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 1fyb_4_A DATA FIRST_RESID 1 DATA SEQUENCE DRIcTNccAG TKGcKYFSDD GTFVcEGESD PRNPKAcTLN cDPRIAYGVc DATA SEQUENCE PRSEEKKNDR IcTNccAGTK GcKYFSDDGT FVcEGESDPR NPKAcPRNcD DATA SEQUENCE PRIAYGIcPL A 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 1 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 R N 1.258 121.758 120.500 0.000 0.000 2.073 2 R HA -0.144 4.197 4.340 0.001 0.000 0.234 2 R C -0.491 175.811 176.300 0.003 0.000 1.134 2 R CA 1.710 57.812 56.100 0.003 0.000 0.952 2 R CB -0.287 30.017 30.300 0.007 0.000 0.850 2 R HN -0.169 8.102 8.270 0.002 0.000 0.433 3 I N -0.637 119.936 120.570 0.004 0.000 2.683 3 I HA -0.152 4.023 4.170 0.010 0.000 0.286 3 I C -1.221 174.893 176.117 -0.006 0.000 1.175 3 I CA 0.279 61.582 61.300 0.005 0.000 1.429 3 I CB 0.605 38.611 38.000 0.010 0.000 1.371 3 I HN -0.394 7.819 8.210 0.006 0.000 0.569 4 c N 7.510 126.106 118.600 -0.006 0.000 3.158 4 c HA 0.390 4.946 4.570 -0.024 0.000 0.228 4 c C -1.401 172.676 174.090 -0.023 0.000 2.110 4 c CA -1.734 54.585 56.329 -0.017 0.000 1.407 4 c CB -1.201 41.301 42.510 -0.013 0.000 2.635 4 c HN 0.329 8.559 8.230 0.000 0.000 0.509 5 T N -1.774 112.765 114.554 -0.024 0.000 2.849 5 T HA -0.020 4.316 4.350 -0.025 0.000 0.276 5 T C -1.277 173.371 174.700 -0.088 0.000 0.971 5 T CA -1.260 60.820 62.100 -0.034 0.000 0.949 5 T CB 1.720 70.589 68.868 0.002 0.000 1.093 5 T HN -0.634 7.594 8.240 -0.020 0.000 0.545 6 N N -2.660 115.957 118.700 -0.138 0.000 3.449 6 N HA 0.006 4.595 4.740 -0.251 0.000 0.312 6 N C -0.459 174.757 175.510 -0.491 0.000 1.582 6 N CA -0.622 52.281 53.050 -0.245 0.000 0.850 6 N CB 0.558 38.947 38.487 -0.163 0.000 1.822 6 N HN -0.333 7.984 8.380 -0.105 0.000 0.577 7 c N -0.955 117.309 118.600 -0.559 0.000 2.485 7 c HA 0.196 3.502 4.570 -2.108 0.000 0.277 7 c C 1.703 175.611 174.090 -0.304 0.000 1.376 7 c CA 1.625 57.437 56.329 -0.863 0.000 1.759 7 c CB -1.779 40.437 42.510 -0.489 0.000 1.970 7 c HN 0.341 8.344 8.230 -0.378 0.000 0.509 8 c N -1.402 117.104 118.600 -0.158 0.000 2.576 8 c HA 0.026 4.808 4.570 0.013 -0.205 0.281 8 c C 1.371 175.471 174.090 0.016 0.000 1.292 8 c CA 1.609 57.920 56.329 -0.029 0.000 1.697 8 c CB -1.054 41.435 42.510 -0.036 0.000 2.109 8 c HN 0.175 8.264 8.230 -0.190 0.027 0.497 9 A N 0.310 123.124 122.820 -0.010 0.000 3.168 9 A HA 0.197 4.541 4.320 0.039 0.000 0.260 9 A C -0.977 176.641 177.584 0.057 0.000 1.598 9 A CA -0.495 51.556 52.037 0.023 0.000 1.285 9 A CB -1.383 17.619 19.000 0.002 0.000 1.149 9 A HN -0.424 7.896 8.150 -0.050 -0.201 0.630 10 G N -0.089 108.797 108.800 0.143 0.000 3.324 10 G HA2 0.429 4.505 3.960 0.193 0.000 0.188 10 G HA3 0.429 4.695 3.960 0.509 0.000 0.188 10 G C -1.881 173.148 174.900 0.216 0.000 1.384 10 G CA 0.488 45.752 45.100 0.273 0.000 0.841 10 G HN -0.401 7.910 8.290 0.154 0.071 0.758 11 T N 4.005 118.685 114.554 0.211 0.000 2.965 11 T HA 0.184 4.566 4.350 0.054 0.000 0.306 11 T C -1.545 173.131 174.700 -0.041 0.000 0.991 11 T CA -0.276 61.842 62.100 0.030 0.000 1.001 11 T CB 2.039 70.888 68.868 -0.031 0.000 0.984 11 T HN -0.129 8.325 8.240 0.356 0.000 0.446 12 K N 7.133 127.546 120.400 0.022 0.000 2.469 12 K HA -0.546 3.887 4.320 0.047 -0.085 0.274 12 K C 0.943 177.527 176.600 -0.027 0.000 0.983 12 K CA 1.891 58.189 56.287 0.018 0.000 0.974 12 K CB 0.245 32.766 32.500 0.035 0.000 0.913 12 K HN -0.025 8.251 8.250 0.044 0.000 0.493 13 G N 3.728 112.516 108.800 -0.020 0.000 2.284 13 G HA2 -0.479 3.525 3.960 -0.002 0.000 0.261 13 G HA3 -0.479 3.470 3.960 -0.019 0.000 0.261 13 G C -0.475 174.389 174.900 -0.059 0.000 0.997 13 G CA 0.568 45.654 45.100 -0.024 0.000 0.621 13 G HN 0.098 8.307 8.290 0.007 0.085 0.534 14 c N 2.055 120.569 118.600 -0.144 0.000 2.347 14 c HA -0.044 4.472 4.570 -0.090 0.000 0.353 14 c C -0.429 173.503 174.090 -0.263 0.000 1.273 14 c CA -0.399 55.818 56.329 -0.187 0.000 1.861 14 c CB -0.119 42.251 42.510 -0.233 0.000 2.420 14 c HN -0.422 7.595 8.230 -0.175 0.108 0.542 15 K N 6.217 126.585 120.400 -0.054 0.000 2.167 15 K HA 0.099 4.629 4.320 0.200 -0.090 0.275 15 K C -0.433 176.239 176.600 0.120 0.000 1.103 15 K CA -1.409 54.969 56.287 0.152 0.000 0.963 15 K CB -1.177 31.496 32.500 0.289 0.000 1.243 15 K HN -0.095 8.045 8.250 -0.008 0.104 0.407 16 Y N 3.175 123.516 120.300 0.069 0.000 2.904 16 Y HA -0.399 4.146 4.550 -0.008 0.000 0.336 16 Y C -0.610 175.212 175.900 -0.131 0.000 1.263 16 Y CA 2.462 60.523 58.100 -0.065 0.000 1.547 16 Y CB -0.031 38.332 38.460 -0.161 0.000 1.272 16 Y HN -0.395 7.805 8.280 -0.133 0.000 0.596 17 F N 3.288 123.132 119.950 -0.176 0.000 2.631 17 F HA 0.255 4.700 4.527 -0.277 -0.085 0.308 17 F C -2.930 172.663 175.800 -0.345 0.000 1.097 17 F CA -1.122 56.697 58.000 -0.301 0.000 0.952 17 F CB 4.493 43.284 39.000 -0.348 0.000 1.307 17 F HN 0.638 8.994 8.300 0.093 0.000 0.450 18 S N 2.515 117.598 115.700 -1.028 0.000 2.475 18 S HA 0.579 4.994 4.470 -0.387 -0.177 0.298 18 S C 1.182 175.293 174.600 -0.815 0.000 1.119 18 S CA -2.689 55.083 58.200 -0.713 0.000 1.085 18 S CB 2.001 64.907 63.200 -0.489 0.000 1.028 18 S HN 0.421 7.898 8.310 -1.389 0.000 0.489 19 D N 7.654 127.905 120.400 -0.248 0.000 2.271 19 D HA -0.335 4.459 4.640 0.256 0.000 0.207 19 D C 0.985 177.274 176.300 -0.018 0.000 0.983 19 D CA 2.613 56.627 54.000 0.024 0.000 0.878 19 D CB -0.437 40.410 40.800 0.077 0.000 0.920 19 D HN 0.250 8.521 8.370 -0.166 0.000 0.479 20 D N -2.303 118.017 120.400 -0.132 0.000 2.311 20 D HA -0.254 4.369 4.640 -0.028 0.000 0.212 20 D C 1.468 177.740 176.300 -0.045 0.000 0.972 20 D CA 0.329 54.281 54.000 -0.081 0.000 0.887 20 D CB -0.036 40.696 40.800 -0.113 0.000 0.915 20 D HN -0.660 7.540 8.370 -0.206 0.047 0.497 21 G N 0.104 108.853 108.800 -0.085 0.000 2.151 21 G HA2 -0.329 3.873 3.960 0.403 0.000 0.156 21 G HA3 -0.329 3.706 3.960 0.125 0.000 0.156 21 G C -1.264 173.643 174.900 0.013 0.000 1.017 21 G CA -0.311 44.856 45.100 0.112 0.000 0.686 21 G HN -0.291 7.770 8.290 -0.265 0.070 0.503 22 T N 0.243 114.567 114.554 -0.383 0.000 2.903 22 T HA 0.324 4.698 4.350 0.041 0.000 0.299 22 T C -1.793 172.609 174.700 -0.497 0.000 1.093 22 T CA -1.094 60.867 62.100 -0.232 0.000 1.002 22 T CB 3.081 71.859 68.868 -0.151 0.000 1.127 22 T HN -0.548 7.427 8.240 -0.729 -0.172 0.488 23 F N 2.550 122.422 119.950 -0.131 0.000 2.435 23 F HA -0.218 4.422 4.527 0.188 0.000 0.316 23 F C -1.802 173.947 175.800 -0.084 0.000 1.220 23 F CA 1.720 59.734 58.000 0.023 0.000 1.241 23 F CB 1.016 40.093 39.000 0.129 0.000 1.234 23 F HN 0.182 8.638 8.300 0.260 0.000 0.569 24 V N 0.686 119.872 119.914 -1.212 0.000 3.449 24 V HA 0.159 3.966 4.120 -0.520 0.000 0.208 24 V C -1.161 174.295 176.094 -1.062 0.000 1.269 24 V CA 0.735 62.530 62.300 -0.841 0.000 1.301 24 V CB 2.968 34.515 31.823 -0.461 0.000 1.306 24 V HN -0.012 7.077 8.190 -1.835 0.000 0.531 25 c N -3.904 114.051 118.600 -1.075 0.000 3.266 25 c HA 0.331 4.813 4.570 -0.146 0.000 0.369 25 c C -2.592 171.630 174.090 0.221 0.000 1.580 25 c CA -1.930 54.213 56.329 -0.310 0.000 1.165 25 c CB 2.541 44.979 42.510 -0.120 0.000 1.835 25 c HN -0.366 7.213 8.230 -0.905 0.108 0.433 26 E N 1.013 121.450 120.200 0.394 0.000 2.207 26 E HA 0.126 4.667 4.350 0.318 0.000 0.270 26 E C 0.542 177.351 176.600 0.349 0.000 0.927 26 E CA -1.968 54.642 56.400 0.350 0.000 0.799 26 E CB 2.917 32.776 29.700 0.265 0.000 1.172 26 E HN 0.067 8.606 8.360 0.298 0.000 0.404 27 G N 2.317 111.168 108.800 0.084 0.000 2.147 27 G HA2 -0.193 3.764 3.960 -0.114 0.000 0.269 27 G HA3 -0.193 3.847 3.960 -0.082 -0.130 0.269 27 G C -0.469 174.553 174.900 0.203 0.000 0.912 27 G CA 0.908 46.032 45.100 0.040 0.000 1.057 27 G HN -0.014 8.167 8.290 -0.032 0.090 0.364 28 E N 4.075 124.469 120.200 0.324 0.000 3.167 28 E HA 0.225 4.648 4.350 0.122 0.000 0.210 28 E C -1.537 175.147 176.600 0.139 0.000 1.004 28 E CA -0.650 55.852 56.400 0.169 0.000 1.256 28 E CB 1.582 31.359 29.700 0.128 0.000 1.193 28 E HN -0.516 8.193 8.360 0.582 0.000 0.448 29 S N 0.319 116.105 115.700 0.144 0.000 2.252 29 S HA 0.179 4.803 4.470 0.086 -0.103 0.187 29 S C -0.942 173.698 174.600 0.066 0.000 1.587 29 S CA -1.484 56.780 58.200 0.107 0.000 1.215 29 S CB 0.569 63.861 63.200 0.152 0.000 1.085 29 S HN -0.299 8.088 8.310 0.144 0.009 0.466 30 D N 7.308 127.738 120.400 0.050 0.000 2.295 30 D HA 0.289 4.949 4.640 0.033 0.000 0.248 30 D C -0.037 176.280 176.300 0.029 0.000 1.154 30 D CA -3.350 50.671 54.000 0.035 0.000 0.857 30 D CB 1.805 42.623 40.800 0.030 0.000 1.117 30 D HN 0.034 8.434 8.370 0.051 0.000 0.468 31 P HA -0.044 4.390 4.420 0.023 0.000 0.221 31 P C -0.113 177.197 177.300 0.017 0.000 1.150 31 P CA 1.002 64.115 63.100 0.021 0.000 0.800 31 P CB 0.651 32.363 31.700 0.019 0.000 0.787 32 R N -3.100 117.410 120.500 0.016 0.000 2.323 32 R HA -0.054 4.293 4.340 0.012 0.000 0.198 32 R C -0.041 176.267 176.300 0.013 0.000 0.988 32 R CA -0.383 55.725 56.100 0.013 0.000 1.041 32 R CB -0.444 29.863 30.300 0.012 0.000 0.926 32 R HN -0.523 7.922 8.270 0.017 -0.165 0.476 33 N N 0.847 119.557 118.700 0.016 0.000 2.454 33 N HA -0.042 4.706 4.740 0.015 0.000 0.260 33 N C -0.557 174.960 175.510 0.012 0.000 1.218 33 N CA -1.011 52.048 53.050 0.015 0.000 0.904 33 N CB 0.077 38.575 38.487 0.018 0.000 1.065 33 N HN -0.585 7.573 8.380 0.018 0.233 0.462 34 P HA 0.270 4.694 4.420 0.008 0.000 0.226 34 P C -1.632 175.673 177.300 0.008 0.000 1.758 34 P CA -0.674 62.431 63.100 0.008 0.000 0.896 34 P CB -1.180 30.524 31.700 0.007 0.000 1.784 35 K N -0.506 119.899 120.400 0.009 0.000 2.283 35 K HA 0.208 4.531 4.320 0.006 0.000 0.257 35 K C -1.697 174.907 176.600 0.007 0.000 1.066 35 K CA -1.396 54.896 56.287 0.007 0.000 0.891 35 K CB 3.189 35.694 32.500 0.009 0.000 1.438 35 K HN -0.909 7.338 8.250 0.010 0.009 0.464 36 A N 0.506 123.329 122.820 0.005 0.000 2.414 36 A HA 0.289 4.613 4.320 0.005 0.000 0.286 36 A C -0.333 177.252 177.584 0.001 0.000 1.073 36 A CA -0.561 51.478 52.037 0.003 0.000 0.727 36 A CB 0.707 19.708 19.000 0.002 0.000 1.215 36 A HN 0.241 8.393 8.150 0.004 0.000 0.430 37 c N 2.827 121.428 118.600 0.001 0.000 2.563 37 c HA 0.148 4.713 4.570 -0.007 0.000 0.358 37 c C 0.654 174.737 174.090 -0.011 0.000 1.336 37 c CA -0.096 56.229 56.329 -0.006 0.000 2.454 37 c CB 0.021 42.529 42.510 -0.004 0.000 2.448 37 c HN 0.159 8.391 8.230 0.004 0.000 0.670 38 T N 1.576 116.118 114.554 -0.020 0.000 2.847 38 T HA 0.162 4.501 4.350 -0.017 0.000 0.279 38 T C 0.160 174.845 174.700 -0.025 0.000 0.984 38 T CA -0.679 61.408 62.100 -0.023 0.000 0.988 38 T CB 0.934 69.785 68.868 -0.029 0.000 1.040 38 T HN 0.092 8.317 8.240 -0.024 0.000 0.528 39 L N -2.992 118.217 121.223 -0.023 0.000 2.741 39 L HA 0.474 4.801 4.340 -0.021 0.000 0.237 39 L C -0.469 176.383 176.870 -0.029 0.000 1.178 39 L CA -1.431 53.396 54.840 -0.022 0.000 0.973 39 L CB -1.682 40.368 42.059 -0.015 0.000 1.255 39 L HN 0.035 8.252 8.230 -0.021 0.000 0.498 40 N N 1.329 120.006 118.700 -0.038 0.000 2.412 40 N HA -0.167 4.550 4.740 -0.038 0.000 0.254 40 N C -0.889 174.590 175.510 -0.051 0.000 1.232 40 N CA 0.801 53.823 53.050 -0.046 0.000 0.880 40 N CB 0.864 39.317 38.487 -0.056 0.000 1.076 40 N HN -0.625 7.646 8.380 -0.040 0.085 0.458 41 c N 1.804 120.376 118.600 -0.045 0.000 2.369 41 c HA -0.105 4.445 4.570 -0.043 -0.006 0.358 41 c C -0.475 173.580 174.090 -0.058 0.000 1.274 41 c CA -0.581 55.721 56.329 -0.045 0.000 1.935 41 c CB -1.160 41.331 42.510 -0.032 0.000 2.431 41 c HN 0.147 8.353 8.230 -0.040 0.000 0.545 42 D N 5.535 125.895 120.400 -0.067 0.000 2.441 42 D HA 0.367 4.957 4.640 -0.082 0.000 0.287 42 D C -0.962 175.297 176.300 -0.069 0.000 1.198 42 D CA -2.463 51.486 54.000 -0.084 0.000 0.894 42 D CB 1.813 42.538 40.800 -0.125 0.000 1.070 42 D HN -0.079 8.255 8.370 -0.059 0.000 0.499 43 P HA -0.078 4.325 4.420 -0.028 0.000 0.220 43 P C -0.050 177.221 177.300 -0.049 0.000 1.148 43 P CA 1.125 64.202 63.100 -0.040 0.000 0.803 43 P CB 0.355 32.036 31.700 -0.032 0.000 0.782 44 R N -4.553 115.903 120.500 -0.073 0.000 2.127 44 R HA -0.286 4.003 4.340 -0.084 0.000 0.238 44 R C 0.616 176.846 176.300 -0.116 0.000 1.134 44 R CA 1.195 57.235 56.100 -0.099 0.000 0.975 44 R CB -0.781 29.443 30.300 -0.127 0.000 0.865 44 R HN -0.021 8.169 8.270 -0.077 0.034 0.447 45 I N -1.423 119.086 120.570 -0.101 0.000 3.003 45 I HA -0.502 3.730 4.170 -0.133 -0.142 0.294 45 I C -0.966 175.137 176.117 -0.022 0.000 1.237 45 I CA 1.707 62.960 61.300 -0.078 0.000 1.417 45 I CB 0.473 38.454 38.000 -0.032 0.000 1.340 45 I HN -0.694 7.433 8.210 -0.094 0.026 0.594 46 A N 6.868 129.688 122.820 0.000 0.000 1.852 46 A HA 0.149 4.555 4.320 0.145 0.000 0.205 46 A C -1.319 176.434 177.584 0.282 0.000 1.757 46 A CA 0.599 52.720 52.037 0.141 0.000 1.088 46 A CB 2.861 21.974 19.000 0.188 0.000 1.079 46 A HN 0.517 8.636 8.150 -0.051 0.000 0.524 47 Y N -5.882 114.544 120.300 0.209 0.000 2.852 47 Y HA 0.209 4.829 4.550 0.116 0.000 0.350 47 Y C -2.422 173.580 175.900 0.171 0.000 1.272 47 Y CA -1.086 57.103 58.100 0.149 0.000 1.086 47 Y CB 0.766 39.281 38.460 0.091 0.000 1.408 47 Y HN -0.396 7.776 8.280 -0.180 0.000 0.447 48 G N -1.412 107.544 108.800 0.261 0.000 2.557 48 G HA2 0.204 4.320 3.960 0.057 0.000 0.310 48 G HA3 0.204 4.097 3.960 -0.112 0.000 0.310 48 G C -1.821 173.183 174.900 0.173 0.000 1.328 48 G CA -1.149 43.998 45.100 0.079 0.000 0.945 48 G HN 0.156 8.641 8.290 0.325 0.000 0.494 49 V N 6.001 126.019 119.914 0.174 0.000 2.381 49 V HA 0.130 4.325 4.120 0.125 0.000 0.257 49 V C -0.416 175.701 176.094 0.039 0.000 1.057 49 V CA -0.674 61.697 62.300 0.118 0.000 1.013 49 V CB -0.237 31.634 31.823 0.081 0.000 1.069 49 V HN -0.162 8.118 8.190 0.149 0.000 0.484 50 c N 9.694 128.301 118.600 0.011 0.000 2.580 50 c HA 0.212 4.769 4.570 -0.022 0.000 0.371 50 c C -1.146 172.937 174.090 -0.013 0.000 1.308 50 c CA -1.997 54.324 56.329 -0.014 0.000 2.428 50 c CB -2.105 40.391 42.510 -0.023 0.000 2.529 50 c HN 0.001 8.243 8.230 0.020 0.000 0.657 51 P HA -0.247 4.164 4.420 -0.015 0.000 0.217 51 P C 0.337 177.626 177.300 -0.019 0.000 1.148 51 P CA 1.787 64.878 63.100 -0.015 0.000 0.834 51 P CB 0.315 32.008 31.700 -0.013 0.000 0.783 52 R N -2.390 118.098 120.500 -0.020 0.000 2.062 52 R HA -0.070 4.257 4.340 -0.022 0.000 0.213 52 R C -0.738 175.544 176.300 -0.031 0.000 1.214 52 R CA 0.594 56.680 56.100 -0.023 0.000 0.951 52 R CB 0.831 31.118 30.300 -0.022 0.000 0.804 52 R HN 0.050 8.276 8.270 -0.019 0.033 0.473 53 S N -3.903 111.776 115.700 -0.035 0.000 3.367 53 S HA -0.273 4.283 4.470 -0.061 -0.123 0.479 53 S C -1.530 173.033 174.600 -0.062 0.000 0.735 53 S CA -0.197 57.970 58.200 -0.055 0.000 1.365 53 S CB 0.299 63.467 63.200 -0.054 0.000 1.037 53 S HN 0.118 8.410 8.310 -0.030 0.000 0.752 54 E N -0.330 119.833 120.200 -0.062 0.000 2.320 54 E HA -0.097 4.223 4.350 -0.050 0.000 0.189 54 E C -0.854 175.702 176.600 -0.073 0.000 1.100 54 E CA -0.213 56.153 56.400 -0.057 0.000 1.009 54 E CB 0.035 29.709 29.700 -0.044 0.000 1.145 54 E HN -0.139 8.186 8.360 -0.059 0.000 0.454 55 E N -0.878 119.261 120.200 -0.102 0.000 2.185 55 E HA 0.207 4.494 4.350 -0.104 0.000 0.261 55 E C -0.768 175.753 176.600 -0.131 0.000 0.879 55 E CA -0.172 56.149 56.400 -0.131 0.000 0.756 55 E CB 0.768 30.346 29.700 -0.204 0.000 1.152 55 E HN -0.292 7.870 8.360 -0.106 0.134 0.416 56 K N 3.029 123.370 120.400 -0.098 0.000 2.466 56 K HA 0.336 4.599 4.320 -0.095 0.000 0.260 56 K C -0.317 176.245 176.600 -0.064 0.000 1.011 56 K CA -0.871 55.367 56.287 -0.081 0.000 0.871 56 K CB 1.653 34.117 32.500 -0.060 0.000 1.404 56 K HN -0.028 8.171 8.250 -0.084 0.000 0.450 57 K N 1.305 121.675 120.400 -0.051 0.000 2.260 57 K HA -0.017 4.285 4.320 -0.030 0.000 0.191 57 K C 0.453 177.037 176.600 -0.027 0.000 1.076 57 K CA 1.839 58.107 56.287 -0.032 0.000 1.077 57 K CB -0.404 32.083 32.500 -0.021 0.000 1.423 57 K HN 0.214 8.433 8.250 -0.052 0.000 0.462 58 N N 0.320 119.005 118.700 -0.025 0.000 2.092 58 N HA -0.135 4.591 4.740 -0.024 0.000 0.189 58 N C -1.112 174.383 175.510 -0.025 0.000 1.040 58 N CA 1.171 54.205 53.050 -0.026 0.000 0.845 58 N CB 0.016 38.484 38.487 -0.031 0.000 1.017 58 N HN 0.251 8.617 8.380 -0.025 0.000 0.426 59 D N -2.782 117.602 120.400 -0.027 0.000 10.873 59 D HA -0.271 4.353 4.640 -0.026 0.000 0.355 59 D C -0.509 175.778 176.300 -0.022 0.000 3.125 59 D CA 1.067 55.052 54.000 -0.025 0.000 2.637 59 D CB 0.053 40.838 40.800 -0.025 0.000 1.188 59 D HN -0.232 8.121 8.370 -0.028 0.000 0.939 60 R N -4.509 115.979 120.500 -0.020 0.000 3.804 60 R HA -0.401 3.929 4.340 -0.018 0.000 0.286 60 R C -1.423 174.866 176.300 -0.017 0.000 1.192 60 R CA 1.225 57.314 56.100 -0.017 0.000 0.801 60 R CB -1.118 29.174 30.300 -0.013 0.000 1.180 60 R HN 0.059 8.316 8.270 -0.022 0.000 0.509 61 I N -0.168 120.390 120.570 -0.021 0.000 2.312 61 I HA -0.019 4.141 4.170 -0.017 0.000 0.291 61 I C -1.354 174.747 176.117 -0.025 0.000 1.031 61 I CA -0.081 61.206 61.300 -0.022 0.000 1.293 61 I CB -0.654 37.330 38.000 -0.027 0.000 1.403 61 I HN -0.442 7.681 8.210 -0.023 0.073 0.484 62 c N 7.823 126.408 118.600 -0.025 0.000 3.025 62 c HA 0.341 4.889 4.570 -0.037 0.000 0.240 62 c C -0.931 173.131 174.090 -0.046 0.000 2.061 62 c CA -1.494 54.815 56.329 -0.033 0.000 1.571 62 c CB -0.291 42.201 42.510 -0.029 0.000 3.075 62 c HN 0.421 8.639 8.230 -0.019 0.000 0.479 63 T N -0.232 114.292 114.554 -0.049 0.000 2.902 63 T HA 0.068 4.359 4.350 -0.097 0.000 0.280 63 T C -2.139 172.486 174.700 -0.125 0.000 0.992 63 T CA -1.280 60.768 62.100 -0.086 0.000 1.015 63 T CB 1.095 69.934 68.868 -0.048 0.000 1.044 63 T HN -0.439 7.779 8.240 -0.037 0.000 0.520 64 N N -1.432 117.139 118.700 -0.215 0.000 2.961 64 N HA 0.081 4.730 4.740 -0.152 0.000 0.245 64 N C 0.057 175.385 175.510 -0.302 0.000 1.404 64 N CA -0.610 52.320 53.050 -0.200 0.000 0.880 64 N CB 2.188 40.596 38.487 -0.132 0.000 1.461 64 N HN -0.127 8.078 8.380 -0.292 0.000 0.510 65 c N 1.810 120.293 118.600 -0.196 0.000 2.409 65 c HA -0.168 4.307 4.570 -0.159 0.000 0.284 65 c C 1.410 175.424 174.090 -0.126 0.000 1.354 65 c CA 2.235 58.475 56.329 -0.149 0.000 1.787 65 c CB -2.345 40.112 42.510 -0.088 0.000 1.900 65 c HN 0.440 8.585 8.230 -0.142 0.000 0.520 66 c N 0.245 118.769 118.600 -0.127 0.000 3.047 66 c HA -0.169 4.369 4.570 -0.055 0.000 0.286 66 c C 2.325 176.356 174.090 -0.097 0.000 1.337 66 c CA 2.450 58.729 56.329 -0.085 0.000 1.696 66 c CB -1.262 41.207 42.510 -0.067 0.000 2.160 66 c HN -0.055 8.034 8.230 -0.137 0.058 0.545 67 A N 1.151 123.900 122.820 -0.118 0.000 2.139 67 A HA -0.236 4.046 4.320 -0.062 0.000 0.221 67 A C 0.962 178.465 177.584 -0.134 0.000 1.159 67 A CA 1.590 53.564 52.037 -0.104 0.000 0.662 67 A CB -0.599 18.341 19.000 -0.100 0.000 0.796 67 A HN 0.052 8.130 8.150 -0.120 0.000 0.463 68 G N -2.713 105.916 108.800 -0.285 0.000 2.614 68 G HA2 -0.154 3.593 3.960 -0.355 0.000 0.239 68 G HA3 -0.154 3.233 3.960 -0.955 0.000 0.239 68 G C -1.727 173.220 174.900 0.077 0.000 1.240 68 G CA -0.406 44.461 45.100 -0.388 0.000 0.842 68 G HN -0.646 7.388 8.290 -0.327 0.061 0.584 69 T N -0.337 114.421 114.554 0.341 0.000 2.856 69 T HA 0.034 4.667 4.350 0.145 -0.195 0.292 69 T C 0.929 175.779 174.700 0.250 0.000 0.980 69 T CA -0.760 61.482 62.100 0.237 0.000 1.091 69 T CB 1.052 70.038 68.868 0.196 0.000 0.936 69 T HN -0.130 8.474 8.240 0.608 0.000 0.503 70 K N 9.397 129.887 120.400 0.150 0.000 2.968 70 K HA -0.032 4.469 4.320 0.164 -0.083 0.249 70 K C -0.534 176.119 176.600 0.089 0.000 1.062 70 K CA 0.204 56.567 56.287 0.126 0.000 1.215 70 K CB -1.208 31.345 32.500 0.088 0.000 1.097 70 K HN 0.224 8.542 8.250 0.114 0.000 0.462 71 G N -2.619 106.232 108.800 0.085 0.000 3.104 71 G HA2 0.202 4.178 3.960 0.027 0.000 0.237 71 G HA3 0.202 4.182 3.960 0.033 0.000 0.237 71 G C -1.423 173.473 174.900 -0.006 0.000 1.035 71 G CA -0.196 44.925 45.100 0.035 0.000 0.844 71 G HN -0.529 7.670 8.290 0.123 0.165 0.531 72 c N -0.452 118.135 118.600 -0.021 0.000 2.797 72 c HA 0.204 4.695 4.570 -0.131 0.000 0.306 72 c C -1.814 172.187 174.090 -0.149 0.000 1.207 72 c CA -0.872 55.354 56.329 -0.171 0.000 1.507 72 c CB 3.570 45.858 42.510 -0.371 0.000 2.028 72 c HN -0.550 7.716 8.230 0.059 0.000 0.475 73 K N 2.370 122.700 120.400 -0.117 0.000 2.290 73 K HA 0.313 4.923 4.320 0.342 -0.085 0.250 73 K C -0.618 176.123 176.600 0.234 0.000 1.092 73 K CA -1.165 55.206 56.287 0.140 0.000 1.006 73 K CB -0.332 32.097 32.500 -0.120 0.000 1.549 73 K HN 0.056 8.093 8.250 -0.153 0.120 0.436 74 Y N 3.466 123.974 120.300 0.346 0.000 2.895 74 Y HA -0.325 4.501 4.550 0.266 -0.117 0.334 74 Y C -0.388 175.768 175.900 0.427 0.000 1.261 74 Y CA 2.191 60.467 58.100 0.293 0.000 1.560 74 Y CB 0.088 38.643 38.460 0.158 0.000 1.253 74 Y HN -0.060 8.456 8.280 0.394 0.000 0.582 75 F N 4.645 124.779 119.950 0.307 0.000 2.588 75 F HA 0.336 5.140 4.527 0.295 -0.101 0.314 75 F C -2.520 173.384 175.800 0.173 0.000 1.069 75 F CA -1.892 56.272 58.000 0.272 0.000 0.931 75 F CB 4.907 44.071 39.000 0.274 0.000 1.260 75 F HN 0.761 9.271 8.300 0.518 0.101 0.465 76 S N 1.866 117.079 115.700 -0.812 0.000 2.478 76 S HA 0.368 4.725 4.470 -0.254 -0.039 0.312 76 S C 1.125 175.194 174.600 -0.885 0.000 1.094 76 S CA -3.122 54.718 58.200 -0.599 0.000 1.081 76 S CB 1.615 64.604 63.200 -0.351 0.000 1.007 76 S HN 0.230 7.756 8.310 -1.123 0.110 0.475 77 D N 7.329 127.588 120.400 -0.234 0.000 2.097 77 D HA -0.247 4.588 4.640 0.326 0.000 0.195 77 D C 0.725 177.009 176.300 -0.026 0.000 0.989 77 D CA 3.005 57.044 54.000 0.065 0.000 0.827 77 D CB -0.137 40.758 40.800 0.158 0.000 0.966 77 D HN 0.419 8.725 8.370 -0.105 0.000 0.456 78 D N -2.442 117.918 120.400 -0.067 0.000 2.336 78 D HA 0.048 4.684 4.640 -0.007 0.000 0.228 78 D C 0.400 176.648 176.300 -0.087 0.000 1.120 78 D CA -0.436 53.538 54.000 -0.043 0.000 0.839 78 D CB -0.828 39.961 40.800 -0.018 0.000 0.932 78 D HN -0.416 7.906 8.370 -0.079 0.000 0.509 79 G N -1.086 107.608 108.800 -0.177 0.000 5.068 79 G HA2 -0.080 3.818 3.960 -0.104 0.000 0.218 79 G HA3 -0.080 3.781 3.960 -0.165 0.000 0.218 79 G C -0.915 173.832 174.900 -0.253 0.000 0.891 79 G CA 0.027 45.023 45.100 -0.173 0.000 0.776 79 G HN -0.726 7.192 8.290 -0.266 0.212 0.284 80 T N -1.203 113.140 114.554 -0.352 0.000 0.547 80 T HA -0.483 3.671 4.350 -0.353 -0.015 0.773 80 T C -0.866 173.619 174.700 -0.357 0.000 0.992 80 T CA 2.819 64.735 62.100 -0.306 0.000 4.072 80 T CB 0.458 69.368 68.868 0.070 0.000 2.301 80 T HN -0.633 7.423 8.240 -0.307 0.000 0.398 81 F N 1.723 121.722 119.950 0.082 0.000 2.580 81 F HA -0.262 4.506 4.527 0.402 0.000 0.398 81 F C -0.703 175.120 175.800 0.038 0.000 1.023 81 F CA 0.221 58.343 58.000 0.204 0.000 1.188 81 F CB 0.090 39.224 39.000 0.223 0.000 1.005 81 F HN 0.079 8.684 8.300 0.507 0.000 0.546 82 V N 8.759 128.508 119.914 -0.276 0.000 2.339 82 V HA -0.252 3.665 4.120 -0.339 0.000 0.234 82 V C -0.151 175.466 176.094 -0.796 0.000 1.053 82 V CA 2.677 64.741 62.300 -0.393 0.000 1.042 82 V CB 1.001 32.758 31.823 -0.110 0.000 0.678 82 V HN 0.222 8.511 8.190 0.166 0.000 0.475 83 c N -4.369 113.864 118.600 -0.612 0.000 3.165 83 c HA 0.220 4.225 4.570 -0.943 0.000 0.345 83 c C -2.590 171.690 174.090 0.317 0.000 1.367 83 c CA -1.536 54.548 56.329 -0.408 0.000 1.205 83 c CB 2.075 44.481 42.510 -0.174 0.000 1.447 83 c HN -0.178 7.973 8.230 -0.132 0.000 0.451 84 E N 2.029 122.467 120.200 0.396 0.000 2.277 84 E HA 0.209 5.008 4.350 0.482 -0.160 0.274 84 E C 0.378 177.173 176.600 0.326 0.000 1.022 84 E CA -0.834 55.812 56.400 0.409 0.000 0.853 84 E CB 2.041 31.923 29.700 0.304 0.000 1.086 84 E HN 0.005 8.548 8.360 0.305 0.000 0.397 85 G N 2.915 111.969 108.800 0.423 0.000 2.321 85 G HA2 -0.215 3.954 3.960 0.104 0.000 0.237 85 G HA3 -0.215 4.068 3.960 0.317 -0.132 0.237 85 G C -0.352 174.623 174.900 0.125 0.000 1.282 85 G CA 0.420 45.667 45.100 0.245 0.000 0.886 85 G HN 0.050 8.659 8.290 0.531 0.000 0.528 86 E N 4.183 124.415 120.200 0.053 0.000 2.423 86 E HA 0.256 4.637 4.350 0.052 0.000 0.198 86 E C -1.078 175.537 176.600 0.025 0.000 1.038 86 E CA -0.772 55.650 56.400 0.036 0.000 1.011 86 E CB 0.314 30.021 29.700 0.013 0.000 1.118 86 E HN -0.289 8.077 8.360 0.011 0.000 0.451 87 S N -2.579 113.142 115.700 0.035 0.000 2.703 87 S HA 0.167 4.652 4.470 0.025 0.000 0.273 87 S C -3.026 171.602 174.600 0.046 0.000 1.178 87 S CA -0.644 57.572 58.200 0.027 0.000 0.838 87 S CB 1.768 64.972 63.200 0.006 0.000 1.178 87 S HN -0.600 7.638 8.310 0.057 0.106 0.494 88 D N -0.960 119.462 120.400 0.038 0.000 2.857 88 D HA 0.568 5.246 4.640 0.063 0.000 0.227 88 D C -1.494 174.827 176.300 0.036 0.000 1.192 88 D CA -2.837 51.190 54.000 0.046 0.000 0.857 88 D CB 3.011 43.834 40.800 0.039 0.000 1.645 88 D HN -0.044 8.342 8.370 0.027 0.000 0.482 89 P HA -0.179 4.259 4.420 0.030 0.000 0.218 89 P C 0.474 177.787 177.300 0.022 0.000 1.147 89 P CA 1.826 64.945 63.100 0.032 0.000 0.827 89 P CB 0.344 32.067 31.700 0.038 0.000 0.778 90 R N -2.421 118.092 120.500 0.022 0.000 2.057 90 R HA -0.101 4.248 4.340 0.015 0.000 0.229 90 R C 0.713 177.021 176.300 0.013 0.000 1.136 90 R CA 0.782 56.891 56.100 0.016 0.000 0.952 90 R CB -0.055 30.255 30.300 0.016 0.000 0.848 90 R HN -0.153 8.343 8.270 0.025 -0.211 0.430 91 N N -0.497 118.211 118.700 0.013 0.000 2.479 91 N HA 0.305 5.050 4.740 0.008 0.000 0.285 91 N C -2.321 173.193 175.510 0.007 0.000 1.075 91 N CA -2.038 51.017 53.050 0.010 0.000 0.967 91 N CB 0.354 38.847 38.487 0.010 0.000 1.137 91 N HN -0.556 7.834 8.380 0.017 0.000 0.472 92 P HA 0.123 4.541 4.420 -0.003 0.000 0.277 92 P C -1.121 176.177 177.300 -0.003 0.000 1.271 92 P CA -0.172 62.927 63.100 -0.002 0.000 0.795 92 P CB 0.756 32.454 31.700 -0.003 0.000 1.101 93 K N -1.172 119.224 120.400 -0.008 0.000 2.587 93 K HA 0.076 4.393 4.320 -0.005 0.000 0.276 93 K C -1.447 175.145 176.600 -0.013 0.000 0.956 93 K CA -0.534 55.748 56.287 -0.008 0.000 0.857 93 K CB 1.651 34.146 32.500 -0.008 0.000 1.431 93 K HN -0.102 8.142 8.250 -0.011 0.000 0.420 94 A N 2.393 125.206 122.820 -0.012 0.000 2.301 94 A HA 0.290 4.600 4.320 -0.016 0.000 0.312 94 A C -1.128 176.446 177.584 -0.017 0.000 1.182 94 A CA -0.278 51.750 52.037 -0.014 0.000 0.826 94 A CB 1.222 20.216 19.000 -0.011 0.000 1.134 94 A HN 0.130 8.274 8.150 -0.009 0.000 0.501 95 c N 1.078 119.666 118.600 -0.021 0.000 3.321 95 c HA 0.319 4.877 4.570 -0.021 0.000 0.329 95 c C -1.081 172.994 174.090 -0.025 0.000 1.394 95 c CA -1.646 54.669 56.329 -0.024 0.000 1.291 95 c CB 0.609 43.100 42.510 -0.032 0.000 1.606 95 c HN 0.316 8.533 8.230 -0.021 0.000 0.463 96 P HA -0.208 4.198 4.420 -0.023 0.000 0.218 96 P C -0.287 176.996 177.300 -0.028 0.000 1.132 96 P CA 2.191 65.275 63.100 -0.027 0.000 0.968 96 P CB 0.412 32.094 31.700 -0.030 0.000 0.783 97 R N -3.692 116.789 120.500 -0.033 0.000 5.460 97 R HA -0.055 4.268 4.340 -0.028 0.000 0.090 97 R C -1.331 174.946 176.300 -0.038 0.000 0.840 97 R CA -0.220 55.861 56.100 -0.033 0.000 0.937 97 R CB 1.054 31.335 30.300 -0.032 0.000 1.335 97 R HN -0.114 8.134 8.270 -0.037 0.000 0.387 98 N N -3.540 115.132 118.700 -0.045 0.000 4.227 98 N HA -0.099 4.600 4.740 -0.067 0.000 0.257 98 N C -2.417 173.061 175.510 -0.053 0.000 1.157 98 N CA -0.370 52.646 53.050 -0.056 0.000 0.667 98 N CB 0.391 38.847 38.487 -0.052 0.000 1.655 98 N HN -0.317 8.036 8.380 -0.044 0.000 0.321 99 c N -1.296 117.269 118.600 -0.058 0.000 0.623 99 c HA -0.345 4.314 4.570 -0.051 -0.120 0.099 99 c C -1.942 172.117 174.090 -0.052 0.000 0.315 99 c CA 0.423 56.722 56.329 -0.050 0.000 1.710 99 c CB -0.603 41.883 42.510 -0.039 0.000 2.973 99 c HN 0.434 8.625 8.230 -0.065 0.000 0.988 100 D N 3.082 123.451 120.400 -0.052 0.000 2.429 100 D HA 0.340 4.950 4.640 -0.049 0.000 0.255 100 D C -1.346 174.929 176.300 -0.043 0.000 1.257 100 D CA -1.886 52.084 54.000 -0.050 0.000 0.890 100 D CB 1.875 42.640 40.800 -0.059 0.000 1.267 100 D HN -0.153 8.187 8.370 -0.050 0.000 0.521 101 P HA -0.247 4.151 4.420 -0.036 0.000 0.218 101 P C 0.483 177.758 177.300 -0.041 0.000 1.146 101 P CA 1.472 64.550 63.100 -0.037 0.000 0.820 101 P CB 0.400 32.081 31.700 -0.031 0.000 0.778 102 R N -5.123 115.350 120.500 -0.046 0.000 2.152 102 R HA -0.222 4.253 4.340 -0.047 -0.163 0.232 102 R C 0.835 177.091 176.300 -0.073 0.000 1.117 102 R CA 0.960 57.026 56.100 -0.057 0.000 0.981 102 R CB -0.792 29.468 30.300 -0.066 0.000 0.870 102 R HN -0.093 8.107 8.270 -0.045 0.043 0.451 103 I N -3.125 117.411 120.570 -0.058 0.000 3.332 103 I HA -0.535 3.709 4.170 -0.044 -0.101 0.280 103 I C -0.413 175.666 176.117 -0.063 0.000 1.285 103 I CA 2.028 63.306 61.300 -0.036 0.000 1.347 103 I CB 0.423 38.430 38.000 0.013 0.000 1.353 103 I HN -0.540 7.596 8.210 -0.049 0.045 0.611 104 A N 4.473 127.270 122.820 -0.037 0.000 1.703 104 A HA 0.205 4.304 4.320 -0.368 0.000 0.211 104 A C -1.243 175.948 177.584 -0.655 0.000 1.773 104 A CA 0.611 52.489 52.037 -0.265 0.000 1.186 104 A CB 2.410 21.465 19.000 0.092 0.000 1.117 104 A HN 0.572 8.769 8.150 0.077 0.000 0.501 105 Y N -3.900 116.586 120.300 0.309 0.000 3.141 105 Y HA 0.203 4.838 4.550 0.141 0.000 0.290 105 Y C -1.558 174.454 175.900 0.186 0.000 1.817 105 Y CA -1.137 57.076 58.100 0.189 0.000 1.067 105 Y CB 2.646 41.158 38.460 0.088 0.000 1.645 105 Y HN -0.443 8.116 8.280 0.466 0.000 0.470 106 G N -1.022 107.910 108.800 0.220 0.000 2.782 106 G HA2 0.462 4.539 3.960 -0.012 0.000 0.280 106 G HA3 0.462 4.246 3.960 -0.293 0.000 0.280 106 G C -1.567 173.285 174.900 -0.079 0.000 1.526 106 G CA -0.204 44.858 45.100 -0.062 0.000 1.083 106 G HN 0.155 8.599 8.290 0.257 0.000 0.552 107 I N 5.420 125.953 120.570 -0.062 0.000 2.349 107 I HA -0.107 3.971 4.170 -0.154 0.000 0.302 107 I C -0.147 175.882 176.117 -0.147 0.000 1.180 107 I CA -0.249 60.968 61.300 -0.138 0.000 1.405 107 I CB -0.863 37.029 38.000 -0.180 0.000 1.474 107 I HN 0.217 8.387 8.210 0.042 0.065 0.632 108 c N 8.964 127.482 118.600 -0.136 0.000 2.566 108 c HA 0.154 4.651 4.570 -0.122 0.000 0.393 108 c C -1.519 172.511 174.090 -0.100 0.000 1.309 108 c CA -2.369 53.890 56.329 -0.117 0.000 1.801 108 c CB -1.688 40.763 42.510 -0.100 0.000 2.493 108 c HN -0.033 8.097 8.230 -0.128 0.023 0.575 109 P HA 0.004 4.367 4.420 -0.095 0.000 0.264 109 P C -0.995 176.267 177.300 -0.063 0.000 1.229 109 P CA 0.317 63.367 63.100 -0.082 0.000 0.780 109 P CB 0.213 31.869 31.700 -0.072 0.000 0.808 110 L N 1.786 122.970 121.223 -0.065 0.000 2.610 110 L HA -0.017 4.295 4.340 -0.047 0.000 0.232 110 L C 0.657 177.502 176.870 -0.043 0.000 1.149 110 L CA 0.407 55.216 54.840 -0.052 0.000 0.872 110 L CB -0.020 42.005 42.059 -0.056 0.000 0.992 110 L HN 0.386 8.571 8.230 -0.075 0.000 0.447 111 A N 0.000 122.794 122.820 -0.044 0.000 2.254 111 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 111 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 111 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 111 A HN 0.000 8.034 8.150 -0.051 0.085 0.486