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 1yzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNDETG NDNGKGGEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTGRA DATA SEQUENCE GNQKGG 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 1.201 121.600 120.400 -0.002 0.000 2.362 2 D HA 0.340 4.978 4.640 -0.003 0.000 0.242 2 D C 0.383 176.682 176.300 -0.002 0.000 1.132 2 D CA -0.070 53.929 54.000 -0.003 0.000 0.907 2 D CB 1.246 42.044 40.800 -0.003 0.000 1.195 2 D HN 0.321 8.689 8.370 -0.002 0.000 0.429 3 L N -0.812 120.410 121.223 -0.002 0.000 2.129 3 L HA 0.070 4.409 4.340 -0.002 0.000 0.200 3 L C 0.243 177.112 176.870 -0.002 0.000 1.159 3 L CA 0.283 55.122 54.840 -0.002 0.000 0.795 3 L CB -0.089 41.969 42.059 -0.002 0.000 0.951 3 L HN -0.246 7.982 8.230 -0.003 0.000 0.463 4 E N -1.220 118.979 120.200 -0.002 0.000 3.964 4 E HA -0.404 3.944 4.350 -0.002 0.000 0.215 4 E C -1.456 175.143 176.600 -0.002 0.000 1.473 4 E CA 0.850 57.249 56.400 -0.002 0.000 2.344 4 E CB -0.674 29.024 29.700 -0.002 0.000 2.114 4 E HN -0.048 8.311 8.360 -0.002 0.000 0.475 5 D N -4.604 115.795 120.400 -0.002 0.000 2.931 5 D HA -0.386 4.254 4.640 -0.001 0.000 0.228 5 D C -1.691 174.608 176.300 -0.001 0.000 1.180 5 D CA 1.053 55.052 54.000 -0.001 0.000 0.784 5 D CB -0.602 40.198 40.800 -0.001 0.000 1.093 5 D HN 0.074 8.443 8.370 -0.002 0.000 0.421 6 N N -0.920 117.779 118.700 -0.001 0.000 2.479 6 N HA -0.001 4.739 4.740 -0.001 0.000 0.285 6 N C -1.010 174.499 175.510 -0.001 0.000 1.075 6 N CA 0.074 53.123 53.050 -0.001 0.000 0.967 6 N CB 0.820 39.306 38.487 -0.002 0.000 1.137 6 N HN -0.205 8.126 8.380 -0.002 0.048 0.472 7 D N 1.614 122.014 120.400 -0.001 0.000 1.927 7 D HA 0.094 4.733 4.640 -0.001 0.000 0.390 7 D C -0.778 175.521 176.300 -0.001 0.000 1.045 7 D CA 1.580 55.579 54.000 -0.001 0.000 0.947 7 D CB 1.818 42.617 40.800 -0.001 0.000 1.818 7 D HN 0.322 8.692 8.370 -0.001 0.000 0.543 8 E N -2.320 117.880 120.200 -0.001 0.000 2.416 8 E HA -0.087 4.262 4.350 -0.000 0.000 0.189 8 E C -0.189 176.411 176.600 -0.001 0.000 1.091 8 E CA 0.922 57.322 56.400 -0.001 0.000 0.889 8 E CB -0.855 28.844 29.700 -0.000 0.000 1.015 8 E HN 0.059 8.419 8.360 -0.001 0.000 0.479 9 T N 0.613 115.167 114.554 -0.001 0.000 3.393 9 T HA 0.037 4.387 4.350 -0.001 0.000 0.248 9 T C -0.426 174.274 174.700 -0.001 0.000 0.992 9 T CA -0.928 61.171 62.100 -0.001 0.000 0.929 9 T CB -0.694 68.173 68.868 -0.001 0.000 1.065 9 T HN -0.446 7.660 8.240 -0.001 0.134 0.597 10 G N 2.144 110.944 108.800 -0.000 0.000 2.353 10 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.294 10 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.294 10 G C 0.079 174.979 174.900 -0.000 0.000 1.077 10 G CA 0.355 45.455 45.100 -0.000 0.000 1.098 10 G HN 0.143 8.312 8.290 -0.000 0.120 0.511 11 N N -1.505 117.195 118.700 -0.000 0.000 2.336 11 N HA -0.077 4.663 4.740 -0.001 0.000 0.189 11 N C -0.337 175.173 175.510 -0.000 0.000 1.113 11 N CA 0.462 53.512 53.050 -0.000 0.000 0.858 11 N CB -0.192 38.295 38.487 -0.001 0.000 0.970 11 N HN -0.351 8.029 8.380 -0.000 0.000 0.471 12 D N -2.096 118.304 120.400 -0.000 0.000 2.339 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 12 D C -0.527 175.773 176.300 0.000 0.000 1.050 12 D CA 0.161 54.161 54.000 0.000 0.000 0.856 12 D CB -0.055 40.745 40.800 0.000 0.000 0.922 12 D HN -0.099 8.195 8.370 -0.000 0.076 0.518 13 N N -3.110 115.590 118.700 0.000 0.000 2.003 13 N HA -0.010 4.730 4.740 0.001 0.000 0.271 13 N C 1.479 176.989 175.510 0.000 0.000 1.166 13 N CA 0.506 53.556 53.050 0.000 0.000 0.760 13 N CB 0.921 39.408 38.487 0.001 0.000 1.607 13 N HN -0.816 7.494 8.380 0.000 0.070 0.588 14 G N 0.995 109.795 108.800 0.000 0.000 2.186 14 G HA2 -0.329 3.710 3.960 -0.000 0.000 0.266 14 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 14 G C -0.819 174.081 174.900 0.000 0.000 0.982 14 G CA 1.622 46.722 45.100 0.000 0.000 0.670 14 G HN -0.101 8.189 8.290 0.000 0.000 0.533 15 K N -2.961 117.439 120.400 0.001 0.000 2.938 15 K HA 0.041 4.361 4.320 0.001 0.000 0.266 15 K C 0.076 176.677 176.600 0.001 0.000 2.385 15 K CA -0.082 56.206 56.287 0.001 0.000 1.352 15 K CB 0.121 32.622 32.500 0.002 0.000 2.647 15 K HN -0.466 7.693 8.250 0.001 0.091 0.385 16 G N 2.547 111.348 108.800 0.001 0.000 2.338 16 G HA2 -0.205 3.756 3.960 0.002 0.000 0.296 16 G HA3 -0.205 3.755 3.960 0.001 0.000 0.296 16 G C 0.235 175.136 174.900 0.002 0.000 1.040 16 G CA 0.401 45.502 45.100 0.001 0.000 1.004 16 G HN 0.298 8.588 8.290 0.001 0.000 0.509 17 G N -1.453 107.348 108.800 0.002 0.000 5.432 17 G HA2 -0.022 3.939 3.960 0.002 0.000 0.221 17 G HA3 -0.022 3.939 3.960 0.003 0.000 0.221 17 G C -0.371 174.531 174.900 0.003 0.000 0.809 17 G CA -0.062 45.040 45.100 0.003 0.000 0.700 17 G HN -0.479 7.812 8.290 0.002 0.000 0.367 18 E N -0.610 119.592 120.200 0.003 0.000 2.502 18 E HA -0.091 4.262 4.350 0.004 0.000 0.194 18 E C 0.248 176.850 176.600 0.004 0.000 1.062 18 E CA -0.142 56.260 56.400 0.004 0.000 0.867 18 E CB 0.082 29.784 29.700 0.003 0.000 0.888 18 E HN 0.135 8.497 8.360 0.003 0.000 0.510 19 K N -1.663 118.739 120.400 0.003 0.000 9.541 19 K HA -0.457 3.865 4.320 0.003 0.000 0.451 19 K C -0.540 176.062 176.600 0.003 0.000 0.496 19 K CA 1.747 58.036 56.287 0.003 0.000 1.598 19 K CB -0.617 31.885 32.500 0.004 0.000 0.800 19 K HN -0.217 7.941 8.250 0.003 0.094 1.128 20 A N -1.683 121.139 122.820 0.004 0.000 2.930 20 A HA -0.263 4.059 4.320 0.004 0.000 0.273 20 A C -1.031 176.555 177.584 0.003 0.000 1.435 20 A CA 0.646 52.685 52.037 0.003 0.000 0.780 20 A CB -1.695 17.307 19.000 0.003 0.000 1.034 20 A HN 0.172 8.322 8.150 0.004 0.003 0.562 21 D N -0.565 119.837 120.400 0.003 0.000 2.306 21 D HA -0.114 4.527 4.640 0.003 0.000 0.239 21 D C 0.120 176.422 176.300 0.003 0.000 1.105 21 D CA 1.044 55.046 54.000 0.003 0.000 0.950 21 D CB 1.186 41.988 40.800 0.003 0.000 1.036 21 D HN -0.049 8.312 8.370 0.004 0.011 0.428 22 N N -2.058 116.644 118.700 0.004 0.000 2.875 22 N HA -0.022 4.720 4.740 0.004 0.000 0.253 22 N C -1.819 173.694 175.510 0.004 0.000 1.296 22 N CA 0.023 53.075 53.050 0.004 0.000 0.816 22 N CB 1.075 39.564 38.487 0.003 0.000 1.504 22 N HN -0.390 7.992 8.380 0.004 0.000 0.582 23 A N 1.267 124.090 122.820 0.005 0.000 4.152 23 A HA -0.310 4.013 4.320 0.006 0.000 0.256 23 A C -0.276 177.312 177.584 0.006 0.000 0.844 23 A CA 1.966 54.006 52.037 0.005 0.000 1.324 23 A CB -1.637 17.366 19.000 0.005 0.000 1.032 23 A HN 0.367 8.520 8.150 0.004 0.000 0.773 24 A N -1.470 121.354 122.820 0.005 0.000 1.855 24 A HA -0.322 4.002 4.320 0.006 0.000 0.215 24 A C 1.095 178.683 177.584 0.006 0.000 1.191 24 A CA 2.775 54.816 52.037 0.006 0.000 0.613 24 A CB -0.421 18.582 19.000 0.005 0.000 0.829 24 A HN 0.341 8.360 8.150 0.005 0.134 0.442 25 Q N -2.206 117.598 119.800 0.006 0.000 2.234 25 Q HA -0.314 4.030 4.340 0.006 0.000 0.206 25 Q C 1.824 177.828 176.000 0.007 0.000 0.980 25 Q CA 2.862 58.669 55.803 0.006 0.000 0.869 25 Q CB -1.254 27.487 28.738 0.005 0.000 0.912 25 Q HN 0.459 8.732 8.270 0.005 0.000 0.436 26 V N -1.023 118.895 119.914 0.007 0.000 2.453 26 V HA -0.359 3.766 4.120 0.009 0.000 0.247 26 V C 1.828 177.928 176.094 0.010 0.000 1.048 26 V CA 3.764 66.070 62.300 0.009 0.000 1.049 26 V CB -0.803 31.025 31.823 0.008 0.000 0.672 26 V HN 0.112 8.156 8.190 0.007 0.150 0.457 27 K N 0.920 121.326 120.400 0.010 0.000 2.025 27 K HA -0.377 3.951 4.320 0.013 0.000 0.207 27 K C 2.102 178.709 176.600 0.012 0.000 1.049 27 K CA 4.391 60.685 56.287 0.011 0.000 0.933 27 K CB -0.350 32.156 32.500 0.010 0.000 0.714 27 K HN -0.554 7.613 8.250 0.009 0.089 0.438 28 D N -0.716 119.691 120.400 0.010 0.000 2.182 28 D HA -0.204 4.443 4.640 0.011 0.000 0.201 28 D C 2.225 178.532 176.300 0.012 0.000 0.986 28 D CA 3.244 57.250 54.000 0.010 0.000 0.847 28 D CB -0.611 40.194 40.800 0.008 0.000 0.942 28 D HN -0.522 7.853 8.370 0.009 0.000 0.467 29 A N -0.372 122.455 122.820 0.012 0.000 1.855 29 A HA -0.205 4.122 4.320 0.012 0.000 0.215 29 A C 1.949 179.543 177.584 0.017 0.000 1.191 29 A CA 3.009 55.054 52.037 0.013 0.000 0.613 29 A CB -0.542 18.465 19.000 0.011 0.000 0.829 29 A HN -0.561 7.484 8.150 0.011 0.111 0.442 30 L N -2.852 118.382 121.223 0.018 0.000 2.012 30 L HA -0.453 3.901 4.340 0.024 0.000 0.210 30 L C 2.592 179.478 176.870 0.027 0.000 1.073 30 L CA 3.198 58.051 54.840 0.023 0.000 0.748 30 L CB -0.480 41.592 42.059 0.022 0.000 0.891 30 L HN 0.240 8.479 8.230 0.016 0.000 0.431 31 T N -2.610 111.958 114.554 0.023 0.000 2.803 31 T HA -0.471 3.897 4.350 0.029 0.000 0.269 31 T C 1.850 176.564 174.700 0.023 0.000 1.052 31 T CA 4.151 66.266 62.100 0.024 0.000 1.136 31 T CB -0.661 68.218 68.868 0.019 0.000 0.864 31 T HN 0.271 8.522 8.240 0.020 0.000 0.467 32 K N 2.423 122.835 120.400 0.020 0.000 2.002 32 K HA -0.295 4.034 4.320 0.015 0.000 0.209 32 K C 2.407 179.021 176.600 0.023 0.000 1.048 32 K CA 3.010 59.308 56.287 0.018 0.000 0.930 32 K CB -0.344 32.165 32.500 0.014 0.000 0.714 32 K HN -0.426 7.722 8.250 0.018 0.113 0.438 33 M N -2.311 117.306 119.600 0.028 0.000 2.213 33 M HA -0.378 4.121 4.480 0.033 0.000 0.263 33 M C 2.014 178.344 176.300 0.050 0.000 1.062 33 M CA 3.597 58.919 55.300 0.036 0.000 1.105 33 M CB -0.292 32.331 32.600 0.037 0.000 1.385 33 M HN -0.419 7.886 8.290 0.026 0.000 0.417 34 R N 0.207 120.738 120.500 0.051 0.000 2.082 34 R HA -0.484 3.913 4.340 0.096 0.000 0.234 34 R C 1.931 178.263 176.300 0.054 0.000 1.136 34 R CA 3.861 60.002 56.100 0.068 0.000 0.935 34 R CB -0.085 30.251 30.300 0.059 0.000 0.842 34 R HN -0.174 8.010 8.270 0.043 0.111 0.430 35 A N -2.384 120.455 122.820 0.031 0.000 2.024 35 A HA -0.241 4.080 4.320 0.003 0.000 0.220 35 A C 1.887 179.479 177.584 0.013 0.000 1.164 35 A CA 2.674 54.719 52.037 0.012 0.000 0.643 35 A CB -0.976 18.028 19.000 0.005 0.000 0.806 35 A HN -0.382 7.785 8.150 0.028 0.000 0.451 36 A N -1.025 121.810 122.820 0.024 0.000 1.883 36 A HA -0.427 3.899 4.320 0.010 0.000 0.217 36 A C 1.529 179.133 177.584 0.033 0.000 1.186 36 A CA 2.933 54.984 52.037 0.023 0.000 0.624 36 A CB -0.703 18.314 19.000 0.029 0.000 0.822 36 A HN -0.423 7.620 8.150 0.029 0.125 0.444 37 A N -1.509 121.352 122.820 0.069 0.000 1.858 37 A HA -0.316 4.074 4.320 0.116 0.000 0.216 37 A C 2.260 179.888 177.584 0.074 0.000 1.190 37 A CA 2.975 55.084 52.037 0.120 0.000 0.617 37 A CB -0.688 18.446 19.000 0.223 0.000 0.827 37 A HN -0.554 7.641 8.150 0.075 0.000 0.443 38 L N -3.220 118.012 121.223 0.016 0.000 2.027 38 L HA -0.428 3.866 4.340 -0.076 0.000 0.206 38 L C 2.773 179.599 176.870 -0.072 0.000 1.074 38 L CA 2.693 57.494 54.840 -0.065 0.000 0.745 38 L CB -0.629 41.370 42.059 -0.100 0.000 0.898 38 L HN -0.691 7.555 8.230 0.027 0.000 0.433 39 D N -0.655 119.718 120.400 -0.046 0.000 2.182 39 D HA -0.328 4.278 4.640 -0.057 0.000 0.201 39 D C 0.904 177.165 176.300 -0.066 0.000 0.986 39 D CA 2.998 56.968 54.000 -0.050 0.000 0.847 39 D CB -0.015 40.768 40.800 -0.028 0.000 0.942 39 D HN 0.651 8.880 8.370 -0.026 0.126 0.467 40 A N -3.040 119.746 122.820 -0.057 0.000 2.119 40 A HA -0.122 4.162 4.320 -0.061 0.000 0.217 40 A C 0.103 177.594 177.584 -0.155 0.000 1.153 40 A CA 1.574 53.569 52.037 -0.070 0.000 0.692 40 A CB -0.119 18.866 19.000 -0.026 0.000 0.799 40 A HN -0.036 7.880 8.150 -0.032 0.214 0.458 41 Q N -1.808 117.852 119.800 -0.234 0.000 2.604 41 Q HA -0.103 3.842 4.340 -0.658 0.000 0.223 41 Q C 0.113 175.907 176.000 -0.343 0.000 1.169 41 Q CA 0.689 56.192 55.803 -0.500 0.000 1.059 41 Q CB 0.035 28.373 28.738 -0.666 0.000 2.962 41 Q HN -0.181 7.785 8.270 -0.169 0.204 0.553 42 K N -0.032 120.155 120.400 -0.355 0.000 3.245 42 K HA -0.169 4.048 4.320 -0.171 0.000 0.285 42 K C -1.150 175.375 176.600 -0.125 0.000 1.156 42 K CA 1.076 57.248 56.287 -0.191 0.000 1.162 42 K CB -2.030 30.385 32.500 -0.140 0.000 1.365 42 K HN 0.341 8.297 8.250 -0.490 0.000 0.316 43 A N -0.404 122.345 122.820 -0.119 0.000 1.690 43 A HA 0.307 4.589 4.320 -0.065 0.000 0.213 43 A C -0.404 177.142 177.584 -0.065 0.000 1.785 43 A CA 1.184 53.174 52.037 -0.079 0.000 1.230 43 A CB 2.213 21.168 19.000 -0.076 0.000 1.175 43 A HN 0.570 8.538 8.150 -0.141 0.097 0.468 44 T N 0.898 115.410 114.554 -0.070 0.000 3.630 44 T HA 0.333 4.656 4.350 -0.044 0.000 0.238 44 T C -2.723 171.942 174.700 -0.057 0.000 1.195 44 T CA -2.699 59.370 62.100 -0.052 0.000 1.433 44 T CB -0.012 68.831 68.868 -0.041 0.000 0.940 44 T HN -0.046 8.142 8.240 -0.088 0.000 0.641 45 P HA -0.043 4.327 4.420 -0.084 0.000 0.235 45 P C -1.587 175.686 177.300 -0.045 0.000 1.068 45 P CA -0.240 62.821 63.100 -0.064 0.000 0.934 45 P CB -0.460 31.207 31.700 -0.055 0.000 0.863 46 P HA -0.157 4.249 4.420 -0.023 0.000 0.212 46 P C -0.396 176.892 177.300 -0.021 0.000 1.178 46 P CA 1.576 64.661 63.100 -0.026 0.000 0.915 46 P CB 0.496 32.183 31.700 -0.021 0.000 0.788 47 K N -6.606 113.781 120.400 -0.021 0.000 2.788 47 K HA 0.165 4.476 4.320 -0.015 0.000 0.190 47 K C -0.269 176.321 176.600 -0.016 0.000 1.143 47 K CA -0.203 56.075 56.287 -0.015 0.000 1.099 47 K CB -0.546 31.949 32.500 -0.009 0.000 0.767 47 K HN -0.011 8.223 8.250 -0.025 0.000 0.466 48 L N 1.093 122.301 121.223 -0.025 0.000 1.913 48 L HA -0.141 4.189 4.340 -0.017 0.000 0.215 48 L C 0.831 177.690 176.870 -0.020 0.000 1.117 48 L CA 0.730 55.555 54.840 -0.024 0.000 0.798 48 L CB 0.125 42.160 42.059 -0.041 0.000 0.893 48 L HN -0.343 7.868 8.230 -0.032 0.000 0.440 49 E N -0.629 119.557 120.200 -0.024 0.000 2.551 49 E HA -0.333 4.005 4.350 -0.020 0.000 0.251 49 E C -1.339 175.254 176.600 -0.012 0.000 1.210 49 E CA 1.159 57.548 56.400 -0.018 0.000 0.725 49 E CB -0.709 28.981 29.700 -0.016 0.000 1.290 49 E HN -0.086 8.255 8.360 -0.032 0.000 0.413 50 D N -5.798 114.596 120.400 -0.010 0.000 3.181 50 D HA 0.011 4.648 4.640 -0.004 0.000 0.285 50 D C -0.995 175.304 176.300 -0.002 0.000 1.636 50 D CA 0.509 54.507 54.000 -0.005 0.000 0.848 50 D CB 0.134 40.931 40.800 -0.004 0.000 1.521 50 D HN -0.168 8.151 8.370 -0.013 0.044 0.485 51 K N -1.599 118.799 120.400 -0.003 0.000 3.003 51 K HA 0.050 4.375 4.320 0.008 0.000 0.213 51 K C -0.153 176.450 176.600 0.005 0.000 1.785 51 K CA 0.010 56.300 56.287 0.004 0.000 1.275 51 K CB 1.341 33.844 32.500 0.007 0.000 2.112 51 K HN -0.449 7.796 8.250 -0.008 0.000 0.542 52 S N -0.727 114.970 115.700 -0.004 0.000 3.460 52 S HA -0.199 4.261 4.470 -0.016 0.000 0.637 52 S C -2.116 172.497 174.600 0.020 0.000 2.505 52 S CA 0.301 58.500 58.200 -0.002 0.000 2.686 52 S CB -0.208 62.991 63.200 -0.001 0.000 0.330 52 S HN -0.182 8.120 8.310 -0.014 0.000 1.795 53 P HA -0.051 4.414 4.420 0.076 0.000 0.233 53 P C -2.153 175.173 177.300 0.042 0.000 1.576 53 P CA 0.625 63.757 63.100 0.053 0.000 0.962 53 P CB -0.964 30.767 31.700 0.053 0.000 1.859 54 D N 0.560 120.983 120.400 0.038 0.000 2.505 54 D HA 0.160 4.818 4.640 0.029 0.000 0.250 54 D C -0.914 175.407 176.300 0.035 0.000 1.164 54 D CA -0.944 53.074 54.000 0.031 0.000 0.870 54 D CB 1.481 42.294 40.800 0.022 0.000 1.160 54 D HN 0.278 8.595 8.370 0.040 0.077 0.549 55 S N 3.839 119.560 115.700 0.035 0.000 3.953 55 S HA -0.240 4.248 4.470 0.031 0.000 0.640 55 S C -1.598 173.031 174.600 0.048 0.000 1.705 55 S CA 0.058 58.279 58.200 0.036 0.000 1.870 55 S CB -2.313 60.905 63.200 0.030 0.000 0.327 55 S HN 0.272 8.602 8.310 0.033 0.000 1.793 56 P HA -0.148 4.308 4.420 0.060 0.000 0.231 56 P C 0.023 177.375 177.300 0.088 0.000 1.154 56 P CA 1.400 64.537 63.100 0.062 0.000 0.762 56 P CB -0.330 31.402 31.700 0.053 0.000 0.790 57 E N -0.444 119.808 120.200 0.086 0.000 2.147 57 E HA -0.368 4.049 4.350 0.110 0.000 0.199 57 E C 1.551 178.266 176.600 0.193 0.000 1.005 57 E CA 2.601 59.069 56.400 0.114 0.000 0.810 57 E CB -0.820 28.929 29.700 0.080 0.000 0.736 57 E HN -0.305 7.957 8.360 0.067 0.138 0.460 58 M N -1.854 117.850 119.600 0.173 0.000 2.064 58 M HA -0.371 4.325 4.480 0.359 0.000 0.260 58 M C 1.952 178.353 176.300 0.168 0.000 1.073 58 M CA 4.602 60.034 55.300 0.221 0.000 1.124 58 M CB -0.143 32.538 32.600 0.134 0.000 1.326 58 M HN -0.721 7.631 8.290 0.124 0.012 0.410 59 K N -1.150 119.312 120.400 0.104 0.000 2.002 59 K HA -0.402 3.925 4.320 0.011 0.000 0.209 59 K C 2.310 178.979 176.600 0.115 0.000 1.048 59 K CA 3.444 59.772 56.287 0.068 0.000 0.930 59 K CB -0.583 31.957 32.500 0.065 0.000 0.714 59 K HN -0.363 7.944 8.250 0.094 0.000 0.438 60 D N -1.213 119.269 120.400 0.137 0.000 2.190 60 D HA -0.325 4.380 4.640 0.109 0.000 0.200 60 D C 1.284 177.715 176.300 0.218 0.000 0.992 60 D CA 3.719 57.802 54.000 0.139 0.000 0.854 60 D CB -0.037 40.829 40.800 0.111 0.000 0.936 60 D HN 0.059 8.502 8.370 0.122 0.000 0.462 61 F N -0.735 119.281 119.950 0.110 0.000 2.098 61 F HA -0.248 4.375 4.527 0.160 0.000 0.294 61 F C 1.438 177.394 175.800 0.260 0.000 1.107 61 F CA 1.875 59.977 58.000 0.170 0.000 1.234 61 F CB -0.149 38.939 39.000 0.147 0.000 1.002 61 F HN -0.736 7.660 8.300 0.340 0.107 0.472 62 R N -0.842 119.469 120.500 -0.316 0.000 2.070 62 R HA -0.484 3.499 4.340 -0.595 0.000 0.232 62 R C 2.492 178.550 176.300 -0.403 0.000 1.138 62 R CA 3.972 59.787 56.100 -0.475 0.000 0.936 62 R CB -0.386 29.726 30.300 -0.313 0.000 0.839 62 R HN 0.522 8.562 8.270 -0.113 0.162 0.429 63 H N -1.950 116.965 119.070 -0.257 0.000 2.489 63 H HA -0.180 4.210 4.556 -0.276 0.000 0.293 63 H C 2.327 177.549 175.328 -0.177 0.000 1.066 63 H CA 1.579 57.498 56.048 -0.216 0.000 1.305 63 H CB 0.288 29.984 29.762 -0.110 0.000 1.386 63 H HN 0.846 8.997 8.280 0.004 0.131 0.551 64 G N -0.874 107.951 108.800 0.042 0.000 2.456 64 G HA2 -0.253 3.718 3.960 0.018 0.000 0.213 64 G HA3 -0.253 3.893 3.960 0.159 -0.090 0.213 64 G C 0.625 175.571 174.900 0.077 0.000 1.215 64 G CA 1.359 46.504 45.100 0.075 0.000 0.805 64 G HN 0.098 8.177 8.290 0.073 0.255 0.537 65 F N -0.268 119.756 119.950 0.123 0.000 2.451 65 F HA -0.309 4.285 4.527 0.113 0.000 0.299 65 F C 0.925 176.753 175.800 0.047 0.000 1.101 65 F CA 0.704 58.770 58.000 0.110 0.000 1.436 65 F CB -0.529 38.589 39.000 0.196 0.000 1.074 65 F HN 0.427 8.835 8.300 0.355 0.105 0.553 66 D N 1.320 121.204 120.400 -0.860 0.000 2.103 66 D HA -0.271 3.906 4.640 -0.771 0.000 0.199 66 D C 2.078 178.254 176.300 -0.207 0.000 0.978 66 D CA 3.566 57.165 54.000 -0.667 0.000 0.829 66 D CB -0.171 40.281 40.800 -0.580 0.000 0.981 66 D HN -0.208 7.652 8.370 -0.770 0.048 0.464 67 I N 0.190 120.698 120.570 -0.104 0.000 2.163 67 I HA -0.551 3.604 4.170 -0.025 0.000 0.243 67 I C 1.828 177.942 176.117 -0.005 0.000 1.085 67 I CA 3.817 65.098 61.300 -0.032 0.000 1.347 67 I CB -0.001 37.979 38.000 -0.032 0.000 1.044 67 I HN -0.855 7.290 8.210 -0.109 0.000 0.408 68 L N -1.043 120.196 121.223 0.026 0.000 2.012 68 L HA -0.460 3.909 4.340 0.047 0.000 0.210 68 L C 2.457 179.370 176.870 0.073 0.000 1.073 68 L CA 3.581 58.460 54.840 0.064 0.000 0.748 68 L CB -0.457 41.671 42.059 0.116 0.000 0.891 68 L HN -0.630 7.616 8.230 0.026 0.000 0.431 69 V N -1.087 118.886 119.914 0.099 0.000 2.490 69 V HA -0.475 3.714 4.120 0.116 0.000 0.250 69 V C 2.045 178.165 176.094 0.044 0.000 1.061 69 V CA 4.239 66.603 62.300 0.106 0.000 1.064 69 V CB -0.562 31.372 31.823 0.186 0.000 0.670 69 V HN 0.378 8.516 8.190 0.106 0.116 0.461 70 G N -1.803 107.000 108.800 0.006 0.000 2.422 70 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.218 70 G HA3 -0.276 3.690 3.960 -0.017 -0.016 0.218 70 G C 0.982 175.887 174.900 0.007 0.000 1.146 70 G CA 2.275 47.373 45.100 -0.004 0.000 0.769 70 G HN 0.669 8.720 8.290 -0.014 0.230 0.547 71 Q N 0.585 120.393 119.800 0.013 0.000 2.354 71 Q HA -0.019 4.517 4.340 0.009 -0.190 0.203 71 Q C 2.354 178.366 176.000 0.020 0.000 0.933 71 Q CA 1.565 57.376 55.803 0.014 0.000 0.901 71 Q CB -0.094 28.651 28.738 0.012 0.000 1.007 71 Q HN -0.020 8.259 8.270 0.015 0.000 0.495 72 I N 2.367 122.954 120.570 0.029 0.000 2.226 72 I HA -0.563 3.624 4.170 0.029 0.000 0.245 72 I C 1.717 177.851 176.117 0.027 0.000 1.100 72 I CA 4.494 65.814 61.300 0.033 0.000 1.374 72 I CB -0.210 37.819 38.000 0.048 0.000 1.057 72 I HN 0.179 8.295 8.210 0.035 0.115 0.413 73 D N -0.530 119.886 120.400 0.027 0.000 2.097 73 D HA -0.296 4.358 4.640 0.022 0.000 0.197 73 D C 1.727 178.035 176.300 0.015 0.000 0.984 73 D CA 3.734 57.746 54.000 0.021 0.000 0.826 73 D CB -0.255 40.557 40.800 0.020 0.000 0.973 73 D HN -0.488 7.895 8.370 0.029 0.004 0.460 74 D N -0.637 119.770 120.400 0.012 0.000 2.117 74 D HA -0.283 4.361 4.640 0.007 0.000 0.197 74 D C 2.376 178.682 176.300 0.009 0.000 0.987 74 D CA 3.026 57.032 54.000 0.009 0.000 0.829 74 D CB -0.516 40.288 40.800 0.007 0.000 0.961 74 D HN -0.632 7.686 8.370 0.013 0.060 0.460 75 A N -0.889 121.938 122.820 0.012 0.000 1.968 75 A HA -0.099 4.226 4.320 0.009 0.000 0.217 75 A C 1.907 179.498 177.584 0.011 0.000 1.169 75 A CA 2.690 54.734 52.037 0.011 0.000 0.638 75 A CB -0.350 18.658 19.000 0.013 0.000 0.812 75 A HN 0.427 8.469 8.150 0.014 0.117 0.446 76 L N -0.916 120.315 121.223 0.013 0.000 2.056 76 L HA -0.394 3.954 4.340 0.012 0.000 0.207 76 L C 1.113 177.989 176.870 0.010 0.000 1.078 76 L CA 3.525 58.372 54.840 0.013 0.000 0.749 76 L CB 0.029 42.098 42.059 0.016 0.000 0.901 76 L HN 0.092 8.229 8.230 0.015 0.102 0.433 77 K N -0.845 119.561 120.400 0.010 0.000 2.103 77 K HA -0.398 3.927 4.320 0.008 0.000 0.207 77 K C 2.257 178.861 176.600 0.007 0.000 1.048 77 K CA 3.092 59.384 56.287 0.008 0.000 0.930 77 K CB -0.774 31.730 32.500 0.007 0.000 0.716 77 K HN -0.306 7.950 8.250 0.011 0.000 0.444 78 L N 0.016 121.243 121.223 0.007 0.000 2.017 78 L HA -0.302 4.041 4.340 0.005 0.000 0.208 78 L C 2.181 179.055 176.870 0.006 0.000 1.073 78 L CA 2.420 57.263 54.840 0.006 0.000 0.745 78 L CB -1.191 40.872 42.059 0.006 0.000 0.894 78 L HN -0.634 7.512 8.230 0.008 0.088 0.432 79 A N -1.853 120.971 122.820 0.007 0.000 1.865 79 A HA -0.279 4.045 4.320 0.006 0.000 0.217 79 A C 2.874 180.462 177.584 0.006 0.000 1.191 79 A CA 2.649 54.690 52.037 0.007 0.000 0.623 79 A CB -0.446 18.559 19.000 0.008 0.000 0.826 79 A HN -0.192 7.889 8.150 0.008 0.074 0.444 80 N N -1.574 117.130 118.700 0.006 0.000 2.022 80 N HA -0.256 4.487 4.740 0.006 0.000 0.194 80 N C 1.604 177.117 175.510 0.005 0.000 1.057 80 N CA 2.515 55.569 53.050 0.006 0.000 0.849 80 N CB -0.388 38.103 38.487 0.006 0.000 1.044 80 N HN -0.033 8.351 8.380 0.007 0.000 0.424 81 E N 0.439 120.642 120.200 0.005 0.000 2.516 81 E HA -0.048 4.305 4.350 0.004 0.000 0.199 81 E C 0.046 176.648 176.600 0.004 0.000 1.069 81 E CA 0.063 56.466 56.400 0.004 0.000 0.876 81 E CB 0.238 29.940 29.700 0.004 0.000 0.843 81 E HN 0.206 8.463 8.360 0.005 0.106 0.530 82 G N -2.755 106.047 108.800 0.004 0.000 2.694 82 G HA2 0.219 4.181 3.960 0.003 0.000 0.290 82 G HA3 0.219 4.221 3.960 0.004 -0.040 0.290 82 G C -2.143 172.759 174.900 0.004 0.000 1.386 82 G CA -0.798 44.304 45.100 0.004 0.000 0.872 82 G HN -0.570 7.456 8.290 0.004 0.267 0.475 83 K N -1.032 119.370 120.400 0.003 0.000 2.679 83 K HA -0.010 4.312 4.320 0.003 0.000 0.280 83 K C 0.985 177.588 176.600 0.004 0.000 1.040 83 K CA -0.402 55.887 56.287 0.003 0.000 1.002 83 K CB 1.483 33.985 32.500 0.003 0.000 1.276 83 K HN -0.148 8.104 8.250 0.003 0.000 0.492 84 V N 1.386 121.303 119.914 0.004 0.000 2.825 84 V HA -0.055 4.068 4.120 0.005 0.000 0.246 84 V C 0.862 176.958 176.094 0.004 0.000 1.068 84 V CA 3.135 65.438 62.300 0.004 0.000 1.088 84 V CB -0.407 31.419 31.823 0.004 0.000 0.733 84 V HN 0.395 8.587 8.190 0.003 0.000 0.468 85 K N 0.775 121.177 120.400 0.003 0.000 2.002 85 K HA -0.192 4.130 4.320 0.003 0.000 0.209 85 K C 1.510 178.112 176.600 0.003 0.000 1.048 85 K CA 3.269 59.558 56.287 0.003 0.000 0.930 85 K CB -0.745 31.757 32.500 0.003 0.000 0.714 85 K HN 0.212 8.464 8.250 0.003 0.000 0.438 86 E N -3.270 116.932 120.200 0.003 0.000 2.077 86 E HA -0.293 4.059 4.350 0.003 0.000 0.193 86 E C 2.078 178.680 176.600 0.004 0.000 0.989 86 E CA 3.037 59.439 56.400 0.003 0.000 0.800 86 E CB -0.757 28.945 29.700 0.003 0.000 0.746 86 E HN 0.402 8.763 8.360 0.003 0.000 0.452 87 A N -0.813 122.010 122.820 0.004 0.000 1.873 87 A HA -0.312 4.012 4.320 0.005 0.000 0.215 87 A C 1.945 179.532 177.584 0.005 0.000 1.186 87 A CA 3.085 55.125 52.037 0.005 0.000 0.616 87 A CB -0.572 18.431 19.000 0.006 0.000 0.823 87 A HN -0.665 7.415 8.150 0.004 0.073 0.442 88 Q N -0.868 118.935 119.800 0.005 0.000 2.181 88 Q HA -0.349 3.994 4.340 0.006 0.000 0.205 88 Q C 2.036 178.039 176.000 0.004 0.000 0.980 88 Q CA 2.433 58.239 55.803 0.005 0.000 0.862 88 Q CB -0.862 27.879 28.738 0.004 0.000 0.905 88 Q HN 0.590 8.736 8.270 0.005 0.127 0.429 89 A N -0.762 122.061 122.820 0.004 0.000 1.908 89 A HA -0.202 4.322 4.320 0.003 -0.202 0.218 89 A C 1.401 178.987 177.584 0.004 0.000 1.181 89 A CA 2.683 54.722 52.037 0.003 0.000 0.627 89 A CB -0.890 18.111 19.000 0.003 0.000 0.818 89 A HN -0.100 7.939 8.150 0.004 0.114 0.445 90 A N -1.950 120.873 122.820 0.004 0.000 1.940 90 A HA -0.308 4.014 4.320 0.004 0.000 0.219 90 A C 1.888 179.475 177.584 0.005 0.000 1.176 90 A CA 2.747 54.787 52.037 0.005 0.000 0.631 90 A CB -0.896 18.107 19.000 0.005 0.000 0.814 90 A HN -0.489 7.566 8.150 0.004 0.098 0.446 91 A N -2.319 120.504 122.820 0.006 0.000 1.933 91 A HA -0.444 3.881 4.320 0.008 0.000 0.218 91 A C 1.911 179.498 177.584 0.005 0.000 1.175 91 A CA 2.858 54.899 52.037 0.007 0.000 0.628 91 A CB -0.669 18.335 19.000 0.007 0.000 0.814 91 A HN -0.418 7.633 8.150 0.006 0.102 0.444 92 E N -1.520 118.683 120.200 0.004 0.000 2.023 92 E HA -0.510 3.842 4.350 0.003 0.000 0.196 92 E C 2.599 179.200 176.600 0.003 0.000 1.003 92 E CA 3.265 59.667 56.400 0.003 0.000 0.809 92 E CB -0.253 29.449 29.700 0.003 0.000 0.755 92 E HN -0.487 7.768 8.360 0.004 0.107 0.449 93 Q N -1.934 117.867 119.800 0.002 0.000 2.124 93 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 93 Q C 2.766 178.767 176.000 0.001 0.000 0.977 93 Q CA 2.807 58.611 55.803 0.001 0.000 0.850 93 Q CB -0.144 28.595 28.738 0.001 0.000 0.901 93 Q HN -0.614 7.658 8.270 0.002 0.000 0.429 94 L N -1.300 119.924 121.223 0.003 0.000 2.395 94 L HA -0.187 4.154 4.340 0.002 0.000 0.218 94 L C 2.046 178.919 176.870 0.004 0.000 1.130 94 L CA 1.847 56.689 54.840 0.004 0.000 0.826 94 L CB -0.536 41.527 42.059 0.006 0.000 0.941 94 L HN 0.181 8.334 8.230 0.004 0.079 0.451 95 K N 0.255 120.658 120.400 0.004 0.000 2.062 95 K HA -0.279 4.044 4.320 0.006 0.000 0.205 95 K C 1.951 178.552 176.600 0.003 0.000 1.051 95 K CA 3.106 59.396 56.287 0.004 0.000 0.941 95 K CB -0.425 32.078 32.500 0.004 0.000 0.719 95 K HN 0.153 8.144 8.250 0.004 0.261 0.440 96 T N -2.411 112.143 114.554 0.001 0.000 2.904 96 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 96 T C 1.050 175.748 174.700 -0.002 0.000 1.059 96 T CA 2.301 64.400 62.100 -0.000 0.000 1.137 96 T CB 0.087 68.954 68.868 -0.001 0.000 0.879 96 T HN -0.618 7.623 8.240 0.001 0.000 0.467 97 T N -0.039 114.514 114.554 -0.002 0.000 2.896 97 T HA -0.102 4.244 4.350 -0.008 0.000 0.238 97 T C 0.728 175.426 174.700 -0.003 0.000 1.045 97 T CA 2.741 64.838 62.100 -0.005 0.000 1.248 97 T CB 0.950 69.814 68.868 -0.006 0.000 0.955 97 T HN -0.774 7.371 8.240 -0.001 0.095 0.416 98 G N 2.138 110.938 108.800 0.000 0.000 2.879 98 G HA2 -0.453 3.660 3.960 0.009 0.000 0.353 98 G HA3 -0.453 3.511 3.960 0.008 0.000 0.353 98 G C -0.076 174.826 174.900 0.003 0.000 1.182 98 G CA 1.222 46.325 45.100 0.005 0.000 0.957 98 G HN -0.075 8.155 8.290 0.001 0.060 0.587 99 R N 1.447 121.949 120.500 0.004 0.000 2.584 99 R HA -0.039 4.304 4.340 0.005 0.000 0.253 99 R C -1.842 174.450 176.300 -0.013 0.000 1.251 99 R CA -0.562 55.539 56.100 0.001 0.000 1.129 99 R CB 0.671 30.975 30.300 0.007 0.000 1.239 99 R HN -0.238 8.035 8.270 0.005 0.000 0.595 100 A N -1.757 121.052 122.820 -0.019 0.000 1.592 100 A HA 0.137 4.442 4.320 -0.026 0.000 0.195 100 A C 1.088 178.653 177.584 -0.031 0.000 1.632 100 A CA 0.427 52.444 52.037 -0.032 0.000 1.481 100 A CB -0.247 18.719 19.000 -0.057 0.000 1.388 100 A HN -0.151 7.992 8.150 -0.013 0.000 0.540 101 G N 0.438 109.216 108.800 -0.036 0.000 2.473 101 G HA2 -0.158 3.786 3.960 -0.027 0.000 0.212 101 G HA3 -0.158 3.785 3.960 -0.029 0.000 0.212 101 G C 1.008 175.904 174.900 -0.007 0.000 1.211 101 G CA 0.166 45.251 45.100 -0.025 0.000 0.813 101 G HN 0.311 8.575 8.290 -0.044 0.000 0.541 102 N N -3.150 115.552 118.700 0.004 0.000 2.282 102 N HA -0.445 4.307 4.740 0.020 0.000 0.222 102 N C -0.857 174.661 175.510 0.013 0.000 0.937 102 N CA 2.133 55.190 53.050 0.012 0.000 2.775 102 N CB -0.610 37.881 38.487 0.007 0.000 0.817 102 N HN 0.387 8.770 8.380 0.005 0.000 0.463 103 Q N -1.004 118.801 119.800 0.009 0.000 2.681 103 Q HA 0.040 4.387 4.340 0.012 0.000 0.174 103 Q C -0.956 175.053 176.000 0.015 0.000 1.063 103 Q CA -0.530 55.279 55.803 0.010 0.000 0.880 103 Q CB 1.322 30.063 28.738 0.006 0.000 3.009 103 Q HN 0.028 8.154 8.270 0.003 0.146 0.427 104 K N -2.136 118.272 120.400 0.014 0.000 6.999 104 K HA -0.259 4.071 4.320 0.017 0.000 0.712 104 K C -0.593 176.025 176.600 0.030 0.000 2.465 104 K CA 0.448 56.746 56.287 0.019 0.000 1.780 104 K CB 0.262 32.772 32.500 0.016 0.000 1.897 104 K HN 0.188 8.445 8.250 0.011 0.000 0.299 105 G N 1.204 110.023 108.800 0.031 0.000 2.216 105 G HA2 -0.314 3.667 3.960 0.036 0.000 0.269 105 G HA3 -0.314 3.678 3.960 0.054 0.000 0.269 105 G C -1.077 173.846 174.900 0.039 0.000 0.981 105 G CA 0.582 45.706 45.100 0.041 0.000 0.658 105 G HN 0.326 8.631 8.290 0.026 0.000 0.539 106 G N 0.000 108.818 108.800 0.030 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 106 G CA 0.000 45.115 45.100 0.024 0.000 0.502 106 G HN 0.000 8.193 8.290 0.026 0.112 0.925