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 2dbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLP STQNGPVFAK AIQKRVPCAY DKTALALEVG DIVKVTRMNI DATA SEQUENCE NGQWEGEVNG RKGLFPFTHV KIFDPQNPDE NESGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.115 116.815 115.700 -0.001 0.000 3.298 2 S HA -0.162 4.307 4.470 -0.001 0.000 0.389 2 S C 0.237 174.837 174.600 -0.001 0.000 1.186 2 S CA 0.481 58.681 58.200 -0.001 0.000 1.034 2 S CB 0.726 63.926 63.200 -0.001 0.000 0.735 2 S HN 0.003 8.313 8.310 -0.001 0.000 0.510 3 S N 3.640 119.340 115.700 -0.001 0.000 2.433 3 S HA 0.295 4.764 4.470 -0.001 0.000 0.310 3 S C -0.165 174.434 174.600 -0.001 0.000 1.097 3 S CA -0.626 57.573 58.200 -0.001 0.000 1.103 3 S CB 1.087 64.287 63.200 -0.001 0.000 0.992 3 S HN 0.114 8.423 8.310 -0.001 0.000 0.469 4 G N 3.319 112.118 108.800 -0.001 0.000 3.222 4 G HA2 0.180 4.139 3.960 -0.001 0.000 0.263 4 G HA3 0.180 4.139 3.960 -0.001 0.000 0.263 4 G C -1.132 173.767 174.900 -0.001 0.000 1.312 4 G CA -0.462 44.638 45.100 -0.001 0.000 0.934 4 G HN 0.097 8.386 8.290 -0.001 0.000 0.577 5 S N -0.002 115.698 115.700 -0.001 0.000 2.548 5 S HA 0.222 4.691 4.470 -0.002 0.000 0.277 5 S C 0.082 174.681 174.600 -0.002 0.000 1.315 5 S CA 0.529 58.728 58.200 -0.002 0.000 1.050 5 S CB 1.049 64.248 63.200 -0.002 0.000 0.918 5 S HN -0.045 8.265 8.310 -0.001 0.000 0.497 6 S N 2.959 118.657 115.700 -0.003 0.000 2.691 6 S HA 0.122 4.590 4.470 -0.003 0.000 0.241 6 S C -0.717 173.880 174.600 -0.004 0.000 1.077 6 S CA 0.464 58.662 58.200 -0.003 0.000 0.900 6 S CB 0.914 64.112 63.200 -0.004 0.000 0.805 6 S HN 0.512 8.821 8.310 -0.003 0.000 0.529 7 G N 1.342 110.139 108.800 -0.004 0.000 2.307 7 G HA2 -0.016 3.941 3.960 -0.004 0.000 0.348 7 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.348 7 G C -2.920 171.976 174.900 -0.006 0.000 1.603 7 G CA -0.738 44.359 45.100 -0.005 0.000 0.961 7 G HN -0.302 7.986 8.290 -0.004 0.000 0.686 8 P HA 0.096 4.512 4.420 -0.007 0.000 0.274 8 P C -0.076 177.219 177.300 -0.009 0.000 1.260 8 P CA -0.941 62.155 63.100 -0.007 0.000 0.793 8 P CB 0.747 32.443 31.700 -0.006 0.000 1.048 9 L N -0.229 120.987 121.223 -0.011 0.000 2.536 9 L HA -0.078 4.254 4.340 -0.014 0.000 0.294 9 L C -0.731 176.131 176.870 -0.013 0.000 1.257 9 L CA -0.741 54.090 54.840 -0.014 0.000 0.850 9 L CB -1.200 40.849 42.059 -0.017 0.000 1.105 9 L HN 0.086 8.310 8.230 -0.011 0.000 0.517 10 P HA 0.061 4.474 4.420 -0.012 0.000 0.271 10 P C -0.323 176.969 177.300 -0.015 0.000 1.218 10 P CA -0.597 62.495 63.100 -0.014 0.000 0.780 10 P CB 0.722 32.413 31.700 -0.014 0.000 0.901 11 S N 2.232 117.925 115.700 -0.013 0.000 2.671 11 S HA -0.083 4.379 4.470 -0.013 0.000 0.331 11 S C -0.205 174.386 174.600 -0.015 0.000 1.182 11 S CA 1.273 59.465 58.200 -0.013 0.000 1.276 11 S CB -0.539 62.655 63.200 -0.010 0.000 1.360 11 S HN 0.229 8.532 8.310 -0.011 0.000 0.563 12 T N 3.951 118.494 114.554 -0.018 0.000 2.910 12 T HA 0.239 4.579 4.350 -0.018 0.000 0.287 12 T C -1.022 173.665 174.700 -0.022 0.000 1.050 12 T CA -1.398 60.690 62.100 -0.020 0.000 1.011 12 T CB 1.547 70.400 68.868 -0.024 0.000 1.195 12 T HN -0.325 7.904 8.240 -0.019 0.000 0.540 13 Q N 0.383 120.169 119.800 -0.023 0.000 2.337 13 Q HA 0.240 4.565 4.340 -0.026 0.000 0.260 13 Q C -1.420 174.562 176.000 -0.029 0.000 0.982 13 Q CA -0.189 55.600 55.803 -0.024 0.000 0.734 13 Q CB 1.488 30.215 28.738 -0.018 0.000 1.272 13 Q HN 0.245 8.501 8.270 -0.023 0.000 0.461 14 N N 1.554 120.231 118.700 -0.038 0.000 2.328 14 N HA 0.243 4.959 4.740 -0.040 0.000 0.299 14 N C -0.697 174.781 175.510 -0.053 0.000 1.179 14 N CA -0.077 52.945 53.050 -0.047 0.000 0.793 14 N CB 1.933 40.384 38.487 -0.059 0.000 1.366 14 N HN 0.122 8.478 8.380 -0.040 0.000 0.493 15 G N 0.987 109.755 108.800 -0.054 0.000 2.420 15 G HA2 0.207 4.138 3.960 -0.049 0.000 0.284 15 G HA3 0.207 4.146 3.960 -0.035 0.000 0.284 15 G C -1.652 173.183 174.900 -0.107 0.000 1.177 15 G CA -0.795 44.271 45.100 -0.057 0.000 0.841 15 G HN 0.120 8.380 8.290 -0.049 0.000 0.527 16 P HA -0.046 4.233 4.420 -0.234 0.000 0.272 16 P C -1.554 175.539 177.300 -0.346 0.000 1.223 16 P CA -0.596 62.337 63.100 -0.277 0.000 0.784 16 P CB 1.211 32.686 31.700 -0.376 0.000 0.923 17 V N 1.613 121.324 119.914 -0.337 0.000 2.407 17 V HA 0.178 4.202 4.120 -0.159 0.000 0.278 17 V C -0.886 175.044 176.094 -0.273 0.000 1.037 17 V CA -0.827 61.325 62.300 -0.246 0.000 0.900 17 V CB 0.472 32.166 31.823 -0.215 0.000 0.983 17 V HN -0.124 7.878 8.190 -0.314 0.000 0.459 18 F N 7.580 127.505 119.950 -0.041 0.000 2.404 18 F HA 0.095 4.642 4.527 0.033 0.000 0.345 18 F C -1.041 174.807 175.800 0.079 0.000 1.110 18 F CA -0.599 57.388 58.000 -0.022 0.000 1.130 18 F CB 1.572 40.477 39.000 -0.158 0.000 1.129 18 F HN 0.427 8.784 8.300 0.095 0.000 0.500 19 A N 2.702 125.765 122.820 0.405 0.000 2.455 19 A HA 0.515 5.319 4.320 0.621 -0.112 0.300 19 A C -2.576 175.275 177.584 0.445 0.000 1.040 19 A CA -1.213 51.117 52.037 0.487 0.000 0.697 19 A CB 3.325 22.600 19.000 0.458 0.000 1.265 19 A HN 0.155 8.524 8.150 0.365 0.000 0.407 20 K N 3.272 123.927 120.400 0.425 0.000 2.130 20 K HA 0.921 5.581 4.320 0.171 -0.238 0.268 20 K C -0.935 175.687 176.600 0.037 0.000 0.983 20 K CA -2.484 53.881 56.287 0.131 0.000 0.893 20 K CB 3.358 35.718 32.500 -0.234 0.000 1.066 20 K HN -0.260 8.277 8.250 0.479 0.000 0.450 21 A N 5.960 128.782 122.820 0.004 0.000 2.410 21 A HA 0.252 4.588 4.320 0.028 0.000 0.292 21 A C 0.193 177.757 177.584 -0.034 0.000 1.232 21 A CA -0.649 51.385 52.037 -0.005 0.000 0.893 21 A CB -0.121 18.866 19.000 -0.021 0.000 1.131 21 A HN 0.514 8.666 8.150 0.004 0.000 0.530 22 I N -1.718 118.831 120.570 -0.036 0.000 3.428 22 I HA 0.025 4.149 4.170 -0.077 0.000 0.286 22 I C -0.095 175.976 176.117 -0.077 0.000 1.287 22 I CA 1.263 62.525 61.300 -0.065 0.000 1.396 22 I CB 0.491 38.454 38.000 -0.062 0.000 1.062 22 I HN -0.136 8.071 8.210 -0.005 0.000 0.471 23 Q N -0.474 119.278 119.800 -0.081 0.000 2.484 23 Q HA 0.182 4.460 4.340 -0.104 0.000 0.285 23 Q C -1.907 174.057 176.000 -0.059 0.000 1.097 23 Q CA -1.580 54.153 55.803 -0.117 0.000 0.802 23 Q CB 4.202 32.777 28.738 -0.271 0.000 1.444 23 Q HN -0.569 7.613 8.270 -0.051 0.058 0.429 24 K N 2.092 122.460 120.400 -0.053 0.000 2.284 24 K HA -0.025 4.430 4.320 -0.006 -0.139 0.287 24 K C -0.619 176.001 176.600 0.033 0.000 1.081 24 K CA -0.351 55.928 56.287 -0.012 0.000 0.910 24 K CB 0.381 32.869 32.500 -0.020 0.000 1.088 24 K HN 0.248 8.451 8.250 -0.077 0.000 0.478 25 R N 7.951 128.492 120.500 0.068 0.000 2.310 25 R HA 0.333 4.753 4.340 0.133 0.000 0.324 25 R C -2.044 174.276 176.300 0.033 0.000 0.955 25 R CA -1.243 54.919 56.100 0.103 0.000 0.830 25 R CB 1.689 32.083 30.300 0.157 0.000 1.154 25 R HN 0.595 8.788 8.270 0.045 0.104 0.458 26 V N 1.152 121.073 119.914 0.013 0.000 2.540 26 V HA 0.642 4.755 4.120 -0.011 0.000 0.302 26 V C -1.794 174.275 176.094 -0.042 0.000 1.035 26 V CA -4.355 57.937 62.300 -0.014 0.000 0.873 26 V CB 1.484 33.297 31.823 -0.018 0.000 0.992 26 V HN 0.131 8.334 8.190 0.022 0.000 0.428 27 P HA 0.091 4.454 4.420 -0.096 0.000 0.271 27 P C -0.659 176.558 177.300 -0.138 0.000 1.220 27 P CA -0.602 62.447 63.100 -0.086 0.000 0.768 27 P CB 0.377 32.041 31.700 -0.059 0.000 0.848 28 C N 2.505 121.663 119.300 -0.238 0.000 2.741 28 C HA -0.269 4.027 4.460 -0.273 0.000 0.403 28 C C 2.151 176.930 174.990 -0.352 0.000 1.282 28 C CA -0.477 58.306 59.018 -0.391 0.000 2.053 28 C CB 0.713 27.981 27.740 -0.787 0.000 2.731 28 C HN 0.361 8.450 8.230 -0.236 0.000 0.680 29 A N 3.168 125.831 122.820 -0.262 0.000 2.042 29 A HA -0.237 4.057 4.320 -0.044 0.000 0.222 29 A C -0.602 176.982 177.584 0.000 0.000 1.167 29 A CA 2.477 54.475 52.037 -0.065 0.000 0.649 29 A CB -0.227 18.811 19.000 0.063 0.000 0.809 29 A HN 0.469 8.471 8.150 -0.246 0.000 0.457 30 Y N -8.760 111.540 120.300 0.000 0.000 2.751 30 Y HA 0.269 4.820 4.550 0.001 0.000 0.289 30 Y C -1.515 174.385 175.900 -0.001 0.000 1.110 30 Y CA -3.482 54.618 58.100 -0.000 0.000 1.251 30 Y CB -0.481 37.978 38.460 -0.001 0.000 1.178 30 Y HN -0.648 7.098 8.280 -0.828 0.037 0.540 31 D N 1.922 122.243 120.400 -0.132 0.000 2.421 31 D HA 0.248 4.873 4.640 -0.025 0.000 0.254 31 D C -0.956 175.318 176.300 -0.044 0.000 1.238 31 D CA -0.959 52.984 54.000 -0.095 0.000 0.919 31 D CB 1.025 41.713 40.800 -0.186 0.000 1.152 31 D HN -0.113 8.006 8.370 -0.160 0.156 0.552 32 K N 3.621 124.019 120.400 -0.004 0.000 2.168 32 K HA 0.069 4.388 4.320 -0.002 0.000 0.201 32 K C 1.390 177.994 176.600 0.008 0.000 1.049 32 K CA 1.202 57.492 56.287 0.004 0.000 0.974 32 K CB 0.568 33.078 32.500 0.017 0.000 0.792 32 K HN 0.353 8.610 8.250 0.013 0.000 0.463 33 T N -2.480 112.080 114.554 0.010 0.000 2.915 33 T HA -0.205 4.160 4.350 0.024 0.000 0.269 33 T C 0.043 174.753 174.700 0.016 0.000 1.071 33 T CA 1.078 63.187 62.100 0.016 0.000 1.132 33 T CB -0.393 68.482 68.868 0.013 0.000 0.878 33 T HN -0.175 8.072 8.240 0.011 0.000 0.479 34 A N 2.319 125.137 122.820 -0.004 0.000 2.491 34 A HA 0.041 4.533 4.320 0.001 -0.171 0.261 34 A C -1.510 176.084 177.584 0.016 0.000 1.101 34 A CA -0.383 51.650 52.037 -0.007 0.000 0.772 34 A CB 0.055 19.027 19.000 -0.047 0.000 1.043 34 A HN -0.600 7.718 8.150 -0.015 -0.177 0.501 35 L N 3.746 125.004 121.223 0.057 0.000 2.326 35 L HA 0.118 4.483 4.340 0.042 0.000 0.278 35 L C -0.922 175.966 176.870 0.030 0.000 1.092 35 L CA -0.695 54.181 54.840 0.061 0.000 0.810 35 L CB 1.881 44.013 42.059 0.121 0.000 1.153 35 L HN -0.665 7.617 8.230 0.086 0.000 0.439 36 A N 4.241 127.067 122.820 0.009 0.000 2.274 36 A HA 0.365 4.888 4.320 0.002 -0.201 0.309 36 A C -1.305 176.272 177.584 -0.012 0.000 1.226 36 A CA -0.985 51.051 52.037 -0.001 0.000 0.853 36 A CB 1.054 20.051 19.000 -0.005 0.000 1.146 36 A HN 0.038 8.194 8.150 0.010 0.000 0.518 37 L N 2.126 123.343 121.223 -0.011 0.000 2.376 37 L HA 0.422 4.743 4.340 -0.032 0.000 0.258 37 L C -1.504 175.359 176.870 -0.011 0.000 1.013 37 L CA -1.092 53.733 54.840 -0.026 0.000 0.822 37 L CB 4.539 46.563 42.059 -0.059 0.000 1.388 37 L HN 0.686 8.804 8.230 0.005 0.115 0.413 38 E N 0.498 120.687 120.200 -0.018 0.000 2.339 38 E HA 0.217 4.558 4.350 -0.014 0.000 0.262 38 E C -1.316 175.270 176.600 -0.023 0.000 0.934 38 E CA -2.402 53.988 56.400 -0.017 0.000 0.802 38 E CB 2.731 32.422 29.700 -0.015 0.000 1.275 38 E HN 0.116 8.463 8.360 -0.022 0.000 0.427 39 V N 0.872 120.769 119.914 -0.029 0.000 2.420 39 V HA -0.323 4.011 4.120 -0.044 -0.239 0.274 39 V C 1.105 177.177 176.094 -0.037 0.000 1.003 39 V CA 1.514 63.791 62.300 -0.038 0.000 1.092 39 V CB -1.363 30.435 31.823 -0.042 0.000 1.002 39 V HN 0.227 8.401 8.190 -0.027 0.000 0.473 40 G N 9.009 117.783 108.800 -0.044 0.000 2.309 40 G HA2 -0.345 3.578 3.960 -0.061 0.000 0.183 40 G HA3 -0.345 3.594 3.960 -0.035 0.000 0.183 40 G C -1.825 173.066 174.900 -0.015 0.000 1.063 40 G CA -0.364 44.712 45.100 -0.040 0.000 0.768 40 G HN 0.533 8.794 8.290 -0.049 0.000 0.490 41 D N -0.980 119.415 120.400 -0.008 0.000 2.619 41 D HA 0.340 4.992 4.640 0.019 0.000 0.241 41 D C -1.569 174.759 176.300 0.047 0.000 1.087 41 D CA -1.637 52.369 54.000 0.011 0.000 0.851 41 D CB 2.876 43.669 40.800 -0.010 0.000 1.474 41 D HN -0.606 7.752 8.370 -0.020 0.000 0.478 42 I N 2.926 123.546 120.570 0.083 0.000 2.297 42 I HA 0.178 4.613 4.170 0.219 -0.134 0.291 42 I C -0.249 175.935 176.117 0.113 0.000 1.033 42 I CA -2.525 58.871 61.300 0.161 0.000 1.253 42 I CB -0.621 37.496 38.000 0.195 0.000 1.396 42 I HN 0.388 8.638 8.210 0.066 0.000 0.476 43 V N 9.336 129.292 119.914 0.069 0.000 2.320 43 V HA 0.015 4.093 4.120 -0.070 0.000 0.265 43 V C -1.095 175.025 176.094 0.043 0.000 1.048 43 V CA -1.435 60.825 62.300 -0.066 0.000 0.865 43 V CB -0.567 30.983 31.823 -0.454 0.000 1.043 43 V HN 0.656 8.915 8.190 0.115 0.000 0.474 44 K N 8.827 129.260 120.400 0.056 0.000 2.292 44 K HA -0.011 4.187 4.320 -0.203 0.000 0.290 44 K C -1.554 175.037 176.600 -0.014 0.000 1.083 44 K CA -0.087 56.173 56.287 -0.045 0.000 0.918 44 K CB 0.289 32.793 32.500 0.007 0.000 1.089 44 K HN 0.217 8.504 8.250 0.063 0.000 0.473 45 V N 7.802 127.701 119.914 -0.025 0.000 2.483 45 V HA 0.452 4.779 4.120 0.136 -0.126 0.295 45 V C -1.107 174.939 176.094 -0.081 0.000 1.035 45 V CA -2.211 60.132 62.300 0.071 0.000 0.896 45 V CB 2.565 34.542 31.823 0.257 0.000 0.986 45 V HN -0.495 7.620 8.190 -0.124 0.000 0.447 46 T N 4.610 119.137 114.554 -0.045 0.000 2.999 46 T HA 0.214 4.487 4.350 -0.128 0.000 0.247 46 T C 0.762 175.415 174.700 -0.079 0.000 1.012 46 T CA 0.089 62.139 62.100 -0.082 0.000 1.048 46 T CB 1.006 69.842 68.868 -0.053 0.000 1.020 46 T HN -0.014 8.235 8.240 0.015 0.000 0.478 47 R N 2.791 123.267 120.500 -0.040 0.000 2.275 47 R HA 0.342 4.641 4.340 -0.067 0.000 0.326 47 R C -2.217 174.052 176.300 -0.051 0.000 0.973 47 R CA -1.075 55.001 56.100 -0.041 0.000 0.854 47 R CB 0.737 31.035 30.300 -0.002 0.000 1.156 47 R HN -0.628 7.643 8.270 0.000 0.000 0.487 48 M N 4.144 123.650 119.600 -0.156 0.000 2.088 48 M HA 0.088 4.441 4.480 -0.212 0.000 0.346 48 M C -1.733 174.523 176.300 -0.075 0.000 1.111 48 M CA -0.276 54.853 55.300 -0.285 0.000 1.017 48 M CB 1.410 33.600 32.600 -0.682 0.000 1.568 48 M HN 0.419 8.609 8.290 -0.166 0.000 0.445 49 N N 4.027 122.819 118.700 0.153 0.000 2.434 49 N HA 0.154 4.923 4.740 0.048 0.000 0.272 49 N C 0.737 176.336 175.510 0.147 0.000 1.040 49 N CA -0.510 52.614 53.050 0.123 0.000 0.956 49 N CB 0.849 39.406 38.487 0.116 0.000 1.108 49 N HN 0.084 8.692 8.380 0.381 0.000 0.481 50 I N 1.907 122.512 120.570 0.058 0.000 2.248 50 I HA -0.572 3.620 4.170 0.036 0.000 0.248 50 I C 0.879 177.027 176.117 0.051 0.000 1.107 50 I CA 2.774 64.099 61.300 0.040 0.000 1.373 50 I CB -0.353 37.651 38.000 0.006 0.000 1.055 50 I HN 0.561 8.788 8.210 0.028 0.000 0.418 51 N N -1.954 116.776 118.700 0.049 0.000 2.049 51 N HA -0.308 4.447 4.740 0.024 0.000 0.198 51 N C 0.596 176.130 175.510 0.040 0.000 1.030 51 N CA 2.123 55.195 53.050 0.035 0.000 0.870 51 N CB -0.144 38.359 38.487 0.026 0.000 1.045 51 N HN -0.092 8.302 8.380 0.047 0.014 0.434 52 G N -0.996 107.837 108.800 0.055 0.000 4.205 52 G HA2 -0.187 3.767 3.960 -0.011 0.000 0.200 52 G HA3 -0.187 3.816 3.960 0.072 0.000 0.200 52 G C -1.940 172.798 174.900 -0.271 0.000 1.190 52 G CA -0.295 44.808 45.100 0.006 0.000 0.861 52 G HN -0.583 7.763 8.290 0.094 0.000 0.326 53 Q N 2.245 121.913 119.800 -0.219 0.000 2.313 53 Q HA -0.078 3.875 4.340 -0.645 0.000 0.266 53 Q C -0.588 175.284 176.000 -0.212 0.000 0.989 53 Q CA 0.831 56.409 55.803 -0.375 0.000 0.890 53 Q CB 0.757 29.375 28.738 -0.199 0.000 1.200 53 Q HN -0.188 8.104 8.270 -0.097 -0.080 0.396 54 W N 2.253 123.314 121.300 -0.398 0.000 2.671 54 W HA 0.366 4.909 4.660 -0.194 0.000 0.360 54 W C -0.993 175.378 176.519 -0.247 0.000 1.128 54 W CA -3.122 54.020 57.345 -0.340 0.000 1.184 54 W CB 2.473 31.689 29.460 -0.408 0.000 1.415 54 W HN -0.265 7.387 8.180 -0.879 0.000 0.604 55 E N 0.312 120.618 120.200 0.177 0.000 2.073 55 E HA 0.306 4.757 4.350 0.168 0.000 0.269 55 E C -1.182 175.575 176.600 0.261 0.000 0.917 55 E CA -1.072 55.432 56.400 0.174 0.000 0.757 55 E CB 2.068 31.829 29.700 0.102 0.000 1.111 55 E HN 0.281 8.754 8.360 0.188 0.000 0.410 56 G N 3.290 112.336 108.800 0.409 0.000 2.519 56 G HA2 0.486 4.684 3.960 0.231 0.000 0.307 56 G HA3 0.486 4.752 3.960 0.510 0.000 0.307 56 G C -2.816 172.198 174.900 0.190 0.000 1.266 56 G CA -1.007 44.303 45.100 0.350 0.000 0.970 56 G HN -0.367 8.199 8.290 0.461 0.000 0.481 57 E N 1.752 122.014 120.200 0.104 0.000 2.166 57 E HA 0.438 4.991 4.350 0.070 -0.161 0.275 57 E C -1.964 174.658 176.600 0.038 0.000 0.941 57 E CA -1.771 54.668 56.400 0.065 0.000 0.784 57 E CB 3.153 32.885 29.700 0.053 0.000 1.115 57 E HN -0.248 8.167 8.360 0.092 0.000 0.399 58 V N 5.295 125.222 119.914 0.023 0.000 2.612 58 V HA 0.197 4.329 4.120 0.019 0.000 0.301 58 V C -1.272 174.829 176.094 0.012 0.000 1.059 58 V CA -2.203 60.102 62.300 0.008 0.000 0.886 58 V CB 3.447 35.253 31.823 -0.029 0.000 1.007 58 V HN 0.604 8.690 8.190 0.029 0.121 0.426 59 N N 5.737 124.447 118.700 0.017 0.000 2.714 59 N HA -0.318 4.432 4.740 0.017 0.000 0.253 59 N C 0.296 175.816 175.510 0.016 0.000 1.024 59 N CA 0.959 54.018 53.050 0.015 0.000 0.726 59 N CB -1.439 37.053 38.487 0.009 0.000 0.908 59 N HN 0.752 9.146 8.380 0.022 0.000 0.542 60 G N -3.521 105.291 108.800 0.020 0.000 2.323 60 G HA2 -0.534 3.454 3.960 0.023 0.000 0.292 60 G HA3 -0.534 3.437 3.960 0.018 0.000 0.292 60 G C -1.618 173.295 174.900 0.021 0.000 1.040 60 G CA 0.482 45.595 45.100 0.021 0.000 0.942 60 G HN 0.119 8.531 8.290 0.024 -0.108 0.506 61 R N -0.897 119.618 120.500 0.025 0.000 2.605 61 R HA 0.207 4.563 4.340 0.027 0.000 0.291 61 R C -1.836 174.489 176.300 0.041 0.000 1.226 61 R CA -0.968 55.149 56.100 0.028 0.000 0.981 61 R CB 2.700 33.012 30.300 0.020 0.000 1.215 61 R HN -0.311 8.177 8.270 0.026 -0.203 0.428 62 K N 4.940 125.370 120.400 0.050 0.000 2.240 62 K HA 0.833 5.449 4.320 0.091 -0.242 0.271 62 K C -0.841 175.809 176.600 0.084 0.000 1.018 62 K CA -1.283 55.049 56.287 0.075 0.000 0.874 62 K CB 1.326 33.867 32.500 0.068 0.000 1.098 62 K HN 0.223 8.499 8.250 0.042 0.000 0.458 63 G N 1.318 110.194 108.800 0.128 0.000 2.684 63 G HA2 0.530 4.562 3.960 0.085 0.000 0.290 63 G HA3 0.530 4.652 3.960 0.098 -0.103 0.290 63 G C -2.555 172.459 174.900 0.191 0.000 1.425 63 G CA -0.263 44.910 45.100 0.121 0.000 0.822 63 G HN -0.086 8.305 8.290 0.168 0.000 0.482 64 L N 0.446 121.730 121.223 0.101 0.000 2.319 64 L HA 0.872 5.479 4.340 -0.003 -0.269 0.280 64 L C 0.076 176.972 176.870 0.044 0.000 1.099 64 L CA -0.504 54.349 54.840 0.021 0.000 0.828 64 L CB 0.608 42.636 42.059 -0.053 0.000 1.150 64 L HN 0.381 8.541 8.230 0.060 0.106 0.442 65 F N 1.256 121.149 119.950 -0.095 0.000 2.551 65 F HA 0.616 5.030 4.527 -0.189 0.000 0.316 65 F C -2.744 172.871 175.800 -0.309 0.000 1.089 65 F CA -3.676 54.224 58.000 -0.166 0.000 0.915 65 F CB 0.667 39.623 39.000 -0.074 0.000 1.186 65 F HN -0.258 7.700 8.300 -0.569 0.000 0.456 66 P HA 0.067 4.152 4.420 -0.558 0.000 0.271 66 P C -0.042 177.011 177.300 -0.412 0.000 1.216 66 P CA -0.565 62.232 63.100 -0.505 0.000 0.776 66 P CB 0.388 31.706 31.700 -0.637 0.000 0.881 67 F N -0.420 119.196 119.950 -0.557 0.000 2.407 67 F HA -0.048 4.242 4.527 -0.394 0.000 0.299 67 F C 0.269 176.047 175.800 -0.037 0.000 1.097 67 F CA 1.948 59.691 58.000 -0.428 0.000 1.422 67 F CB -1.351 37.311 39.000 -0.564 0.000 1.067 67 F HN 0.023 7.926 8.300 -0.662 0.000 0.539 68 T N -4.989 109.151 114.554 -0.690 0.000 3.215 68 T HA -0.159 4.125 4.350 -0.110 0.000 0.254 68 T C -0.130 174.595 174.700 0.041 0.000 1.149 68 T CA 1.143 63.062 62.100 -0.301 0.000 1.042 68 T CB -0.741 67.862 68.868 -0.441 0.000 0.966 68 T HN 0.056 7.521 8.240 -1.235 0.034 0.534 69 H N 0.369 119.370 119.070 -0.116 0.000 2.788 69 H HA 0.177 4.700 4.556 -0.054 0.000 0.262 69 H C -1.230 174.116 175.328 0.031 0.000 0.968 69 H CA 0.359 56.384 56.048 -0.039 0.000 1.218 69 H CB 2.480 32.224 29.762 -0.031 0.000 1.443 69 H HN -0.519 7.701 8.280 0.089 0.114 0.478 70 V N -6.153 113.899 119.914 0.230 0.000 2.850 70 V HA 0.586 4.907 4.120 0.142 -0.116 0.315 70 V C -1.219 175.016 176.094 0.235 0.000 1.064 70 V CA -2.631 59.803 62.300 0.223 0.000 0.979 70 V CB 2.107 34.120 31.823 0.317 0.000 1.039 70 V HN -1.029 7.312 8.190 0.252 0.000 0.452 71 K N 2.375 122.895 120.400 0.201 0.000 2.376 71 K HA 0.338 4.795 4.320 0.227 0.000 0.257 71 K C -0.796 175.998 176.600 0.323 0.000 0.939 71 K CA -2.077 54.333 56.287 0.205 0.000 0.809 71 K CB 2.661 35.212 32.500 0.085 0.000 1.121 71 K HN -0.009 8.337 8.250 0.159 0.000 0.425 72 I N 6.223 126.993 120.570 0.334 0.000 2.517 72 I HA -0.013 4.409 4.170 0.420 0.000 0.285 72 I C 0.052 176.413 176.117 0.405 0.000 1.106 72 I CA 0.118 61.633 61.300 0.359 0.000 1.402 72 I CB -1.531 36.614 38.000 0.242 0.000 1.399 72 I HN 0.490 8.874 8.210 0.290 0.000 0.535 73 F N 7.400 127.417 119.950 0.112 0.000 0.000 73 F HA 0.298 4.866 4.527 0.069 0.000 0.000 73 F C -2.371 173.475 175.800 0.077 0.000 0.000 73 F CA -2.236 55.812 58.000 0.080 0.000 0.000 73 F CB 1.471 40.509 39.000 0.063 0.000 0.000 73 F HN -0.128 8.474 8.300 0.503 0.000 0.000 74 D N 0.298 120.599 120.400 -0.164 0.000 2.505 74 D HA 0.365 4.807 4.640 -0.331 0.000 0.242 74 D C -0.993 175.078 176.300 -0.382 0.000 1.136 74 D CA -3.382 50.451 54.000 -0.278 0.000 0.954 74 D CB 0.516 41.272 40.800 -0.073 0.000 1.002 74 D HN 0.040 8.501 8.370 0.152 0.000 0.512 75 P HA -0.029 4.329 4.420 -0.103 0.000 0.239 75 P C -0.599 176.524 177.300 -0.294 0.000 1.184 75 P CA 0.577 63.375 63.100 -0.503 0.000 0.760 75 P CB 0.257 31.524 31.700 -0.721 0.000 0.884 76 Q N -2.406 117.224 119.800 -0.283 0.000 2.465 76 Q HA 0.073 4.299 4.340 -0.189 0.000 0.361 76 Q C -1.168 174.769 176.000 -0.105 0.000 0.957 76 Q CA -0.187 55.501 55.803 -0.193 0.000 1.065 76 Q CB -0.321 28.302 28.738 -0.192 0.000 1.274 76 Q HN -0.049 7.949 8.270 -0.310 0.087 0.421 77 N N 1.590 120.246 118.700 -0.073 0.000 2.284 77 N HA 0.240 4.959 4.740 -0.035 0.000 0.300 77 N C -0.989 174.509 175.510 -0.020 0.000 1.047 77 N CA -2.744 50.286 53.050 -0.034 0.000 0.821 77 N CB 2.041 40.521 38.487 -0.010 0.000 1.337 77 N HN -0.409 7.853 8.380 -0.075 0.073 0.482 78 P HA -0.078 4.334 4.420 -0.014 0.000 0.230 78 P C -1.476 175.823 177.300 -0.002 0.000 1.158 78 P CA 0.335 63.429 63.100 -0.010 0.000 0.769 78 P CB 0.460 32.154 31.700 -0.010 0.000 0.807 79 D N -0.689 119.714 120.400 0.004 0.000 2.478 79 D HA -0.266 4.379 4.640 0.008 0.000 0.234 79 D C -0.355 175.953 176.300 0.013 0.000 1.154 79 D CA 1.280 55.287 54.000 0.011 0.000 0.874 79 D CB 0.109 40.919 40.800 0.018 0.000 1.198 79 D HN -0.350 7.956 8.370 0.003 0.066 0.455 80 E N -1.309 118.898 120.200 0.011 0.000 2.238 80 E HA -0.420 3.935 4.350 0.007 0.000 0.219 80 E C -1.271 175.334 176.600 0.008 0.000 1.275 80 E CA 1.148 57.554 56.400 0.010 0.000 0.714 80 E CB -1.778 27.930 29.700 0.014 0.000 1.154 80 E HN 0.260 8.626 8.360 0.010 0.000 0.363 81 N N -0.981 117.722 118.700 0.004 0.000 2.572 81 N HA 0.128 4.869 4.740 0.001 0.000 0.287 81 N C -1.506 174.003 175.510 -0.002 0.000 1.136 81 N CA 0.028 53.078 53.050 0.001 0.000 0.900 81 N CB 2.151 40.637 38.487 -0.002 0.000 1.484 81 N HN -0.341 8.039 8.380 0.003 0.002 0.526 82 E N 3.429 123.628 120.200 -0.002 0.000 2.366 82 E HA 0.083 4.432 4.350 -0.002 0.000 0.266 82 E C -0.610 175.987 176.600 -0.004 0.000 1.051 82 E CA -0.265 56.133 56.400 -0.002 0.000 0.884 82 E CB 0.557 30.256 29.700 -0.002 0.000 1.006 82 E HN -0.088 8.271 8.360 -0.001 0.000 0.417 83 S N 1.731 117.429 115.700 -0.004 0.000 2.474 83 S HA 0.116 4.583 4.470 -0.006 0.000 0.321 83 S C -0.551 174.047 174.600 -0.004 0.000 1.080 83 S CA -0.498 57.699 58.200 -0.005 0.000 1.106 83 S CB 0.257 63.454 63.200 -0.006 0.000 0.984 83 S HN 0.037 8.345 8.310 -0.003 0.000 0.464 84 G N 2.895 111.692 108.800 -0.004 0.000 2.655 84 G HA2 0.132 4.090 3.960 -0.004 0.000 0.296 84 G HA3 0.132 4.090 3.960 -0.003 0.000 0.296 84 G C -3.291 171.606 174.900 -0.004 0.000 1.485 84 G CA -0.154 44.944 45.100 -0.004 0.000 0.869 84 G HN 0.034 8.321 8.290 -0.005 0.000 0.540 85 P HA 0.161 4.579 4.420 -0.003 0.000 0.271 85 P C -0.495 176.803 177.300 -0.003 0.000 1.226 85 P CA 0.258 63.356 63.100 -0.003 0.000 0.765 85 P CB 0.296 31.995 31.700 -0.003 0.000 0.835 86 S N 1.627 117.325 115.700 -0.003 0.000 3.614 86 S HA -0.264 4.204 4.470 -0.003 0.000 0.360 86 S C -1.172 173.427 174.600 -0.002 0.000 1.023 86 S CA 0.851 59.050 58.200 -0.002 0.000 1.114 86 S CB -0.489 62.710 63.200 -0.002 0.000 0.907 86 S HN 0.511 8.819 8.310 -0.003 0.000 0.470 87 S N -0.810 114.888 115.700 -0.003 0.000 2.546 87 S HA 0.271 4.739 4.470 -0.002 0.000 0.274 87 S C -1.352 173.246 174.600 -0.003 0.000 1.121 87 S CA -0.603 57.596 58.200 -0.003 0.000 0.887 87 S CB 2.504 65.702 63.200 -0.003 0.000 1.094 87 S HN -0.570 7.733 8.310 -0.003 0.005 0.474 88 G N 0.000 108.798 108.800 -0.003 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 88 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 88 G HN 0.000 8.289 8.290 -0.002 0.000 0.925