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 1whm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPL EINSRVSLKV GETIESGTVI FCDVLPGKES LGYFVGVDMD DATA SEQUENCE NPIGNWDGRF DGVQLCSFAC VESTILLHIN DIIPESSGPS SG 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 3.989 3.960 0.049 0.000 0.244 1 G C 0.000 174.937 174.900 0.061 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 S N -0.990 114.748 115.700 0.063 0.000 2.794 2 S HA 0.456 4.948 4.470 0.037 0.000 0.299 2 S C -1.353 173.263 174.600 0.026 0.000 1.179 2 S CA -0.113 58.113 58.200 0.044 0.000 0.838 2 S CB 1.667 64.897 63.200 0.050 0.000 1.206 2 S HN 0.218 8.570 8.310 0.070 0.000 0.523 3 S N -0.660 115.048 115.700 0.014 0.000 2.588 3 S HA 0.212 4.686 4.470 0.006 0.000 0.275 3 S C 0.083 174.682 174.600 -0.003 0.000 1.130 3 S CA -0.010 58.193 58.200 0.006 0.000 0.855 3 S CB 1.323 64.527 63.200 0.006 0.000 1.116 3 S HN 0.083 8.401 8.310 0.014 0.000 0.472 4 G N 4.071 112.867 108.800 -0.007 0.000 3.102 4 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.200 4 G HA3 -0.132 3.821 3.960 -0.013 0.000 0.200 4 G C -0.660 174.228 174.900 -0.019 0.000 1.685 4 G CA -0.276 44.817 45.100 -0.012 0.000 1.299 4 G HN 0.338 8.626 8.290 -0.005 0.000 0.576 5 S N 1.734 117.417 115.700 -0.029 0.000 2.617 5 S HA 0.133 4.582 4.470 -0.035 0.000 0.283 5 S C -0.686 173.889 174.600 -0.043 0.000 1.189 5 S CA -0.229 57.946 58.200 -0.042 0.000 1.036 5 S CB 1.272 64.435 63.200 -0.063 0.000 1.014 5 S HN -0.093 8.199 8.310 -0.029 0.000 0.522 6 S N 1.735 117.409 115.700 -0.043 0.000 2.779 6 S HA 0.137 4.586 4.470 -0.035 0.000 0.293 6 S C -0.580 173.992 174.600 -0.047 0.000 1.150 6 S CA 0.257 58.435 58.200 -0.037 0.000 1.057 6 S CB 0.127 63.315 63.200 -0.020 0.000 1.021 6 S HN 0.193 8.477 8.310 -0.043 0.000 0.485 7 G N 4.891 113.654 108.800 -0.062 0.000 2.384 7 G HA2 -0.158 3.772 3.960 -0.051 0.000 0.668 7 G HA3 -0.158 3.769 3.960 -0.056 0.000 0.668 7 G C -3.269 171.555 174.900 -0.126 0.000 1.280 7 G CA -0.766 44.292 45.100 -0.070 0.000 0.992 7 G HN 0.098 8.349 8.290 -0.065 0.000 0.512 8 P HA 0.378 4.654 4.420 -0.239 0.000 0.276 8 P C -1.464 175.743 177.300 -0.154 0.000 1.230 8 P CA -1.337 61.663 63.100 -0.167 0.000 0.776 8 P CB 0.257 31.880 31.700 -0.128 0.000 0.888 9 P HA -0.015 4.329 4.420 -0.128 0.000 0.215 9 P C -0.453 176.794 177.300 -0.089 0.000 1.157 9 P CA 0.713 63.727 63.100 -0.142 0.000 0.856 9 P CB 0.445 32.045 31.700 -0.167 0.000 0.786 10 L N 0.108 121.284 121.223 -0.079 0.000 2.410 10 L HA 0.002 4.319 4.340 -0.038 0.000 0.273 10 L C 0.063 176.912 176.870 -0.036 0.000 1.152 10 L CA -0.015 54.798 54.840 -0.045 0.000 0.855 10 L CB 0.934 42.974 42.059 -0.031 0.000 1.129 10 L HN -0.526 7.645 8.230 -0.098 0.000 0.463 11 E N 5.082 125.268 120.200 -0.024 0.000 2.415 11 E HA -0.148 4.189 4.350 -0.022 0.000 0.263 11 E C -1.287 175.310 176.600 -0.005 0.000 0.995 11 E CA 0.638 57.029 56.400 -0.016 0.000 0.915 11 E CB 0.518 30.210 29.700 -0.013 0.000 0.951 11 E HN 0.138 8.485 8.360 -0.022 0.000 0.449 12 I N 1.372 121.940 120.570 -0.003 0.000 2.638 12 I HA -0.203 3.981 4.170 0.023 0.000 0.286 12 I C -0.092 176.028 176.117 0.005 0.000 1.088 12 I CA -0.398 60.908 61.300 0.011 0.000 1.397 12 I CB -0.669 37.341 38.000 0.016 0.000 1.414 12 I HN 0.174 8.379 8.210 -0.008 0.000 0.566 13 N N 1.957 120.662 118.700 0.009 0.000 2.747 13 N HA -0.377 4.452 4.740 -0.003 -0.091 0.249 13 N C -1.064 174.447 175.510 0.001 0.000 1.107 13 N CA 1.526 54.574 53.050 -0.004 0.000 0.707 13 N CB -0.312 38.163 38.487 -0.020 0.000 1.054 13 N HN 0.151 8.544 8.380 0.023 0.000 0.555 14 S N -2.036 113.669 115.700 0.008 0.000 2.768 14 S HA 0.145 4.616 4.470 0.002 0.000 0.300 14 S C -1.627 172.980 174.600 0.012 0.000 1.122 14 S CA -0.680 57.523 58.200 0.006 0.000 0.995 14 S CB 2.700 65.901 63.200 0.003 0.000 1.195 14 S HN -0.749 7.546 8.310 0.014 0.024 0.547 15 R N 1.714 122.219 120.500 0.009 0.000 2.310 15 R HA 0.603 5.105 4.340 0.017 -0.152 0.324 15 R C -1.486 174.821 176.300 0.012 0.000 0.955 15 R CA -1.365 54.742 56.100 0.012 0.000 0.830 15 R CB 0.455 30.761 30.300 0.009 0.000 1.154 15 R HN 0.371 8.645 8.270 0.006 0.000 0.458 16 V N -0.874 119.050 119.914 0.017 0.000 3.012 16 V HA 0.501 4.627 4.120 0.009 0.000 0.307 16 V C -1.558 174.546 176.094 0.017 0.000 1.166 16 V CA -2.669 59.639 62.300 0.014 0.000 0.974 16 V CB 3.167 34.998 31.823 0.013 0.000 1.040 16 V HN 0.858 8.941 8.190 0.022 0.120 0.428 17 S N 2.945 118.653 115.700 0.012 0.000 2.707 17 S HA 0.565 5.278 4.470 0.018 -0.232 0.276 17 S C -0.975 173.633 174.600 0.012 0.000 1.179 17 S CA -0.752 57.456 58.200 0.013 0.000 0.992 17 S CB 1.577 64.782 63.200 0.009 0.000 1.030 17 S HN 0.538 8.732 8.310 0.008 0.120 0.554 18 L N -0.822 120.409 121.223 0.013 0.000 2.436 18 L HA 0.251 4.725 4.340 0.004 -0.131 0.268 18 L C -1.635 175.239 176.870 0.005 0.000 0.974 18 L CA -0.924 53.922 54.840 0.009 0.000 0.826 18 L CB 4.930 47.000 42.059 0.017 0.000 1.291 18 L HN 0.393 8.603 8.230 0.014 0.028 0.406 19 K N 5.528 125.927 120.400 -0.002 0.000 2.167 19 K HA -0.009 4.428 4.320 -0.002 -0.118 0.275 19 K C -0.761 175.838 176.600 -0.002 0.000 1.103 19 K CA 0.030 56.314 56.287 -0.005 0.000 0.963 19 K CB -0.403 32.090 32.500 -0.013 0.000 1.243 19 K HN 0.188 8.434 8.250 -0.006 0.000 0.407 20 V N 3.315 123.232 119.914 0.005 0.000 2.370 20 V HA 0.376 4.501 4.120 0.008 0.000 0.279 20 V C 0.241 176.340 176.094 0.008 0.000 1.029 20 V CA -2.585 59.720 62.300 0.009 0.000 0.870 20 V CB 0.109 31.942 31.823 0.017 0.000 0.984 20 V HN 0.253 8.446 8.190 0.006 0.000 0.451 21 G N 9.054 117.857 108.800 0.007 0.000 2.677 21 G HA2 -0.472 3.491 3.960 0.005 0.000 0.321 21 G HA3 -0.472 3.493 3.960 0.008 0.000 0.321 21 G C -0.060 174.841 174.900 0.002 0.000 1.181 21 G CA 1.634 46.738 45.100 0.006 0.000 0.965 21 G HN 0.481 8.775 8.290 0.007 0.000 0.548 22 E N 2.812 123.014 120.200 0.003 0.000 2.789 22 E HA 0.297 4.646 4.350 -0.001 0.000 0.208 22 E C -1.036 175.565 176.600 0.001 0.000 0.988 22 E CA -0.500 55.901 56.400 0.001 0.000 1.092 22 E CB 1.097 30.798 29.700 0.001 0.000 1.066 22 E HN 0.141 8.504 8.360 0.005 0.000 0.465 23 T N -0.932 113.623 114.554 0.003 0.000 2.769 23 T HA 0.218 4.569 4.350 0.002 0.000 0.306 23 T C -2.400 172.302 174.700 0.004 0.000 1.400 23 T CA -1.595 60.508 62.100 0.003 0.000 1.007 23 T CB 1.528 70.400 68.868 0.006 0.000 1.392 23 T HN -0.093 7.975 8.240 0.003 0.174 0.500 24 I N 0.456 121.028 120.570 0.005 0.000 2.648 24 I HA 0.696 5.085 4.170 0.006 -0.216 0.304 24 I C -0.473 175.650 176.117 0.010 0.000 1.009 24 I CA -2.640 58.663 61.300 0.006 0.000 1.114 24 I CB 1.972 39.974 38.000 0.003 0.000 1.293 24 I HN 0.092 8.305 8.210 0.004 0.000 0.449 25 E N 3.997 124.204 120.200 0.013 0.000 2.265 25 E HA 0.245 4.605 4.350 0.016 0.000 0.262 25 E C -1.125 175.486 176.600 0.019 0.000 0.889 25 E CA -2.040 54.371 56.400 0.017 0.000 0.789 25 E CB 3.598 33.311 29.700 0.023 0.000 1.221 25 E HN 0.303 8.637 8.360 0.012 0.034 0.414 26 S N 4.822 120.533 115.700 0.018 0.000 2.560 26 S HA -0.176 4.304 4.470 0.017 0.000 0.284 26 S C -0.576 174.039 174.600 0.025 0.000 1.327 26 S CA 2.083 60.294 58.200 0.019 0.000 1.055 26 S CB 0.680 63.889 63.200 0.015 0.000 0.868 26 S HN 0.538 8.858 8.310 0.016 0.000 0.506 27 G N 1.149 109.965 108.800 0.028 0.000 2.663 27 G HA2 0.417 4.400 3.960 0.038 0.000 0.299 27 G HA3 0.417 4.404 3.960 0.045 0.000 0.299 27 G C -2.452 172.470 174.900 0.037 0.000 1.372 27 G CA 0.033 45.156 45.100 0.037 0.000 0.781 27 G HN 0.268 8.456 8.290 0.024 0.117 0.491 28 T N 1.143 115.725 114.554 0.047 0.000 2.912 28 T HA 0.829 5.380 4.350 0.034 -0.180 0.288 28 T C -0.379 174.359 174.700 0.063 0.000 1.030 28 T CA -1.431 60.695 62.100 0.045 0.000 1.020 28 T CB 2.863 71.754 68.868 0.038 0.000 1.056 28 T HN 0.107 8.242 8.240 0.057 0.139 0.480 29 V N 2.489 122.436 119.914 0.055 0.000 2.686 29 V HA 0.026 4.200 4.120 0.091 0.000 0.295 29 V C -0.263 175.888 176.094 0.095 0.000 1.057 29 V CA 0.022 62.366 62.300 0.073 0.000 1.012 29 V CB 0.206 32.056 31.823 0.046 0.000 1.006 29 V HN 0.590 8.695 8.190 0.038 0.108 0.477 30 I N -2.019 118.647 120.570 0.160 0.000 4.886 30 I HA 0.295 4.547 4.170 0.136 0.000 0.312 30 I C -1.337 174.997 176.117 0.363 0.000 1.161 30 I CA 0.307 61.739 61.300 0.219 0.000 1.393 30 I CB 2.205 40.356 38.000 0.252 0.000 1.647 30 I HN -0.404 7.913 8.210 0.178 0.000 0.496 31 F N 1.914 121.984 119.950 0.200 0.000 2.540 31 F HA 0.318 4.968 4.527 0.206 0.000 0.317 31 F C -2.362 173.524 175.800 0.144 0.000 1.104 31 F CA -0.051 58.076 58.000 0.211 0.000 0.913 31 F CB 3.959 43.144 39.000 0.307 0.000 1.170 31 F HN -0.738 7.799 8.300 0.396 0.000 0.450 32 C N 9.051 127.999 119.300 -0.587 0.000 3.027 32 C HA 0.513 4.990 4.460 -0.221 -0.149 0.350 32 C C -2.365 172.344 174.990 -0.468 0.000 1.042 32 C CA -0.912 57.881 59.018 -0.374 0.000 1.350 32 C CB 0.067 27.711 27.740 -0.160 0.000 1.809 32 C HN 0.531 8.214 8.230 -0.910 0.000 0.513 33 D N 4.845 125.008 120.400 -0.395 0.000 2.851 33 D HA 0.243 5.000 4.640 0.196 0.000 0.339 33 D C -2.139 174.173 176.300 0.019 0.000 1.347 33 D CA -0.317 53.621 54.000 -0.103 0.000 0.888 33 D CB 4.397 45.016 40.800 -0.303 0.000 1.431 33 D HN -0.189 7.991 8.370 -0.317 0.000 0.509 34 V N -5.548 114.306 119.914 -0.100 0.000 3.513 34 V HA 0.139 4.120 4.120 -0.232 0.000 0.297 34 V C -1.314 174.629 176.094 -0.250 0.000 1.058 34 V CA -1.659 60.478 62.300 -0.270 0.000 1.003 34 V CB 0.961 32.500 31.823 -0.473 0.000 1.236 34 V HN 0.021 8.179 8.190 -0.055 0.000 0.436 35 L N -2.744 118.222 121.223 -0.428 0.000 2.371 35 L HA 0.568 4.580 4.340 -0.547 0.000 0.262 35 L C -2.378 174.124 176.870 -0.613 0.000 1.006 35 L CA -3.589 50.845 54.840 -0.677 0.000 0.818 35 L CB 2.225 43.592 42.059 -1.154 0.000 1.354 35 L HN -0.099 7.885 8.230 -0.409 0.000 0.415 36 P HA -0.070 4.218 4.420 -0.221 0.000 0.261 36 P C 0.414 177.585 177.300 -0.215 0.000 1.183 36 P CA 0.586 63.481 63.100 -0.341 0.000 0.761 36 P CB 0.158 31.724 31.700 -0.224 0.000 0.785 37 G N 1.565 110.300 108.800 -0.108 0.000 2.225 37 G HA2 -0.306 3.635 3.960 -0.032 0.000 0.267 37 G HA3 -0.306 3.664 3.960 0.017 0.000 0.267 37 G C -0.043 174.832 174.900 -0.042 0.000 1.024 37 G CA 0.809 45.887 45.100 -0.036 0.000 0.784 37 G HN 0.478 8.703 8.290 -0.108 0.000 0.507 38 K N -2.479 117.848 120.400 -0.123 0.000 2.932 38 K HA 0.085 4.397 4.320 -0.013 0.000 0.194 38 K C -0.722 175.806 176.600 -0.122 0.000 1.132 38 K CA -0.748 55.481 56.287 -0.097 0.000 1.071 38 K CB 1.249 33.640 32.500 -0.182 0.000 0.727 38 K HN -0.338 7.776 8.250 -0.179 0.029 0.441 39 E N -1.160 118.958 120.200 -0.136 0.000 2.158 39 E HA -0.179 4.000 4.350 -0.285 0.000 0.191 39 E C 1.892 178.420 176.600 -0.120 0.000 0.982 39 E CA 2.684 58.973 56.400 -0.184 0.000 0.823 39 E CB -0.046 29.559 29.700 -0.159 0.000 0.766 39 E HN -0.202 8.090 8.360 -0.112 0.000 0.468 40 S N -1.343 114.330 115.700 -0.045 0.000 2.406 40 S HA -0.210 4.258 4.470 -0.003 0.000 0.228 40 S C 1.274 175.899 174.600 0.042 0.000 1.020 40 S CA 1.850 60.050 58.200 0.001 0.000 0.965 40 S CB -0.356 62.852 63.200 0.014 0.000 0.798 40 S HN 0.043 8.329 8.310 -0.040 0.000 0.488 41 L N -2.469 118.793 121.223 0.065 0.000 2.079 41 L HA -0.236 4.198 4.340 0.156 0.000 0.210 41 L C 0.168 177.149 176.870 0.186 0.000 1.081 41 L CA 1.498 56.428 54.840 0.150 0.000 0.752 41 L CB 0.265 42.465 42.059 0.235 0.000 0.896 41 L HN -0.105 8.127 8.230 0.042 0.023 0.433 42 G N -6.256 102.561 108.800 0.028 0.000 2.249 42 G HA2 -0.174 3.856 3.960 0.118 0.000 0.089 42 G HA3 -0.174 3.823 3.960 0.062 0.000 0.089 42 G C -2.758 172.023 174.900 -0.197 0.000 1.206 42 G CA -0.371 44.735 45.100 0.009 0.000 1.190 42 G HN -0.929 7.324 8.290 -0.034 0.016 0.454 43 Y N 1.528 121.684 120.300 -0.239 0.000 2.344 43 Y HA 0.231 4.764 4.550 -0.029 0.000 0.328 43 Y C -1.593 174.192 175.900 -0.192 0.000 1.067 43 Y CA -1.191 56.833 58.100 -0.126 0.000 1.247 43 Y CB 1.615 40.022 38.460 -0.087 0.000 1.113 43 Y HN -0.083 8.003 8.280 -0.323 0.000 0.465 44 F N 2.518 122.336 119.950 -0.220 0.000 2.545 44 F HA -0.037 4.489 4.527 -0.246 -0.148 0.348 44 F C -0.319 175.414 175.800 -0.112 0.000 1.163 44 F CA 0.933 58.814 58.000 -0.199 0.000 1.331 44 F CB 0.932 39.811 39.000 -0.201 0.000 1.138 44 F HN -0.116 8.414 8.300 0.382 0.000 0.602 45 V N -1.265 118.667 119.914 0.031 0.000 2.733 45 V HA 0.298 4.585 4.120 0.059 -0.132 0.306 45 V C -1.160 174.966 176.094 0.054 0.000 1.084 45 V CA -0.603 61.721 62.300 0.040 0.000 0.905 45 V CB 4.010 35.838 31.823 0.007 0.000 1.010 45 V HN 0.916 8.968 8.190 -0.046 0.110 0.424 46 G N 5.582 114.488 108.800 0.176 0.000 2.356 46 G HA2 0.517 4.648 3.960 0.088 0.000 0.312 46 G HA3 0.517 4.709 3.960 0.386 0.000 0.312 46 G C -1.932 173.096 174.900 0.213 0.000 1.096 46 G CA -1.090 44.138 45.100 0.213 0.000 0.950 46 G HN 0.719 9.057 8.290 0.277 0.118 0.428 47 V N 6.904 126.909 119.914 0.151 0.000 2.394 47 V HA 0.498 4.882 4.120 0.125 -0.189 0.282 47 V C -1.303 174.873 176.094 0.136 0.000 1.031 47 V CA -0.576 61.799 62.300 0.123 0.000 0.881 47 V CB 2.178 34.047 31.823 0.077 0.000 0.982 47 V HN 0.562 8.718 8.190 0.123 0.108 0.451 48 D N 8.303 128.778 120.400 0.124 0.000 2.441 48 D HA 0.207 4.924 4.640 0.129 0.000 0.221 48 D C -0.712 175.635 176.300 0.078 0.000 1.156 48 D CA -1.413 52.654 54.000 0.112 0.000 0.896 48 D CB 0.393 41.257 40.800 0.107 0.000 1.028 48 D HN 0.853 9.178 8.370 0.115 0.114 0.509 49 M N 3.001 122.646 119.600 0.074 0.000 2.207 49 M HA -0.145 4.483 4.480 0.049 -0.119 0.311 49 M C 0.603 176.931 176.300 0.047 0.000 1.127 49 M CA 0.694 56.027 55.300 0.055 0.000 1.181 49 M CB 0.145 32.776 32.600 0.053 0.000 1.409 49 M HN -0.521 7.821 8.290 0.087 0.000 0.461 50 D N 0.765 121.186 120.400 0.036 0.000 2.213 50 D HA -0.024 4.634 4.640 0.031 0.000 0.205 50 D C 0.259 176.576 176.300 0.029 0.000 0.961 50 D CA 1.852 55.869 54.000 0.030 0.000 0.853 50 D CB 0.927 41.740 40.800 0.023 0.000 0.967 50 D HN 0.352 8.743 8.370 0.034 0.000 0.496 51 N N -1.372 117.346 118.700 0.030 0.000 2.489 51 N HA 0.408 5.162 4.740 0.025 0.000 0.284 51 N C -2.075 173.455 175.510 0.033 0.000 1.158 51 N CA -1.531 51.536 53.050 0.028 0.000 0.965 51 N CB 1.286 39.787 38.487 0.024 0.000 1.195 51 N HN -0.093 8.305 8.380 0.031 0.000 0.506 52 P HA 0.102 4.663 4.420 0.037 -0.119 0.256 52 P C -1.310 176.011 177.300 0.036 0.000 1.688 52 P CA 0.542 63.661 63.100 0.033 0.000 1.162 52 P CB -1.132 30.584 31.700 0.026 0.000 1.870 53 I N -3.583 117.014 120.570 0.044 0.000 3.578 53 I HA 0.441 4.636 4.170 0.042 0.000 0.321 53 I C -0.363 175.792 176.117 0.063 0.000 1.510 53 I CA -1.266 60.062 61.300 0.047 0.000 1.002 53 I CB 0.398 38.422 38.000 0.041 0.000 1.427 53 I HN -0.235 7.979 8.210 0.049 0.025 0.575 54 G N 1.955 110.799 108.800 0.073 0.000 2.588 54 G HA2 0.188 4.328 3.960 0.113 0.000 0.278 54 G HA3 0.188 4.226 3.960 0.110 -0.012 0.278 54 G C -1.298 173.668 174.900 0.110 0.000 1.307 54 G CA -0.448 44.714 45.100 0.103 0.000 1.016 54 G HN 0.122 8.357 8.290 0.064 0.093 0.503 55 N N -4.190 114.606 118.700 0.160 0.000 2.706 55 N HA -0.100 4.714 4.740 0.123 0.000 0.219 55 N C -1.631 174.052 175.510 0.289 0.000 1.336 55 N CA -0.065 53.085 53.050 0.166 0.000 1.663 55 N CB 0.718 39.284 38.487 0.132 0.000 1.373 55 N HN 0.170 8.673 8.380 0.205 0.000 0.619 56 W N 1.686 123.010 121.300 0.041 0.000 3.261 56 W HA 0.167 4.845 4.660 0.030 0.000 0.321 56 W C -2.540 173.993 176.519 0.024 0.000 1.076 56 W CA 0.128 57.497 57.345 0.040 0.000 1.261 56 W CB 1.918 31.422 29.460 0.073 0.000 1.166 56 W HN -0.535 7.796 8.180 0.252 0.000 0.395 57 D N 5.623 125.784 120.400 -0.399 0.000 2.194 57 D HA -0.159 4.349 4.640 -0.253 -0.020 0.204 57 D C 0.524 176.336 176.300 -0.814 0.000 0.964 57 D CA 1.853 55.592 54.000 -0.435 0.000 0.846 57 D CB 0.568 41.189 40.800 -0.299 0.000 0.962 57 D HN 0.126 8.296 8.370 -0.335 0.000 0.490 58 G N -2.114 105.724 108.800 -1.604 0.000 2.462 58 G HA2 -0.247 1.447 3.960 -3.777 0.000 0.124 58 G HA3 -0.247 3.227 3.960 -1.235 -0.255 0.124 58 G C -2.053 172.298 174.900 -0.915 0.000 1.062 58 G CA -0.153 43.824 45.100 -1.872 0.000 0.764 58 G HN -0.328 6.857 8.290 -1.806 0.021 0.485 59 R N -2.481 117.635 120.500 -0.641 0.000 2.855 59 R HA 0.851 5.226 4.340 -0.130 -0.112 0.266 59 R C -2.721 173.684 176.300 0.176 0.000 1.034 59 R CA -1.507 54.496 56.100 -0.161 0.000 0.944 59 R CB 3.880 34.076 30.300 -0.173 0.000 1.219 59 R HN -0.619 7.094 8.270 -0.928 0.000 0.474 60 F N 1.047 120.997 119.950 -0.001 0.000 3.034 60 F HA 0.149 4.724 4.527 0.079 0.000 0.371 60 F C -1.698 174.100 175.800 -0.003 0.000 1.233 60 F CA 0.061 58.082 58.000 0.036 0.000 1.134 60 F CB 2.299 41.319 39.000 0.033 0.000 1.495 60 F HN 0.943 9.216 8.300 0.148 0.116 0.563 61 D N 5.395 125.670 120.400 -0.208 0.000 2.945 61 D HA -0.309 4.230 4.640 -0.168 0.000 0.225 61 D C 0.212 176.488 176.300 -0.039 0.000 1.158 61 D CA 0.937 54.855 54.000 -0.136 0.000 0.805 61 D CB -0.612 40.125 40.800 -0.105 0.000 1.098 61 D HN 0.439 8.625 8.370 -0.307 0.000 0.426 62 G N -5.364 103.417 108.800 -0.033 0.000 2.493 62 G HA2 -0.371 3.563 3.960 -0.043 0.000 0.206 62 G HA3 -0.371 3.576 3.960 -0.022 0.000 0.206 62 G C -0.955 173.935 174.900 -0.018 0.000 1.109 62 G CA -0.342 44.742 45.100 -0.028 0.000 0.689 62 G HN -0.190 8.048 8.290 -0.044 0.026 0.516 63 V N 2.794 122.720 119.914 0.020 0.000 2.843 63 V HA 0.048 4.161 4.120 -0.012 0.000 0.305 63 V C -1.374 174.714 176.094 -0.010 0.000 1.065 63 V CA -0.454 61.854 62.300 0.014 0.000 1.116 63 V CB 1.317 33.168 31.823 0.047 0.000 0.968 63 V HN -0.529 7.626 8.190 0.048 0.064 0.487 64 Q N 6.857 126.621 119.800 -0.060 0.000 2.314 64 Q HA 0.251 4.629 4.340 -0.154 -0.131 0.259 64 Q C -1.296 174.623 176.000 -0.134 0.000 0.951 64 Q CA -0.063 55.663 55.803 -0.129 0.000 0.909 64 Q CB 0.703 29.345 28.738 -0.160 0.000 1.236 64 Q HN 0.312 8.549 8.270 -0.055 0.000 0.444 65 L N 5.188 126.304 121.223 -0.179 0.000 2.445 65 L HA 0.206 4.477 4.340 -0.115 0.000 0.207 65 L C 0.011 176.601 176.870 -0.466 0.000 1.053 65 L CA 0.110 54.831 54.840 -0.197 0.000 0.841 65 L CB 1.760 43.785 42.059 -0.057 0.000 1.074 65 L HN 0.407 8.509 8.230 -0.213 0.000 0.479 66 C N 0.122 119.058 119.300 -0.607 0.000 2.301 66 C HA 0.089 4.125 4.460 -0.707 0.000 0.323 66 C C 0.317 174.986 174.990 -0.536 0.000 1.265 66 C CA -1.319 57.283 59.018 -0.694 0.000 1.503 66 C CB 1.513 28.843 27.740 -0.683 0.000 2.195 66 C HN -0.499 7.290 8.230 -0.559 0.106 0.477 67 S N 8.340 123.707 115.700 -0.556 0.000 2.406 67 S HA -0.046 4.202 4.470 -0.369 0.000 0.224 67 S C 0.540 174.934 174.600 -0.344 0.000 1.030 67 S CA 2.486 60.395 58.200 -0.485 0.000 0.958 67 S CB 0.097 62.962 63.200 -0.558 0.000 0.811 67 S HN 0.638 8.552 8.310 -0.659 0.000 0.489 68 F N -2.291 117.616 119.950 -0.071 0.000 2.365 68 F HA -0.172 4.342 4.527 -0.022 0.000 0.300 68 F C -0.213 175.569 175.800 -0.030 0.000 1.090 68 F CA -0.382 57.605 58.000 -0.022 0.000 1.408 68 F CB -0.541 38.481 39.000 0.036 0.000 1.060 68 F HN -0.424 7.344 8.300 -0.886 0.000 0.534 69 A N -2.094 120.750 122.820 0.039 0.000 2.429 69 A HA -0.229 4.177 4.320 0.143 0.000 0.242 69 A C -1.041 176.499 177.584 -0.073 0.000 1.088 69 A CA 0.286 52.318 52.037 -0.010 0.000 0.784 69 A CB 1.372 20.213 19.000 -0.265 0.000 1.038 69 A HN -0.646 7.420 8.150 -0.082 0.035 0.501 70 C N -2.118 117.165 119.300 -0.030 0.000 3.046 70 C HA 0.150 4.744 4.460 -0.100 -0.193 0.388 70 C C -0.584 174.407 174.990 0.003 0.000 1.041 70 C CA -1.035 57.960 59.018 -0.038 0.000 1.241 70 C CB 3.175 30.918 27.740 0.006 0.000 1.638 70 C HN -0.011 8.249 8.230 0.050 0.000 0.539 71 V N 8.533 128.430 119.914 -0.028 0.000 1.959 71 V HA -0.175 4.077 4.120 0.064 -0.093 0.242 71 V C -1.339 174.775 176.094 0.034 0.000 1.613 71 V CA 2.261 64.572 62.300 0.017 0.000 1.566 71 V CB -0.924 30.893 31.823 -0.011 0.000 1.547 71 V HN 0.691 8.993 8.190 -0.071 -0.154 0.503 72 E N 3.819 124.051 120.200 0.054 0.000 2.586 72 E HA 0.156 4.532 4.350 0.043 0.000 0.225 72 E C -0.413 176.224 176.600 0.061 0.000 1.064 72 E CA 0.546 56.974 56.400 0.048 0.000 1.695 72 E CB 0.474 30.194 29.700 0.033 0.000 2.917 72 E HN 0.589 8.933 8.360 0.072 0.060 1.096 73 S N 0.189 115.935 115.700 0.077 0.000 2.930 73 S HA 0.364 4.940 4.470 0.073 -0.062 0.253 73 S C 0.158 174.828 174.600 0.117 0.000 1.083 73 S CA 0.422 58.672 58.200 0.083 0.000 0.836 73 S CB 2.327 65.569 63.200 0.070 0.000 0.814 73 S HN -0.673 7.685 8.310 0.080 0.000 0.467 74 T N 5.257 119.901 114.554 0.150 0.000 2.906 74 T HA -0.185 4.393 4.350 0.199 -0.108 0.320 74 T C -1.033 173.822 174.700 0.259 0.000 1.088 74 T CA 3.228 65.462 62.100 0.224 0.000 1.120 74 T CB 0.429 69.472 68.868 0.292 0.000 1.000 74 T HN -0.647 7.672 8.240 0.131 0.000 0.550 75 I N 2.634 123.352 120.570 0.246 0.000 2.563 75 I HA 0.140 4.447 4.170 0.229 0.000 0.285 75 I C -1.908 174.244 176.117 0.059 0.000 1.123 75 I CA -0.762 60.642 61.300 0.173 0.000 1.059 75 I CB 3.415 41.478 38.000 0.106 0.000 1.229 75 I HN 0.042 8.382 8.210 0.237 0.012 0.442 76 L N 8.830 129.971 121.223 -0.137 0.000 2.261 76 L HA 0.435 4.756 4.340 -0.243 -0.127 0.289 76 L C -1.354 175.427 176.870 -0.149 0.000 1.059 76 L CA -0.312 54.290 54.840 -0.395 0.000 0.816 76 L CB 0.397 41.606 42.059 -1.417 0.000 1.191 76 L HN 0.269 8.448 8.230 -0.085 0.000 0.431 77 L N 4.266 125.418 121.223 -0.118 0.000 2.511 77 L HA 0.343 4.531 4.340 -0.253 0.000 0.250 77 L C -1.788 174.856 176.870 -0.377 0.000 1.110 77 L CA -2.216 52.497 54.840 -0.212 0.000 0.907 77 L CB 4.919 46.918 42.059 -0.100 0.000 1.526 77 L HN 0.640 8.709 8.230 -0.099 0.102 0.405 78 H N 0.149 118.921 119.070 -0.495 0.000 2.848 78 H HA 0.035 4.254 4.556 -0.562 0.000 0.341 78 H C 1.552 176.757 175.328 -0.205 0.000 1.060 78 H CA 1.586 57.377 56.048 -0.429 0.000 1.444 78 H CB 1.164 30.712 29.762 -0.358 0.000 1.446 78 H HN 0.215 8.339 8.280 -0.261 0.000 0.583 79 I N 7.857 128.477 120.570 0.084 0.000 2.194 79 I HA -0.501 3.678 4.170 0.015 0.000 0.246 79 I C 1.364 177.518 176.117 0.062 0.000 1.093 79 I CA 3.508 64.848 61.300 0.068 0.000 1.355 79 I CB 0.256 38.297 38.000 0.069 0.000 1.046 79 I HN -0.016 8.191 8.210 -0.006 0.000 0.413 80 N N -1.909 116.844 118.700 0.089 0.000 2.272 80 N HA -0.313 4.414 4.740 -0.021 0.000 0.185 80 N C 0.898 176.383 175.510 -0.042 0.000 1.014 80 N CA 2.867 55.898 53.050 -0.031 0.000 0.870 80 N CB -0.454 37.937 38.487 -0.161 0.000 0.975 80 N HN -0.567 7.965 8.380 0.265 0.007 0.433 81 D N -2.332 118.051 120.400 -0.027 0.000 2.234 81 D HA -0.045 4.570 4.640 -0.042 0.000 0.205 81 D C -0.076 176.214 176.300 -0.017 0.000 0.962 81 D CA 1.902 55.884 54.000 -0.031 0.000 0.855 81 D CB 1.193 41.975 40.800 -0.031 0.000 0.951 81 D HN -0.092 8.106 8.370 0.006 0.176 0.500 82 I N -1.646 118.919 120.570 -0.008 0.000 2.696 82 I HA -0.081 4.244 4.170 -0.000 -0.155 0.284 82 I C -0.495 175.619 176.117 -0.005 0.000 1.129 82 I CA 1.028 62.327 61.300 -0.002 0.000 1.410 82 I CB 0.763 38.764 38.000 0.002 0.000 1.399 82 I HN -0.360 7.682 8.210 -0.003 0.166 0.579 83 I N 3.044 123.613 120.570 -0.002 0.000 2.537 83 I HA 0.490 4.656 4.170 -0.007 0.000 0.276 83 I C -2.017 174.100 176.117 -0.001 0.000 1.063 83 I CA -4.324 56.974 61.300 -0.003 0.000 1.144 83 I CB -0.365 37.633 38.000 -0.004 0.000 1.252 83 I HN 0.872 8.941 8.210 0.002 0.142 0.480 84 P HA 0.278 4.699 4.420 0.002 0.000 0.286 84 P C -0.439 176.860 177.300 -0.002 0.000 1.293 84 P CA -0.792 62.307 63.100 -0.001 0.000 0.770 84 P CB 1.138 32.835 31.700 -0.004 0.000 1.206 85 E N -1.375 118.824 120.200 -0.002 0.000 3.832 85 E HA 0.184 4.532 4.350 -0.003 0.000 0.250 85 E C -1.036 175.562 176.600 -0.003 0.000 1.215 85 E CA 0.180 56.579 56.400 -0.002 0.000 1.179 85 E CB 0.427 30.127 29.700 -0.000 0.000 1.270 85 E HN 0.215 8.574 8.360 -0.001 0.000 0.405 86 S N 0.480 116.177 115.700 -0.005 0.000 2.599 86 S HA 0.513 4.980 4.470 -0.005 0.000 0.287 86 S C -0.309 174.287 174.600 -0.007 0.000 1.105 86 S CA -0.923 57.274 58.200 -0.006 0.000 0.899 86 S CB 2.074 65.270 63.200 -0.007 0.000 1.100 86 S HN -0.077 8.230 8.310 -0.006 0.000 0.482 87 S N 1.787 117.483 115.700 -0.007 0.000 2.564 87 S HA 0.080 4.545 4.470 -0.008 0.000 0.231 87 S C 0.724 175.319 174.600 -0.008 0.000 1.067 87 S CA 0.250 58.445 58.200 -0.007 0.000 0.908 87 S CB 0.621 63.817 63.200 -0.006 0.000 0.809 87 S HN 0.484 8.790 8.310 -0.006 0.000 0.491 88 G N 2.319 111.114 108.800 -0.008 0.000 2.725 88 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.220 88 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.220 88 G C -2.561 172.335 174.900 -0.008 0.000 1.357 88 G CA -0.796 44.299 45.100 -0.009 0.000 0.866 88 G HN -0.516 7.769 8.290 -0.008 0.000 0.548 89 P HA 0.376 4.791 4.420 -0.007 0.000 0.273 89 P C -1.329 175.967 177.300 -0.007 0.000 1.250 89 P CA -0.298 62.798 63.100 -0.008 0.000 0.793 89 P CB 0.841 32.536 31.700 -0.008 0.000 1.011 90 S N -0.996 114.700 115.700 -0.006 0.000 2.811 90 S HA 0.262 4.728 4.470 -0.007 0.000 0.311 90 S C -0.883 173.714 174.600 -0.006 0.000 1.152 90 S CA -0.374 57.822 58.200 -0.006 0.000 0.864 90 S CB 1.451 64.647 63.200 -0.005 0.000 1.226 90 S HN -0.225 8.082 8.310 -0.006 0.000 0.541 91 S N -1.065 114.632 115.700 -0.005 0.000 2.453 91 S HA 0.100 4.568 4.470 -0.005 0.000 0.185 91 S C -0.255 174.342 174.600 -0.005 0.000 0.794 91 S CA 0.302 58.499 58.200 -0.005 0.000 1.376 91 S CB 1.151 64.347 63.200 -0.005 0.000 0.954 91 S HN 0.625 8.932 8.310 -0.005 0.000 0.339 92 G N 0.000 108.797 108.800 -0.005 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 92 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 92 G HN 0.000 8.287 8.290 -0.005 0.000 0.925