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 1wib_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSXGPP KFDPNEVKVV YLRCTGGEVG ATSALAPKIG PLGLSPKKVG DATA SEQUENCE DDIAKATGDW KGLRITVKLT IQNRQAQIEV VPSASALSGP SSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -6 G C 0.000 174.901 174.900 0.002 0.000 0.946 -6 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -5 S N -0.972 114.729 115.700 0.002 0.000 2.588 -5 S HA 0.793 5.264 4.470 0.002 0.000 0.269 -5 S C -1.484 173.118 174.600 0.002 0.000 1.157 -5 S CA -0.484 57.717 58.200 0.002 0.000 0.824 -5 S CB 1.959 65.161 63.200 0.002 0.000 1.126 -5 S HN 0.812 9.123 8.310 0.002 0.000 0.464 -4 S N 0.866 116.567 115.700 0.003 0.000 2.535 -4 S HA 0.636 5.107 4.470 0.002 0.000 0.272 -4 S C -1.188 173.414 174.600 0.003 0.000 1.149 -4 S CA -0.733 57.468 58.200 0.003 0.000 0.888 -4 S CB 0.625 63.827 63.200 0.003 0.000 1.110 -4 S HN 0.433 8.745 8.310 0.003 0.000 0.463 -3 G N 2.122 110.924 108.800 0.003 0.000 2.667 -3 G HA2 0.145 4.107 3.960 0.003 0.000 0.250 -3 G HA3 0.145 4.107 3.960 0.003 0.000 0.250 -3 G C -1.027 173.875 174.900 0.004 0.000 1.212 -3 G CA -0.053 45.048 45.100 0.003 0.000 0.874 -3 G HN 0.534 8.826 8.290 0.002 0.000 0.561 -2 S N -0.889 114.813 115.700 0.004 0.000 2.748 -2 S HA -0.022 4.451 4.470 0.005 0.000 0.241 -2 S C 0.310 174.913 174.600 0.005 0.000 1.064 -2 S CA 0.081 58.284 58.200 0.005 0.000 0.892 -2 S CB 0.474 63.678 63.200 0.006 0.000 0.810 -2 S HN 0.054 8.366 8.310 0.004 0.000 0.555 2 P HA 0.405 4.826 4.420 0.002 0.000 0.272 2 P C -1.474 175.833 177.300 0.011 0.000 1.240 2 P CA -0.853 62.252 63.100 0.009 0.000 0.791 2 P CB -0.386 31.322 31.700 0.013 0.000 0.978 3 P HA 0.112 4.535 4.420 0.004 0.000 0.288 3 P C -1.210 176.102 177.300 0.019 0.000 1.291 3 P CA -0.211 62.888 63.100 -0.002 0.000 0.766 3 P CB 0.876 32.558 31.700 -0.030 0.000 1.242 4 K N -2.196 118.219 120.400 0.026 0.000 2.512 4 K HA 0.189 4.602 4.320 0.155 0.000 0.263 4 K C -0.641 176.017 176.600 0.096 0.000 0.966 4 K CA -0.836 55.512 56.287 0.103 0.000 0.851 4 K CB 2.424 34.991 32.500 0.112 0.000 1.395 4 K HN 0.003 8.257 8.250 0.007 0.000 0.440 5 F N 1.169 121.122 119.950 0.005 0.000 2.587 5 F HA -0.050 4.481 4.527 0.006 0.000 0.327 5 F C -0.295 175.507 175.800 0.004 0.000 1.232 5 F CA 1.796 59.799 58.000 0.005 0.000 1.353 5 F CB 0.589 39.592 39.000 0.005 0.000 1.156 5 F HN 0.067 8.761 8.300 0.655 0.000 0.599 6 D N -0.912 119.593 120.400 0.175 0.000 2.769 6 D HA 0.280 4.982 4.640 0.103 0.000 0.219 6 D C -1.614 174.738 176.300 0.087 0.000 1.245 6 D CA -1.361 52.698 54.000 0.099 0.000 0.801 6 D CB 2.955 43.781 40.800 0.044 0.000 1.598 6 D HN -0.283 8.200 8.370 0.189 0.000 0.485 7 P HA 0.017 4.474 4.420 0.061 0.000 0.221 7 P C -0.088 177.233 177.300 0.036 0.000 1.150 7 P CA 1.239 64.369 63.100 0.051 0.000 0.800 7 P CB 0.721 32.443 31.700 0.038 0.000 0.787 8 N N -1.487 117.230 118.700 0.028 0.000 2.013 8 N HA -0.145 4.605 4.740 0.016 0.000 0.195 8 N C 0.597 176.116 175.510 0.015 0.000 1.051 8 N CA 1.236 54.296 53.050 0.018 0.000 0.851 8 N CB -0.340 38.154 38.487 0.012 0.000 1.044 8 N HN 0.103 8.472 8.380 0.031 0.030 0.422 9 E N -0.608 119.599 120.200 0.011 0.000 2.409 9 E HA -0.093 4.258 4.350 0.001 0.000 0.257 9 E C -0.308 176.300 176.600 0.014 0.000 1.150 9 E CA -0.080 56.322 56.400 0.003 0.000 0.942 9 E CB 0.943 30.633 29.700 -0.018 0.000 0.979 9 E HN -0.194 8.172 8.360 0.010 0.000 0.447 10 V N 0.134 120.055 119.914 0.011 0.000 2.709 10 V HA 0.188 4.327 4.120 0.032 0.000 0.308 10 V C -1.237 174.869 176.094 0.021 0.000 1.062 10 V CA -1.223 61.089 62.300 0.021 0.000 0.901 10 V CB 2.868 34.701 31.823 0.018 0.000 1.003 10 V HN 0.102 8.295 8.190 0.004 0.000 0.425 11 K N 8.516 128.936 120.400 0.034 0.000 2.426 11 K HA 0.424 4.765 4.320 0.036 0.000 0.251 11 K C -1.921 174.704 176.600 0.042 0.000 0.941 11 K CA -0.871 55.441 56.287 0.041 0.000 0.808 11 K CB 2.836 35.364 32.500 0.047 0.000 1.265 11 K HN 0.380 8.656 8.250 0.043 0.000 0.432 12 V N 2.592 122.539 119.914 0.054 0.000 2.581 12 V HA 0.178 4.279 4.120 -0.031 0.000 0.303 12 V C -0.458 175.663 176.094 0.045 0.000 1.041 12 V CA -1.973 60.332 62.300 0.009 0.000 0.907 12 V CB 1.526 33.340 31.823 -0.014 0.000 0.994 12 V HN 0.195 8.432 8.190 0.079 0.000 0.442 13 V N 5.687 125.567 119.914 -0.057 0.000 2.540 13 V HA 0.275 4.492 4.120 0.162 0.000 0.302 13 V C -1.780 174.254 176.094 -0.100 0.000 1.035 13 V CA -0.747 61.568 62.300 0.025 0.000 0.873 13 V CB 3.029 34.871 31.823 0.031 0.000 0.992 13 V HN 0.614 8.618 8.190 -0.130 0.108 0.428 14 Y N 4.835 125.146 120.300 0.019 0.000 2.387 14 Y HA 0.574 5.289 4.550 0.016 -0.155 0.336 14 Y C 0.472 176.382 175.900 0.016 0.000 1.067 14 Y CA -1.008 57.101 58.100 0.015 0.000 1.114 14 Y CB 2.106 40.572 38.460 0.010 0.000 1.208 14 Y HN 0.133 8.650 8.280 0.396 0.000 0.458 15 L N 2.714 124.021 121.223 0.140 0.000 2.455 15 L HA 0.322 4.718 4.340 0.094 0.000 0.264 15 L C -1.352 175.566 176.870 0.080 0.000 0.968 15 L CA -0.274 54.620 54.840 0.090 0.000 0.827 15 L CB 3.359 45.450 42.059 0.053 0.000 1.317 15 L HN 0.122 8.424 8.230 0.120 0.000 0.407 16 R N 3.566 124.105 120.500 0.065 0.000 2.229 16 R HA 0.223 4.598 4.340 0.058 0.000 0.332 16 R C -1.089 175.237 176.300 0.043 0.000 0.989 16 R CA -0.376 55.756 56.100 0.052 0.000 0.842 16 R CB -0.298 30.028 30.300 0.043 0.000 1.119 16 R HN 0.239 8.545 8.270 0.060 0.000 0.456 17 C N 5.365 124.691 119.300 0.044 0.000 3.321 17 C HA 0.273 4.754 4.460 0.035 0.000 0.329 17 C C -2.140 172.878 174.990 0.047 0.000 1.394 17 C CA -1.061 57.981 59.018 0.040 0.000 1.291 17 C CB 3.716 31.479 27.740 0.038 0.000 1.606 17 C HN 0.733 8.992 8.230 0.049 0.000 0.463 18 T N 3.845 118.425 114.554 0.044 0.000 2.919 18 T HA -0.005 4.379 4.350 0.056 0.000 0.302 18 T C 0.206 174.946 174.700 0.067 0.000 1.031 18 T CA 1.874 64.005 62.100 0.052 0.000 1.127 18 T CB 0.398 69.290 68.868 0.041 0.000 0.952 18 T HN 0.124 8.386 8.240 0.037 0.000 0.540 19 G N 0.405 109.262 108.800 0.095 0.000 2.442 19 G HA2 -0.079 3.954 3.960 0.123 0.000 0.249 19 G HA3 -0.079 3.995 3.960 0.190 0.000 0.249 19 G C -0.009 174.932 174.900 0.068 0.000 1.263 19 G CA -0.381 44.792 45.100 0.122 0.000 0.846 19 G HN -0.460 7.889 8.290 0.099 0.000 0.555 20 G N 3.260 112.084 108.800 0.039 0.000 2.386 20 G HA2 -0.505 3.450 3.960 -0.008 0.000 0.295 20 G HA3 -0.505 3.446 3.960 -0.015 0.000 0.295 20 G C -0.672 174.234 174.900 0.009 0.000 0.979 20 G CA 0.610 45.712 45.100 0.003 0.000 1.193 20 G HN 0.029 8.349 8.290 0.050 0.000 0.508 21 E N 0.660 120.869 120.200 0.016 0.000 2.136 21 E HA 0.088 4.446 4.350 0.013 0.000 0.246 21 E C -0.182 176.422 176.600 0.007 0.000 1.017 21 E CA -1.405 55.003 56.400 0.014 0.000 0.883 21 E CB -0.755 28.957 29.700 0.020 0.000 1.199 21 E HN 0.064 8.437 8.360 0.020 0.000 0.447 22 V N 4.365 124.279 119.914 0.001 0.000 2.295 22 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 22 V C 0.403 176.497 176.094 0.001 0.000 1.049 22 V CA 1.074 63.373 62.300 -0.002 0.000 1.024 22 V CB 0.124 31.943 31.823 -0.006 0.000 0.648 22 V HN -0.250 7.940 8.190 0.000 0.000 0.447 23 G N 0.066 108.867 108.800 0.002 0.000 2.093 23 G HA2 -0.214 3.747 3.960 0.001 0.000 0.250 23 G HA3 -0.214 3.749 3.960 0.004 0.000 0.250 23 G C -1.300 173.602 174.900 0.004 0.000 1.056 23 G CA 0.018 45.120 45.100 0.003 0.000 0.916 23 G HN -0.231 8.061 8.290 0.002 0.000 0.421 24 A N 2.710 125.531 122.820 0.002 0.000 2.567 24 A HA 0.627 4.949 4.320 0.004 0.000 0.291 24 A C -0.255 177.330 177.584 0.001 0.000 1.048 24 A CA -0.349 51.690 52.037 0.003 0.000 0.661 24 A CB 1.585 20.587 19.000 0.003 0.000 1.288 24 A HN 0.296 8.447 8.150 0.001 0.000 0.424 25 T N -0.764 113.791 114.554 0.002 0.000 3.393 25 T HA 0.133 4.483 4.350 0.000 0.000 0.255 25 T C -0.299 174.401 174.700 0.000 0.000 1.008 25 T CA -0.200 61.901 62.100 0.001 0.000 1.053 25 T CB 0.303 69.172 68.868 0.001 0.000 1.120 25 T HN -0.141 8.100 8.240 0.002 0.000 0.538 26 S N 0.981 116.681 115.700 -0.000 0.000 3.706 26 S HA -0.206 4.264 4.470 -0.001 0.000 0.363 26 S C -0.533 174.066 174.600 -0.000 0.000 0.999 26 S CA 0.243 58.442 58.200 -0.001 0.000 1.143 26 S CB -0.268 62.931 63.200 -0.002 0.000 0.902 26 S HN -0.103 8.149 8.310 -0.000 0.057 0.476 27 A N -0.458 122.363 122.820 0.001 0.000 2.081 27 A HA -0.096 4.225 4.320 0.001 0.000 0.214 27 A C 0.179 177.763 177.584 0.001 0.000 1.158 27 A CA 1.183 53.221 52.037 0.001 0.000 0.724 27 A CB 0.330 19.332 19.000 0.003 0.000 0.826 27 A HN -0.031 8.120 8.150 0.001 0.000 0.463 28 L N -2.360 118.863 121.223 0.000 0.000 2.554 28 L HA -0.082 4.258 4.340 0.000 0.000 0.226 28 L C 1.321 178.189 176.870 -0.003 0.000 1.137 28 L CA 0.784 55.624 54.840 -0.000 0.000 0.863 28 L CB -0.608 41.451 42.059 0.000 0.000 0.985 28 L HN -0.117 8.082 8.230 0.001 0.031 0.451 29 A N 0.809 123.627 122.820 -0.003 0.000 1.851 29 A HA -0.202 4.115 4.320 -0.005 0.000 0.216 29 A C -0.680 176.900 177.584 -0.006 0.000 1.195 29 A CA 4.321 56.355 52.037 -0.004 0.000 0.622 29 A CB -2.745 16.252 19.000 -0.004 0.000 0.831 29 A HN 0.443 8.534 8.150 -0.002 0.058 0.444 30 P HA -0.096 4.319 4.420 -0.008 0.000 0.223 30 P C 0.526 177.821 177.300 -0.008 0.000 1.151 30 P CA 1.407 64.503 63.100 -0.007 0.000 0.787 30 P CB -0.537 31.160 31.700 -0.005 0.000 0.788 31 K N -2.481 117.916 120.400 -0.006 0.000 2.031 31 K HA -0.096 4.220 4.320 -0.007 0.000 0.205 31 K C 1.374 177.967 176.600 -0.010 0.000 1.049 31 K CA 2.527 58.810 56.287 -0.007 0.000 0.939 31 K CB 0.305 32.803 32.500 -0.003 0.000 0.717 31 K HN -0.378 7.722 8.250 -0.005 0.147 0.438 32 I N -3.891 116.673 120.570 -0.010 0.000 3.956 32 I HA 0.130 4.291 4.170 -0.015 0.000 0.333 32 I C 1.086 177.195 176.117 -0.014 0.000 1.302 32 I CA 0.045 61.337 61.300 -0.012 0.000 1.122 32 I CB 0.156 38.151 38.000 -0.009 0.000 1.013 32 I HN 0.005 8.211 8.210 -0.008 0.000 0.405 33 G N 2.164 110.956 108.800 -0.013 0.000 2.545 33 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.217 33 G HA3 -0.225 3.728 3.960 -0.012 -0.000 0.217 33 G C -1.209 173.682 174.900 -0.016 0.000 1.218 33 G CA 3.075 48.167 45.100 -0.013 0.000 0.787 33 G HN 0.075 8.180 8.290 -0.011 0.178 0.571 34 P HA -0.056 4.350 4.420 -0.023 0.000 0.221 34 P C 0.159 177.441 177.300 -0.030 0.000 1.150 34 P CA 1.387 64.471 63.100 -0.026 0.000 0.800 34 P CB -0.365 31.316 31.700 -0.031 0.000 0.787 35 L N -2.405 118.800 121.223 -0.030 0.000 1.976 35 L HA -0.268 4.048 4.340 -0.041 0.000 0.209 35 L C 1.479 178.334 176.870 -0.024 0.000 1.071 35 L CA 1.814 56.635 54.840 -0.031 0.000 0.746 35 L CB 0.179 42.222 42.059 -0.026 0.000 0.890 35 L HN -0.358 7.738 8.230 -0.026 0.118 0.432 36 G N -3.236 105.553 108.800 -0.018 0.000 3.753 36 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.196 36 G HA3 -0.249 3.703 3.960 -0.015 0.000 0.196 36 G C -0.338 174.555 174.900 -0.011 0.000 1.538 36 G CA -0.441 44.650 45.100 -0.014 0.000 1.040 36 G HN -0.332 7.947 8.290 -0.017 0.000 0.427 37 L N 0.769 121.986 121.223 -0.011 0.000 2.428 37 L HA -0.108 4.228 4.340 -0.008 0.000 0.266 37 L C -0.802 176.063 176.870 -0.008 0.000 1.269 37 L CA 0.582 55.417 54.840 -0.009 0.000 0.821 37 L CB 0.648 42.703 42.059 -0.008 0.000 1.095 37 L HN -0.240 7.983 8.230 -0.012 0.000 0.559 38 S N -1.983 113.713 115.700 -0.007 0.000 2.501 38 S HA 0.356 4.822 4.470 -0.007 0.000 0.301 38 S C -0.750 173.846 174.600 -0.006 0.000 1.096 38 S CA -1.988 56.209 58.200 -0.007 0.000 1.063 38 S CB 1.556 64.752 63.200 -0.006 0.000 1.042 38 S HN -0.156 8.150 8.310 -0.007 0.000 0.494 39 P HA 0.004 4.422 4.420 -0.004 0.000 0.221 39 P C 1.053 178.351 177.300 -0.004 0.000 1.150 39 P CA 1.965 65.062 63.100 -0.004 0.000 0.800 39 P CB 0.343 32.041 31.700 -0.004 0.000 0.787 40 K N -0.256 120.141 120.400 -0.005 0.000 2.001 40 K HA -0.202 4.114 4.320 -0.006 0.000 0.208 40 K C 2.254 178.850 176.600 -0.007 0.000 1.048 40 K CA 4.147 60.431 56.287 -0.006 0.000 0.932 40 K CB -0.640 31.856 32.500 -0.006 0.000 0.715 40 K HN 0.229 8.452 8.250 -0.005 0.024 0.437 41 K N -1.218 119.178 120.400 -0.007 0.000 2.032 41 K HA -0.253 4.062 4.320 -0.008 0.000 0.209 41 K C 2.299 178.895 176.600 -0.007 0.000 1.048 41 K CA 3.024 59.307 56.287 -0.007 0.000 0.927 41 K CB -0.652 31.844 32.500 -0.007 0.000 0.712 41 K HN -0.165 8.081 8.250 -0.006 0.000 0.441 42 V N -1.371 118.539 119.914 -0.005 0.000 2.358 42 V HA -0.300 3.817 4.120 -0.004 0.000 0.246 42 V C 2.105 178.197 176.094 -0.003 0.000 1.047 42 V CA 3.911 66.209 62.300 -0.004 0.000 1.035 42 V CB -0.611 31.209 31.823 -0.004 0.000 0.658 42 V HN -0.440 7.747 8.190 -0.005 0.000 0.452 43 G N -0.907 107.891 108.800 -0.003 0.000 2.418 43 G HA2 -0.374 3.587 3.960 0.002 0.000 0.217 43 G HA3 -0.374 3.640 3.960 -0.002 -0.055 0.217 43 G C 0.745 175.642 174.900 -0.005 0.000 1.158 43 G CA 2.229 47.328 45.100 -0.002 0.000 0.771 43 G HN 0.336 8.505 8.290 -0.004 0.119 0.545 44 D N 1.037 121.432 120.400 -0.009 0.000 2.178 44 D HA -0.256 4.375 4.640 -0.016 0.000 0.202 44 D C 1.786 178.076 176.300 -0.017 0.000 0.974 44 D CA 3.487 57.478 54.000 -0.014 0.000 0.841 44 D CB 0.345 41.136 40.800 -0.015 0.000 0.953 44 D HN 0.178 8.433 8.370 -0.008 0.109 0.478 45 D N 0.090 120.484 120.400 -0.011 0.000 2.104 45 D HA -0.271 4.361 4.640 -0.014 0.000 0.194 45 D C 2.510 178.806 176.300 -0.006 0.000 0.994 45 D CA 3.929 57.923 54.000 -0.009 0.000 0.830 45 D CB -0.102 40.695 40.800 -0.004 0.000 0.959 45 D HN -0.557 7.702 8.370 -0.009 0.106 0.452 46 I N -0.724 119.847 120.570 0.002 0.000 2.252 46 I HA -0.421 3.767 4.170 0.030 0.000 0.245 46 I C 1.448 177.566 176.117 0.001 0.000 1.102 46 I CA 3.319 64.629 61.300 0.016 0.000 1.385 46 I CB -0.285 37.730 38.000 0.025 0.000 1.064 46 I HN -0.753 7.458 8.210 0.001 0.000 0.414 47 A N 0.453 123.265 122.820 -0.014 0.000 1.883 47 A HA -0.257 4.047 4.320 -0.027 0.000 0.217 47 A C 2.147 179.686 177.584 -0.075 0.000 1.186 47 A CA 2.883 54.899 52.037 -0.035 0.000 0.624 47 A CB -0.475 18.509 19.000 -0.028 0.000 0.822 47 A HN -0.240 7.904 8.150 -0.010 0.000 0.444 48 K N -1.950 118.408 120.400 -0.070 0.000 2.026 48 K HA -0.351 3.905 4.320 -0.108 0.000 0.208 48 K C 2.532 179.042 176.600 -0.151 0.000 1.048 48 K CA 2.881 59.109 56.287 -0.097 0.000 0.929 48 K CB -0.013 32.447 32.500 -0.066 0.000 0.713 48 K HN -0.058 8.164 8.250 -0.048 0.000 0.439 49 A N -1.644 121.112 122.820 -0.107 0.000 1.908 49 A HA -0.132 4.111 4.320 -0.129 0.000 0.218 49 A C 1.855 179.253 177.584 -0.309 0.000 1.181 49 A CA 2.868 54.837 52.037 -0.113 0.000 0.627 49 A CB -0.374 18.643 19.000 0.028 0.000 0.818 49 A HN -0.326 7.788 8.150 -0.060 0.000 0.445 50 T N -4.547 109.865 114.554 -0.236 0.000 3.324 50 T HA -0.016 3.764 4.350 -0.951 0.000 0.250 50 T C 0.987 175.337 174.700 -0.585 0.000 1.059 50 T CA -0.871 60.966 62.100 -0.439 0.000 0.951 50 T CB -1.089 67.809 68.868 0.049 0.000 1.030 50 T HN -0.021 8.156 8.240 -0.106 0.000 0.576 51 G N 0.770 109.242 108.800 -0.547 0.000 2.421 51 G HA2 -0.202 3.607 3.960 -0.251 0.000 0.217 51 G HA3 -0.202 3.637 3.960 -0.298 -0.058 0.217 51 G C 0.976 175.620 174.900 -0.426 0.000 1.143 51 G CA 1.383 46.258 45.100 -0.374 0.000 0.784 51 G HN -0.401 7.364 8.290 -0.526 0.209 0.541 52 D N 1.025 120.994 120.400 -0.718 0.000 2.224 52 D HA -0.125 4.360 4.640 -0.259 0.000 0.205 52 D C -0.040 176.142 176.300 -0.197 0.000 0.965 52 D CA 2.005 55.715 54.000 -0.483 0.000 0.852 52 D CB 0.257 40.714 40.800 -0.571 0.000 0.947 52 D HN -0.269 7.479 8.370 -1.037 0.000 0.494 53 W N -5.408 115.893 121.300 0.003 0.000 1.903 53 W HA 0.401 5.063 4.660 0.004 0.000 0.349 53 W C -1.594 174.928 176.519 0.004 0.000 0.814 53 W CA -3.885 53.462 57.345 0.004 0.000 2.728 53 W CB -1.072 28.390 29.460 0.005 0.000 1.621 53 W HN -0.741 6.655 8.180 -1.268 0.023 0.644 54 K N 2.530 122.937 120.400 0.013 0.000 2.416 54 K HA -0.321 4.063 4.320 0.038 -0.041 0.283 54 K C 0.780 177.417 176.600 0.063 0.000 1.037 54 K CA 1.656 57.955 56.287 0.019 0.000 0.995 54 K CB -0.501 31.974 32.500 -0.041 0.000 0.938 54 K HN -0.764 7.386 8.250 -0.069 0.058 0.475 55 G N 5.294 114.139 108.800 0.075 0.000 2.218 55 G HA2 -0.360 3.630 3.960 0.049 0.000 0.216 55 G HA3 -0.360 3.632 3.960 0.052 0.000 0.216 55 G C -0.901 174.045 174.900 0.077 0.000 0.994 55 G CA -0.339 44.799 45.100 0.063 0.000 0.637 55 G HN 0.103 8.443 8.290 0.083 0.000 0.505 56 L N 0.712 122.005 121.223 0.116 0.000 2.360 56 L HA 0.173 4.555 4.340 0.070 0.000 0.271 56 L C -0.594 176.330 176.870 0.090 0.000 1.057 56 L CA -0.685 54.216 54.840 0.101 0.000 0.803 56 L CB 1.118 43.251 42.059 0.123 0.000 1.207 56 L HN -0.662 7.589 8.230 0.157 0.073 0.445 57 R N 2.562 123.092 120.500 0.051 0.000 2.216 57 R HA -0.003 4.368 4.340 0.052 0.000 0.332 57 R C -0.465 175.844 176.300 0.015 0.000 1.056 57 R CA 0.194 56.316 56.100 0.038 0.000 0.901 57 R CB -0.112 30.202 30.300 0.024 0.000 1.039 57 R HN 0.218 8.511 8.270 0.039 0.000 0.456 58 I N 2.231 122.815 120.570 0.024 0.000 2.994 58 I HA 0.456 4.602 4.170 -0.040 0.000 0.306 58 I C -1.832 174.296 176.117 0.019 0.000 1.195 58 I CA -1.631 59.660 61.300 -0.015 0.000 1.001 58 I CB 3.849 41.803 38.000 -0.077 0.000 1.244 58 I HN -0.127 8.114 8.210 0.051 0.000 0.437 59 T N 4.419 118.981 114.554 0.013 0.000 2.795 59 T HA 0.226 4.616 4.350 0.067 0.000 0.282 59 T C -0.728 174.004 174.700 0.053 0.000 0.980 59 T CA 0.648 62.782 62.100 0.058 0.000 1.012 59 T CB 1.053 69.977 68.868 0.094 0.000 0.936 59 T HN 0.277 8.506 8.240 -0.018 0.000 0.457 60 V N 6.956 126.900 119.914 0.049 0.000 2.555 60 V HA 0.544 4.819 4.120 0.005 -0.152 0.302 60 V C -1.663 174.371 176.094 -0.100 0.000 1.038 60 V CA -1.447 60.855 62.300 0.003 0.000 0.887 60 V CB 2.975 34.813 31.823 0.025 0.000 0.991 60 V HN -0.042 8.184 8.190 0.061 0.000 0.434 61 K N 5.888 126.168 120.400 -0.200 0.000 2.263 61 K HA 0.483 4.532 4.320 -0.689 -0.142 0.272 61 K C -1.062 175.379 176.600 -0.265 0.000 1.033 61 K CA -1.466 54.542 56.287 -0.464 0.000 0.884 61 K CB 1.041 33.184 32.500 -0.596 0.000 1.107 61 K HN -0.155 8.022 8.250 -0.121 0.000 0.460 62 L N 6.364 127.447 121.223 -0.234 0.000 2.280 62 L HA 0.673 5.213 4.340 -0.094 -0.257 0.287 62 L C -0.385 176.423 176.870 -0.103 0.000 1.023 62 L CA -1.405 53.363 54.840 -0.120 0.000 0.819 62 L CB 1.547 43.565 42.059 -0.069 0.000 1.212 62 L HN 0.694 8.752 8.230 -0.287 0.000 0.420 63 T N 5.980 120.491 114.554 -0.071 0.000 2.779 63 T HA 0.370 4.820 4.350 -0.035 -0.121 0.280 63 T C -1.275 173.417 174.700 -0.013 0.000 0.987 63 T CA -1.088 60.988 62.100 -0.039 0.000 0.966 63 T CB 1.359 70.206 68.868 -0.035 0.000 0.933 63 T HN -0.171 8.030 8.240 -0.065 0.000 0.442 64 I N 7.999 128.573 120.570 0.007 0.000 2.321 64 I HA 0.630 5.047 4.170 0.007 -0.243 0.291 64 I C -1.890 174.243 176.117 0.026 0.000 0.998 64 I CA -2.361 58.948 61.300 0.016 0.000 1.227 64 I CB -0.437 37.577 38.000 0.024 0.000 1.368 64 I HN -0.027 8.191 8.210 0.015 0.000 0.466 65 Q N 7.546 127.357 119.800 0.018 0.000 2.268 65 Q HA 0.232 4.591 4.340 0.031 0.000 0.266 65 Q C -1.218 174.792 176.000 0.017 0.000 1.006 65 Q CA -0.662 55.154 55.803 0.022 0.000 0.824 65 Q CB 4.174 32.922 28.738 0.017 0.000 1.306 65 Q HN 0.718 8.882 8.270 0.012 0.113 0.424 66 N N 6.528 125.240 118.700 0.020 0.000 2.714 66 N HA -0.338 4.412 4.740 0.017 0.000 0.252 66 N C -1.052 174.464 175.510 0.009 0.000 1.014 66 N CA 1.053 54.112 53.050 0.015 0.000 0.735 66 N CB -0.546 37.948 38.487 0.012 0.000 0.924 66 N HN 0.809 9.205 8.380 0.027 0.000 0.540 67 R N -8.626 111.879 120.500 0.009 0.000 3.641 67 R HA -0.484 3.857 4.340 0.001 0.000 0.286 67 R C -1.887 174.414 176.300 0.002 0.000 1.153 67 R CA 1.199 57.300 56.100 0.003 0.000 0.775 67 R CB -1.695 28.605 30.300 0.000 0.000 1.215 67 R HN 0.255 8.533 8.270 0.013 0.000 0.474 68 Q N -1.420 118.383 119.800 0.004 0.000 2.356 68 Q HA 0.213 4.553 4.340 0.000 0.000 0.270 68 Q C -2.279 173.722 176.000 0.000 0.000 1.058 68 Q CA -1.083 54.721 55.803 0.002 0.000 0.802 68 Q CB 4.047 32.787 28.738 0.003 0.000 1.303 68 Q HN -0.332 7.796 8.270 0.007 0.146 0.444 69 A N 4.649 127.467 122.820 -0.003 0.000 2.337 69 A HA 0.817 5.352 4.320 -0.008 -0.219 0.329 69 A C -1.402 176.177 177.584 -0.009 0.000 1.146 69 A CA -1.520 50.513 52.037 -0.007 0.000 0.800 69 A CB 2.132 21.127 19.000 -0.008 0.000 1.220 69 A HN 0.289 8.437 8.150 -0.003 0.000 0.472 70 Q N 1.602 121.393 119.800 -0.015 0.000 2.342 70 Q HA 0.397 4.732 4.340 -0.008 0.000 0.267 70 Q C -1.168 174.819 176.000 -0.021 0.000 1.038 70 Q CA -0.944 54.850 55.803 -0.015 0.000 0.832 70 Q CB 3.667 32.395 28.738 -0.017 0.000 1.323 70 Q HN -0.106 8.152 8.270 -0.020 0.000 0.448 71 I N -2.000 118.565 120.570 -0.008 0.000 2.465 71 I HA 0.599 4.759 4.170 -0.017 0.000 0.291 71 I C -0.940 175.186 176.117 0.014 0.000 1.014 71 I CA -1.915 59.384 61.300 -0.001 0.000 1.093 71 I CB 2.153 40.162 38.000 0.014 0.000 1.267 71 I HN 0.251 8.461 8.210 -0.001 0.000 0.431 72 E N 7.624 127.830 120.200 0.010 0.000 2.335 72 E HA 0.170 4.553 4.350 0.055 0.000 0.280 72 E C -2.379 174.240 176.600 0.032 0.000 0.918 72 E CA -0.778 55.638 56.400 0.027 0.000 0.765 72 E CB 4.010 33.712 29.700 0.003 0.000 1.218 72 E HN 0.419 8.773 8.360 -0.009 0.000 0.425 73 V N 5.591 125.540 119.914 0.059 0.000 2.394 73 V HA 0.182 4.313 4.120 0.018 0.000 0.282 73 V C 0.121 176.186 176.094 -0.047 0.000 1.031 73 V CA -1.602 60.706 62.300 0.015 0.000 0.881 73 V CB 0.795 32.633 31.823 0.025 0.000 0.982 73 V HN 0.353 8.595 8.190 0.086 0.000 0.451 74 V N 6.203 126.089 119.914 -0.046 0.000 2.607 74 V HA 0.450 4.554 4.120 -0.027 0.000 0.289 74 V C -0.876 175.157 176.094 -0.102 0.000 1.053 74 V CA -2.850 59.426 62.300 -0.040 0.000 0.996 74 V CB 0.626 32.462 31.823 0.020 0.000 0.995 74 V HN -0.429 7.743 8.190 -0.029 0.000 0.476 75 P HA 0.031 4.351 4.420 -0.167 0.000 0.217 75 P C -0.785 176.460 177.300 -0.092 0.000 1.151 75 P CA 1.370 64.403 63.100 -0.112 0.000 0.828 75 P CB 0.247 31.902 31.700 -0.075 0.000 0.788 76 S N -2.200 113.465 115.700 -0.058 0.000 2.625 76 S HA 0.091 4.528 4.470 -0.055 0.000 0.271 76 S C -2.200 172.384 174.600 -0.027 0.000 1.161 76 S CA -1.127 57.045 58.200 -0.045 0.000 0.820 76 S CB 2.121 65.297 63.200 -0.039 0.000 1.137 76 S HN -0.696 7.588 8.310 -0.044 0.000 0.470 77 A N 1.050 123.854 122.820 -0.027 0.000 2.318 77 A HA 0.503 4.811 4.320 -0.020 0.000 0.317 77 A C -1.233 176.332 177.584 -0.033 0.000 1.159 77 A CA -0.257 51.765 52.037 -0.026 0.000 0.799 77 A CB 0.661 19.647 19.000 -0.023 0.000 1.194 77 A HN 0.330 8.461 8.150 -0.030 0.000 0.479 78 S N 0.713 116.389 115.700 -0.040 0.000 2.615 78 S HA 0.058 4.505 4.470 -0.038 0.000 0.269 78 S C -1.321 173.247 174.600 -0.054 0.000 1.161 78 S CA -0.324 57.852 58.200 -0.041 0.000 0.817 78 S CB 1.818 64.999 63.200 -0.030 0.000 1.131 78 S HN 0.124 8.407 8.310 -0.046 0.000 0.467 79 A N 2.553 125.345 122.820 -0.048 0.000 2.526 79 A HA 0.007 4.287 4.320 -0.066 0.000 0.287 79 A C -0.545 177.008 177.584 -0.052 0.000 1.232 79 A CA 0.632 52.637 52.037 -0.053 0.000 0.900 79 A CB -0.600 18.376 19.000 -0.040 0.000 1.077 79 A HN 0.291 8.417 8.150 -0.039 0.000 0.535 80 L N 3.837 125.017 121.223 -0.070 0.000 2.371 80 L HA 0.177 4.494 4.340 -0.038 0.000 0.262 80 L C -0.788 176.046 176.870 -0.060 0.000 1.054 80 L CA -0.103 54.703 54.840 -0.057 0.000 0.924 80 L CB -0.387 41.638 42.059 -0.056 0.000 1.295 80 L HN 0.063 8.235 8.230 -0.097 0.000 0.441 81 S N 3.727 119.402 115.700 -0.042 0.000 2.775 81 S HA 0.234 4.682 4.470 -0.036 0.000 0.277 81 S C -0.678 173.909 174.600 -0.022 0.000 1.156 81 S CA 0.408 58.587 58.200 -0.036 0.000 1.081 81 S CB 0.620 63.796 63.200 -0.041 0.000 1.054 81 S HN 0.354 8.643 8.310 -0.036 0.000 0.482 82 G N 5.386 114.178 108.800 -0.014 0.000 2.936 82 G HA2 0.039 3.993 3.960 -0.010 0.000 0.227 82 G HA3 0.039 3.993 3.960 -0.010 0.000 0.227 82 G C -2.297 172.601 174.900 -0.004 0.000 3.708 82 G CA 0.031 45.126 45.100 -0.009 0.000 0.519 82 G HN -0.009 8.274 8.290 -0.012 0.000 0.369 83 P HA -0.001 4.423 4.420 0.007 0.000 0.217 83 P C 0.401 177.701 177.300 0.001 0.000 1.151 83 P CA -0.024 63.078 63.100 0.003 0.000 0.828 83 P CB 0.384 32.086 31.700 0.003 0.000 0.788 84 S N 0.116 115.814 115.700 -0.002 0.000 2.563 84 S HA -0.104 4.365 4.470 -0.002 0.000 0.269 84 S C -0.210 174.389 174.600 -0.002 0.000 1.364 84 S CA -0.334 57.864 58.200 -0.003 0.000 1.010 84 S CB 0.879 64.076 63.200 -0.004 0.000 0.877 84 S HN -0.453 7.855 8.310 -0.004 0.000 0.549 85 S N 1.406 117.105 115.700 -0.002 0.000 2.563 85 S HA -0.073 4.397 4.470 -0.000 0.000 0.284 85 S C 0.823 175.422 174.600 -0.002 0.000 1.331 85 S CA 0.997 59.197 58.200 -0.001 0.000 1.047 85 S CB 0.341 63.540 63.200 -0.001 0.000 0.859 85 S HN -0.148 8.161 8.310 -0.002 0.000 0.514 86 G N 0.000 108.799 108.800 -0.002 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 86 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 86 G HN 0.000 8.289 8.290 -0.001 0.000 0.925