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 2dlg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRAP SVATVGSICD LNLKIPEINS SDMSAHVTSP SGRVTEAEIV DATA SEQUENCE PMGKNSHCVR FVPQEMGVHT VSVKYRGQHV TGSPFQFTVG PLGEGGSGPS DATA SEQUENCE 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N -0.082 115.608 115.700 -0.015 0.000 2.624 2 S HA -0.006 4.457 4.470 -0.011 0.000 0.263 2 S C 0.636 175.232 174.600 -0.007 0.000 1.287 2 S CA -0.475 57.719 58.200 -0.010 0.000 0.990 2 S CB 0.877 64.074 63.200 -0.005 0.000 0.950 2 S HN 0.205 8.506 8.310 -0.016 0.000 0.561 3 S N 2.293 117.991 115.700 -0.003 0.000 2.767 3 S HA 0.015 4.483 4.470 -0.004 0.000 0.253 3 S C -0.500 174.100 174.600 0.000 0.000 1.082 3 S CA 0.096 58.295 58.200 -0.002 0.000 1.148 3 S CB -0.579 62.620 63.200 -0.000 0.000 0.808 3 S HN 0.328 8.637 8.310 -0.002 0.000 0.466 4 G N 1.953 110.753 108.800 0.000 0.000 2.659 4 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 4 G HA3 -0.231 3.730 3.960 0.003 0.000 0.214 4 G C -2.359 172.543 174.900 0.004 0.000 1.191 4 G CA -0.362 44.739 45.100 0.002 0.000 1.141 4 G HN -0.375 7.799 8.290 -0.002 0.115 0.581 5 S N -0.485 115.219 115.700 0.007 0.000 2.546 5 S HA 0.188 4.666 4.470 0.012 0.000 0.274 5 S C -0.106 174.502 174.600 0.013 0.000 1.121 5 S CA -0.491 57.715 58.200 0.011 0.000 0.887 5 S CB 2.187 65.393 63.200 0.010 0.000 1.094 5 S HN -0.156 8.158 8.310 0.007 0.000 0.474 6 S N 4.955 120.666 115.700 0.018 0.000 3.965 6 S HA 0.215 4.694 4.470 0.016 0.000 0.195 6 S C 0.615 175.226 174.600 0.018 0.000 1.449 6 S CA -1.187 57.025 58.200 0.019 0.000 0.965 6 S CB -1.684 61.531 63.200 0.024 0.000 1.459 6 S HN 0.319 8.641 8.310 0.020 0.000 0.476 7 G N 3.349 112.158 108.800 0.015 0.000 2.752 7 G HA2 -0.457 3.510 3.960 0.012 0.000 0.349 7 G HA3 -0.457 3.511 3.960 0.014 0.000 0.349 7 G C -0.857 174.052 174.900 0.016 0.000 1.181 7 G CA 1.226 46.334 45.100 0.014 0.000 0.949 7 G HN -0.325 7.916 8.290 0.013 0.057 0.562 8 R N 0.294 120.804 120.500 0.017 0.000 2.808 8 R HA 0.199 4.551 4.340 0.021 0.000 0.272 8 R C -1.777 174.537 176.300 0.023 0.000 0.995 8 R CA -1.498 54.613 56.100 0.020 0.000 0.917 8 R CB 1.261 31.571 30.300 0.017 0.000 1.217 8 R HN -0.067 8.213 8.270 0.017 0.000 0.471 9 A N 1.320 124.156 122.820 0.027 0.000 2.582 9 A HA 0.268 4.604 4.320 0.026 0.000 0.297 9 A C -2.328 175.276 177.584 0.033 0.000 1.059 9 A CA -0.865 51.190 52.037 0.031 0.000 0.705 9 A CB 0.478 19.501 19.000 0.038 0.000 1.279 9 A HN 0.229 8.395 8.150 0.027 0.000 0.404 10 P HA 0.176 4.613 4.420 0.028 0.000 0.282 10 P C -0.933 176.392 177.300 0.042 0.000 1.286 10 P CA -0.973 62.145 63.100 0.030 0.000 0.777 10 P CB 0.630 32.343 31.700 0.021 0.000 1.184 11 S N 0.450 116.175 115.700 0.041 0.000 2.400 11 S HA -0.017 4.500 4.470 0.077 0.000 0.295 11 S C 0.714 175.342 174.600 0.046 0.000 1.113 11 S CA -0.234 58.000 58.200 0.057 0.000 1.064 11 S CB -0.119 63.113 63.200 0.053 0.000 0.990 11 S HN 0.000 8.329 8.310 0.032 0.000 0.502 12 V N -0.954 118.999 119.914 0.065 0.000 2.515 12 V HA -0.068 4.056 4.120 0.007 0.000 0.250 12 V C -0.639 175.445 176.094 -0.017 0.000 1.058 12 V CA 0.644 62.961 62.300 0.029 0.000 1.064 12 V CB 0.082 31.940 31.823 0.057 0.000 0.675 12 V HN 0.380 8.628 8.190 0.097 0.000 0.461 13 A N -2.213 120.627 122.820 0.033 0.000 2.430 13 A HA 0.393 4.653 4.320 -0.100 0.000 0.300 13 A C -1.950 175.660 177.584 0.042 0.000 1.124 13 A CA -1.138 50.892 52.037 -0.012 0.000 0.766 13 A CB 2.528 21.522 19.000 -0.011 0.000 1.328 13 A HN -0.552 7.640 8.150 0.109 0.023 0.424 14 T N 0.431 114.990 114.554 0.007 0.000 2.912 14 T HA 0.110 4.487 4.350 0.045 0.000 0.288 14 T C -1.370 173.359 174.700 0.047 0.000 1.030 14 T CA -1.099 61.016 62.100 0.024 0.000 1.020 14 T CB 2.070 70.930 68.868 -0.012 0.000 1.056 14 T HN -0.003 8.208 8.240 -0.049 0.000 0.480 15 V N 2.468 122.418 119.914 0.060 0.000 2.530 15 V HA -0.214 3.963 4.120 0.095 0.000 0.282 15 V C 1.193 177.312 176.094 0.042 0.000 1.048 15 V CA -0.979 61.363 62.300 0.071 0.000 0.997 15 V CB 0.468 32.338 31.823 0.079 0.000 0.987 15 V HN 0.140 8.362 8.190 0.055 0.000 0.477 16 G N 9.587 118.413 108.800 0.044 0.000 2.550 16 G HA2 -0.433 3.548 3.960 0.035 0.000 0.233 16 G HA3 -0.433 3.541 3.960 0.024 0.000 0.233 16 G C -0.526 174.375 174.900 0.002 0.000 1.170 16 G CA 0.795 45.911 45.100 0.027 0.000 0.693 16 G HN 0.207 8.534 8.290 0.062 0.000 0.512 17 S N 2.790 118.482 115.700 -0.014 0.000 2.549 17 S HA -0.037 4.409 4.470 -0.039 0.000 0.279 17 S C -0.016 174.530 174.600 -0.091 0.000 1.321 17 S CA -0.253 57.920 58.200 -0.046 0.000 1.054 17 S CB 0.637 63.809 63.200 -0.048 0.000 0.899 17 S HN -0.397 7.791 8.310 -0.003 0.119 0.497 18 I N 3.151 123.655 120.570 -0.110 0.000 2.828 18 I HA -0.339 3.726 4.170 -0.175 0.000 0.292 18 I C 0.213 176.151 176.117 -0.298 0.000 1.206 18 I CA -0.469 60.724 61.300 -0.179 0.000 1.420 18 I CB -1.636 36.279 38.000 -0.142 0.000 1.368 18 I HN 0.154 8.314 8.210 -0.083 0.000 0.556 19 C N 9.693 128.666 119.300 -0.546 0.000 2.265 19 C HA 0.021 4.177 4.460 -0.508 0.000 0.332 19 C C -1.705 172.758 174.990 -0.880 0.000 1.248 19 C CA -1.588 56.947 59.018 -0.805 0.000 1.727 19 C CB 1.079 28.083 27.740 -1.226 0.000 2.348 19 C HN 0.740 8.617 8.230 -0.588 0.000 0.519 20 D N 8.806 128.908 120.400 -0.497 0.000 2.193 20 D HA 0.138 4.754 4.640 -0.336 -0.177 0.244 20 D C -1.185 174.954 176.300 -0.268 0.000 1.064 20 D CA -0.578 53.222 54.000 -0.333 0.000 0.845 20 D CB 2.306 42.981 40.800 -0.209 0.000 1.148 20 D HN 0.261 8.395 8.370 -0.394 0.000 0.464 21 L N 3.854 124.976 121.223 -0.169 0.000 2.262 21 L HA 0.252 4.497 4.340 -0.160 0.000 0.288 21 L C -1.185 175.626 176.870 -0.098 0.000 1.035 21 L CA -1.023 53.748 54.840 -0.116 0.000 0.820 21 L CB 1.777 43.827 42.059 -0.015 0.000 1.204 21 L HN -0.427 7.805 8.230 -0.133 -0.082 0.424 22 N N 6.664 125.292 118.700 -0.119 0.000 2.402 22 N HA 0.052 4.743 4.740 -0.082 0.000 0.259 22 N C -0.869 174.579 175.510 -0.103 0.000 1.167 22 N CA 0.175 53.166 53.050 -0.099 0.000 0.949 22 N CB -0.188 38.241 38.487 -0.097 0.000 1.212 22 N HN 0.302 8.599 8.380 -0.137 0.000 0.493 23 L N 4.514 125.701 121.223 -0.060 0.000 2.356 23 L HA 0.326 4.618 4.340 -0.080 0.000 0.277 23 L C -1.283 175.579 176.870 -0.014 0.000 0.996 23 L CA -0.621 54.203 54.840 -0.027 0.000 0.822 23 L CB 2.939 45.028 42.059 0.050 0.000 1.256 23 L HN -0.228 7.980 8.230 -0.037 0.000 0.413 24 K N 2.755 123.141 120.400 -0.022 0.000 2.579 24 K HA 0.759 5.264 4.320 -0.124 -0.260 0.225 24 K C -1.149 175.449 176.600 -0.004 0.000 0.992 24 K CA -1.190 55.065 56.287 -0.053 0.000 1.018 24 K CB 0.610 33.073 32.500 -0.062 0.000 1.249 24 K HN 0.346 8.583 8.250 -0.022 0.000 0.489 25 I N 3.010 123.604 120.570 0.039 0.000 2.563 25 I HA 0.427 4.610 4.170 0.021 0.000 0.276 25 I C -1.138 175.004 176.117 0.042 0.000 1.074 25 I CA -2.974 58.358 61.300 0.052 0.000 1.124 25 I CB 1.948 39.993 38.000 0.074 0.000 1.225 25 I HN -0.229 8.005 8.210 0.041 0.000 0.482 26 P HA -0.085 4.331 4.420 -0.006 0.000 0.226 26 P C -0.005 177.287 177.300 -0.012 0.000 1.153 26 P CA 1.524 64.619 63.100 -0.008 0.000 0.777 26 P CB 0.322 32.012 31.700 -0.016 0.000 0.794 27 E N -2.799 117.383 120.200 -0.030 0.000 2.478 27 E HA -0.092 4.239 4.350 -0.031 0.000 0.198 27 E C -0.606 175.917 176.600 -0.128 0.000 1.046 27 E CA 0.575 56.940 56.400 -0.058 0.000 0.870 27 E CB -0.170 29.492 29.700 -0.062 0.000 0.818 27 E HN 0.336 8.631 8.360 -0.024 0.050 0.527 28 I N -2.608 117.888 120.570 -0.124 0.000 2.969 28 I HA 0.074 4.118 4.170 -0.211 0.000 0.307 28 I C -2.127 173.987 176.117 -0.005 0.000 1.149 28 I CA -1.645 59.538 61.300 -0.194 0.000 1.008 28 I CB 3.946 41.673 38.000 -0.455 0.000 1.232 28 I HN -0.815 7.180 8.210 -0.052 0.183 0.435 29 N N 0.320 119.040 118.700 0.034 0.000 2.430 29 N HA 0.279 5.100 4.740 0.136 0.000 0.298 29 N C 0.677 176.241 175.510 0.091 0.000 1.130 29 N CA -0.952 52.158 53.050 0.100 0.000 0.894 29 N CB 1.523 40.063 38.487 0.088 0.000 1.209 29 N HN 0.180 8.581 8.380 0.035 0.000 0.503 30 S N 2.752 118.550 115.700 0.165 0.000 2.507 30 S HA -0.177 4.222 4.470 -0.119 0.000 0.235 30 S C 1.079 175.705 174.600 0.043 0.000 0.988 30 S CA 2.272 60.521 58.200 0.082 0.000 0.944 30 S CB -0.349 62.987 63.200 0.227 0.000 0.762 30 S HN 0.542 8.982 8.310 0.218 0.000 0.526 31 S N 0.721 116.458 115.700 0.062 0.000 2.558 31 S HA -0.011 4.484 4.470 0.041 0.000 0.217 31 S C -0.409 174.225 174.600 0.057 0.000 0.975 31 S CA 1.848 60.079 58.200 0.051 0.000 0.912 31 S CB -0.104 63.126 63.200 0.051 0.000 0.776 31 S HN 0.040 8.333 8.310 0.078 0.064 0.526 32 D N 0.694 121.142 120.400 0.081 0.000 2.599 32 D HA 0.312 4.999 4.640 0.078 0.000 0.249 32 D C -2.231 174.162 176.300 0.155 0.000 1.313 32 D CA 0.071 54.143 54.000 0.121 0.000 0.815 32 D CB 1.612 42.533 40.800 0.201 0.000 1.077 32 D HN -0.393 7.842 8.370 0.077 0.181 0.492 33 M N -1.345 118.292 119.600 0.062 0.000 2.654 33 M HA 0.211 4.758 4.480 0.112 0.000 0.310 33 M C -1.078 175.234 176.300 0.020 0.000 1.211 33 M CA -0.163 55.152 55.300 0.025 0.000 0.947 33 M CB 3.599 36.106 32.600 -0.155 0.000 1.647 33 M HN -0.870 7.375 8.290 0.027 0.061 0.481 34 S N -1.006 114.715 115.700 0.034 0.000 2.543 34 S HA 0.287 4.744 4.470 -0.023 0.000 0.271 34 S C -2.421 172.195 174.600 0.027 0.000 1.148 34 S CA -0.679 57.541 58.200 0.034 0.000 0.914 34 S CB 2.769 66.048 63.200 0.133 0.000 1.096 34 S HN -0.009 8.331 8.310 0.050 0.000 0.471 35 A N 2.749 125.481 122.820 -0.146 0.000 2.475 35 A HA 0.829 5.392 4.320 0.085 -0.192 0.301 35 A C -1.528 175.794 177.584 -0.437 0.000 1.059 35 A CA -0.836 51.141 52.037 -0.101 0.000 0.710 35 A CB 3.550 22.538 19.000 -0.021 0.000 1.288 35 A HN 0.533 8.509 8.150 -0.290 0.000 0.408 36 H N 0.243 119.351 119.070 0.064 0.000 3.083 36 H HA 0.395 5.102 4.556 0.035 -0.130 0.339 36 H C -1.169 174.162 175.328 0.005 0.000 1.020 36 H CA -0.317 55.753 56.048 0.036 0.000 1.360 36 H CB 3.629 33.411 29.762 0.034 0.000 1.811 36 H HN -0.009 8.367 8.280 0.160 0.000 0.493 37 V N 6.764 126.707 119.914 0.048 0.000 2.387 37 V HA 0.038 4.099 4.120 -0.099 0.000 0.260 37 V C -0.150 175.953 176.094 0.015 0.000 1.054 37 V CA -0.624 61.638 62.300 -0.063 0.000 0.967 37 V CB -0.931 30.759 31.823 -0.221 0.000 1.036 37 V HN 0.229 8.448 8.190 0.048 0.000 0.481 38 T N 11.968 126.530 114.554 0.012 0.000 2.806 38 T HA 0.125 4.489 4.350 0.023 0.000 0.290 38 T C -0.745 173.947 174.700 -0.013 0.000 0.966 38 T CA 0.855 62.959 62.100 0.007 0.000 1.060 38 T CB 0.965 69.827 68.868 -0.010 0.000 0.927 38 T HN 0.858 9.097 8.240 -0.002 0.000 0.485 39 S N 5.365 121.053 115.700 -0.019 0.000 2.617 39 S HA 0.417 4.758 4.470 -0.214 0.000 0.283 39 S C -0.044 174.458 174.600 -0.162 0.000 1.189 39 S CA -1.809 56.328 58.200 -0.106 0.000 1.036 39 S CB 0.822 64.006 63.200 -0.027 0.000 1.014 39 S HN 0.570 8.757 8.310 -0.003 0.122 0.522 40 P HA 0.054 4.379 4.420 -0.158 0.000 0.234 40 P C -0.368 176.861 177.300 -0.119 0.000 1.167 40 P CA 1.458 64.445 63.100 -0.187 0.000 0.763 40 P CB 0.037 31.598 31.700 -0.231 0.000 0.835 41 S N -3.339 112.301 115.700 -0.101 0.000 2.503 41 S HA -0.044 4.391 4.470 -0.058 0.000 0.215 41 S C 0.795 175.369 174.600 -0.044 0.000 1.003 41 S CA -0.096 58.067 58.200 -0.061 0.000 0.910 41 S CB 0.795 63.968 63.200 -0.045 0.000 0.790 41 S HN -0.347 7.810 8.310 -0.117 0.084 0.514 42 G N 1.886 110.658 108.800 -0.046 0.000 2.145 42 G HA2 -0.304 3.634 3.960 -0.036 0.000 0.145 42 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.145 42 G C -1.695 173.194 174.900 -0.018 0.000 1.017 42 G CA -0.494 44.587 45.100 -0.032 0.000 0.682 42 G HN -0.492 7.606 8.290 -0.059 0.156 0.504 43 R N 0.456 120.949 120.500 -0.013 0.000 2.360 43 R HA 0.423 4.767 4.340 0.006 0.000 0.318 43 R C -2.061 174.252 176.300 0.020 0.000 0.950 43 R CA -1.085 55.019 56.100 0.007 0.000 0.837 43 R CB 1.912 32.223 30.300 0.018 0.000 1.165 43 R HN -0.395 7.861 8.270 -0.023 0.000 0.458 44 V N 7.752 127.681 119.914 0.025 0.000 2.604 44 V HA 0.869 5.252 4.120 0.050 -0.232 0.305 44 V C -0.888 175.250 176.094 0.073 0.000 1.043 44 V CA -3.122 59.205 62.300 0.045 0.000 0.888 44 V CB 3.177 35.018 31.823 0.029 0.000 0.995 44 V HN 0.369 8.570 8.190 0.018 0.000 0.429 45 T N 6.524 121.139 114.554 0.102 0.000 2.858 45 T HA 0.393 4.815 4.350 0.119 0.000 0.285 45 T C -2.300 172.506 174.700 0.176 0.000 1.052 45 T CA -2.041 60.131 62.100 0.120 0.000 1.009 45 T CB 2.552 71.470 68.868 0.084 0.000 1.241 45 T HN 0.511 8.702 8.240 0.092 0.105 0.542 46 E N 0.612 120.890 120.200 0.130 0.000 2.174 46 E HA 0.015 4.385 4.350 -0.185 -0.131 0.282 46 E C -0.881 175.685 176.600 -0.056 0.000 0.992 46 E CA -1.401 54.988 56.400 -0.019 0.000 0.803 46 E CB 1.237 30.942 29.700 0.009 0.000 1.090 46 E HN 0.107 8.533 8.360 0.109 0.000 0.396 47 A N 7.136 129.882 122.820 -0.124 0.000 2.286 47 A HA 0.097 4.452 4.320 0.057 0.000 0.286 47 A C -1.328 176.243 177.584 -0.022 0.000 1.097 47 A CA -0.661 51.372 52.037 -0.007 0.000 0.821 47 A CB 2.022 21.055 19.000 0.055 0.000 1.076 47 A HN 0.113 7.981 8.150 -0.280 0.115 0.490 48 E N 0.647 120.863 120.200 0.027 0.000 2.191 48 E HA 0.252 4.599 4.350 -0.004 0.000 0.278 48 E C -1.261 175.354 176.600 0.024 0.000 0.972 48 E CA -1.343 55.065 56.400 0.014 0.000 0.804 48 E CB 2.124 31.836 29.700 0.019 0.000 1.110 48 E HN 0.023 8.422 8.360 0.065 0.000 0.394 49 I N 6.199 126.780 120.570 0.019 0.000 2.337 49 I HA 0.105 4.450 4.170 0.051 -0.144 0.285 49 I C -0.521 175.624 176.117 0.047 0.000 1.041 49 I CA -0.810 60.514 61.300 0.041 0.000 1.199 49 I CB 0.117 38.137 38.000 0.034 0.000 1.370 49 I HN 0.402 8.617 8.210 0.009 0.000 0.470 50 V N 8.106 128.043 119.914 0.038 0.000 2.546 50 V HA 0.273 4.405 4.120 0.022 0.000 0.284 50 V C -1.472 174.638 176.094 0.026 0.000 1.050 50 V CA -3.455 58.858 62.300 0.022 0.000 0.981 50 V CB 0.824 32.647 31.823 0.000 0.000 0.990 50 V HN -0.039 8.171 8.190 0.033 0.000 0.474 51 P HA 0.085 4.510 4.420 0.009 0.000 0.268 51 P C -1.266 176.020 177.300 -0.023 0.000 1.282 51 P CA -0.186 62.916 63.100 0.003 0.000 0.880 51 P CB -0.304 31.399 31.700 0.005 0.000 0.971 52 M N 3.251 122.824 119.600 -0.046 0.000 2.287 52 M HA -0.062 4.391 4.480 -0.045 0.000 0.266 52 M C 0.392 176.656 176.300 -0.060 0.000 1.079 52 M CA 1.286 56.552 55.300 -0.057 0.000 1.146 52 M CB 0.649 33.205 32.600 -0.073 0.000 1.374 52 M HN -0.006 8.250 8.290 -0.056 0.000 0.435 53 G N -2.475 106.280 108.800 -0.075 0.000 2.492 53 G HA2 -0.028 3.902 3.960 -0.049 0.000 0.065 53 G HA3 -0.028 3.894 3.960 -0.063 0.000 0.065 53 G C -2.047 172.804 174.900 -0.081 0.000 0.956 53 G CA 0.092 45.153 45.100 -0.066 0.000 1.223 53 G HN -0.663 7.570 8.290 -0.096 0.000 0.511 54 K N 4.048 124.399 120.400 -0.083 0.000 2.316 54 K HA 0.049 4.327 4.320 -0.070 0.000 0.289 54 K C -0.483 176.038 176.600 -0.132 0.000 1.070 54 K CA -0.926 55.310 56.287 -0.084 0.000 0.928 54 K CB -0.478 31.985 32.500 -0.061 0.000 1.039 54 K HN 0.139 8.344 8.250 -0.075 0.000 0.480 55 N N -0.850 117.760 118.700 -0.150 0.000 2.693 55 N HA -0.442 4.157 4.740 -0.235 0.000 0.250 55 N C -1.231 174.011 175.510 -0.446 0.000 1.033 55 N CA 1.189 54.098 53.050 -0.236 0.000 0.747 55 N CB -1.427 36.991 38.487 -0.115 0.000 0.964 55 N HN 0.382 8.698 8.380 -0.106 0.000 0.540 56 S N -0.335 115.094 115.700 -0.452 0.000 2.456 56 S HA 0.657 5.096 4.470 -0.388 -0.202 0.316 56 S C -1.012 173.303 174.600 -0.475 0.000 1.089 56 S CA -0.107 57.848 58.200 -0.409 0.000 1.101 56 S CB 2.449 65.532 63.200 -0.196 0.000 0.995 56 S HN -0.665 7.424 8.310 -0.328 0.023 0.468 57 H N 5.562 124.611 119.070 -0.035 0.000 2.466 57 H HA 0.412 4.954 4.556 -0.022 0.000 0.338 57 H C -1.470 173.835 175.328 -0.039 0.000 1.091 57 H CA -1.247 54.784 56.048 -0.028 0.000 1.207 57 H CB 2.637 32.390 29.762 -0.015 0.000 1.466 57 H HN 0.833 8.951 8.280 -0.271 0.000 0.493 58 C N 5.200 124.541 119.300 0.067 0.000 2.258 58 C HA 0.319 4.951 4.460 -0.015 -0.182 0.321 58 C C -0.804 174.195 174.990 0.015 0.000 1.168 58 C CA -2.369 56.653 59.018 0.005 0.000 1.531 58 C CB 0.416 28.138 27.740 -0.029 0.000 2.095 58 C HN 0.064 8.342 8.230 0.080 0.000 0.449 59 V N 11.067 130.996 119.914 0.025 0.000 2.352 59 V HA 0.068 4.452 4.120 0.083 -0.214 0.253 59 V C -0.793 175.314 176.094 0.022 0.000 1.083 59 V CA 0.185 62.535 62.300 0.083 0.000 0.993 59 V CB -0.514 31.420 31.823 0.184 0.000 1.111 59 V HN -0.238 7.960 8.190 0.014 0.000 0.490 60 R N 9.764 130.260 120.500 -0.006 0.000 2.234 60 R HA 0.255 4.714 4.340 -0.273 -0.283 0.324 60 R C -1.565 174.747 176.300 0.019 0.000 1.054 60 R CA -0.406 55.631 56.100 -0.104 0.000 0.912 60 R CB 0.987 31.245 30.300 -0.069 0.000 1.030 60 R HN -0.422 7.861 8.270 0.021 0.000 0.455 61 F N 3.801 123.732 119.950 -0.033 0.000 2.678 61 F HA 0.426 4.948 4.527 -0.008 0.000 0.308 61 F C -3.254 172.531 175.800 -0.026 0.000 1.118 61 F CA -1.941 56.050 58.000 -0.015 0.000 0.959 61 F CB 2.399 41.405 39.000 0.011 0.000 1.305 61 F HN -0.051 7.859 8.300 -0.650 0.000 0.443 62 V N 3.095 123.170 119.914 0.269 0.000 2.304 62 V HA 0.217 4.376 4.120 0.065 0.000 0.269 62 V C -1.409 174.810 176.094 0.208 0.000 1.036 62 V CA -2.593 59.802 62.300 0.158 0.000 0.840 62 V CB 0.239 32.112 31.823 0.084 0.000 1.036 62 V HN 0.112 8.463 8.190 0.269 0.000 0.466 63 P HA -0.015 4.194 4.420 -0.352 0.000 0.282 63 P C -1.475 175.854 177.300 0.049 0.000 1.286 63 P CA -0.576 62.519 63.100 -0.007 0.000 0.777 63 P CB 0.961 32.769 31.700 0.180 0.000 1.184 64 Q N -3.295 116.594 119.800 0.147 0.000 2.418 64 Q HA 0.278 4.717 4.340 0.165 0.000 0.276 64 Q C -0.629 175.502 176.000 0.218 0.000 1.081 64 Q CA -2.185 53.766 55.803 0.247 0.000 0.864 64 Q CB 3.287 32.226 28.738 0.335 0.000 1.384 64 Q HN 0.182 8.506 8.270 0.091 0.000 0.467 65 E N -0.975 119.310 120.200 0.142 0.000 2.259 65 E HA -0.086 4.331 4.350 0.112 0.000 0.281 65 E C -0.157 176.499 176.600 0.093 0.000 1.037 65 E CA 0.181 56.645 56.400 0.106 0.000 0.854 65 E CB 0.035 29.777 29.700 0.071 0.000 1.051 65 E HN 0.306 8.740 8.360 0.122 0.000 0.409 66 M N -3.088 116.565 119.600 0.089 0.000 2.503 66 M HA -0.380 4.138 4.480 0.064 0.000 0.199 66 M C -1.002 175.322 176.300 0.039 0.000 0.466 66 M CA 0.416 55.752 55.300 0.060 0.000 0.510 66 M CB -3.082 29.540 32.600 0.037 0.000 1.858 66 M HN 0.446 8.795 8.290 0.098 0.000 0.799 67 G N -2.629 106.217 108.800 0.075 0.000 2.609 67 G HA2 0.308 4.204 3.960 -0.107 0.000 0.308 67 G HA3 0.308 4.223 3.960 -0.075 0.000 0.308 67 G C -2.611 172.220 174.900 -0.115 0.000 1.369 67 G CA -0.716 44.351 45.100 -0.054 0.000 0.958 67 G HN -0.661 7.704 8.290 0.157 0.019 0.499 68 V N 4.802 124.573 119.914 -0.239 0.000 2.385 68 V HA -0.044 4.128 4.120 -0.120 -0.124 0.269 68 V C -0.539 175.279 176.094 -0.460 0.000 1.043 68 V CA 0.141 62.299 62.300 -0.236 0.000 0.906 68 V CB 0.390 32.119 31.823 -0.156 0.000 0.995 68 V HN 0.230 8.288 8.190 -0.221 0.000 0.467 69 H N 8.537 127.277 119.070 -0.549 0.000 2.567 69 H HA 0.501 4.960 4.556 -0.322 -0.097 0.345 69 H C -0.329 174.627 175.328 -0.620 0.000 1.169 69 H CA -1.847 53.873 56.048 -0.546 0.000 1.227 69 H CB 2.597 32.037 29.762 -0.537 0.000 1.607 69 H HN -0.106 7.948 8.280 -0.377 0.000 0.534 70 T N 2.468 116.899 114.554 -0.205 0.000 2.812 70 T HA 0.259 4.670 4.350 -0.103 -0.123 0.282 70 T C -0.981 173.724 174.700 0.009 0.000 0.990 70 T CA -0.706 61.335 62.100 -0.100 0.000 0.960 70 T CB 0.842 69.666 68.868 -0.073 0.000 0.948 70 T HN 0.422 8.585 8.240 -0.128 0.000 0.438 71 V N 8.643 128.644 119.914 0.145 0.000 2.353 71 V HA 0.087 4.418 4.120 0.121 -0.138 0.264 71 V C -0.958 175.262 176.094 0.209 0.000 1.049 71 V CA 0.115 62.541 62.300 0.208 0.000 0.896 71 V CB -0.206 31.834 31.823 0.361 0.000 1.025 71 V HN 0.905 9.108 8.190 0.216 0.116 0.475 72 S N 8.434 124.245 115.700 0.185 0.000 2.399 72 S HA 0.195 4.778 4.470 0.188 0.000 0.301 72 S C -1.256 173.513 174.600 0.282 0.000 1.093 72 S CA -1.270 57.067 58.200 0.228 0.000 1.077 72 S CB 0.015 63.346 63.200 0.219 0.000 0.980 72 S HN 0.254 8.664 8.310 0.168 0.000 0.494 73 V N 9.715 129.808 119.914 0.298 0.000 2.326 73 V HA 0.620 5.126 4.120 0.227 -0.249 0.281 73 V C -1.149 175.089 176.094 0.240 0.000 1.015 73 V CA -1.106 61.353 62.300 0.266 0.000 0.823 73 V CB 1.245 33.256 31.823 0.313 0.000 1.009 73 V HN -0.254 8.107 8.190 0.284 0.000 0.436 74 K N 6.432 126.908 120.400 0.127 0.000 2.166 74 K HA 0.319 4.644 4.320 0.007 0.000 0.245 74 K C -2.417 174.258 176.600 0.124 0.000 0.967 74 K CA -1.562 54.732 56.287 0.011 0.000 0.863 74 K CB 4.019 36.407 32.500 -0.188 0.000 1.107 74 K HN -0.335 7.999 8.250 0.141 0.000 0.436 75 Y N 0.504 120.785 120.300 -0.032 0.000 2.332 75 Y HA 0.154 4.697 4.550 -0.012 0.000 0.325 75 Y C -0.368 175.520 175.900 -0.020 0.000 1.054 75 Y CA -0.528 57.565 58.100 -0.013 0.000 1.119 75 Y CB 2.739 41.205 38.460 0.010 0.000 1.168 75 Y HN 0.003 8.212 8.280 0.097 0.129 0.439 76 R N 7.386 127.540 120.500 -0.578 0.000 3.758 76 R HA -0.390 3.717 4.340 -0.388 0.000 0.299 76 R C -0.645 175.492 176.300 -0.272 0.000 1.182 76 R CA 1.153 56.934 56.100 -0.531 0.000 0.809 76 R CB -1.519 28.276 30.300 -0.842 0.000 1.249 76 R HN 1.079 9.121 8.270 -0.379 0.000 0.497 77 G N -4.597 104.092 108.800 -0.185 0.000 2.165 77 G HA2 -0.363 3.515 3.960 -0.135 0.000 0.226 77 G HA3 -0.363 3.523 3.960 -0.123 0.000 0.226 77 G C -1.416 173.412 174.900 -0.121 0.000 1.035 77 G CA -0.162 44.855 45.100 -0.138 0.000 0.744 77 G HN 0.160 8.309 8.290 -0.170 0.038 0.501 78 Q N -1.469 118.269 119.800 -0.103 0.000 2.296 78 Q HA 0.113 4.418 4.340 -0.059 0.000 0.254 78 Q C -1.029 174.983 176.000 0.020 0.000 0.936 78 Q CA -1.454 54.327 55.803 -0.037 0.000 0.834 78 Q CB 3.259 32.009 28.738 0.019 0.000 1.340 78 Q HN -0.819 7.358 8.270 -0.100 0.032 0.428 79 H N 5.232 124.326 119.070 0.039 0.000 3.092 79 H HA -0.213 4.514 4.556 0.045 -0.144 0.332 79 H C 0.810 176.169 175.328 0.051 0.000 1.029 79 H CA 2.122 58.189 56.048 0.031 0.000 1.376 79 H CB 0.180 29.930 29.762 -0.020 0.000 1.329 79 H HN 0.238 8.498 8.280 -0.033 0.000 0.598 80 V N 0.143 120.180 119.914 0.204 0.000 3.083 80 V HA 0.212 4.420 4.120 0.147 0.000 0.306 80 V C 0.505 176.651 176.094 0.088 0.000 1.077 80 V CA -0.790 61.599 62.300 0.150 0.000 1.073 80 V CB 0.481 32.406 31.823 0.170 0.000 1.081 80 V HN 0.099 8.432 8.190 0.238 0.000 0.474 81 T N 3.684 118.294 114.554 0.092 0.000 2.822 81 T HA -0.163 4.209 4.350 0.037 0.000 0.288 81 T C 0.867 175.610 174.700 0.072 0.000 0.991 81 T CA 2.539 64.680 62.100 0.069 0.000 1.176 81 T CB -0.190 68.727 68.868 0.081 0.000 0.951 81 T HN 0.176 8.474 8.240 0.097 0.000 0.526 82 G N 7.597 116.372 108.800 -0.041 0.000 2.527 82 G HA2 -0.286 3.641 3.960 -0.056 0.000 0.218 82 G HA3 -0.286 3.750 3.960 0.126 0.000 0.218 82 G C -0.605 173.887 174.900 -0.679 0.000 1.177 82 G CA 0.045 45.066 45.100 -0.130 0.000 0.695 82 G HN 0.239 8.501 8.290 -0.047 0.000 0.517 83 S N 4.449 119.521 115.700 -1.047 0.000 2.573 83 S HA 0.053 3.426 4.470 -1.970 -0.086 0.277 83 S C -1.336 172.891 174.600 -0.620 0.000 1.346 83 S CA -0.819 56.668 58.200 -1.188 0.000 1.034 83 S CB 0.458 63.334 63.200 -0.539 0.000 0.879 83 S HN -0.509 7.365 8.310 -0.590 0.083 0.528 84 P HA 0.084 4.396 4.420 -0.358 -0.107 0.272 84 P C -1.201 175.809 177.300 -0.483 0.000 1.230 84 P CA -0.226 62.610 63.100 -0.440 0.000 0.788 84 P CB 0.688 32.237 31.700 -0.251 0.000 0.949 85 F N 0.401 120.389 119.950 0.062 0.000 2.332 85 F HA 0.209 4.785 4.527 0.080 0.000 0.368 85 F C -0.678 175.212 175.800 0.150 0.000 1.110 85 F CA -0.796 57.270 58.000 0.110 0.000 1.087 85 F CB 0.708 39.797 39.000 0.149 0.000 1.235 85 F HN 0.213 8.579 8.300 0.110 0.000 0.470 86 Q N 5.691 125.625 119.800 0.223 0.000 2.243 86 Q HA 0.365 4.861 4.340 0.024 -0.142 0.252 86 Q C -0.815 175.319 176.000 0.224 0.000 0.909 86 Q CA -0.666 55.204 55.803 0.112 0.000 0.922 86 Q CB 2.482 31.226 28.738 0.011 0.000 1.215 86 Q HN 0.403 8.775 8.270 0.171 0.000 0.427 87 F N 3.820 123.844 119.950 0.122 0.000 2.591 87 F HA 0.456 5.048 4.527 0.107 0.000 0.309 87 F C -2.252 173.628 175.800 0.134 0.000 1.098 87 F CA -1.514 56.562 58.000 0.126 0.000 0.937 87 F CB 2.142 41.232 39.000 0.151 0.000 1.250 87 F HN 0.483 8.538 8.300 -0.408 0.000 0.447 88 T N 3.491 118.194 114.554 0.248 0.000 2.799 88 T HA 0.144 4.537 4.350 0.073 0.000 0.286 88 T C -0.868 174.001 174.700 0.281 0.000 0.973 88 T CA -0.538 61.663 62.100 0.168 0.000 1.035 88 T CB 0.874 69.804 68.868 0.102 0.000 0.932 88 T HN 0.185 8.590 8.240 0.274 0.000 0.469 89 V N 5.447 125.523 119.914 0.270 0.000 2.567 89 V HA -0.121 4.178 4.120 0.298 0.000 0.289 89 V C -0.850 175.341 176.094 0.162 0.000 1.049 89 V CA -0.418 62.043 62.300 0.269 0.000 0.969 89 V CB 0.680 32.687 31.823 0.307 0.000 0.995 89 V HN -0.271 8.049 8.190 0.217 0.000 0.471 90 G N 3.157 112.034 108.800 0.128 0.000 2.990 90 G HA2 0.537 4.545 3.960 0.081 0.000 0.208 90 G HA3 0.537 4.541 3.960 0.074 0.000 0.208 90 G C -2.815 172.128 174.900 0.071 0.000 1.334 90 G CA -1.960 43.192 45.100 0.086 0.000 1.024 90 G HN -0.343 8.027 8.290 0.134 0.000 0.574 91 P HA 0.125 4.571 4.420 0.042 0.000 0.271 91 P C -0.053 177.268 177.300 0.035 0.000 1.216 91 P CA -0.441 62.684 63.100 0.040 0.000 0.776 91 P CB 0.758 32.477 31.700 0.031 0.000 0.881 92 L N -2.592 118.650 121.223 0.031 0.000 2.191 92 L HA -0.144 4.209 4.340 0.022 0.000 0.212 92 L C 0.351 177.228 176.870 0.013 0.000 1.103 92 L CA 1.542 56.395 54.840 0.022 0.000 0.769 92 L CB -0.195 41.876 42.059 0.020 0.000 0.908 92 L HN 0.170 8.419 8.230 0.032 0.000 0.438 93 G N -2.602 106.207 108.800 0.014 0.000 2.784 93 G HA2 -0.163 3.804 3.960 0.011 0.000 0.686 93 G HA3 -0.163 3.801 3.960 0.006 0.000 0.686 93 G C -1.402 173.502 174.900 0.007 0.000 1.156 93 G CA -1.058 44.047 45.100 0.009 0.000 0.757 93 G HN -0.618 7.654 8.290 0.018 0.028 0.642 94 E N 3.066 123.269 120.200 0.006 0.000 1.814 94 E HA 0.048 4.401 4.350 0.006 0.000 0.264 94 E C 0.113 176.714 176.600 0.002 0.000 1.179 94 E CA -0.584 55.819 56.400 0.005 0.000 0.972 94 E CB -0.458 29.245 29.700 0.005 0.000 1.077 94 E HN 0.211 8.575 8.360 0.007 0.000 0.417 95 G N 2.684 111.485 108.800 0.001 0.000 2.448 95 G HA2 0.160 4.118 3.960 -0.002 0.000 0.285 95 G HA3 0.160 4.118 3.960 -0.002 0.000 0.285 95 G C -0.843 174.057 174.900 -0.001 0.000 1.176 95 G CA 0.008 45.108 45.100 -0.001 0.000 0.852 95 G HN -0.205 8.086 8.290 0.002 0.000 0.530 96 G N 0.337 109.136 108.800 -0.002 0.000 2.246 96 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.196 96 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.196 96 G C -1.000 173.898 174.900 -0.002 0.000 2.264 96 G CA -0.531 44.568 45.100 -0.001 0.000 1.089 96 G HN -0.030 8.258 8.290 -0.003 0.000 0.599 97 S N 1.312 117.010 115.700 -0.003 0.000 2.575 97 S HA 0.395 4.863 4.470 -0.002 0.000 0.278 97 S C -1.014 173.584 174.600 -0.003 0.000 1.139 97 S CA 0.425 58.623 58.200 -0.003 0.000 0.954 97 S CB 1.311 64.509 63.200 -0.004 0.000 1.054 97 S HN 0.109 8.417 8.310 -0.003 0.000 0.483 98 G N 2.901 111.700 108.800 -0.003 0.000 2.402 98 G HA2 0.022 3.980 3.960 -0.004 0.000 0.301 98 G HA3 0.022 3.981 3.960 -0.003 0.000 0.301 98 G C -2.953 171.946 174.900 -0.003 0.000 1.615 98 G CA -0.219 44.880 45.100 -0.003 0.000 0.889 98 G HN 0.078 8.366 8.290 -0.003 0.000 0.647 99 P HA 0.126 4.545 4.420 -0.002 0.000 0.275 99 P C -0.680 176.619 177.300 -0.002 0.000 1.270 99 P CA -0.957 62.142 63.100 -0.002 0.000 0.791 99 P CB 1.030 32.729 31.700 -0.003 0.000 1.089 100 S N -0.628 115.071 115.700 -0.002 0.000 2.592 100 S HA 0.143 4.612 4.470 -0.001 0.000 0.305 100 S C 0.162 174.762 174.600 -0.002 0.000 1.118 100 S CA -0.485 57.714 58.200 -0.001 0.000 1.075 100 S CB -0.431 62.768 63.200 -0.001 0.000 1.107 100 S HN -0.077 8.232 8.310 -0.002 0.000 0.503 101 S N 6.156 121.855 115.700 -0.002 0.000 2.370 101 S HA 0.036 4.505 4.470 -0.002 0.000 0.214 101 S C 0.400 174.999 174.600 -0.002 0.000 1.033 101 S CA 0.491 58.690 58.200 -0.002 0.000 0.941 101 S CB 0.565 63.764 63.200 -0.002 0.000 0.886 101 S HN 0.506 8.815 8.310 -0.002 0.000 0.521 102 G N 0.000 108.799 108.800 -0.002 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 8.289 8.290 -0.002 0.000 0.925