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 1bdq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SIVAGIELPG RWKPKMVGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PINIIGRNLL TQIGCTLNF 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 P HA 0.000 4.420 4.420 0.000 0.000 0.216 1 P C 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.128 63.100 0.046 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 Q N 0.451 120.269 119.800 0.031 0.000 2.337 2 Q HA 0.688 5.022 4.340 -0.010 0.000 0.266 2 Q C -1.083 174.936 176.000 0.033 0.000 1.023 2 Q CA -0.757 55.063 55.803 0.029 0.000 0.829 2 Q CB 1.422 30.180 28.738 0.034 0.000 1.306 2 Q HN 0.373 8.643 8.270 0.000 0.000 0.449 3 I N 3.112 123.699 120.570 0.028 0.000 2.406 3 I HA 0.302 4.466 4.170 -0.010 0.000 0.290 3 I C -0.190 175.948 176.117 0.035 0.000 0.999 3 I CA -0.815 60.504 61.300 0.031 0.000 1.124 3 I CB 2.070 40.079 38.000 0.016 0.000 1.289 3 I HN 0.625 8.835 8.210 0.000 0.000 0.441 4 T N 4.597 119.191 114.554 0.066 0.000 2.845 4 T HA 0.413 4.757 4.350 -0.010 0.000 0.288 4 T C 0.784 175.501 174.700 0.028 0.000 0.980 4 T CA -0.727 61.422 62.100 0.083 0.000 1.071 4 T CB 1.511 70.525 68.868 0.243 0.000 0.941 4 T HN 0.413 8.653 8.240 0.000 0.000 0.487 5 L N 1.315 122.466 121.223 -0.120 0.000 2.660 5 L HA 0.172 4.506 4.340 -0.010 0.000 0.238 5 L C 1.232 177.987 176.870 -0.192 0.000 1.161 5 L CA -0.051 54.690 54.840 -0.165 0.000 0.937 5 L CB -0.552 41.373 42.059 -0.224 0.000 1.122 5 L HN 0.778 9.008 8.230 0.000 0.000 0.435 6 W N 0.017 121.310 121.300 -0.011 0.000 2.402 6 W HA -0.099 4.555 4.660 -0.010 0.000 0.286 6 W C 1.500 178.012 176.519 -0.011 0.000 1.221 6 W CA 0.114 57.453 57.345 -0.011 0.000 1.257 6 W CB 0.131 29.586 29.460 -0.008 0.000 1.120 6 W HN 0.138 8.318 8.180 0.000 0.000 0.551 7 Q N -0.163 119.756 119.800 0.197 0.000 2.387 7 Q HA 0.313 4.646 4.340 -0.010 0.000 0.273 7 Q C -0.074 175.958 176.000 0.054 0.000 1.089 7 Q CA -0.776 55.094 55.803 0.112 0.000 0.824 7 Q CB 1.062 29.865 28.738 0.108 0.000 1.367 7 Q HN -0.161 8.109 8.270 0.000 0.000 0.443 8 R N 2.933 123.451 120.500 0.030 0.000 2.583 8 R HA 0.062 4.396 4.340 -0.010 0.000 0.274 8 R C -1.913 174.392 176.300 0.008 0.000 0.998 8 R CA -0.820 55.285 56.100 0.008 0.000 1.081 8 R CB -0.240 30.063 30.300 0.004 0.000 0.940 8 R HN 0.525 8.795 8.270 0.000 0.000 0.413 9 P HA 0.082 4.502 4.420 0.000 0.000 0.249 9 P C -0.558 176.741 177.300 -0.003 0.000 1.737 9 P CA 0.202 63.301 63.100 -0.001 0.000 1.128 9 P CB 0.064 31.757 31.700 -0.012 0.000 1.942 10 L N 2.668 123.893 121.223 0.003 0.000 2.264 10 L HA 0.436 4.770 4.340 -0.010 0.000 0.289 10 L C 0.518 177.392 176.870 0.006 0.000 1.044 10 L CA -0.677 54.164 54.840 0.002 0.000 0.807 10 L CB 1.769 43.830 42.059 0.004 0.000 1.192 10 L HN 0.054 8.284 8.230 0.000 0.000 0.425 11 V N 2.358 122.274 119.914 0.003 0.000 2.960 11 V HA 0.487 4.601 4.120 -0.010 0.000 0.315 11 V C -0.007 176.092 176.094 0.008 0.000 1.087 11 V CA -0.350 61.954 62.300 0.008 0.000 0.982 11 V CB 2.864 34.689 31.823 0.004 0.000 1.039 11 V HN 0.750 8.940 8.190 0.000 0.000 0.437 12 T N 5.657 120.219 114.554 0.014 0.000 2.845 12 T HA 0.596 4.940 4.350 -0.010 0.000 0.288 12 T C -0.307 174.401 174.700 0.014 0.000 0.980 12 T CA 0.062 62.169 62.100 0.012 0.000 1.071 12 T CB 0.460 69.336 68.868 0.014 0.000 0.941 12 T HN 0.622 8.862 8.240 0.000 0.000 0.487 13 I N -0.254 120.321 120.570 0.007 0.000 2.608 13 I HA 0.700 4.864 4.170 -0.010 0.000 0.295 13 I C -0.601 175.517 176.117 0.002 0.000 1.049 13 I CA -1.201 60.103 61.300 0.007 0.000 1.063 13 I CB 2.121 40.120 38.000 -0.001 0.000 1.248 13 I HN 0.371 8.581 8.210 0.000 0.000 0.424 14 K N 6.725 127.127 120.400 0.004 0.000 2.339 14 K HA 0.650 4.964 4.320 -0.010 0.000 0.264 14 K C -1.708 174.889 176.600 -0.005 0.000 0.986 14 K CA -0.658 55.629 56.287 -0.000 0.000 0.866 14 K CB 1.785 34.287 32.500 0.004 0.000 1.103 14 K HN 0.866 9.116 8.250 0.000 0.000 0.441 15 I N 3.334 123.895 120.570 -0.014 0.000 2.548 15 I HA 0.319 4.483 4.170 -0.010 0.000 0.287 15 I C 0.368 176.467 176.117 -0.031 0.000 1.103 15 I CA 0.062 61.348 61.300 -0.024 0.000 1.049 15 I CB 1.459 39.438 38.000 -0.034 0.000 1.232 15 I HN 0.924 9.134 8.210 0.000 0.000 0.429 16 G N 4.696 113.479 108.800 -0.029 0.000 2.258 16 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.274 16 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.274 16 G C 1.048 175.936 174.900 -0.019 0.000 1.021 16 G CA 0.626 45.709 45.100 -0.029 0.000 0.798 16 G HN 2.013 10.303 8.290 0.000 0.000 0.507 17 G N -2.156 106.636 108.800 -0.013 0.000 2.258 17 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.233 17 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.233 17 G C 0.342 175.236 174.900 -0.010 0.000 1.006 17 G CA 0.983 46.077 45.100 -0.009 0.000 0.620 17 G HN 1.201 9.491 8.290 0.000 0.000 0.511 18 Q N 0.449 120.240 119.800 -0.015 0.000 2.259 18 Q HA 0.700 5.034 4.340 -0.010 0.000 0.246 18 Q C -0.001 175.992 176.000 -0.012 0.000 0.920 18 Q CA -0.384 55.410 55.803 -0.015 0.000 0.895 18 Q CB 1.452 30.178 28.738 -0.021 0.000 1.220 18 Q HN 0.192 8.462 8.270 0.000 0.000 0.439 19 L N 2.582 123.799 121.223 -0.009 0.000 2.296 19 L HA 0.560 4.894 4.340 -0.010 0.000 0.286 19 L C -0.184 176.681 176.870 -0.008 0.000 1.023 19 L CA -0.059 54.777 54.840 -0.006 0.000 0.812 19 L CB 0.715 42.772 42.059 -0.003 0.000 1.223 19 L HN 0.679 8.909 8.230 0.000 0.000 0.421 20 K N 2.231 122.627 120.400 -0.008 0.000 2.499 20 K HA 0.563 4.877 4.320 -0.010 0.000 0.277 20 K C -1.085 175.511 176.600 -0.006 0.000 1.025 20 K CA -0.912 55.370 56.287 -0.009 0.000 0.900 20 K CB 2.620 35.111 32.500 -0.015 0.000 1.494 20 K HN 0.400 8.650 8.250 0.000 0.000 0.442 21 E N 0.129 120.325 120.200 -0.007 0.000 2.212 21 E HA 0.638 4.982 4.350 -0.010 0.000 0.268 21 E C -1.430 175.165 176.600 -0.008 0.000 0.902 21 E CA -0.790 55.608 56.400 -0.004 0.000 0.779 21 E CB 2.251 31.950 29.700 -0.002 0.000 1.172 21 E HN 0.607 8.967 8.360 0.000 0.000 0.409 22 A N 2.933 125.748 122.820 -0.008 0.000 2.539 22 A HA 0.457 4.771 4.320 -0.010 0.000 0.296 22 A C -1.486 176.091 177.584 -0.011 0.000 1.073 22 A CA -0.723 51.306 52.037 -0.012 0.000 0.700 22 A CB 1.387 20.379 19.000 -0.014 0.000 1.296 22 A HN 0.536 8.686 8.150 0.000 0.000 0.405 23 L N 2.379 123.593 121.223 -0.015 0.000 2.290 23 L HA 0.386 4.720 4.340 -0.010 0.000 0.284 23 L C -1.174 175.684 176.870 -0.020 0.000 1.078 23 L CA -0.578 54.252 54.840 -0.016 0.000 0.815 23 L CB 0.736 42.784 42.059 -0.018 0.000 1.162 23 L HN 0.606 8.836 8.230 0.000 0.000 0.435 24 L N 5.665 126.876 121.223 -0.021 0.000 2.433 24 L HA 0.227 4.561 4.340 -0.010 0.000 0.284 24 L C 0.180 177.034 176.870 -0.026 0.000 1.120 24 L CA 0.357 55.182 54.840 -0.025 0.000 0.879 24 L CB -0.302 41.740 42.059 -0.027 0.000 1.232 24 L HN 0.499 8.729 8.230 0.000 0.000 0.454 25 D N 1.699 122.083 120.400 -0.027 0.000 2.443 25 D HA 0.130 4.764 4.640 -0.010 0.000 0.221 25 D C 1.235 177.519 176.300 -0.027 0.000 1.097 25 D CA -0.013 53.970 54.000 -0.028 0.000 0.865 25 D CB 1.230 42.012 40.800 -0.029 0.000 1.034 25 D HN 0.618 8.988 8.370 0.000 0.000 0.511 26 T N 0.207 114.745 114.554 -0.026 0.000 2.821 26 T HA -0.050 4.293 4.350 -0.010 0.000 0.267 26 T C 1.739 176.426 174.700 -0.022 0.000 1.046 26 T CA 0.693 62.780 62.100 -0.021 0.000 1.139 26 T CB -0.091 68.768 68.868 -0.016 0.000 0.871 26 T HN 0.345 8.585 8.240 0.000 0.000 0.454 27 G N 0.965 109.748 108.800 -0.028 0.000 3.210 27 G HA2 0.496 4.450 3.960 -0.010 0.000 0.220 27 G HA3 0.496 4.450 3.960 -0.010 0.000 0.220 27 G C 0.227 175.106 174.900 -0.035 0.000 1.200 27 G CA 0.008 45.089 45.100 -0.031 0.000 0.834 27 G HN 0.844 9.134 8.290 0.000 0.000 0.524 28 A N -0.063 122.739 122.820 -0.031 0.000 2.343 28 A HA 0.598 4.912 4.320 -0.010 0.000 0.316 28 A C 0.262 177.830 177.584 -0.026 0.000 1.104 28 A CA -0.608 51.409 52.037 -0.034 0.000 0.768 28 A CB 1.304 20.285 19.000 -0.033 0.000 1.213 28 A HN 0.044 8.194 8.150 0.000 0.000 0.456 29 D N 0.561 120.945 120.400 -0.027 0.000 2.327 29 D HA 0.072 4.706 4.640 -0.010 0.000 0.205 29 D C -0.308 175.985 176.300 -0.012 0.000 0.989 29 D CA 1.071 55.060 54.000 -0.017 0.000 0.873 29 D CB 0.419 41.210 40.800 -0.015 0.000 0.955 29 D HN 0.575 8.945 8.370 0.000 0.000 0.515 30 D N -0.295 120.095 120.400 -0.016 0.000 2.423 30 D HA 0.347 4.981 4.640 -0.010 0.000 0.235 30 D C -0.488 175.805 176.300 -0.013 0.000 1.011 30 D CA -0.431 53.564 54.000 -0.009 0.000 0.963 30 D CB 2.000 42.797 40.800 -0.006 0.000 1.349 30 D HN -0.298 8.072 8.370 0.000 0.000 0.508 31 S N 0.163 115.859 115.700 -0.006 0.000 2.489 31 S HA 0.645 5.109 4.470 -0.010 0.000 0.291 31 S C 0.024 174.618 174.600 -0.010 0.000 1.151 31 S CA -0.626 57.568 58.200 -0.010 0.000 1.082 31 S CB 0.774 63.969 63.200 -0.007 0.000 1.019 31 S HN 0.229 8.539 8.310 0.000 0.000 0.492 32 I N 2.041 122.600 120.570 -0.018 0.000 2.533 32 I HA 0.501 4.665 4.170 -0.010 0.000 0.290 32 I C -1.023 175.077 176.117 -0.028 0.000 1.056 32 I CA -0.970 60.317 61.300 -0.022 0.000 1.057 32 I CB 1.962 39.946 38.000 -0.026 0.000 1.240 32 I HN 0.218 8.428 8.210 0.000 0.000 0.423 33 V N 4.395 124.288 119.914 -0.036 0.000 2.495 33 V HA 0.560 4.673 4.120 -0.010 0.000 0.298 33 V C 0.422 176.490 176.094 -0.043 0.000 1.031 33 V CA -0.674 61.600 62.300 -0.043 0.000 0.871 33 V CB 1.912 33.699 31.823 -0.060 0.000 0.988 33 V HN 0.873 9.063 8.190 0.000 0.000 0.432 34 A N 3.842 126.640 122.820 -0.036 0.000 2.484 34 A HA 0.496 4.810 4.320 -0.010 0.000 0.268 34 A C 1.259 178.821 177.584 -0.036 0.000 1.114 34 A CA 0.428 52.446 52.037 -0.033 0.000 0.780 34 A CB -0.345 18.640 19.000 -0.026 0.000 1.061 34 A HN 1.801 9.951 8.150 0.000 0.000 0.505 35 G N 1.978 110.755 108.800 -0.038 0.000 2.465 35 G HA2 -0.030 3.924 3.960 -0.010 0.000 0.310 35 G HA3 -0.030 3.924 3.960 -0.010 0.000 0.310 35 G C -0.211 174.667 174.900 -0.037 0.000 0.299 35 G CA 0.779 45.856 45.100 -0.038 0.000 1.113 35 G HN 0.713 9.003 8.290 0.000 0.000 0.469 36 I N -0.328 120.212 120.570 -0.051 0.000 3.002 36 I HA 0.389 4.553 4.170 -0.010 0.000 0.310 36 I C 0.232 176.311 176.117 -0.065 0.000 1.087 36 I CA -1.677 59.592 61.300 -0.051 0.000 1.017 36 I CB 2.092 40.059 38.000 -0.056 0.000 1.226 36 I HN 0.411 8.621 8.210 0.000 0.000 0.443 37 E N 4.553 124.724 120.200 -0.048 0.000 2.299 37 E HA 0.336 4.680 4.350 -0.010 0.000 0.272 37 E C -1.617 174.935 176.600 -0.080 0.000 1.043 37 E CA -0.157 56.219 56.400 -0.039 0.000 0.895 37 E CB 0.481 30.174 29.700 -0.012 0.000 1.011 37 E HN 0.252 8.612 8.360 0.000 0.000 0.432 38 L N 7.040 128.197 121.223 -0.110 0.000 2.470 38 L HA 0.423 4.756 4.340 -0.010 0.000 0.268 38 L C -2.313 174.553 176.870 -0.006 0.000 0.964 38 L CA -1.881 52.844 54.840 -0.192 0.000 0.839 38 L CB 1.630 43.325 42.059 -0.607 0.000 1.276 38 L HN 0.588 8.818 8.230 0.000 0.000 0.403 39 P HA 0.634 5.054 4.420 0.000 0.000 0.292 39 P C -0.078 177.371 177.300 0.247 0.000 1.287 39 P CA 0.140 63.330 63.100 0.150 0.000 0.800 39 P CB 2.381 34.129 31.700 0.081 0.000 0.945 40 G N 1.647 110.601 108.800 0.257 0.000 2.236 40 G HA2 -0.014 3.940 3.960 -0.010 0.000 0.231 40 G HA3 -0.014 3.940 3.960 -0.010 0.000 0.231 40 G C -1.320 173.647 174.900 0.112 0.000 1.334 40 G CA -0.781 44.434 45.100 0.192 0.000 1.137 40 G HN 0.782 9.072 8.290 0.000 0.000 0.482 41 R N -0.014 120.478 120.500 -0.014 0.000 2.691 41 R HA 0.744 5.078 4.340 -0.010 0.000 0.259 41 R C -0.684 175.418 176.300 -0.331 0.000 1.048 41 R CA -0.438 55.505 56.100 -0.262 0.000 1.086 41 R CB 1.193 31.379 30.300 -0.190 0.000 1.166 41 R HN 1.108 9.378 8.270 0.000 0.000 0.526 42 W N 0.792 121.892 121.300 -0.333 0.000 3.059 42 W HA 0.396 5.051 4.660 -0.007 0.000 0.329 42 W C -1.692 174.699 176.519 -0.213 0.000 1.246 42 W CA -0.952 56.141 57.345 -0.420 0.000 1.190 42 W CB 0.576 29.589 29.460 -0.745 0.000 1.423 42 W HN 0.291 8.471 8.180 0.000 0.000 0.571 43 K N 2.272 122.822 120.400 0.250 0.000 2.156 43 K HA 0.438 4.752 4.320 -0.010 0.000 0.254 43 K C -2.293 174.501 176.600 0.324 0.000 0.950 43 K CA -1.743 54.668 56.287 0.206 0.000 0.849 43 K CB 2.430 34.987 32.500 0.095 0.000 1.100 43 K HN 0.053 8.303 8.250 0.000 0.000 0.434 44 P HA 0.075 4.495 4.420 0.000 0.000 0.268 44 P C -0.765 176.595 177.300 0.101 0.000 1.205 44 P CA -0.060 63.142 63.100 0.168 0.000 0.771 44 P CB 0.827 32.627 31.700 0.167 0.000 0.858 45 K N 2.580 123.021 120.400 0.067 0.000 2.568 45 K HA 0.690 5.004 4.320 -0.010 0.000 0.273 45 K C -1.845 174.797 176.600 0.069 0.000 0.951 45 K CA -0.689 55.639 56.287 0.067 0.000 0.854 45 K CB 1.788 34.324 32.500 0.061 0.000 1.424 45 K HN 0.480 8.730 8.250 0.000 0.000 0.427 46 M N 4.034 123.698 119.600 0.107 0.000 2.277 46 M HA 0.571 5.045 4.480 -0.010 0.000 0.282 46 M C -1.709 174.727 176.300 0.226 0.000 1.074 46 M CA -0.710 54.692 55.300 0.170 0.000 0.954 46 M CB 1.857 34.574 32.600 0.194 0.000 1.672 46 M HN 0.494 8.784 8.290 0.000 0.000 0.471 47 V N 1.476 121.451 119.914 0.103 0.000 3.007 47 V HA 1.004 5.118 4.120 -0.010 0.000 0.311 47 V C 0.079 175.838 176.094 -0.559 0.000 1.120 47 V CA -0.731 61.504 62.300 -0.109 0.000 0.980 47 V CB 1.402 33.163 31.823 -0.103 0.000 1.033 47 V HN 0.897 9.087 8.190 0.000 0.000 0.429 48 G N 0.006 108.199 108.800 -1.012 0.000 2.476 48 G HA2 0.681 4.634 3.960 -0.010 0.000 0.269 48 G HA3 0.681 4.634 3.960 -0.010 0.000 0.269 48 G C -0.049 174.531 174.900 -0.533 0.000 1.195 48 G CA 0.035 44.361 45.100 -1.291 0.000 0.843 48 G HN 1.469 9.759 8.290 0.000 0.000 0.545 49 G N -0.431 108.126 108.800 -0.405 0.000 2.725 49 G HA2 0.581 4.535 3.960 -0.010 0.000 0.288 49 G HA3 0.581 4.535 3.960 -0.010 0.000 0.288 49 G C -0.369 174.449 174.900 -0.137 0.000 1.399 49 G CA -0.948 44.030 45.100 -0.204 0.000 0.859 49 G HN 1.092 9.382 8.290 0.000 0.000 0.479 50 I N -1.268 119.251 120.570 -0.084 0.000 2.588 50 I HA 0.541 4.705 4.170 -0.010 0.000 0.283 50 I C 1.210 177.307 176.117 -0.033 0.000 1.119 50 I CA 0.509 61.779 61.300 -0.051 0.000 1.419 50 I CB 0.932 38.908 38.000 -0.039 0.000 1.394 50 I HN 1.272 9.482 8.210 0.000 0.000 0.562 51 G N 2.836 111.629 108.800 -0.012 0.000 2.198 51 G HA2 0.153 4.107 3.960 -0.010 0.000 0.260 51 G HA3 0.153 4.107 3.960 -0.010 0.000 0.260 51 G C 0.319 175.230 174.900 0.018 0.000 1.025 51 G CA 0.131 45.234 45.100 0.005 0.000 0.769 51 G HN 1.958 10.248 8.290 0.000 0.000 0.507 52 G N -1.993 106.824 108.800 0.028 0.000 2.351 52 G HA2 0.574 4.527 3.960 -0.010 0.000 0.279 52 G HA3 0.574 4.527 3.960 -0.010 0.000 0.279 52 G C -1.463 173.481 174.900 0.073 0.000 1.297 52 G CA -0.268 44.880 45.100 0.079 0.000 0.886 52 G HN 1.037 9.327 8.290 0.000 0.000 0.493 53 F N 0.373 120.318 119.950 -0.008 0.000 2.604 53 F HA 0.677 5.198 4.527 -0.010 0.000 0.316 53 F C 0.079 175.872 175.800 -0.011 0.000 1.136 53 F CA -0.709 57.286 58.000 -0.008 0.000 0.989 53 F CB 2.089 41.086 39.000 -0.006 0.000 1.258 53 F HN 0.636 8.936 8.300 0.000 0.000 0.451 54 I N 0.474 121.112 120.570 0.114 0.000 2.689 54 I HA 0.602 4.766 4.170 -0.010 0.000 0.299 54 I C -1.182 174.980 176.117 0.076 0.000 1.059 54 I CA -1.104 60.239 61.300 0.071 0.000 1.055 54 I CB 2.171 40.177 38.000 0.009 0.000 1.243 54 I HN 0.458 8.668 8.210 0.000 0.000 0.425 55 K N 4.426 124.851 120.400 0.042 0.000 2.276 55 K HA 0.582 4.896 4.320 -0.010 0.000 0.285 55 K C -0.707 175.876 176.600 -0.029 0.000 1.062 55 K CA -0.497 55.800 56.287 0.017 0.000 0.918 55 K CB 1.021 33.521 32.500 -0.001 0.000 1.055 55 K HN 0.626 8.876 8.250 0.000 0.000 0.477 56 V N 1.072 120.967 119.914 -0.031 0.000 3.126 56 V HA 0.630 4.743 4.120 -0.010 0.000 0.314 56 V C -0.685 175.347 176.094 -0.102 0.000 1.138 56 V CA -1.309 60.955 62.300 -0.060 0.000 1.034 56 V CB 1.881 33.694 31.823 -0.018 0.000 1.075 56 V HN 0.673 8.863 8.190 0.000 0.000 0.442 57 R N 1.023 121.446 120.500 -0.128 0.000 2.393 57 R HA 0.441 4.775 4.340 -0.010 0.000 0.315 57 R C -0.681 175.647 176.300 0.047 0.000 0.952 57 R CA -0.451 55.534 56.100 -0.192 0.000 0.842 57 R CB 1.907 31.869 30.300 -0.564 0.000 1.163 57 R HN 0.877 9.147 8.270 0.000 0.000 0.450 58 Q N 3.681 123.521 119.800 0.067 0.000 2.452 58 Q HA 0.105 4.439 4.340 -0.010 0.000 0.230 58 Q C -1.255 174.824 176.000 0.131 0.000 1.180 58 Q CA -0.102 55.771 55.803 0.116 0.000 0.914 58 Q CB 0.247 29.039 28.738 0.091 0.000 1.408 58 Q HN 0.471 8.741 8.270 0.000 0.000 0.520 59 Y N 2.139 122.499 120.300 0.100 0.000 2.320 59 Y HA 0.269 4.817 4.550 -0.003 0.000 0.334 59 Y C -0.305 175.636 175.900 0.068 0.000 1.055 59 Y CA -0.445 57.719 58.100 0.107 0.000 1.143 59 Y CB 1.374 39.888 38.460 0.090 0.000 1.193 59 Y HN 0.569 8.849 8.280 0.000 0.000 0.477 60 D N 1.622 122.148 120.400 0.210 0.000 2.342 60 D HA 0.331 4.964 4.640 -0.010 0.000 0.243 60 D C -1.057 175.312 176.300 0.115 0.000 1.019 60 D CA -0.546 53.532 54.000 0.129 0.000 0.864 60 D CB 1.106 41.957 40.800 0.085 0.000 1.315 60 D HN 0.445 8.815 8.370 0.000 0.000 0.468 61 Q N 0.630 120.479 119.800 0.081 0.000 2.464 61 Q HA -0.158 4.176 4.340 -0.010 0.000 0.304 61 Q C -0.854 175.183 176.000 0.060 0.000 1.401 61 Q CA 0.396 56.236 55.803 0.061 0.000 0.806 61 Q CB -0.996 27.774 28.738 0.053 0.000 1.134 61 Q HN 0.435 8.705 8.270 0.000 0.000 0.411 62 I N 1.507 122.111 120.570 0.056 0.000 2.321 62 I HA 0.249 4.413 4.170 -0.010 0.000 0.291 62 I C 0.568 176.696 176.117 0.019 0.000 0.998 62 I CA -0.682 60.637 61.300 0.033 0.000 1.227 62 I CB 1.260 39.268 38.000 0.014 0.000 1.368 62 I HN 0.305 8.515 8.210 0.000 0.000 0.466 63 L N 7.787 129.018 121.223 0.014 0.000 2.380 63 L HA 0.408 4.742 4.340 -0.010 0.000 0.273 63 L C -0.745 176.128 176.870 0.005 0.000 1.138 63 L CA 0.321 55.169 54.840 0.013 0.000 0.832 63 L CB 0.882 42.949 42.059 0.013 0.000 1.124 63 L HN 0.308 8.538 8.230 0.000 0.000 0.454 64 I N 4.327 124.903 120.570 0.010 0.000 2.656 64 I HA 0.346 4.509 4.170 -0.010 0.000 0.292 64 I C -0.498 175.632 176.117 0.021 0.000 1.144 64 I CA -0.517 60.788 61.300 0.008 0.000 1.038 64 I CB 2.023 40.026 38.000 0.005 0.000 1.244 64 I HN 0.576 8.786 8.210 0.000 0.000 0.420 65 E N 5.865 126.079 120.200 0.023 0.000 2.256 65 E HA 0.454 4.798 4.350 -0.010 0.000 0.243 65 E C -0.690 175.938 176.600 0.047 0.000 0.925 65 E CA -0.352 56.072 56.400 0.039 0.000 0.748 65 E CB 1.589 31.304 29.700 0.025 0.000 1.206 65 E HN 0.426 8.786 8.360 0.000 0.000 0.428 66 I N 2.534 123.143 120.570 0.065 0.000 2.278 66 I HA 0.042 4.205 4.170 -0.010 0.000 0.296 66 I C 0.387 176.575 176.117 0.117 0.000 1.121 66 I CA -0.337 60.996 61.300 0.055 0.000 1.267 66 I CB 0.575 38.584 38.000 0.015 0.000 1.447 66 I HN 0.683 8.893 8.210 0.000 0.000 0.509 67 C N 5.807 125.168 119.300 0.101 0.000 4.067 67 C HA -0.170 4.284 4.460 -0.010 0.000 0.305 67 C C 1.658 176.756 174.990 0.180 0.000 1.305 67 C CA 0.235 59.334 59.018 0.134 0.000 2.111 67 C CB -2.231 25.593 27.740 0.139 0.000 1.339 67 C HN 1.344 9.574 8.230 0.000 0.000 0.668 68 G N 1.176 110.021 108.800 0.076 0.000 2.353 68 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.258 68 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.258 68 G C -0.143 174.741 174.900 -0.027 0.000 1.013 68 G CA 1.096 46.191 45.100 -0.007 0.000 0.622 68 G HN 1.415 9.705 8.290 0.000 0.000 0.535 69 H N 1.063 120.134 119.070 0.001 0.000 2.646 69 H HA 0.624 5.174 4.556 -0.010 0.000 0.325 69 H C 0.453 175.782 175.328 0.001 0.000 1.075 69 H CA 0.108 56.157 56.048 0.002 0.000 1.421 69 H CB 0.937 30.700 29.762 0.002 0.000 1.461 69 H HN 0.201 8.481 8.280 0.000 0.000 0.525 70 K N 1.534 121.992 120.400 0.096 0.000 2.143 70 K HA 0.744 5.058 4.320 -0.010 0.000 0.272 70 K C -0.699 175.936 176.600 0.060 0.000 1.001 70 K CA -0.529 55.793 56.287 0.058 0.000 0.915 70 K CB 1.538 34.057 32.500 0.032 0.000 1.047 70 K HN 0.741 8.991 8.250 0.000 0.000 0.458 71 A N 2.741 125.587 122.820 0.042 0.000 2.520 71 A HA 0.662 4.976 4.320 -0.010 0.000 0.298 71 A C -1.316 176.283 177.584 0.025 0.000 1.051 71 A CA -0.675 51.382 52.037 0.032 0.000 0.690 71 A CB 0.891 19.907 19.000 0.027 0.000 1.281 71 A HN 0.630 8.780 8.150 0.000 0.000 0.402 72 I N 2.174 122.759 120.570 0.024 0.000 2.410 72 I HA 0.637 4.801 4.170 -0.010 0.000 0.286 72 I C 0.556 176.689 176.117 0.026 0.000 1.009 72 I CA -0.107 61.207 61.300 0.025 0.000 1.111 72 I CB 1.938 39.953 38.000 0.025 0.000 1.262 72 I HN 0.926 9.136 8.210 0.000 0.000 0.443 73 G N 3.568 112.385 108.800 0.029 0.000 2.650 73 G HA2 0.395 4.349 3.960 -0.010 0.000 0.310 73 G HA3 0.395 4.349 3.960 -0.010 0.000 0.310 73 G C -1.207 173.720 174.900 0.045 0.000 1.270 73 G CA -0.358 44.761 45.100 0.033 0.000 0.810 73 G HN 0.298 8.588 8.290 0.000 0.000 0.493 74 T N 0.541 115.123 114.554 0.047 0.000 2.780 74 T HA 0.532 4.875 4.350 -0.010 0.000 0.294 74 T C -0.398 174.337 174.700 0.058 0.000 0.949 74 T CA -0.074 62.066 62.100 0.067 0.000 1.074 74 T CB 1.323 70.226 68.868 0.059 0.000 0.910 74 T HN 0.493 8.733 8.240 0.000 0.000 0.501 75 V N 5.043 125.004 119.914 0.079 0.000 2.577 75 V HA 0.418 4.531 4.120 -0.010 0.000 0.303 75 V C -0.291 175.854 176.094 0.086 0.000 1.042 75 V CA -0.946 61.379 62.300 0.042 0.000 0.872 75 V CB 1.665 33.480 31.823 -0.014 0.000 0.998 75 V HN 0.748 8.938 8.190 0.000 0.000 0.423 76 L N 4.742 126.000 121.223 0.058 0.000 2.307 76 L HA 0.676 5.010 4.340 -0.010 0.000 0.282 76 L C -0.467 176.419 176.870 0.027 0.000 1.051 76 L CA -0.786 54.100 54.840 0.076 0.000 0.804 76 L CB 1.734 43.816 42.059 0.038 0.000 1.197 76 L HN 0.325 8.555 8.230 0.000 0.000 0.431 77 V N 1.979 121.917 119.914 0.040 0.000 2.417 77 V HA 0.885 4.999 4.120 -0.010 0.000 0.291 77 V C 0.378 176.450 176.094 -0.036 0.000 1.024 77 V CA -0.150 62.134 62.300 -0.026 0.000 0.861 77 V CB 1.349 33.138 31.823 -0.057 0.000 0.985 77 V HN 0.975 9.165 8.190 0.000 0.000 0.436 78 G N 5.035 113.809 108.800 -0.043 0.000 2.550 78 G HA2 0.529 4.483 3.960 -0.010 0.000 0.293 78 G HA3 0.529 4.483 3.960 -0.010 0.000 0.293 78 G C -3.172 171.705 174.900 -0.039 0.000 1.402 78 G CA -0.904 44.168 45.100 -0.048 0.000 0.784 78 G HN 0.415 8.705 8.290 0.000 0.000 0.482 79 P HA 0.184 4.604 4.420 0.000 0.000 0.238 79 P C 0.138 177.424 177.300 -0.023 0.000 1.714 79 P CA 0.291 63.376 63.100 -0.026 0.000 0.908 79 P CB 0.163 31.850 31.700 -0.022 0.000 1.893 80 T N 0.704 115.243 114.554 -0.026 0.000 2.909 80 T HA 0.295 4.639 4.350 -0.010 0.000 0.286 80 T C -1.070 173.616 174.700 -0.023 0.000 1.002 80 T CA -2.163 59.921 62.100 -0.026 0.000 1.074 80 T CB 0.639 69.489 68.868 -0.029 0.000 0.984 80 T HN 0.035 8.275 8.240 0.000 0.000 0.495 81 P HA 0.166 4.586 4.420 0.000 0.000 0.218 81 P C 0.319 177.608 177.300 -0.018 0.000 1.152 81 P CA 0.362 63.451 63.100 -0.018 0.000 0.826 81 P CB 0.302 31.993 31.700 -0.016 0.000 0.790 82 I N 0.349 120.907 120.570 -0.020 0.000 2.603 82 I HA 0.304 4.468 4.170 -0.010 0.000 0.300 82 I C -0.563 175.541 176.117 -0.022 0.000 1.017 82 I CA -1.480 59.808 61.300 -0.019 0.000 1.098 82 I CB 1.663 39.652 38.000 -0.019 0.000 1.279 82 I HN -0.257 7.953 8.210 0.000 0.000 0.437 83 N N 6.699 125.386 118.700 -0.021 0.000 2.444 83 N HA 0.458 5.191 4.740 -0.010 0.000 0.271 83 N C -0.974 174.523 175.510 -0.022 0.000 1.069 83 N CA -0.044 52.992 53.050 -0.023 0.000 0.965 83 N CB 1.132 39.606 38.487 -0.022 0.000 1.092 83 N HN 0.373 8.753 8.380 0.000 0.000 0.476 84 I N 2.183 122.739 120.570 -0.024 0.000 2.493 84 I HA 0.348 4.512 4.170 -0.010 0.000 0.298 84 I C -0.197 175.906 176.117 -0.022 0.000 0.998 84 I CA -0.613 60.673 61.300 -0.024 0.000 1.137 84 I CB 1.709 39.692 38.000 -0.028 0.000 1.310 84 I HN 0.198 8.408 8.210 0.000 0.000 0.445 85 I N 4.856 125.413 120.570 -0.021 0.000 2.405 85 I HA 0.384 4.548 4.170 -0.010 0.000 0.280 85 I C 0.634 176.738 176.117 -0.021 0.000 1.027 85 I CA -0.091 61.197 61.300 -0.020 0.000 1.161 85 I CB 0.618 38.606 38.000 -0.021 0.000 1.300 85 I HN 0.660 8.870 8.210 0.000 0.000 0.463 86 G N 5.266 114.055 108.800 -0.019 0.000 2.537 86 G HA2 0.365 4.319 3.960 -0.010 0.000 0.297 86 G HA3 0.365 4.319 3.960 -0.010 0.000 0.297 86 G C 0.940 175.830 174.900 -0.016 0.000 1.310 86 G CA -0.477 44.612 45.100 -0.019 0.000 1.027 86 G HN 0.558 8.848 8.290 0.000 0.000 0.505 87 R N 0.188 120.679 120.500 -0.015 0.000 2.139 87 R HA -0.165 4.169 4.340 -0.010 0.000 0.243 87 R C 2.323 178.618 176.300 -0.008 0.000 1.145 87 R CA 1.546 57.639 56.100 -0.012 0.000 0.976 87 R CB -0.206 30.088 30.300 -0.010 0.000 0.866 87 R HN 0.711 8.981 8.270 0.000 0.000 0.449 88 N N 0.940 119.637 118.700 -0.004 0.000 2.430 88 N HA -0.188 4.546 4.740 -0.010 0.000 0.186 88 N C 1.403 176.914 175.510 0.001 0.000 1.032 88 N CA 1.380 54.431 53.050 0.001 0.000 0.893 88 N CB -0.091 38.400 38.487 0.007 0.000 0.957 88 N HN 0.327 8.707 8.380 0.000 0.000 0.442 89 L N -0.534 120.686 121.223 -0.005 0.000 2.577 89 L HA 0.262 4.596 4.340 -0.010 0.000 0.225 89 L C 2.212 179.071 176.870 -0.018 0.000 1.053 89 L CA -0.049 54.786 54.840 -0.007 0.000 0.866 89 L CB 0.066 42.121 42.059 -0.008 0.000 1.132 89 L HN -0.043 8.187 8.230 0.000 0.000 0.486 90 L N 0.014 121.223 121.223 -0.023 0.000 2.201 90 L HA -0.141 4.193 4.340 -0.010 0.000 0.212 90 L C 2.667 179.519 176.870 -0.031 0.000 1.105 90 L CA 1.726 56.545 54.840 -0.035 0.000 0.775 90 L CB -0.908 41.133 42.059 -0.031 0.000 0.913 90 L HN 0.432 8.662 8.230 0.000 0.000 0.440 91 T N -3.616 110.927 114.554 -0.018 0.000 2.857 91 T HA -0.171 4.173 4.350 -0.010 0.000 0.266 91 T C 1.796 176.489 174.700 -0.011 0.000 1.048 91 T CA 0.688 62.781 62.100 -0.013 0.000 1.139 91 T CB -0.200 68.664 68.868 -0.006 0.000 0.874 91 T HN 0.329 8.569 8.240 0.000 0.000 0.455 92 Q N 1.126 120.921 119.800 -0.008 0.000 2.050 92 Q HA -0.017 4.317 4.340 -0.010 0.000 0.202 92 Q C 2.503 178.502 176.000 -0.001 0.000 0.980 92 Q CA 1.756 57.560 55.803 0.001 0.000 0.840 92 Q CB -0.480 28.262 28.738 0.007 0.000 0.898 92 Q HN 0.829 9.099 8.270 0.000 0.000 0.424 93 I N -3.092 117.461 120.570 -0.028 0.000 3.444 93 I HA 0.222 4.386 4.170 -0.010 0.000 0.287 93 I C 0.830 176.903 176.117 -0.073 0.000 1.302 93 I CA 0.711 61.970 61.300 -0.067 0.000 1.368 93 I CB -0.498 37.392 38.000 -0.183 0.000 1.048 93 I HN 0.204 8.414 8.210 0.000 0.000 0.487 94 G N 1.684 110.460 108.800 -0.040 0.000 2.225 94 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.264 94 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.264 94 G C 0.122 174.997 174.900 -0.042 0.000 1.060 94 G CA 0.098 45.181 45.100 -0.029 0.000 0.833 94 G HN 0.634 8.924 8.290 0.000 0.000 0.498 95 C N 1.925 121.194 119.300 -0.052 0.000 2.435 95 C HA 0.858 5.312 4.460 -0.010 0.000 0.375 95 C C 1.129 176.103 174.990 -0.025 0.000 1.281 95 C CA 0.654 59.643 59.018 -0.048 0.000 1.963 95 C CB -0.291 27.414 27.740 -0.058 0.000 2.490 95 C HN 1.061 9.291 8.230 0.000 0.000 0.557 96 T N 4.388 118.932 114.554 -0.017 0.000 2.916 96 T HA 0.664 5.008 4.350 -0.010 0.000 0.292 96 T C -0.945 173.760 174.700 0.009 0.000 1.064 96 T CA -0.859 61.238 62.100 -0.006 0.000 1.011 96 T CB 1.467 70.329 68.868 -0.011 0.000 1.152 96 T HN 0.582 8.822 8.240 0.000 0.000 0.510 97 L N 1.631 122.871 121.223 0.028 0.000 2.329 97 L HA 0.614 4.947 4.340 -0.010 0.000 0.279 97 L C -0.827 176.097 176.870 0.090 0.000 1.014 97 L CA -0.566 54.319 54.840 0.074 0.000 0.814 97 L CB 1.192 43.311 42.059 0.101 0.000 1.257 97 L HN 0.792 9.022 8.230 0.000 0.000 0.424 98 N N 4.938 123.714 118.700 0.126 0.000 2.235 98 N HA 0.718 5.452 4.740 -0.010 0.000 0.293 98 N C -1.471 174.178 175.510 0.231 0.000 1.083 98 N CA -0.227 52.873 53.050 0.083 0.000 0.801 98 N CB 2.579 41.083 38.487 0.028 0.000 1.559 98 N HN 0.506 8.886 8.380 0.000 0.000 0.472 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 8.300 8.300 0.000 0.000 0.574