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 1a9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIHGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.324 177.300 0.041 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.738 31.700 0.063 0.000 0.726 2 Q N 0.890 120.713 119.800 0.039 0.000 2.337 2 Q HA 0.737 5.077 4.340 0.000 0.000 0.270 2 Q C -1.453 174.570 176.000 0.039 0.000 1.043 2 Q CA -0.624 55.200 55.803 0.036 0.000 0.794 2 Q CB 1.338 30.099 28.738 0.039 0.000 1.281 2 Q HN 0.415 8.685 8.270 -0.000 0.000 0.446 3 I N 2.707 123.296 120.570 0.031 0.000 2.509 3 I HA 0.411 4.581 4.170 0.000 0.000 0.293 3 I C 0.090 176.220 176.117 0.022 0.000 1.020 3 I CA -0.832 60.486 61.300 0.030 0.000 1.088 3 I CB 2.287 40.297 38.000 0.017 0.000 1.267 3 I HN 0.677 8.887 8.210 -0.000 0.000 0.430 4 T N 2.713 117.290 114.554 0.039 0.000 2.936 4 T HA 0.626 4.976 4.350 0.000 0.000 0.282 4 T C 0.115 174.765 174.700 -0.082 0.000 1.003 4 T CA -0.766 61.336 62.100 0.004 0.000 1.005 4 T CB 1.628 70.594 68.868 0.164 0.000 1.097 4 T HN 0.461 8.701 8.240 -0.000 0.000 0.532 5 L N 0.029 121.076 121.223 -0.294 0.000 3.062 5 L HA 0.357 4.697 4.340 0.000 0.000 0.255 5 L C 0.776 177.432 176.870 -0.357 0.000 1.274 5 L CA -0.625 54.042 54.840 -0.288 0.000 1.047 5 L CB -0.377 41.512 42.059 -0.284 0.000 1.402 5 L HN 0.746 8.976 8.230 -0.000 0.000 0.550 6 W N 0.845 122.140 121.300 -0.008 0.000 2.467 6 W HA -0.033 4.627 4.660 0.000 0.000 0.275 6 W C 1.323 177.837 176.519 -0.009 0.000 1.239 6 W CA 0.183 57.523 57.345 -0.009 0.000 1.266 6 W CB 0.278 29.734 29.460 -0.006 0.000 1.112 6 W HN 0.260 8.440 8.180 -0.000 0.000 0.576 7 Q N -0.088 119.793 119.800 0.136 0.000 2.451 7 Q HA 0.400 4.740 4.340 0.000 0.000 0.281 7 Q C -0.377 175.637 176.000 0.023 0.000 1.099 7 Q CA -1.136 54.713 55.803 0.077 0.000 0.806 7 Q CB 1.019 29.809 28.738 0.087 0.000 1.419 7 Q HN -0.020 8.250 8.270 -0.000 0.000 0.427 8 R N 1.864 122.371 120.500 0.012 0.000 2.494 8 R HA 0.045 4.385 4.340 0.000 0.000 0.291 8 R C -1.767 174.533 176.300 -0.000 0.000 0.953 8 R CA -0.620 55.477 56.100 -0.004 0.000 1.098 8 R CB -0.139 30.160 30.300 -0.002 0.000 0.911 8 R HN 0.428 8.698 8.270 -0.000 0.000 0.407 9 P HA 0.040 4.460 4.420 -0.000 0.000 0.226 9 P C -0.386 176.913 177.300 -0.000 0.000 1.783 9 P CA -0.115 62.983 63.100 -0.004 0.000 0.980 9 P CB 0.125 31.816 31.700 -0.015 0.000 1.967 10 L N 1.694 122.920 121.223 0.005 0.000 2.426 10 L HA 0.305 4.645 4.340 0.000 0.000 0.271 10 L C 0.803 177.679 176.870 0.010 0.000 1.169 10 L CA -0.099 54.744 54.840 0.005 0.000 0.836 10 L CB 0.931 42.993 42.059 0.006 0.000 1.112 10 L HN 0.031 8.261 8.230 -0.000 0.000 0.465 11 V N 1.821 121.740 119.914 0.009 0.000 3.130 11 V HA 0.501 4.622 4.120 0.000 0.000 0.310 11 V C -0.273 175.828 176.094 0.013 0.000 1.158 11 V CA -0.530 61.779 62.300 0.015 0.000 1.029 11 V CB 2.929 34.764 31.823 0.020 0.000 1.057 11 V HN 0.870 9.060 8.190 -0.000 0.000 0.436 12 T N 4.907 119.471 114.554 0.016 0.000 2.749 12 T HA 0.621 4.971 4.350 0.000 0.000 0.287 12 T C -0.383 174.326 174.700 0.014 0.000 0.970 12 T CA 0.015 62.122 62.100 0.011 0.000 0.980 12 T CB 0.303 69.177 68.868 0.009 0.000 0.924 12 T HN 0.601 8.841 8.240 -0.000 0.000 0.456 13 I N 0.217 120.792 120.570 0.009 0.000 2.740 13 I HA 0.706 4.876 4.170 0.000 0.000 0.303 13 I C -0.561 175.557 176.117 0.001 0.000 1.044 13 I CA -1.086 60.219 61.300 0.009 0.000 1.064 13 I CB 2.063 40.067 38.000 0.007 0.000 1.249 13 I HN 0.288 8.498 8.210 -0.000 0.000 0.433 14 K N 5.482 125.883 120.400 0.001 0.000 2.394 14 K HA 0.526 4.846 4.320 0.000 0.000 0.260 14 K C -1.894 174.700 176.600 -0.009 0.000 0.967 14 K CA -0.643 55.641 56.287 -0.005 0.000 0.855 14 K CB 1.989 34.486 32.500 -0.004 0.000 1.101 14 K HN 0.809 9.059 8.250 -0.000 0.000 0.433 15 I N 3.058 123.618 120.570 -0.017 0.000 2.411 15 I HA 0.313 4.483 4.170 0.000 0.000 0.284 15 I C 0.394 176.491 176.117 -0.033 0.000 1.012 15 I CA 0.468 61.752 61.300 -0.027 0.000 1.119 15 I CB 1.357 39.335 38.000 -0.036 0.000 1.261 15 I HN 0.863 9.073 8.210 -0.000 0.000 0.448 16 G N 5.131 113.913 108.800 -0.030 0.000 2.371 16 G HA2 -0.008 3.952 3.960 0.000 0.000 0.299 16 G HA3 -0.008 3.952 3.960 0.000 0.000 0.299 16 G C 1.059 175.946 174.900 -0.023 0.000 1.014 16 G CA 0.512 45.595 45.100 -0.030 0.000 1.097 16 G HN 2.046 10.336 8.290 -0.000 0.000 0.512 17 G N -1.421 107.369 108.800 -0.017 0.000 2.347 17 G HA2 -0.317 3.643 3.960 0.000 0.000 0.247 17 G HA3 -0.317 3.643 3.960 0.000 0.000 0.247 17 G C 0.509 175.401 174.900 -0.014 0.000 1.037 17 G CA 1.248 46.340 45.100 -0.013 0.000 0.622 17 G HN 1.307 9.597 8.290 -0.000 0.000 0.521 18 Q N 0.209 119.999 119.800 -0.018 0.000 2.235 18 Q HA 0.678 5.018 4.340 0.000 0.000 0.250 18 Q C -0.272 175.720 176.000 -0.015 0.000 0.909 18 Q CA -0.644 55.149 55.803 -0.017 0.000 0.910 18 Q CB 0.900 29.625 28.738 -0.021 0.000 1.223 18 Q HN 0.412 8.682 8.270 -0.000 0.000 0.432 19 L N 4.224 125.440 121.223 -0.011 0.000 2.275 19 L HA 0.458 4.798 4.340 0.000 0.000 0.288 19 L C -0.298 176.567 176.870 -0.009 0.000 1.046 19 L CA -0.191 54.644 54.840 -0.009 0.000 0.805 19 L CB 0.872 42.927 42.059 -0.006 0.000 1.193 19 L HN 0.500 8.730 8.230 -0.000 0.000 0.426 20 K N 2.899 123.294 120.400 -0.008 0.000 2.466 20 K HA 0.563 4.883 4.320 0.000 0.000 0.260 20 K C -1.228 175.369 176.600 -0.005 0.000 1.011 20 K CA -0.998 55.283 56.287 -0.008 0.000 0.871 20 K CB 2.402 34.894 32.500 -0.013 0.000 1.404 20 K HN 0.373 8.623 8.250 -0.000 0.000 0.450 21 E N 0.387 120.585 120.200 -0.004 0.000 2.175 21 E HA 0.532 4.883 4.350 0.000 0.000 0.278 21 E C -1.313 175.285 176.600 -0.003 0.000 0.969 21 E CA -0.641 55.758 56.400 -0.002 0.000 0.796 21 E CB 1.884 31.583 29.700 -0.001 0.000 1.104 21 E HN 0.599 8.959 8.360 -0.000 0.000 0.395 22 A N 3.141 125.961 122.820 -0.001 0.000 2.498 22 A HA 0.573 4.893 4.320 0.000 0.000 0.298 22 A C -1.616 175.966 177.584 -0.004 0.000 1.075 22 A CA -0.706 51.328 52.037 -0.004 0.000 0.714 22 A CB 1.138 20.137 19.000 -0.003 0.000 1.299 22 A HN 0.531 8.681 8.150 -0.000 0.000 0.407 23 L N 1.667 122.886 121.223 -0.008 0.000 2.289 23 L HA 0.564 4.904 4.340 0.000 0.000 0.285 23 L C -1.077 175.785 176.870 -0.013 0.000 1.049 23 L CA -0.551 54.283 54.840 -0.011 0.000 0.804 23 L CB 0.955 43.005 42.059 -0.015 0.000 1.195 23 L HN 0.551 8.781 8.230 -0.000 0.000 0.428 24 L N 4.884 126.099 121.223 -0.014 0.000 2.369 24 L HA 0.294 4.634 4.340 0.000 0.000 0.279 24 L C -0.299 176.556 176.870 -0.024 0.000 1.108 24 L CA 0.365 55.195 54.840 -0.018 0.000 0.852 24 L CB 0.121 42.170 42.059 -0.017 0.000 1.169 24 L HN 0.557 8.787 8.230 -0.000 0.000 0.452 25 D N 1.159 121.543 120.400 -0.026 0.000 2.469 25 D HA 0.184 4.824 4.640 0.000 0.000 0.251 25 D C 1.084 177.365 176.300 -0.032 0.000 1.173 25 D CA -0.191 53.790 54.000 -0.032 0.000 0.882 25 D CB 1.312 42.092 40.800 -0.032 0.000 1.129 25 D HN 0.621 8.991 8.370 -0.000 0.000 0.549 26 T N -0.133 114.400 114.554 -0.035 0.000 3.035 26 T HA 0.045 4.395 4.350 0.000 0.000 0.268 26 T C 1.712 176.391 174.700 -0.035 0.000 1.109 26 T CA 0.672 62.753 62.100 -0.031 0.000 1.119 26 T CB 0.085 68.936 68.868 -0.029 0.000 0.900 26 T HN 0.312 8.552 8.240 -0.000 0.000 0.503 27 G N 0.776 109.550 108.800 -0.043 0.000 2.813 27 G HA2 0.465 4.425 3.960 0.000 0.000 0.209 27 G HA3 0.465 4.425 3.960 0.000 0.000 0.209 27 G C 0.522 175.391 174.900 -0.051 0.000 1.150 27 G CA 0.047 45.116 45.100 -0.050 0.000 0.785 27 G HN 0.803 9.093 8.290 -0.000 0.000 0.535 28 A N 0.584 123.379 122.820 -0.042 0.000 2.260 28 A HA 0.504 4.824 4.320 0.000 0.000 0.308 28 A C 0.781 178.350 177.584 -0.025 0.000 1.254 28 A CA -0.445 51.570 52.037 -0.037 0.000 0.874 28 A CB 0.704 19.684 19.000 -0.033 0.000 1.153 28 A HN 0.055 8.205 8.150 -0.000 0.000 0.527 29 D N 1.105 121.492 120.400 -0.022 0.000 2.097 29 D HA -0.075 4.565 4.640 0.000 0.000 0.195 29 D C 0.212 176.511 176.300 -0.003 0.000 0.989 29 D CA 1.547 55.541 54.000 -0.010 0.000 0.827 29 D CB 0.238 41.036 40.800 -0.003 0.000 0.966 29 D HN 0.625 8.995 8.370 -0.000 0.000 0.456 30 D N -0.489 119.911 120.400 -0.001 0.000 2.442 30 D HA 0.253 4.893 4.640 0.000 0.000 0.254 30 D C -0.347 175.956 176.300 0.004 0.000 1.069 30 D CA -0.199 53.806 54.000 0.008 0.000 1.017 30 D CB 1.519 42.329 40.800 0.018 0.000 1.172 30 D HN -0.218 8.152 8.370 -0.000 0.000 0.561 31 T N 0.652 115.214 114.554 0.012 0.000 2.743 31 T HA 0.412 4.762 4.350 0.000 0.000 0.292 31 T C -0.161 174.548 174.700 0.015 0.000 0.972 31 T CA -0.522 61.584 62.100 0.010 0.000 0.967 31 T CB 0.842 69.718 68.868 0.013 0.000 0.926 31 T HN 0.018 8.258 8.240 -0.000 0.000 0.459 32 V N 5.592 125.510 119.914 0.006 0.000 2.448 32 V HA 0.558 4.678 4.120 0.000 0.000 0.295 32 V C -0.244 175.850 176.094 0.000 0.000 1.025 32 V CA -0.890 61.415 62.300 0.008 0.000 0.859 32 V CB 1.471 33.294 31.823 0.001 0.000 0.988 32 V HN 0.725 8.915 8.190 -0.000 0.000 0.431 33 L N 3.384 124.608 121.223 0.001 0.000 2.333 33 L HA 0.597 4.937 4.340 0.000 0.000 0.269 33 L C 0.550 177.411 176.870 -0.015 0.000 1.010 33 L CA -0.801 54.033 54.840 -0.010 0.000 0.818 33 L CB 2.008 44.056 42.059 -0.018 0.000 1.306 33 L HN 0.830 9.060 8.230 -0.000 0.000 0.430 34 E N 0.864 121.053 120.200 -0.019 0.000 2.425 34 E HA 0.047 4.397 4.350 0.000 0.000 0.258 34 E C -0.683 175.900 176.600 -0.029 0.000 1.151 34 E CA -0.746 55.641 56.400 -0.022 0.000 0.958 34 E CB 0.549 30.237 29.700 -0.020 0.000 0.968 34 E HN 0.322 8.682 8.360 -0.000 0.000 0.451 35 E N 1.578 121.759 120.200 -0.031 0.000 2.608 35 E HA -0.038 4.312 4.350 0.000 0.000 0.259 35 E C 0.126 176.701 176.600 -0.041 0.000 0.951 35 E CA 0.992 57.369 56.400 -0.039 0.000 0.945 35 E CB 0.126 29.803 29.700 -0.038 0.000 0.916 35 E HN 0.549 8.909 8.360 -0.000 0.000 0.477 36 M N -0.781 118.789 119.600 -0.049 0.000 3.118 36 M HA 0.324 4.804 4.480 0.000 0.000 0.276 36 M C -1.294 174.964 176.300 -0.071 0.000 1.099 36 M CA -0.911 54.354 55.300 -0.058 0.000 0.802 36 M CB 1.344 33.902 32.600 -0.069 0.000 1.618 36 M HN 0.014 8.304 8.290 -0.000 0.000 0.535 37 S N 1.776 117.431 115.700 -0.076 0.000 2.449 37 S HA 0.804 5.274 4.470 0.000 0.000 0.310 37 S C -0.852 173.647 174.600 -0.169 0.000 1.096 37 S CA -0.814 57.343 58.200 -0.071 0.000 1.095 37 S CB 1.279 64.477 63.200 -0.003 0.000 1.007 37 S HN 0.434 8.744 8.310 -0.000 0.000 0.474 38 L N 3.435 124.455 121.223 -0.338 0.000 2.331 38 L HA 0.566 4.906 4.340 0.000 0.000 0.268 38 L C -1.563 175.226 176.870 -0.135 0.000 1.015 38 L CA -2.208 52.391 54.840 -0.403 0.000 0.807 38 L CB 0.165 41.650 42.059 -0.956 0.000 1.293 38 L HN 0.411 8.641 8.230 -0.000 0.000 0.451 39 P HA 0.157 4.577 4.420 -0.000 0.000 0.269 39 P C 0.067 177.432 177.300 0.108 0.000 1.601 39 P CA 0.317 63.434 63.100 0.029 0.000 0.831 39 P CB 0.074 31.780 31.700 0.010 0.000 1.688 40 G N -0.390 108.546 108.800 0.227 0.000 2.554 40 G HA2 0.402 4.362 3.960 0.000 0.000 0.306 40 G HA3 0.402 4.362 3.960 0.000 0.000 0.306 40 G C -1.443 173.660 174.900 0.339 0.000 1.320 40 G CA -0.945 44.318 45.100 0.272 0.000 0.800 40 G HN -0.010 8.280 8.290 -0.000 0.000 0.481 41 R N 0.316 120.920 120.500 0.172 0.000 2.490 41 R HA 0.474 4.814 4.340 0.000 0.000 0.280 41 R C -0.054 176.223 176.300 -0.038 0.000 1.077 41 R CA -0.247 55.867 56.100 0.022 0.000 1.065 41 R CB 0.580 30.850 30.300 -0.051 0.000 1.003 41 R HN 0.623 8.893 8.270 -0.000 0.000 0.470 42 W N 1.617 122.749 121.300 -0.279 0.000 2.719 42 W HA 0.634 5.295 4.660 0.000 0.000 0.352 42 W C -1.248 175.121 176.519 -0.251 0.000 1.085 42 W CA -1.120 55.927 57.345 -0.495 0.000 1.187 42 W CB 0.714 29.635 29.460 -0.898 0.000 1.417 42 W HN 0.309 8.489 8.180 -0.000 0.000 0.557 43 K N 1.830 122.278 120.400 0.080 0.000 2.395 43 K HA 0.528 4.848 4.320 0.000 0.000 0.247 43 K C -2.538 174.225 176.600 0.273 0.000 0.973 43 K CA -1.727 54.576 56.287 0.027 0.000 0.828 43 K CB 2.286 34.781 32.500 -0.009 0.000 1.272 43 K HN 0.114 8.364 8.250 -0.000 0.000 0.439 44 P HA 0.271 4.691 4.420 -0.000 0.000 0.282 44 P C -1.391 175.986 177.300 0.128 0.000 1.249 44 P CA -0.470 62.773 63.100 0.239 0.000 0.806 44 P CB 1.261 33.080 31.700 0.198 0.000 0.984 45 K N 1.727 122.194 120.400 0.111 0.000 2.532 45 K HA 0.574 4.894 4.320 0.000 0.000 0.265 45 K C -1.094 175.562 176.600 0.095 0.000 0.948 45 K CA -0.747 55.593 56.287 0.089 0.000 0.842 45 K CB 1.772 34.320 32.500 0.080 0.000 1.392 45 K HN 0.384 8.634 8.250 -0.000 0.000 0.436 46 M N 4.889 124.558 119.600 0.114 0.000 2.253 46 M HA 0.426 4.906 4.480 0.000 0.000 0.314 46 M C -0.449 175.977 176.300 0.211 0.000 1.019 46 M CA -0.723 54.682 55.300 0.174 0.000 0.932 46 M CB 1.163 33.870 32.600 0.179 0.000 1.606 46 M HN 0.590 8.880 8.290 -0.000 0.000 0.430 47 I N -0.737 119.944 120.570 0.185 0.000 2.797 47 I HA 0.575 4.745 4.170 0.000 0.000 0.307 47 I C -0.801 175.288 176.117 -0.046 0.000 1.033 47 I CA -0.781 60.573 61.300 0.089 0.000 1.071 47 I CB 2.432 40.453 38.000 0.036 0.000 1.255 47 I HN 0.685 8.895 8.210 -0.000 0.000 0.445 48 H N 2.355 121.198 119.070 -0.379 0.000 2.505 48 H HA 0.645 5.201 4.556 0.000 0.000 0.338 48 H C -0.532 174.567 175.328 -0.383 0.000 1.057 48 H CA -0.668 54.922 56.048 -0.763 0.000 1.202 48 H CB 1.808 30.969 29.762 -1.002 0.000 1.466 48 H HN 0.978 9.258 8.280 -0.000 0.000 0.499 49 G N 3.376 112.026 108.800 -0.249 0.000 3.075 49 G HA2 0.191 4.151 3.960 0.000 0.000 0.253 49 G HA3 0.191 4.151 3.960 0.000 0.000 0.253 49 G C 0.586 175.301 174.900 -0.309 0.000 1.353 49 G CA -0.661 44.293 45.100 -0.244 0.000 1.051 49 G HN 0.705 8.995 8.290 -0.000 0.000 0.553 50 I N -0.163 120.292 120.570 -0.192 0.000 2.252 50 I HA 0.001 4.171 4.170 0.000 0.000 0.245 50 I C 2.452 178.531 176.117 -0.064 0.000 1.102 50 I CA 1.532 62.743 61.300 -0.148 0.000 1.385 50 I CB 0.066 38.005 38.000 -0.101 0.000 1.064 50 I HN 0.529 8.739 8.210 -0.000 0.000 0.414 51 G N -0.094 108.688 108.800 -0.030 0.000 2.920 51 G HA2 0.393 4.354 3.960 0.000 0.000 0.208 51 G HA3 0.393 4.354 3.960 0.000 0.000 0.208 51 G C 0.579 175.517 174.900 0.063 0.000 1.159 51 G CA 0.586 45.695 45.100 0.015 0.000 0.784 51 G HN 0.657 8.947 8.290 -0.000 0.000 0.535 52 G N -1.119 107.737 108.800 0.094 0.000 2.302 52 G HA2 0.222 4.182 3.960 0.000 0.000 0.264 52 G HA3 0.222 4.182 3.960 0.000 0.000 0.264 52 G C -1.297 173.688 174.900 0.141 0.000 1.335 52 G CA -1.119 44.091 45.100 0.183 0.000 0.982 52 G HN 0.079 8.369 8.290 -0.000 0.000 0.473 53 F N 0.866 120.861 119.950 0.076 0.000 2.425 53 F HA 0.811 5.338 4.527 0.000 0.000 0.331 53 F C 0.959 176.779 175.800 0.033 0.000 1.085 53 F CA -0.321 57.706 58.000 0.046 0.000 1.028 53 F CB 1.796 40.774 39.000 -0.037 0.000 1.177 53 F HN 0.596 8.896 8.300 -0.000 0.000 0.487 54 I N -0.543 120.158 120.570 0.218 0.000 2.769 54 I HA 0.528 4.698 4.170 0.000 0.000 0.298 54 I C -1.439 174.750 176.117 0.119 0.000 1.128 54 I CA -1.100 60.276 61.300 0.128 0.000 1.031 54 I CB 2.304 40.341 38.000 0.063 0.000 1.235 54 I HN 0.347 8.557 8.210 -0.000 0.000 0.423 55 K N 4.837 125.283 120.400 0.077 0.000 2.201 55 K HA 0.635 4.955 4.320 0.000 0.000 0.278 55 K C -0.436 176.177 176.600 0.021 0.000 1.027 55 K CA -0.651 55.672 56.287 0.060 0.000 0.909 55 K CB 2.346 34.873 32.500 0.045 0.000 1.062 55 K HN 0.642 8.892 8.250 -0.000 0.000 0.465 56 V N -0.268 119.658 119.914 0.019 0.000 3.155 56 V HA 0.574 4.694 4.120 0.000 0.000 0.313 56 V C -0.538 175.525 176.094 -0.051 0.000 1.162 56 V CA -1.415 60.873 62.300 -0.021 0.000 1.048 56 V CB 1.849 33.680 31.823 0.013 0.000 1.092 56 V HN 0.674 8.864 8.190 -0.000 0.000 0.447 57 R N 1.386 121.814 120.500 -0.120 0.000 2.288 57 R HA 0.458 4.798 4.340 0.000 0.000 0.326 57 R C -0.686 175.586 176.300 -0.047 0.000 0.959 57 R CA -0.392 55.588 56.100 -0.199 0.000 0.834 57 R CB 1.744 31.650 30.300 -0.658 0.000 1.157 57 R HN 0.897 9.167 8.270 -0.000 0.000 0.470 58 Q N 3.201 123.020 119.800 0.030 0.000 2.288 58 Q HA 0.182 4.522 4.340 0.000 0.000 0.258 58 Q C -1.401 174.584 176.000 -0.026 0.000 0.957 58 Q CA -0.079 55.756 55.803 0.053 0.000 0.919 58 Q CB 0.641 29.422 28.738 0.071 0.000 1.185 58 Q HN 0.468 8.738 8.270 -0.000 0.000 0.408 59 Y N 2.244 122.612 120.300 0.113 0.000 2.446 59 Y HA 0.389 4.940 4.550 0.000 0.000 0.345 59 Y C -0.713 175.229 175.900 0.070 0.000 0.984 59 Y CA -0.800 57.364 58.100 0.108 0.000 1.058 59 Y CB 2.168 40.681 38.460 0.089 0.000 1.220 59 Y HN 0.697 8.977 8.280 -0.000 0.000 0.455 60 D N 0.559 121.083 120.400 0.206 0.000 2.414 60 D HA 0.317 4.957 4.640 0.000 0.000 0.241 60 D C -0.856 175.510 176.300 0.109 0.000 1.008 60 D CA -0.545 53.532 54.000 0.127 0.000 1.001 60 D CB 0.921 41.772 40.800 0.084 0.000 1.277 60 D HN 0.381 8.751 8.370 -0.000 0.000 0.538 61 Q N -0.029 119.816 119.800 0.075 0.000 2.457 61 Q HA -0.176 4.164 4.340 0.000 0.000 0.283 61 Q C -0.622 175.409 176.000 0.052 0.000 1.234 61 Q CA 0.646 56.483 55.803 0.056 0.000 0.877 61 Q CB -1.203 27.565 28.738 0.051 0.000 1.250 61 Q HN 0.467 8.737 8.270 -0.000 0.000 0.481 62 I N 1.155 121.757 120.570 0.054 0.000 2.395 62 I HA 0.185 4.355 4.170 0.000 0.000 0.289 62 I C 0.728 176.855 176.117 0.018 0.000 1.023 62 I CA -0.653 60.664 61.300 0.029 0.000 1.350 62 I CB 0.835 38.846 38.000 0.019 0.000 1.409 62 I HN 0.161 8.371 8.210 -0.000 0.000 0.507 63 L N 8.591 129.819 121.223 0.009 0.000 2.276 63 L HA 0.569 4.909 4.340 0.000 0.000 0.286 63 L C -0.527 176.344 176.870 0.002 0.000 1.061 63 L CA 0.118 54.964 54.840 0.009 0.000 0.807 63 L CB 0.934 42.998 42.059 0.010 0.000 1.177 63 L HN 0.572 8.802 8.230 -0.000 0.000 0.429 64 I N 3.619 124.194 120.570 0.009 0.000 2.769 64 I HA 0.472 4.642 4.170 0.000 0.000 0.298 64 I C -1.221 174.907 176.117 0.019 0.000 1.128 64 I CA -0.476 60.828 61.300 0.007 0.000 1.031 64 I CB 2.045 40.047 38.000 0.004 0.000 1.235 64 I HN 0.706 8.916 8.210 -0.000 0.000 0.423 65 E N 6.464 126.675 120.200 0.019 0.000 2.195 65 E HA 0.622 4.972 4.350 0.000 0.000 0.271 65 E C -1.499 175.126 176.600 0.041 0.000 0.923 65 E CA -0.761 55.658 56.400 0.032 0.000 0.790 65 E CB 1.934 31.644 29.700 0.017 0.000 1.155 65 E HN 0.505 8.865 8.360 -0.000 0.000 0.402 66 I N 3.052 123.668 120.570 0.077 0.000 2.468 66 I HA 0.198 4.369 4.170 0.000 0.000 0.285 66 I C -0.389 175.815 176.117 0.146 0.000 1.039 66 I CA -0.936 60.416 61.300 0.087 0.000 1.074 66 I CB 1.596 39.642 38.000 0.076 0.000 1.228 66 I HN 0.672 8.882 8.210 -0.000 0.000 0.436 67 C N 5.888 125.242 119.300 0.090 0.000 3.409 67 C HA -0.156 4.304 4.460 0.000 0.000 0.273 67 C C 1.718 176.703 174.990 -0.008 0.000 1.375 67 C CA 1.111 60.173 59.018 0.073 0.000 2.175 67 C CB -2.456 25.356 27.740 0.120 0.000 1.410 67 C HN 1.331 9.561 8.230 -0.000 0.000 0.550 68 G N -0.273 108.496 108.800 -0.052 0.000 2.184 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 68 G C -0.285 174.488 174.900 -0.212 0.000 0.975 68 G CA 0.775 45.783 45.100 -0.153 0.000 0.642 68 G HN 0.925 9.215 8.290 -0.000 0.000 0.536 69 H N 1.030 120.101 119.070 0.001 0.000 2.556 69 H HA 0.541 5.097 4.556 0.000 0.000 0.310 69 H C 0.355 175.684 175.328 0.001 0.000 1.057 69 H CA -0.475 55.574 56.048 0.001 0.000 1.264 69 H CB 0.875 30.638 29.762 0.002 0.000 1.404 69 H HN 0.320 8.600 8.280 -0.000 0.000 0.462 70 K N 2.214 122.672 120.400 0.097 0.000 2.174 70 K HA 0.713 5.034 4.320 0.000 0.000 0.275 70 K C -0.440 176.196 176.600 0.061 0.000 1.015 70 K CA -0.749 55.574 56.287 0.059 0.000 0.933 70 K CB 1.517 34.037 32.500 0.033 0.000 1.025 70 K HN 0.554 8.804 8.250 -0.000 0.000 0.463 71 A N 2.881 125.726 122.820 0.043 0.000 2.469 71 A HA 0.781 5.101 4.320 0.000 0.000 0.299 71 A C -1.059 176.540 177.584 0.025 0.000 1.098 71 A CA -0.919 51.137 52.037 0.032 0.000 0.737 71 A CB 0.943 19.959 19.000 0.026 0.000 1.312 71 A HN 0.681 8.831 8.150 -0.000 0.000 0.414 72 I N 0.295 120.879 120.570 0.023 0.000 2.569 72 I HA 0.703 4.873 4.170 0.000 0.000 0.290 72 I C 0.396 176.529 176.117 0.026 0.000 1.088 72 I CA -0.007 61.307 61.300 0.024 0.000 1.047 72 I CB 2.500 40.514 38.000 0.023 0.000 1.237 72 I HN 1.080 9.290 8.210 -0.000 0.000 0.421 73 G N 2.671 111.490 108.800 0.032 0.000 2.321 73 G HA2 0.294 4.254 3.960 0.000 0.000 0.296 73 G HA3 0.294 4.254 3.960 0.000 0.000 0.296 73 G C -1.307 173.624 174.900 0.051 0.000 1.287 73 G CA -0.679 44.443 45.100 0.037 0.000 0.846 73 G HN 0.351 8.641 8.290 -0.000 0.000 0.508 74 T N 0.233 114.820 114.554 0.055 0.000 2.870 74 T HA 0.477 4.827 4.350 0.000 0.000 0.300 74 T C -0.131 174.615 174.700 0.075 0.000 0.989 74 T CA 0.177 62.322 62.100 0.075 0.000 1.139 74 T CB 1.147 70.052 68.868 0.063 0.000 0.920 74 T HN 0.627 8.867 8.240 -0.000 0.000 0.537 75 V N 5.133 125.114 119.914 0.111 0.000 2.638 75 V HA 0.443 4.564 4.120 0.000 0.000 0.306 75 V C -0.350 175.833 176.094 0.148 0.000 1.052 75 V CA -0.886 61.473 62.300 0.098 0.000 0.885 75 V CB 1.802 33.663 31.823 0.063 0.000 0.999 75 V HN 0.700 8.890 8.190 -0.000 0.000 0.424 76 L N 5.149 126.432 121.223 0.100 0.000 2.295 76 L HA 0.689 5.029 4.340 0.000 0.000 0.285 76 L C -0.650 176.268 176.870 0.080 0.000 1.035 76 L CA -0.854 54.046 54.840 0.100 0.000 0.806 76 L CB 1.802 43.897 42.059 0.059 0.000 1.214 76 L HN 0.302 8.532 8.230 -0.000 0.000 0.426 77 V N 2.118 122.087 119.914 0.091 0.000 2.417 77 V HA 0.905 5.025 4.120 0.000 0.000 0.291 77 V C 0.419 176.499 176.094 -0.023 0.000 1.024 77 V CA -0.191 62.132 62.300 0.038 0.000 0.861 77 V CB 1.300 33.170 31.823 0.078 0.000 0.985 77 V HN 1.005 9.195 8.190 -0.000 0.000 0.436 78 G N 5.002 113.786 108.800 -0.027 0.000 2.548 78 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 78 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 78 G C -3.162 171.722 174.900 -0.026 0.000 1.349 78 G CA -0.696 44.381 45.100 -0.037 0.000 0.792 78 G HN 0.398 8.688 8.290 -0.000 0.000 0.481 79 P HA 0.197 4.617 4.420 -0.000 0.000 0.237 79 P C -0.068 177.226 177.300 -0.009 0.000 1.788 79 P CA 0.361 63.452 63.100 -0.014 0.000 1.061 79 P CB 0.122 31.817 31.700 -0.009 0.000 1.967 80 T N 1.924 116.471 114.554 -0.012 0.000 2.907 80 T HA 0.417 4.768 4.350 0.000 0.000 0.284 80 T C -1.458 173.235 174.700 -0.012 0.000 1.004 80 T CA -1.990 60.103 62.100 -0.012 0.000 1.063 80 T CB 0.880 69.740 68.868 -0.013 0.000 0.992 80 T HN -0.022 8.218 8.240 -0.000 0.000 0.483 81 P HA 0.146 4.566 4.420 -0.000 0.000 0.225 81 P C -0.668 176.624 177.300 -0.012 0.000 1.156 81 P CA 0.390 63.483 63.100 -0.012 0.000 0.787 81 P CB 0.163 31.855 31.700 -0.012 0.000 0.802 82 V N -3.174 116.732 119.914 -0.014 0.000 3.120 82 V HA 0.336 4.456 4.120 0.000 0.000 0.303 82 V C -0.796 175.290 176.094 -0.014 0.000 1.238 82 V CA -1.379 60.913 62.300 -0.013 0.000 1.008 82 V CB 1.763 33.578 31.823 -0.014 0.000 1.064 82 V HN -0.228 7.962 8.190 -0.000 0.000 0.434 83 N N 1.948 120.640 118.700 -0.012 0.000 2.497 83 N HA 0.518 5.258 4.740 0.000 0.000 0.268 83 N C -0.840 174.663 175.510 -0.012 0.000 1.171 83 N CA 0.163 53.206 53.050 -0.012 0.000 0.948 83 N CB 1.285 39.765 38.487 -0.011 0.000 1.069 83 N HN 0.662 9.042 8.380 -0.000 0.000 0.460 84 I N 2.995 123.558 120.570 -0.012 0.000 2.436 84 I HA 0.276 4.446 4.170 0.000 0.000 0.289 84 I C -0.387 175.724 176.117 -0.010 0.000 1.010 84 I CA -0.805 60.487 61.300 -0.014 0.000 1.098 84 I CB 1.691 39.680 38.000 -0.018 0.000 1.266 84 I HN 0.148 8.358 8.210 -0.000 0.000 0.434 85 I N 5.669 126.233 120.570 -0.011 0.000 2.306 85 I HA 0.335 4.505 4.170 0.000 0.000 0.288 85 I C 0.893 177.002 176.117 -0.013 0.000 1.036 85 I CA -0.079 61.216 61.300 -0.009 0.000 1.221 85 I CB 0.462 38.457 38.000 -0.008 0.000 1.385 85 I HN 0.581 8.791 8.210 -0.000 0.000 0.472 86 G N 5.702 114.496 108.800 -0.010 0.000 2.543 86 G HA2 0.332 4.292 3.960 0.000 0.000 0.290 86 G HA3 0.332 4.292 3.960 0.000 0.000 0.290 86 G C 0.912 175.805 174.900 -0.012 0.000 1.310 86 G CA -0.515 44.577 45.100 -0.012 0.000 1.025 86 G HN 0.576 8.866 8.290 -0.000 0.000 0.502 87 R N 0.151 120.643 120.500 -0.013 0.000 2.152 87 R HA -0.135 4.206 4.340 0.000 0.000 0.232 87 R C 2.406 178.701 176.300 -0.009 0.000 1.117 87 R CA 1.358 57.451 56.100 -0.013 0.000 0.981 87 R CB -0.182 30.111 30.300 -0.012 0.000 0.870 87 R HN 0.712 8.982 8.270 -0.000 0.000 0.451 88 N N 1.315 120.014 118.700 -0.003 0.000 2.205 88 N HA -0.205 4.535 4.740 0.000 0.000 0.186 88 N C 1.480 176.989 175.510 -0.000 0.000 1.015 88 N CA 1.526 54.578 53.050 0.002 0.000 0.862 88 N CB -0.257 38.236 38.487 0.011 0.000 0.986 88 N HN 0.310 8.690 8.380 -0.000 0.000 0.429 89 L N -0.357 120.864 121.223 -0.004 0.000 2.515 89 L HA 0.240 4.580 4.340 0.000 0.000 0.223 89 L C 2.389 179.245 176.870 -0.024 0.000 1.079 89 L CA -0.078 54.757 54.840 -0.008 0.000 0.857 89 L CB -0.026 42.032 42.059 -0.002 0.000 1.050 89 L HN 0.002 8.232 8.230 -0.000 0.000 0.476 90 L N 0.062 121.269 121.223 -0.026 0.000 2.056 90 L HA -0.168 4.172 4.340 0.000 0.000 0.207 90 L C 2.859 179.702 176.870 -0.045 0.000 1.078 90 L CA 1.989 56.805 54.840 -0.040 0.000 0.749 90 L CB -0.925 41.115 42.059 -0.032 0.000 0.901 90 L HN 0.431 8.661 8.230 -0.000 0.000 0.433 91 T N -3.170 111.367 114.554 -0.030 0.000 2.759 91 T HA -0.265 4.085 4.350 0.000 0.000 0.269 91 T C 1.783 176.465 174.700 -0.031 0.000 1.042 91 T CA 1.174 63.258 62.100 -0.026 0.000 1.140 91 T CB -0.322 68.537 68.868 -0.015 0.000 0.864 91 T HN 0.349 8.589 8.240 -0.000 0.000 0.455 92 Q N 0.885 120.668 119.800 -0.028 0.000 2.124 92 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 92 Q C 2.494 178.466 176.000 -0.047 0.000 0.977 92 Q CA 1.652 57.441 55.803 -0.024 0.000 0.850 92 Q CB -0.385 28.347 28.738 -0.010 0.000 0.901 92 Q HN 0.876 9.146 8.270 -0.000 0.000 0.429 93 I N -4.109 116.406 120.570 -0.092 0.000 3.684 93 I HA 0.271 4.441 4.170 0.000 0.000 0.304 93 I C 0.977 176.960 176.117 -0.223 0.000 1.278 93 I CA 0.805 61.982 61.300 -0.205 0.000 1.272 93 I CB 0.041 37.836 38.000 -0.341 0.000 1.029 93 I HN 0.186 8.396 8.210 -0.000 0.000 0.458 94 G N 1.005 109.733 108.800 -0.120 0.000 2.131 94 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 94 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 94 G C 0.280 175.133 174.900 -0.078 0.000 0.990 94 G CA -0.035 45.014 45.100 -0.085 0.000 0.671 94 G HN 0.539 8.829 8.290 -0.000 0.000 0.521 95 C N 2.148 121.397 119.300 -0.085 0.000 2.653 95 C HA 0.732 5.192 4.460 0.000 0.000 0.421 95 C C 1.256 176.226 174.990 -0.034 0.000 1.334 95 C CA 1.146 60.127 59.018 -0.061 0.000 1.885 95 C CB -0.362 27.340 27.740 -0.064 0.000 2.645 95 C HN 1.171 9.401 8.230 -0.000 0.000 0.601 96 T N 4.479 119.020 114.554 -0.021 0.000 2.864 96 T HA 0.621 4.972 4.350 0.000 0.000 0.299 96 T C -1.168 173.537 174.700 0.008 0.000 1.166 96 T CA -0.893 61.203 62.100 -0.007 0.000 1.007 96 T CB 1.169 70.031 68.868 -0.010 0.000 1.219 96 T HN 0.413 8.653 8.240 -0.000 0.000 0.506 97 L N 1.934 123.175 121.223 0.029 0.000 2.307 97 L HA 0.665 5.005 4.340 0.000 0.000 0.284 97 L C -0.738 176.193 176.870 0.101 0.000 1.023 97 L CA -0.476 54.406 54.840 0.069 0.000 0.810 97 L CB 1.048 43.160 42.059 0.088 0.000 1.231 97 L HN 0.873 9.103 8.230 -0.000 0.000 0.423 98 N N 3.871 122.649 118.700 0.130 0.000 2.310 98 N HA 0.763 5.503 4.740 0.000 0.000 0.292 98 N C -1.251 174.395 175.510 0.227 0.000 1.049 98 N CA -0.416 52.690 53.050 0.094 0.000 0.849 98 N CB 1.990 40.489 38.487 0.021 0.000 1.532 98 N HN 0.385 8.765 8.380 -0.000 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574