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 1kj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.840 120.650 119.800 0.017 0.000 2.348 2 Q HA 0.616 4.955 4.340 -0.002 0.000 0.265 2 Q C -1.010 174.999 176.000 0.016 0.000 0.998 2 Q CA -0.621 55.190 55.803 0.013 0.000 0.831 2 Q CB 0.881 29.631 28.738 0.019 0.000 1.251 2 Q HN 0.365 8.635 8.270 0.000 0.000 0.456 3 I N 4.071 124.644 120.570 0.005 0.000 2.339 3 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 3 I C 0.661 176.772 176.117 -0.010 0.000 0.994 3 I CA -0.699 60.605 61.300 0.007 0.000 1.191 3 I CB 1.588 39.587 38.000 -0.002 0.000 1.343 3 I HN 0.661 8.871 8.210 0.000 0.000 0.458 4 T N 3.772 118.330 114.554 0.006 0.000 2.816 4 T HA 0.469 4.817 4.350 -0.002 0.000 0.282 4 T C 0.392 175.032 174.700 -0.101 0.000 0.993 4 T CA -0.599 61.462 62.100 -0.064 0.000 0.994 4 T CB 1.307 70.193 68.868 0.029 0.000 1.025 4 T HN 0.493 8.733 8.240 0.000 0.000 0.529 5 L N 0.091 121.153 121.223 -0.269 0.000 3.017 5 L HA 0.336 4.675 4.340 -0.002 0.000 0.255 5 L C 1.017 177.795 176.870 -0.154 0.000 1.247 5 L CA -0.621 54.104 54.840 -0.192 0.000 1.038 5 L CB -0.294 41.642 42.059 -0.206 0.000 1.380 5 L HN 0.773 9.003 8.230 0.000 0.000 0.548 6 W N 1.502 122.795 121.300 -0.011 0.000 2.402 6 W HA -0.079 4.579 4.660 -0.005 0.000 0.286 6 W C 1.526 178.038 176.519 -0.012 0.000 1.221 6 W CA 0.736 58.074 57.345 -0.011 0.000 1.257 6 W CB 0.059 29.514 29.460 -0.008 0.000 1.120 6 W HN 0.112 8.292 8.180 0.000 0.000 0.551 7 K N 0.683 121.206 120.400 0.204 0.000 2.395 7 K HA 0.553 4.872 4.320 -0.002 0.000 0.245 7 K C -0.320 176.313 176.600 0.055 0.000 1.017 7 K CA -1.096 55.258 56.287 0.113 0.000 0.852 7 K CB 0.414 32.976 32.500 0.103 0.000 1.311 7 K HN -0.061 8.189 8.250 0.000 0.000 0.452 8 R N 1.983 122.504 120.500 0.034 0.000 2.538 8 R HA 0.092 4.431 4.340 -0.002 0.000 0.282 8 R C -1.875 174.433 176.300 0.013 0.000 1.009 8 R CA -1.050 55.058 56.100 0.013 0.000 1.063 8 R CB 0.329 30.634 30.300 0.009 0.000 0.945 8 R HN 0.499 8.769 8.270 0.000 0.000 0.414 9 P HA 0.065 4.485 4.420 0.000 0.000 0.244 9 P C -0.767 176.533 177.300 0.000 0.000 1.769 9 P CA 0.180 63.280 63.100 0.001 0.000 1.102 9 P CB 0.171 31.864 31.700 -0.012 0.000 1.937 10 L N 3.490 124.716 121.223 0.006 0.000 2.276 10 L HA 0.460 4.799 4.340 -0.002 0.000 0.286 10 L C 0.974 177.848 176.870 0.006 0.000 1.061 10 L CA -0.738 54.105 54.840 0.004 0.000 0.807 10 L CB 1.532 43.595 42.059 0.006 0.000 1.177 10 L HN 0.139 8.369 8.230 0.000 0.000 0.429 11 V N -0.357 119.559 119.914 0.004 0.000 3.156 11 V HA 0.633 4.752 4.120 -0.002 0.000 0.311 11 V C -0.138 175.960 176.094 0.007 0.000 1.208 11 V CA -0.654 61.650 62.300 0.007 0.000 1.063 11 V CB 2.038 33.864 31.823 0.006 0.000 1.098 11 V HN 0.600 8.790 8.190 0.000 0.000 0.452 12 T N 3.275 117.836 114.554 0.011 0.000 2.799 12 T HA 0.721 5.070 4.350 -0.002 0.000 0.286 12 T C -0.148 174.560 174.700 0.013 0.000 0.973 12 T CA 0.004 62.110 62.100 0.010 0.000 1.035 12 T CB 0.528 69.403 68.868 0.012 0.000 0.932 12 T HN 0.930 9.170 8.240 0.000 0.000 0.469 13 I N -1.278 119.296 120.570 0.007 0.000 2.689 13 I HA 0.946 5.115 4.170 -0.002 0.000 0.299 13 I C -0.190 175.929 176.117 0.003 0.000 1.059 13 I CA -1.546 59.759 61.300 0.008 0.000 1.055 13 I CB 1.804 39.806 38.000 0.003 0.000 1.243 13 I HN 0.552 8.762 8.210 0.000 0.000 0.425 14 R N 5.426 125.929 120.500 0.005 0.000 2.393 14 R HA 0.868 5.207 4.340 -0.002 0.000 0.315 14 R C -1.277 175.020 176.300 -0.006 0.000 0.952 14 R CA -0.418 55.681 56.100 -0.001 0.000 0.842 14 R CB 0.983 31.285 30.300 0.003 0.000 1.163 14 R HN 0.777 9.047 8.270 0.000 0.000 0.450 15 I N 1.871 122.432 120.570 -0.015 0.000 2.468 15 I HA 0.479 4.648 4.170 -0.002 0.000 0.284 15 I C 1.025 177.125 176.117 -0.028 0.000 1.038 15 I CA -0.858 60.428 61.300 -0.024 0.000 1.083 15 I CB 2.255 40.233 38.000 -0.037 0.000 1.223 15 I HN 0.980 9.190 8.210 0.000 0.000 0.443 16 G N 4.295 113.081 108.800 -0.024 0.000 2.395 16 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.300 16 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.300 16 G C 1.057 175.946 174.900 -0.019 0.000 0.998 16 G CA 0.810 45.896 45.100 -0.023 0.000 1.046 16 G HN 1.561 9.851 8.290 0.000 0.000 0.513 17 G N -1.940 106.852 108.800 -0.014 0.000 2.212 17 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.266 17 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.266 17 G C 0.389 175.281 174.900 -0.013 0.000 0.978 17 G CA 0.994 46.087 45.100 -0.011 0.000 0.632 17 G HN 1.090 9.380 8.290 0.000 0.000 0.537 18 Q N 0.034 119.823 119.800 -0.018 0.000 2.256 18 Q HA 0.685 5.024 4.340 -0.002 0.000 0.254 18 Q C 0.329 176.320 176.000 -0.015 0.000 0.916 18 Q CA 0.402 56.194 55.803 -0.019 0.000 0.932 18 Q CB 1.346 30.067 28.738 -0.028 0.000 1.207 18 Q HN 1.194 9.464 8.270 0.000 0.000 0.426 19 L N 0.080 121.296 121.223 -0.012 0.000 2.305 19 L HA 0.914 5.253 4.340 -0.002 0.000 0.284 19 L C 0.151 177.015 176.870 -0.009 0.000 1.013 19 L CA -0.614 54.221 54.840 -0.008 0.000 0.819 19 L CB 0.622 42.678 42.059 -0.005 0.000 1.227 19 L HN 0.728 8.958 8.230 0.000 0.000 0.417 20 K N 1.540 121.934 120.400 -0.009 0.000 2.466 20 K HA 0.996 5.314 4.320 -0.002 0.000 0.260 20 K C -0.055 176.542 176.600 -0.006 0.000 1.011 20 K CA 0.031 56.312 56.287 -0.009 0.000 0.871 20 K CB 1.004 33.495 32.500 -0.015 0.000 1.404 20 K HN 2.152 10.402 8.250 0.000 0.000 0.450 21 E N -0.222 119.975 120.200 -0.006 0.000 2.175 21 E HA 0.700 5.049 4.350 -0.002 0.000 0.278 21 E C -0.199 176.398 176.600 -0.005 0.000 0.969 21 E CA -0.452 55.946 56.400 -0.003 0.000 0.796 21 E CB 1.273 30.972 29.700 -0.002 0.000 1.104 21 E HN 1.729 10.089 8.360 0.000 0.000 0.395 22 A N 1.802 124.620 122.820 -0.004 0.000 2.435 22 A HA 0.732 5.051 4.320 -0.002 0.000 0.304 22 A C -0.940 176.640 177.584 -0.007 0.000 1.064 22 A CA -0.640 51.393 52.037 -0.007 0.000 0.727 22 A CB 1.488 20.484 19.000 -0.007 0.000 1.284 22 A HN 1.065 9.215 8.150 0.000 0.000 0.415 23 L N 2.041 123.259 121.223 -0.009 0.000 2.281 23 L HA 0.481 4.820 4.340 -0.002 0.000 0.285 23 L C -0.891 175.971 176.870 -0.013 0.000 1.074 23 L CA -0.413 54.420 54.840 -0.010 0.000 0.817 23 L CB 0.513 42.565 42.059 -0.012 0.000 1.168 23 L HN 0.546 8.776 8.230 0.000 0.000 0.434 24 L N 5.962 127.176 121.223 -0.015 0.000 2.485 24 L HA 0.227 4.566 4.340 -0.002 0.000 0.279 24 L C 0.216 177.074 176.870 -0.021 0.000 1.124 24 L CA 0.688 55.517 54.840 -0.019 0.000 0.888 24 L CB -0.514 41.532 42.059 -0.022 0.000 1.217 24 L HN 0.708 8.938 8.230 0.000 0.000 0.464 25 N N 0.841 119.529 118.700 -0.020 0.000 2.569 25 N HA 0.121 4.860 4.740 -0.002 0.000 0.254 25 N C 0.997 176.495 175.510 -0.021 0.000 1.004 25 N CA 0.034 53.071 53.050 -0.022 0.000 0.904 25 N CB 0.877 39.351 38.487 -0.022 0.000 1.165 25 N HN 0.674 9.054 8.380 0.000 0.000 0.513 26 T N -0.482 114.059 114.554 -0.022 0.000 3.035 26 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 26 T C 1.575 176.264 174.700 -0.018 0.000 1.109 26 T CA 0.625 62.715 62.100 -0.018 0.000 1.119 26 T CB -0.016 68.842 68.868 -0.016 0.000 0.900 26 T HN 0.422 8.662 8.240 0.000 0.000 0.503 27 G N 0.497 109.282 108.800 -0.024 0.000 3.088 27 G HA2 0.536 4.495 3.960 -0.002 0.000 0.212 27 G HA3 0.536 4.495 3.960 -0.002 0.000 0.212 27 G C 0.292 175.176 174.900 -0.027 0.000 1.173 27 G CA -0.005 45.080 45.100 -0.026 0.000 0.779 27 G HN 0.820 9.110 8.290 0.000 0.000 0.540 28 A N 0.071 122.877 122.820 -0.023 0.000 2.343 28 A HA 0.568 4.887 4.320 -0.002 0.000 0.316 28 A C 0.523 178.099 177.584 -0.014 0.000 1.104 28 A CA -0.552 51.471 52.037 -0.022 0.000 0.768 28 A CB 1.208 20.195 19.000 -0.022 0.000 1.213 28 A HN 0.031 8.181 8.150 0.000 0.000 0.456 29 D N 0.840 121.234 120.400 -0.011 0.000 2.149 29 D HA -0.036 4.603 4.640 -0.002 0.000 0.201 29 D C -0.035 176.267 176.300 0.004 0.000 0.972 29 D CA 1.415 55.414 54.000 -0.002 0.000 0.835 29 D CB 0.315 41.116 40.800 0.002 0.000 0.966 29 D HN 0.633 9.003 8.370 0.000 0.000 0.476 30 D N -0.219 120.184 120.400 0.004 0.000 2.467 30 D HA 0.272 4.911 4.640 -0.002 0.000 0.245 30 D C -0.298 176.006 176.300 0.007 0.000 1.038 30 D CA -0.297 53.710 54.000 0.011 0.000 1.038 30 D CB 1.537 42.349 40.800 0.020 0.000 1.278 30 D HN -0.258 8.112 8.370 0.000 0.000 0.564 31 T N 0.491 115.054 114.554 0.015 0.000 2.767 31 T HA 0.449 4.797 4.350 -0.002 0.000 0.284 31 T C -0.258 174.451 174.700 0.015 0.000 0.973 31 T CA -0.511 61.595 62.100 0.011 0.000 0.996 31 T CB 1.015 69.892 68.868 0.014 0.000 0.927 31 T HN 0.035 8.275 8.240 0.000 0.000 0.456 32 V N 5.533 125.450 119.914 0.005 0.000 2.409 32 V HA 0.465 4.584 4.120 -0.002 0.000 0.290 32 V C -0.315 175.776 176.094 -0.005 0.000 1.017 32 V CA -0.841 61.461 62.300 0.004 0.000 0.841 32 V CB 1.174 32.995 31.823 -0.003 0.000 1.003 32 V HN 0.730 8.920 8.190 0.000 0.000 0.426 33 L N 2.761 123.980 121.223 -0.007 0.000 2.334 33 L HA 0.598 4.937 4.340 -0.002 0.000 0.272 33 L C 0.567 177.422 176.870 -0.025 0.000 1.020 33 L CA -0.556 54.272 54.840 -0.020 0.000 0.812 33 L CB 1.766 43.807 42.059 -0.031 0.000 1.264 33 L HN 0.634 8.864 8.230 0.000 0.000 0.439 34 E N 0.890 121.073 120.200 -0.028 0.000 2.416 34 E HA 0.123 4.472 4.350 -0.002 0.000 0.254 34 E C 0.035 176.610 176.600 -0.040 0.000 1.241 34 E CA -0.017 56.365 56.400 -0.029 0.000 0.969 34 E CB 0.634 30.319 29.700 -0.026 0.000 0.999 34 E HN 0.632 8.992 8.360 0.000 0.000 0.481 35 E N 2.317 122.493 120.200 -0.040 0.000 2.652 35 E HA 0.163 4.512 4.350 -0.002 0.000 0.255 35 E C 0.060 176.625 176.600 -0.059 0.000 0.952 35 E CA 1.479 57.849 56.400 -0.051 0.000 0.947 35 E CB -0.437 29.237 29.700 -0.043 0.000 0.912 35 E HN 0.458 8.818 8.360 0.000 0.000 0.489 36 M N 0.006 119.558 119.600 -0.081 0.000 2.569 36 M HA 0.454 4.933 4.480 -0.002 0.000 0.287 36 M C -1.804 174.419 176.300 -0.129 0.000 1.130 36 M CA -0.958 54.287 55.300 -0.092 0.000 0.885 36 M CB 1.639 34.181 32.600 -0.097 0.000 1.759 36 M HN 0.206 8.496 8.290 0.000 0.000 0.515 37 N N 2.231 120.867 118.700 -0.106 0.000 2.472 37 N HA 0.746 5.485 4.740 -0.002 0.000 0.277 37 N C -1.511 173.897 175.510 -0.170 0.000 1.081 37 N CA -0.161 52.825 53.050 -0.106 0.000 0.973 37 N CB 1.290 39.755 38.487 -0.038 0.000 1.105 37 N HN 0.535 8.915 8.380 0.000 0.000 0.470 38 L N 2.783 123.839 121.223 -0.278 0.000 2.370 38 L HA 0.647 4.986 4.340 -0.002 0.000 0.266 38 L C -2.018 174.809 176.870 -0.071 0.000 1.002 38 L CA -1.874 52.761 54.840 -0.341 0.000 0.818 38 L CB 2.149 43.690 42.059 -0.863 0.000 1.325 38 L HN 0.405 8.635 8.230 0.000 0.000 0.418 39 P HA 0.479 4.899 4.420 0.000 0.000 0.276 39 P C -0.175 177.269 177.300 0.239 0.000 1.252 39 P CA 0.098 63.274 63.100 0.127 0.000 0.802 39 P CB 1.493 33.235 31.700 0.069 0.000 1.035 40 G N -1.507 107.435 108.800 0.236 0.000 2.663 40 G HA2 0.323 4.282 3.960 -0.002 0.000 0.686 40 G HA3 0.323 4.282 3.960 -0.002 0.000 0.686 40 G C -0.440 174.614 174.900 0.257 0.000 1.288 40 G CA -0.266 44.972 45.100 0.230 0.000 0.836 40 G HN 0.701 8.991 8.290 0.000 0.000 0.584 41 K N 0.072 120.531 120.400 0.098 0.000 2.138 41 K HA 0.761 5.079 4.320 -0.002 0.000 0.251 41 K C 0.398 176.946 176.600 -0.088 0.000 1.015 41 K CA 0.701 56.938 56.287 -0.083 0.000 0.917 41 K CB 0.659 33.079 32.500 -0.133 0.000 1.021 41 K HN 1.979 10.229 8.250 0.000 0.000 0.485 42 W N -2.256 118.881 121.300 -0.272 0.000 3.372 42 W HA 0.655 5.315 4.660 0.000 0.000 0.315 42 W C -0.533 175.834 176.519 -0.255 0.000 1.223 42 W CA -1.008 56.063 57.345 -0.455 0.000 1.202 42 W CB 0.303 29.163 29.460 -1.000 0.000 1.367 42 W HN 0.851 9.031 8.180 0.000 0.000 0.531 43 K N 2.455 122.915 120.400 0.100 0.000 2.164 43 K HA 0.724 5.043 4.320 -0.002 0.000 0.258 43 K C -2.995 173.755 176.600 0.251 0.000 0.951 43 K CA -1.622 54.714 56.287 0.082 0.000 0.844 43 K CB 0.800 33.310 32.500 0.015 0.000 1.099 43 K HN 0.291 8.541 8.250 0.000 0.000 0.435 44 P HA 0.348 4.768 4.420 0.000 0.000 0.275 44 P C -0.876 176.498 177.300 0.123 0.000 1.227 44 P CA -0.283 62.959 63.100 0.237 0.000 0.781 44 P CB 0.722 32.551 31.700 0.215 0.000 0.906 45 K N 1.934 122.393 120.400 0.098 0.000 2.551 45 K HA 0.555 4.874 4.320 -0.002 0.000 0.269 45 K C -1.404 175.250 176.600 0.090 0.000 0.949 45 K CA -0.696 55.640 56.287 0.082 0.000 0.849 45 K CB 1.319 33.866 32.500 0.078 0.000 1.411 45 K HN 0.307 8.557 8.250 0.000 0.000 0.432 46 M N 5.056 124.722 119.600 0.111 0.000 2.167 46 M HA 0.412 4.891 4.480 -0.002 0.000 0.333 46 M C -0.359 176.114 176.300 0.289 0.000 1.030 46 M CA -0.673 54.737 55.300 0.182 0.000 0.963 46 M CB 0.706 33.378 32.600 0.120 0.000 1.589 46 M HN 0.566 8.856 8.290 0.000 0.000 0.431 47 I N -0.203 120.522 120.570 0.258 0.000 2.603 47 I HA 1.035 5.204 4.170 -0.002 0.000 0.300 47 I C -0.017 176.008 176.117 -0.154 0.000 1.017 47 I CA -0.721 60.650 61.300 0.118 0.000 1.098 47 I CB 2.280 40.295 38.000 0.025 0.000 1.279 47 I HN 0.616 8.826 8.210 0.000 0.000 0.437 48 G N 1.961 110.411 108.800 -0.582 0.000 2.630 48 G HA2 0.861 4.820 3.960 -0.002 0.000 0.296 48 G HA3 0.861 4.820 3.960 -0.002 0.000 0.296 48 G C -0.760 173.798 174.900 -0.570 0.000 1.285 48 G CA -0.566 43.810 45.100 -1.207 0.000 0.958 48 G HN 1.163 9.454 8.290 0.000 0.000 0.479 49 G N -1.340 107.170 108.800 -0.483 0.000 2.435 49 G HA2 0.373 4.332 3.960 -0.002 0.000 0.296 49 G HA3 0.373 4.332 3.960 -0.002 0.000 0.296 49 G C 0.717 175.511 174.900 -0.177 0.000 1.240 49 G CA -0.214 44.738 45.100 -0.247 0.000 0.872 49 G HN 0.454 8.744 8.290 0.000 0.000 0.480 50 I N 1.246 121.752 120.570 -0.108 0.000 2.093 50 I HA -0.208 3.961 4.170 -0.002 0.000 0.239 50 I C 2.644 178.730 176.117 -0.052 0.000 1.026 50 I CA 2.689 63.949 61.300 -0.067 0.000 1.295 50 I CB -1.250 36.721 38.000 -0.049 0.000 1.007 50 I HN 0.640 8.850 8.210 0.000 0.000 0.401 51 G N -0.699 108.072 108.800 -0.048 0.000 3.314 51 G HA2 0.442 4.401 3.960 -0.002 0.000 0.238 51 G HA3 0.442 4.401 3.960 -0.002 0.000 0.238 51 G C 0.751 175.650 174.900 -0.002 0.000 1.184 51 G CA 0.656 45.745 45.100 -0.020 0.000 0.806 51 G HN 0.855 9.145 8.290 0.000 0.000 0.536 52 G N -0.548 108.235 108.800 -0.029 0.000 2.341 52 G HA2 0.058 4.017 3.960 -0.002 0.000 0.196 52 G HA3 0.058 4.017 3.960 -0.002 0.000 0.196 52 G C -0.906 173.945 174.900 -0.080 0.000 1.231 52 G CA -0.924 44.208 45.100 0.053 0.000 1.155 52 G HN 0.236 8.526 8.290 0.000 0.000 0.529 53 F N 0.894 120.845 119.950 0.001 0.000 2.556 53 F HA 0.852 5.379 4.527 -0.001 0.000 0.327 53 F C 0.831 176.632 175.800 0.001 0.000 1.059 53 F CA -0.430 57.571 58.000 0.002 0.000 0.953 53 F CB 1.980 40.982 39.000 0.004 0.000 1.227 53 F HN 0.684 8.984 8.300 0.000 0.000 0.478 54 I N -0.866 119.812 120.570 0.180 0.000 2.865 54 I HA 0.559 4.728 4.170 -0.002 0.000 0.302 54 I C -1.274 174.908 176.117 0.108 0.000 1.140 54 I CA -1.107 60.255 61.300 0.104 0.000 1.021 54 I CB 2.315 40.341 38.000 0.042 0.000 1.233 54 I HN 0.470 8.680 8.210 0.000 0.000 0.427 55 K N 4.190 124.633 120.400 0.071 0.000 2.201 55 K HA 0.674 4.993 4.320 -0.002 0.000 0.278 55 K C -0.766 175.849 176.600 0.026 0.000 1.027 55 K CA -0.556 55.766 56.287 0.057 0.000 0.909 55 K CB 1.495 34.021 32.500 0.043 0.000 1.062 55 K HN 0.681 8.931 8.250 0.000 0.000 0.465 56 V N 0.694 120.623 119.914 0.026 0.000 3.158 56 V HA 0.642 4.761 4.120 -0.002 0.000 0.311 56 V C -0.995 175.081 176.094 -0.030 0.000 1.181 56 V CA -1.259 61.038 62.300 -0.005 0.000 1.054 56 V CB 1.800 33.634 31.823 0.019 0.000 1.085 56 V HN 0.775 8.965 8.190 0.000 0.000 0.446 57 R N 1.163 121.615 120.500 -0.080 0.000 2.387 57 R HA 0.500 4.839 4.340 -0.002 0.000 0.314 57 R C -0.800 175.485 176.300 -0.025 0.000 0.958 57 R CA -0.463 55.534 56.100 -0.171 0.000 0.846 57 R CB 1.879 31.848 30.300 -0.551 0.000 1.147 57 R HN 0.880 9.150 8.270 0.000 0.000 0.447 58 Q N 3.393 123.193 119.800 -0.001 0.000 2.340 58 Q HA 0.234 4.573 4.340 -0.002 0.000 0.259 58 Q C -1.468 174.514 176.000 -0.030 0.000 0.964 58 Q CA -0.449 55.384 55.803 0.049 0.000 0.900 58 Q CB 0.772 29.550 28.738 0.066 0.000 1.228 58 Q HN 0.502 8.772 8.270 0.000 0.000 0.449 59 Y N 1.995 122.361 120.300 0.111 0.000 2.377 59 Y HA 0.361 4.909 4.550 -0.003 0.000 0.339 59 Y C -0.071 175.875 175.900 0.077 0.000 1.011 59 Y CA -0.747 57.423 58.100 0.117 0.000 1.093 59 Y CB 1.596 40.110 38.460 0.090 0.000 1.201 59 Y HN 0.558 8.838 8.280 0.000 0.000 0.455 60 D N 2.107 122.630 120.400 0.205 0.000 2.272 60 D HA 0.161 4.800 4.640 -0.002 0.000 0.247 60 D C -0.394 175.975 176.300 0.115 0.000 0.990 60 D CA -0.390 53.687 54.000 0.128 0.000 0.931 60 D CB 1.425 42.275 40.800 0.083 0.000 1.195 60 D HN 0.489 8.859 8.370 0.000 0.000 0.477 61 Q N 0.047 119.895 119.800 0.080 0.000 2.453 61 Q HA -0.167 4.171 4.340 -0.002 0.000 0.294 61 Q C -0.415 175.621 176.000 0.061 0.000 1.295 61 Q CA 0.667 56.507 55.803 0.062 0.000 0.853 61 Q CB -1.273 27.498 28.738 0.055 0.000 1.193 61 Q HN 0.432 8.702 8.270 0.000 0.000 0.461 62 I N 1.323 121.931 120.570 0.063 0.000 2.371 62 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 62 I C -1.855 174.277 176.117 0.026 0.000 1.028 62 I CA -2.371 58.954 61.300 0.042 0.000 1.345 62 I CB 0.734 38.753 38.000 0.033 0.000 1.407 62 I HN -0.151 8.059 8.210 0.000 0.000 0.501 63 P HA 0.294 4.714 4.420 0.000 0.000 0.282 63 P C -0.817 176.489 177.300 0.009 0.000 1.262 63 P CA -0.140 62.969 63.100 0.015 0.000 0.773 63 P CB 1.023 32.730 31.700 0.012 0.000 0.879 64 V N 2.937 122.859 119.914 0.014 0.000 2.760 64 V HA 0.361 4.480 4.120 -0.002 0.000 0.309 64 V C -0.196 175.911 176.094 0.022 0.000 1.077 64 V CA -0.647 61.660 62.300 0.012 0.000 0.910 64 V CB 2.236 34.066 31.823 0.011 0.000 1.008 64 V HN 0.452 8.642 8.190 0.000 0.000 0.424 65 E N 3.809 124.022 120.200 0.022 0.000 2.145 65 E HA 0.626 4.975 4.350 -0.002 0.000 0.270 65 E C -1.425 175.201 176.600 0.043 0.000 0.906 65 E CA -0.565 55.856 56.400 0.036 0.000 0.761 65 E CB 1.404 31.119 29.700 0.025 0.000 1.116 65 E HN 0.645 9.005 8.360 0.000 0.000 0.408 66 I N 4.291 124.903 120.570 0.069 0.000 2.354 66 I HA 0.188 4.356 4.170 -0.002 0.000 0.286 66 I C -0.155 176.028 176.117 0.110 0.000 1.007 66 I CA -0.838 60.498 61.300 0.061 0.000 1.167 66 I CB 1.278 39.296 38.000 0.030 0.000 1.320 66 I HN 0.717 8.927 8.210 0.000 0.000 0.458 67 C N 5.798 125.150 119.300 0.086 0.000 3.899 67 C HA -0.154 4.304 4.460 -0.002 0.000 0.297 67 C C 1.627 176.729 174.990 0.186 0.000 1.371 67 C CA 0.757 59.844 59.018 0.115 0.000 2.088 67 C CB -2.551 25.250 27.740 0.103 0.000 1.346 67 C HN 1.312 9.542 8.230 0.000 0.000 0.658 68 G N -0.444 108.414 108.800 0.096 0.000 2.168 68 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.263 68 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.263 68 G C -0.081 174.776 174.900 -0.072 0.000 0.977 68 G CA 0.671 45.779 45.100 0.013 0.000 0.659 68 G HN 0.910 9.200 8.290 0.000 0.000 0.533 69 H N 0.354 119.425 119.070 0.002 0.000 2.457 69 H HA 0.374 4.929 4.556 -0.001 0.000 0.335 69 H C 0.082 175.412 175.328 0.003 0.000 1.115 69 H CA -0.527 55.523 56.048 0.003 0.000 1.219 69 H CB 1.253 31.017 29.762 0.003 0.000 1.471 69 H HN 0.166 8.446 8.280 0.000 0.000 0.491 70 K N 1.726 122.175 120.400 0.082 0.000 2.234 70 K HA 0.586 4.905 4.320 -0.002 0.000 0.282 70 K C -0.658 175.979 176.600 0.063 0.000 1.039 70 K CA -0.475 55.844 56.287 0.053 0.000 0.928 70 K CB 1.376 33.889 32.500 0.023 0.000 1.039 70 K HN 0.596 8.846 8.250 0.000 0.000 0.470 71 A N 3.558 126.407 122.820 0.047 0.000 2.520 71 A HA 0.664 4.983 4.320 -0.002 0.000 0.298 71 A C -1.500 176.103 177.584 0.030 0.000 1.051 71 A CA -0.746 51.315 52.037 0.040 0.000 0.690 71 A CB 1.152 20.175 19.000 0.038 0.000 1.281 71 A HN 0.785 8.935 8.150 0.000 0.000 0.402 72 I N 1.662 122.249 120.570 0.029 0.000 2.534 72 I HA 0.735 4.904 4.170 -0.002 0.000 0.288 72 I C 0.007 176.143 176.117 0.031 0.000 1.077 72 I CA 0.183 61.501 61.300 0.029 0.000 1.051 72 I CB 1.824 39.841 38.000 0.027 0.000 1.234 72 I HN 1.121 9.331 8.210 0.000 0.000 0.425 73 G N 3.934 112.756 108.800 0.036 0.000 2.494 73 G HA2 0.277 4.236 3.960 -0.002 0.000 0.308 73 G HA3 0.277 4.236 3.960 -0.002 0.000 0.308 73 G C -1.270 173.663 174.900 0.054 0.000 1.263 73 G CA -0.491 44.633 45.100 0.040 0.000 0.840 73 G HN 0.413 8.703 8.290 0.000 0.000 0.479 74 T N 0.204 114.791 114.554 0.056 0.000 2.884 74 T HA 0.507 4.856 4.350 -0.002 0.000 0.298 74 T C -0.300 174.446 174.700 0.076 0.000 0.998 74 T CA 0.104 62.248 62.100 0.075 0.000 1.124 74 T CB 1.336 70.243 68.868 0.065 0.000 0.931 74 T HN 0.553 8.793 8.240 0.000 0.000 0.531 75 V N 4.611 124.591 119.914 0.110 0.000 2.577 75 V HA 0.422 4.541 4.120 -0.002 0.000 0.303 75 V C -0.367 175.814 176.094 0.146 0.000 1.042 75 V CA -0.871 61.486 62.300 0.097 0.000 0.872 75 V CB 1.743 33.605 31.823 0.065 0.000 0.998 75 V HN 0.704 8.894 8.190 0.000 0.000 0.423 76 L N 5.039 126.320 121.223 0.097 0.000 2.309 76 L HA 0.712 5.051 4.340 -0.002 0.000 0.282 76 L C -0.655 176.261 176.870 0.076 0.000 1.036 76 L CA -0.809 54.092 54.840 0.100 0.000 0.806 76 L CB 1.842 43.937 42.059 0.060 0.000 1.220 76 L HN 0.321 8.551 8.230 0.000 0.000 0.429 77 V N 1.917 121.885 119.914 0.090 0.000 2.487 77 V HA 0.926 5.045 4.120 -0.002 0.000 0.298 77 V C 0.305 176.394 176.094 -0.008 0.000 1.028 77 V CA -0.246 62.072 62.300 0.030 0.000 0.860 77 V CB 1.528 33.367 31.823 0.028 0.000 0.991 77 V HN 0.997 9.187 8.190 0.000 0.000 0.427 78 G N 4.687 113.474 108.800 -0.021 0.000 2.488 78 G HA2 0.505 4.464 3.960 -0.002 0.000 0.301 78 G HA3 0.505 4.464 3.960 -0.002 0.000 0.301 78 G C -3.157 171.729 174.900 -0.023 0.000 1.339 78 G CA -0.673 44.410 45.100 -0.028 0.000 0.803 78 G HN 0.412 8.702 8.290 0.000 0.000 0.482 79 P HA 0.172 4.592 4.420 0.000 0.000 0.241 79 P C -0.018 177.274 177.300 -0.013 0.000 1.760 79 P CA 0.428 63.519 63.100 -0.016 0.000 1.081 79 P CB -0.026 31.668 31.700 -0.011 0.000 1.975 80 T N 2.817 117.362 114.554 -0.016 0.000 2.837 80 T HA 0.313 4.662 4.350 -0.002 0.000 0.285 80 T C -1.031 173.659 174.700 -0.016 0.000 0.984 80 T CA -2.208 59.882 62.100 -0.016 0.000 1.049 80 T CB 0.879 69.737 68.868 -0.017 0.000 0.947 80 T HN 0.104 8.344 8.240 0.000 0.000 0.472 81 P HA 0.059 4.479 4.420 0.000 0.000 0.225 81 P C 0.243 177.535 177.300 -0.013 0.000 1.148 81 P CA 0.514 63.606 63.100 -0.013 0.000 0.779 81 P CB 0.282 31.974 31.700 -0.013 0.000 0.780 82 V N -0.384 119.521 119.914 -0.015 0.000 3.120 82 V HA 0.325 4.444 4.120 -0.002 0.000 0.303 82 V C -1.443 174.642 176.094 -0.015 0.000 1.238 82 V CA -1.119 61.173 62.300 -0.014 0.000 1.008 82 V CB 2.249 34.064 31.823 -0.013 0.000 1.064 82 V HN -0.164 8.026 8.190 0.000 0.000 0.434 83 N N 4.595 123.287 118.700 -0.014 0.000 2.497 83 N HA 0.454 5.193 4.740 -0.002 0.000 0.268 83 N C -0.766 174.736 175.510 -0.013 0.000 1.171 83 N CA 0.315 53.357 53.050 -0.014 0.000 0.948 83 N CB 1.080 39.559 38.487 -0.014 0.000 1.069 83 N HN 0.592 8.972 8.380 0.000 0.000 0.460 84 I N 2.998 123.561 120.570 -0.013 0.000 2.466 84 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 84 I C -0.361 175.750 176.117 -0.010 0.000 1.026 84 I CA -0.732 60.560 61.300 -0.013 0.000 1.078 84 I CB 1.750 39.740 38.000 -0.016 0.000 1.249 84 I HN 0.154 8.364 8.210 0.000 0.000 0.429 85 I N 5.443 126.007 120.570 -0.010 0.000 2.307 85 I HA 0.373 4.542 4.170 -0.002 0.000 0.289 85 I C 0.861 176.972 176.117 -0.009 0.000 1.021 85 I CA 0.013 61.308 61.300 -0.008 0.000 1.224 85 I CB 0.667 38.661 38.000 -0.010 0.000 1.376 85 I HN 0.619 8.829 8.210 0.000 0.000 0.470 86 G N 5.707 114.504 108.800 -0.005 0.000 2.537 86 G HA2 0.367 4.326 3.960 -0.002 0.000 0.297 86 G HA3 0.367 4.326 3.960 -0.002 0.000 0.297 86 G C 0.885 175.782 174.900 -0.005 0.000 1.310 86 G CA -0.524 44.573 45.100 -0.006 0.000 1.027 86 G HN 0.577 8.867 8.290 0.000 0.000 0.505 87 R N 0.134 120.631 120.500 -0.004 0.000 2.159 87 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 87 R C 2.422 178.723 176.300 0.001 0.000 1.131 87 R CA 1.408 57.507 56.100 -0.003 0.000 0.982 87 R CB -0.183 30.116 30.300 -0.002 0.000 0.868 87 R HN 0.712 8.982 8.270 0.000 0.000 0.453 88 N N 1.333 120.037 118.700 0.006 0.000 2.149 88 N HA -0.207 4.532 4.740 -0.002 0.000 0.188 88 N C 1.600 177.116 175.510 0.010 0.000 1.019 88 N CA 1.557 54.613 53.050 0.011 0.000 0.857 88 N CB -0.337 38.161 38.487 0.017 0.000 0.997 88 N HN 0.295 8.675 8.380 0.000 0.000 0.426 89 L N -0.106 121.122 121.223 0.007 0.000 2.253 89 L HA 0.181 4.520 4.340 -0.002 0.000 0.205 89 L C 2.565 179.433 176.870 -0.003 0.000 1.078 89 L CA 0.072 54.916 54.840 0.006 0.000 0.805 89 L CB -0.233 41.830 42.059 0.008 0.000 0.963 89 L HN 0.010 8.240 8.230 0.000 0.000 0.459 90 L N 0.184 121.400 121.223 -0.011 0.000 2.042 90 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 90 L C 2.837 179.694 176.870 -0.023 0.000 1.076 90 L CA 2.051 56.877 54.840 -0.023 0.000 0.749 90 L CB -1.040 41.006 42.059 -0.022 0.000 0.893 90 L HN 0.465 8.695 8.230 0.000 0.000 0.432 91 T N -3.536 111.011 114.554 -0.011 0.000 2.833 91 T HA -0.249 4.100 4.350 -0.002 0.000 0.269 91 T C 1.752 176.450 174.700 -0.003 0.000 1.054 91 T CA 1.112 63.208 62.100 -0.007 0.000 1.135 91 T CB -0.292 68.575 68.868 -0.000 0.000 0.869 91 T HN 0.379 8.619 8.240 0.000 0.000 0.466 92 Q N 0.851 120.652 119.800 0.002 0.000 2.224 92 Q HA 0.079 4.418 4.340 -0.002 0.000 0.203 92 Q C 2.179 178.189 176.000 0.018 0.000 0.970 92 Q CA 1.335 57.146 55.803 0.013 0.000 0.865 92 Q CB -0.396 28.354 28.738 0.020 0.000 0.922 92 Q HN 0.875 9.145 8.270 0.000 0.000 0.445 93 I N -4.538 116.026 120.570 -0.010 0.000 3.861 93 I HA 0.393 4.562 4.170 -0.002 0.000 0.329 93 I C 0.790 176.864 176.117 -0.072 0.000 1.321 93 I CA 0.363 61.639 61.300 -0.040 0.000 1.126 93 I CB 0.031 37.939 38.000 -0.154 0.000 1.018 93 I HN 0.116 8.326 8.210 0.000 0.000 0.407 94 G N 1.523 110.304 108.800 -0.033 0.000 2.160 94 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.251 94 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.251 94 G C 0.292 175.165 174.900 -0.045 0.000 1.008 94 G CA 0.140 45.224 45.100 -0.027 0.000 0.724 94 G HN 0.617 8.907 8.290 0.000 0.000 0.514 95 C N 2.014 121.279 119.300 -0.058 0.000 2.632 95 C HA 0.731 5.190 4.460 -0.002 0.000 0.415 95 C C 1.246 176.218 174.990 -0.030 0.000 1.332 95 C CA 0.854 59.839 59.018 -0.055 0.000 1.874 95 C CB -0.557 27.146 27.740 -0.061 0.000 2.596 95 C HN 1.104 9.334 8.230 0.000 0.000 0.590 96 T N 4.710 119.250 114.554 -0.024 0.000 2.901 96 T HA 0.609 4.958 4.350 -0.002 0.000 0.293 96 T C -0.862 173.839 174.700 0.002 0.000 1.084 96 T CA -0.836 61.258 62.100 -0.010 0.000 1.008 96 T CB 1.009 69.869 68.868 -0.013 0.000 1.170 96 T HN 0.613 8.853 8.240 0.000 0.000 0.509 97 L N 1.794 123.030 121.223 0.023 0.000 2.309 97 L HA 0.603 4.942 4.340 -0.002 0.000 0.282 97 L C -0.604 176.315 176.870 0.080 0.000 1.036 97 L CA -0.825 54.052 54.840 0.062 0.000 0.806 97 L CB 1.276 43.394 42.059 0.098 0.000 1.220 97 L HN 0.758 8.988 8.230 0.000 0.000 0.429 98 N N 3.182 121.950 118.700 0.114 0.000 2.260 98 N HA 0.762 5.501 4.740 -0.002 0.000 0.293 98 N C -1.209 174.430 175.510 0.215 0.000 1.058 98 N CA -0.475 52.620 53.050 0.076 0.000 0.824 98 N CB 2.176 40.670 38.487 0.012 0.000 1.551 98 N HN 0.421 8.801 8.380 0.000 0.000 0.475 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 8.300 8.300 0.000 0.000 0.574