37 K HN -0.578 7.578 8.250 0.085 0.144 0.456 38 K N -0.651 119.845 120.400 0.161 0.000 2.515 38 K HA -0.114 4.528 4.320 0.145 -0.235 0.196 38 K C 2.243 178.997 176.600 0.256 0.000 1.038 38 K CA 1.884 58.268 56.287 0.161 0.000 0.967 38 K CB -0.780 31.781 32.500 0.103 0.000 0.780 38 K HN 0.245 8.458 8.250 0.119 0.109 0.483 39 G N -1.439 107.585 108.800 0.373 0.000 2.441 39 G HA2 0.074 4.409 3.960 0.624 0.000 0.212 39 G HA3 0.074 4.553 3.960 0.733 -0.079 0.212 39 G C 0.676 176.127 174.900 0.918 0.000 1.164 39 G CA 1.112 46.647 45.100 0.725 0.000 0.811 39 G HN -0.465 7.943 8.290 0.317 0.072 0.535 40 G N 1.928 111.203 108.800 0.792 0.000 2.440 40 G HA2 -0.399 3.661 3.960 0.166 0.000 0.218 40 G HA3 -0.399 3.668 3.960 0.178 0.000 0.218 40 G C 1.035 176.025 174.900 0.150 0.000 1.154 40 G CA 1.971 47.277 45.100 0.343 0.000 0.767 40 G HN -0.528 8.223 8.290 0.768 0.000 0.552 41 E N 1.104 121.408 120.200 0.173 0.000 2.058 41 E HA -0.456 3.914 4.350 0.033 0.000 0.194 41 E C 2.440 179.082 176.600 0.069 0.000 0.997 41 E CA 2.971 59.423 56.400 0.087 0.000 0.801 41 E CB -0.466 29.290 29.700 0.093 0.000 0.746 41 E HN -0.433 8.061 8.360 0.235 0.008 0.450 42 M N -3.010 116.684 119.600 0.156 0.000 2.236 42 M HA -0.087 4.431 4.480 0.062 0.000 0.266 42 M C 1.303 177.624 176.300 0.036 0.000 1.070 42 M CA 2.264 57.644 55.300 0.133 0.000 1.137 42 M CB 0.153 32.907 32.600 0.256 0.000 1.378 42 M HN -0.889 7.473 8.290 0.247 0.075 0.426 43 W N 1.294 122.434 121.300 -0.268 0.000 2.354 43 W HA -0.364 3.775 4.660 -0.869 0.000 0.315 43 W C 1.018 177.228 176.519 -0.516 0.000 1.206 43 W CA 2.944 59.815 57.345 -0.790 0.000 1.290 43 W CB 0.227 28.738 29.460 -1.581 0.000 1.152 43 W HN 0.417 8.545 8.180 0.231 0.190 0.489 44 K N -3.650 116.488 120.400 -0.438 0.000 2.077 44 K HA -0.403 3.556 4.320 -0.601 0.000 0.213 44 K C 1.803 178.134 176.600 -0.449 0.000 1.051 44 K CA 2.743 58.755 56.287 -0.458 0.000 0.929 44 K CB -0.694 31.677 32.500 -0.215 0.000 0.715 44 K HN 0.034 8.092 8.250 -0.134 0.111 0.451 45 E N -2.722 117.290 120.200 -0.314 0.000 2.462 45 E HA 0.049 4.240 4.350 -0.265 0.000 0.255 45 E C -1.266 175.176 176.600 -0.263 0.000 1.311 45 E CA -1.061 55.188 56.400 -0.250 0.000 1.629 45 E CB -2.014 27.597 29.700 -0.148 0.000 1.510 45 E HN -0.481 7.731 8.360 -0.242 0.003 0.438 46 L N 0.406 121.381 121.223 -0.413 0.000 2.307 46 L HA 0.342 4.540 4.340 -0.236 0.000 0.284 46 L C -0.119 176.547 176.870 -0.340 0.000 1.023 46 L CA -0.775 53.840 54.840 -0.375 0.000 0.810 46 L CB 1.665 43.400 42.059 -0.540 0.000 1.231 46 L HN -0.096 7.711 8.230 -0.580 0.075 0.423 47 K N 4.840 125.109 120.400 -0.219 0.000 2.444 47 K HA -0.105 4.112 4.320 -0.173 0.000 0.193 47 K C 0.308 176.824 176.600 -0.141 0.000 1.024 47 K CA 2.477 58.667 56.287 -0.162 0.000 1.077 47 K CB 0.124 32.563 32.500 -0.103 0.000 0.833 47 K HN 0.626 8.768 8.250 -0.179 0.000 0.517 48 D N -2.712 117.561 120.400 -0.211 0.000 2.369 48 D HA 0.027 4.631 4.640 -0.060 0.000 0.211 48 D C 0.561 176.755 176.300 -0.175 0.000 1.077 48 D CA 1.809 55.670 54.000 -0.232 0.000 0.842 48 D CB -0.046 40.438 40.800 -0.527 0.000 0.947 48 D HN 0.001 8.134 8.370 -0.264 0.079 0.509 49 K N -0.287 119.937 120.400 -0.295 0.000 2.243 49 K HA -0.213 4.006 4.320 -0.169 0.000 0.201 49 K C 1.387 177.893 176.600 -0.157 0.000 1.051 49 K CA 2.836 58.875 56.287 -0.413 0.000 0.970 49 K CB 0.025 31.840 32.500 -1.141 0.000 0.755 49 K HN -0.736 7.107 8.250 -0.359 0.192 0.465 50 S N -1.865 113.765 115.700 -0.117 0.000 2.406 50 S HA -0.194 4.239 4.470 -0.061 0.000 0.228 50 S C 0.325 174.966 174.600 0.068 0.000 1.020 50 S CA 2.448 60.623 58.200 -0.040 0.000 0.965 50 S CB -0.159 63.009 63.200 -0.054 0.000 0.798 50 S HN 0.144 8.338 8.310 -0.150 0.026 0.488 51 K N -4.632 115.862 120.400 0.155 0.000 2.361 51 K HA 0.002 4.420 4.320 0.163 0.000 0.194 51 K C -0.087 176.763 176.600 0.417 0.000 1.032 51 K CA 1.205 57.646 56.287 0.256 0.000 1.048 51 K CB -0.052 32.616 32.500 0.281 0.000 0.842 51 K HN -0.181 8.022 8.250 0.121 0.119 0.526 52 W N -2.346 119.023 121.300 0.114 0.000 2.777 52 W HA 0.162 4.926 4.660 0.173 0.000 0.260 52 W C 1.999 178.670 176.519 0.254 0.000 1.194 52 W CA 0.324 57.798 57.345 0.216 0.000 1.447 52 W CB 1.070 30.753 29.460 0.370 0.000 1.009 52 W HN -0.210 8.053 8.180 0.476 0.202 0.613 53 E N 1.463 121.949 120.200 0.476 0.000 2.273 53 E HA -0.429 4.271 4.350 0.583 0.000 0.198 53 E C 1.688 178.423 176.600 0.225 0.000 1.002 53 E CA 2.823 59.459 56.400 0.394 0.000 0.828 53 E CB -1.557 28.273 29.700 0.216 0.000 0.747 53 E HN 0.325 8.766 8.360 0.374 0.144 0.491 54 D N -0.927 119.576 120.400 0.171 0.000 2.289 54 D HA -0.079 4.610 4.640 0.082 0.000 0.207 54 D C 1.240 177.579 176.300 0.065 0.000 0.966 54 D CA 2.018 56.076 54.000 0.096 0.000 0.868 54 D CB -0.118 40.726 40.800 0.073 0.000 0.943 54 D HN -0.001 8.438 8.370 0.200 0.051 0.514 55 A N 0.329 123.190 122.820 0.068 0.000 1.902 55 A HA -0.301 3.999 4.320 -0.034 0.000 0.217 55 A C 1.642 179.221 177.584 -0.007 0.000 1.181 55 A CA 3.187 55.218 52.037 -0.009 0.000 0.623 55 A CB -0.668 18.282 19.000 -0.083 0.000 0.818 55 A HN 0.265 8.313 8.150 0.128 0.178 0.443 56 A N -1.574 121.275 122.820 0.049 0.000 1.877 56 A HA -0.127 4.354 4.320 -0.031 -0.180 0.216 56 A C 2.014 179.598 177.584 -0.001 0.000 1.186 56 A CA 2.811 54.862 52.037 0.023 0.000 0.620 56 A CB -0.475 18.581 19.000 0.093 0.000 0.822 56 A HN -0.503 7.721 8.150 0.122 -0.001 0.443 57 A N -3.023 119.813 122.820 0.026 0.000 2.014 57 A HA -0.186 4.125 4.320 -0.015 0.000 0.218 57 A C 1.872 179.445 177.584 -0.019 0.000 1.163 57 A CA 2.661 54.699 52.037 0.002 0.000 0.652 57 A CB -0.398 18.616 19.000 0.022 0.000 0.808 57 A HN -0.493 7.693 8.150 0.060 0.000 0.449 58 K N -2.428 117.969 120.400 -0.004 0.000 2.116 58 K HA -0.208 4.116 4.320 0.006 0.000 0.203 58 K C 1.718 178.319 176.600 0.002 0.000 1.052 58 K CA 2.920 59.209 56.287 0.003 0.000 0.952 58 K CB -0.078 32.429 32.500 0.013 0.000 0.729 58 K HN 0.128 8.251 8.250 0.009 0.132 0.446 59 D N 0.874 121.255 120.400 -0.032 0.000 2.183 59 D HA -0.161 4.493 4.640 0.023 0.000 0.203 59 D C 1.877 178.150 176.300 -0.044 0.000 0.969 59 D CA 3.361 57.323 54.000 -0.063 0.000 0.842 59 D CB -0.386 40.285 40.800 -0.215 0.000 0.957 59 D HN 0.413 8.644 8.370 -0.041 0.115 0.484 60 K N -1.480 118.872 120.400 -0.081 0.000 2.147 60 K HA -0.303 4.166 4.320 -0.064 -0.187 0.205 60 K C 2.077 178.529 176.600 -0.247 0.000 1.049 60 K CA 2.680 58.900 56.287 -0.112 0.000 0.936 60 K CB -0.221 32.204 32.500 -0.126 0.000 0.722 60 K HN -0.342 7.758 8.250 -0.078 0.103 0.446 61 Q N 0.032 119.713 119.800 -0.199 0.000 2.134 61 Q HA -0.141 3.464 4.340 -1.224 0.000 0.195 61 Q C 2.421 178.619 176.000 0.330 0.000 0.958 61 Q CA 2.521 58.200 55.803 -0.205 0.000 0.840 61 Q CB -0.318 28.403 28.738 -0.029 0.000 0.918 61 Q HN -0.710 7.363 8.270 -0.096 0.139 0.467 62 R N 0.130 120.766 120.500 0.225 0.000 2.189 62 R HA -0.246 4.219 4.340 0.210 0.000 0.223 62 R C 1.640 178.134 176.300 0.323 0.000 1.092 62 R CA 2.800 59.049 56.100 0.248 0.000 0.989 62 R CB -0.121 30.297 30.300 0.196 0.000 0.876 62 R HN 0.036 8.278 8.270 0.136 0.109 0.457 63 Y N -3.069 117.317 120.300 0.143 0.000 2.230 63 Y HA -0.089 4.507 4.550 0.078 0.000 0.294 63 Y C 1.589 177.598 175.900 0.181 0.000 1.120 63 Y CA 2.501 60.670 58.100 0.114 0.000 1.129 63 Y CB 1.069 39.566 38.460 0.062 0.000 1.040 63 Y HN 0.060 8.458 8.280 0.417 0.132 0.519 64 H N -0.961 118.217 119.070 0.180 0.000 2.518 64 H HA -0.221 4.396 4.556 0.102 0.000 0.289 64 H C 1.371 176.747 175.328 0.080 0.000 1.051 64 H CA 2.004 58.118 56.048 0.109 0.000 1.280 64 H CB -0.906 28.913 29.762 0.094 0.000 1.380 64 H HN -0.447 8.147 8.280 0.524 0.000 0.566 65 D N -1.979 118.455 120.400 0.057 0.000 2.347 65 D HA -0.111 4.310 4.640 -0.365 0.000 0.213 65 D C 0.315 176.593 176.300 -0.037 0.000 0.985 65 D CA 2.438 56.360 54.000 -0.130 0.000 0.879 65 D CB 0.446 41.263 40.800 0.029 0.000 0.919 65 D HN -0.285 8.292 8.370 0.463 0.071 0.526 66 E N -2.825 117.376 120.200 0.002 0.000 2.564 66 E HA 0.169 4.519 4.350 0.000 0.000 0.203 66 E C 0.957 177.562 176.600 0.009 0.000 0.867 66 E CA 0.515 56.906 56.400 -0.014 0.000 1.250 66 E CB 1.849 31.510 29.700 -0.065 0.000 1.215 66 E HN -0.244 7.950 8.360 0.040 0.189 0.566 67 M N -2.899 116.667 119.600 -0.056 0.000 2.086 67 M HA -0.223 4.159 4.480 -0.164 0.000 0.261 67 M C 2.783 179.100 176.300 0.029 0.000 1.067 67 M CA 3.026 58.269 55.300 -0.094 0.000 1.116 67 M CB -0.119 32.414 32.600 -0.112 0.000 1.348 67 M HN 0.599 8.725 8.290 -0.076 0.119 0.407 68 R N -1.889 118.671 120.500 0.099 0.000 2.075 68 R HA -0.201 4.244 4.340 0.175 0.000 0.226 68 R C 1.084 177.504 176.300 0.199 0.000 1.114 68 R CA 3.141 59.331 56.100 0.150 0.000 0.972 68 R CB -0.311 30.047 30.300 0.095 0.000 0.869 68 R HN -0.653 7.568 8.270 0.085 0.101 0.437 69 N N 0.341 119.100 118.700 0.097 0.000 2.362 69 N HA 0.030 4.776 4.740 0.010 0.000 0.204 69 N C 0.317 175.861 175.510 0.056 0.000 1.166 69 N CA 0.490 53.560 53.050 0.035 0.000 0.831 69 N CB 0.251 38.715 38.487 -0.038 0.000 1.008 69 N HN -0.507 7.901 8.380 0.047 0.000 0.472 70 Y N -2.073 118.194 120.300 -0.056 0.000 2.274 70 Y HA -0.261 4.245 4.550 -0.062 0.007 0.290 70 Y C 0.618 176.487 175.900 -0.052 0.000 1.145 70 Y CA 1.329 59.394 58.100 -0.058 0.000 1.203 70 Y CB -1.006 37.417 38.460 -0.062 0.000 0.984 70 Y HN -0.884 7.502 8.280 0.511 0.201 0.533 71 K N -0.487 119.376 120.400 -0.894 0.000 1.980 71 K HA -0.110 3.716 4.320 -0.824 0.000 0.208 71 K C -0.104 176.302 176.600 -0.322 0.000 1.043 71 K CA 2.083 57.918 56.287 -0.752 0.000 0.938 71 K CB -1.708 30.383 32.500 -0.683 0.000 0.724 71 K HN -0.143 7.632 8.250 -0.766 0.016 0.438 72 P HA -0.113 4.238 4.420 -0.115 0.000 0.208 72 P C 0.035 177.277 177.300 -0.097 0.000 1.200 72 P CA 1.888 64.915 63.100 -0.123 0.000 0.924 72 P CB 0.326 31.974 31.700 -0.086 0.000 0.774 73 E N -4.615 115.540 120.200 -0.076 0.000 2.324 73 E HA 0.032 4.349 4.350 -0.055 0.000 0.279 73 E C -1.819 174.759 176.600 -0.036 0.000 1.081 73 E CA 0.472 56.840 56.400 -0.053 0.000 2.045 73 E CB 1.249 30.923 29.700 -0.044 0.000 2.820 73 E HN -0.090 8.226 8.360 -0.072 0.000 1.085 74 A N 0.000 122.798 122.820 -0.037 0.000 2.254 74 A HA 0.000 4.421 4.320 -0.029 -0.118 0.244 74 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 74 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 74 A HN 0.000 8.125 8.150 -0.041 0.000 0.486