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 1j5k_1_A DATA FIRST_RESID 10 DATA SEQUENCE GGPIITTQVT IPKDLAGSII GKGGQRIKQI RHESGASIKI DEPLEGSEDR DATA SEQUENCE IITITGTQDQ IQNAQYLLQN SVKQYS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.000 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 10 G C 0.000 174.899 174.900 -0.002 0.000 0.000 10 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 11 G N -0.889 107.910 108.800 -0.002 0.000 2.537 11 G HA2 0.134 4.093 3.960 -0.002 0.000 0.323 11 G HA3 0.134 4.093 3.960 -0.002 0.000 0.323 11 G C -2.377 172.522 174.900 -0.002 0.000 1.207 11 G CA -0.990 44.109 45.100 -0.002 0.000 0.976 11 G HN 0.003 8.292 8.290 -0.002 0.000 0.487 12 P HA -0.074 4.345 4.420 -0.002 0.000 0.266 12 P C -1.105 176.194 177.300 -0.002 0.000 1.193 12 P CA -0.578 62.521 63.100 -0.002 0.000 0.770 12 P CB 0.665 32.364 31.700 -0.001 0.000 0.836 13 I N 1.221 121.790 120.570 -0.002 0.000 2.328 13 I HA 0.142 4.310 4.170 -0.003 0.000 0.287 13 I C 0.150 176.266 176.117 -0.002 0.000 1.012 13 I CA -1.756 59.543 61.300 -0.003 0.000 1.195 13 I CB -0.831 37.167 38.000 -0.003 0.000 1.350 13 I HN -0.037 8.172 8.210 -0.002 0.000 0.464 14 I N 4.278 124.847 120.570 -0.002 0.000 2.846 14 I HA 0.525 4.694 4.170 -0.002 0.000 0.307 14 I C -1.621 174.495 176.117 -0.002 0.000 1.053 14 I CA -1.799 59.500 61.300 -0.002 0.000 1.050 14 I CB 3.321 41.321 38.000 -0.000 0.000 1.239 14 I HN -0.269 7.940 8.210 -0.002 0.000 0.439 15 T N 3.969 118.522 114.554 -0.002 0.000 2.823 15 T HA 0.481 4.957 4.350 -0.004 -0.128 0.279 15 T C -0.706 173.992 174.700 -0.002 0.000 0.998 15 T CA -1.379 60.719 62.100 -0.003 0.000 0.994 15 T CB 1.138 70.003 68.868 -0.004 0.000 0.960 15 T HN 0.111 8.350 8.240 -0.002 0.000 0.448 16 T N 5.726 120.278 114.554 -0.003 0.000 2.903 16 T HA 0.393 4.742 4.350 -0.002 0.000 0.299 16 T C -2.246 172.451 174.700 -0.004 0.000 1.093 16 T CA -0.902 61.197 62.100 -0.002 0.000 1.002 16 T CB 2.587 71.456 68.868 0.001 0.000 1.127 16 T HN 0.414 8.651 8.240 -0.004 0.000 0.488 17 Q N 1.974 121.771 119.800 -0.004 0.000 2.356 17 Q HA 0.794 5.277 4.340 -0.007 -0.147 0.270 17 Q C -0.825 175.170 176.000 -0.007 0.000 1.058 17 Q CA -1.219 54.581 55.803 -0.006 0.000 0.802 17 Q CB 4.025 32.759 28.738 -0.007 0.000 1.303 17 Q HN 0.176 8.444 8.270 -0.003 0.000 0.444 18 V N 4.360 124.269 119.914 -0.010 0.000 2.925 18 V HA 0.412 4.526 4.120 -0.010 0.000 0.311 18 V C -1.626 174.459 176.094 -0.016 0.000 1.104 18 V CA -1.595 60.698 62.300 -0.012 0.000 0.954 18 V CB 3.322 35.138 31.823 -0.012 0.000 1.022 18 V HN 1.213 9.285 8.190 -0.011 0.112 0.427 19 T N 0.661 115.204 114.554 -0.018 0.000 2.829 19 T HA 0.859 5.380 4.350 -0.023 -0.185 0.280 19 T C -0.772 173.911 174.700 -0.029 0.000 0.999 19 T CA -2.334 59.752 62.100 -0.022 0.000 0.983 19 T CB 1.617 70.473 68.868 -0.019 0.000 0.968 19 T HN -0.034 8.197 8.240 -0.016 0.000 0.446 20 I N -2.591 117.957 120.570 -0.036 0.000 2.608 20 I HA 0.620 4.763 4.170 -0.045 0.000 0.295 20 I C -2.490 173.591 176.117 -0.059 0.000 1.049 20 I CA -3.872 57.399 61.300 -0.048 0.000 1.063 20 I CB 1.968 39.934 38.000 -0.056 0.000 1.248 20 I HN -0.005 8.184 8.210 -0.036 0.000 0.424 21 P HA 0.014 4.850 4.420 -0.059 -0.451 0.262 21 P C 0.736 177.973 177.300 -0.106 0.000 1.182 21 P CA -0.671 62.382 63.100 -0.078 0.000 0.761 21 P CB 0.091 31.740 31.700 -0.086 0.000 0.795 22 K N 5.541 125.889 120.400 -0.086 0.000 2.063 22 K HA -0.460 3.810 4.320 -0.083 0.000 0.208 22 K C 1.845 178.361 176.600 -0.141 0.000 1.048 22 K CA 3.859 60.091 56.287 -0.091 0.000 0.928 22 K CB -0.107 32.357 32.500 -0.061 0.000 0.713 22 K HN 0.377 8.441 8.250 -0.066 0.147 0.442 23 D N -2.727 117.573 120.400 -0.166 0.000 2.322 23 D HA -0.193 4.343 4.640 -0.175 0.000 0.210 23 D C 1.092 177.064 176.300 -0.547 0.000 0.983 23 D CA 2.276 56.117 54.000 -0.266 0.000 0.902 23 D CB -0.717 39.953 40.800 -0.217 0.000 0.905 23 D HN 0.327 8.614 8.370 -0.127 0.007 0.483 24 L N -4.127 116.833 121.223 -0.438 0.000 2.638 24 L HA 0.243 4.138 4.340 -0.741 0.000 0.232 24 L C 0.891 177.626 176.870 -0.225 0.000 1.099 24 L CA -0.225 54.339 54.840 -0.460 0.000 0.883 24 L CB 0.122 41.988 42.059 -0.321 0.000 1.136 24 L HN -0.215 7.637 8.230 -0.288 0.206 0.492 25 A N 1.863 124.585 122.820 -0.163 0.000 1.903 25 A HA -0.388 3.885 4.320 -0.078 0.000 0.219 25 A C 1.443 178.986 177.584 -0.068 0.000 1.191 25 A CA 3.565 55.547 52.037 -0.092 0.000 0.638 25 A CB -0.971 17.987 19.000 -0.071 0.000 0.823 25 A HN 0.737 8.625 8.150 -0.174 0.158 0.451 26 G N -3.802 104.957 108.800 -0.067 0.000 2.422 26 G HA2 -0.364 3.588 3.960 -0.014 0.000 0.218 26 G HA3 -0.364 3.591 3.960 -0.009 0.000 0.218 26 G C 1.322 176.218 174.900 -0.006 0.000 1.140 26 G CA 1.865 46.951 45.100 -0.023 0.000 0.775 26 G HN 0.407 8.642 8.290 -0.093 0.000 0.545 27 S N 1.301 116.985 115.700 -0.027 0.000 2.387 27 S HA -0.194 4.323 4.470 0.079 0.000 0.226 27 S C 1.215 175.820 174.600 0.008 0.000 1.026 27 S CA 2.531 60.750 58.200 0.031 0.000 0.972 27 S CB -0.564 62.671 63.200 0.058 0.000 0.814 27 S HN -0.207 7.927 8.310 -0.100 0.116 0.477 28 I N 0.466 121.020 120.570 -0.027 0.000 2.585 28 I HA -0.264 3.900 4.170 -0.009 0.000 0.254 28 I C 1.695 177.806 176.117 -0.010 0.000 1.129 28 I CA 2.508 63.797 61.300 -0.020 0.000 1.455 28 I CB 0.543 38.520 38.000 -0.037 0.000 1.111 28 I HN -0.089 7.981 8.210 -0.058 0.105 0.433 29 I N -2.902 117.659 120.570 -0.014 0.000 2.286 29 I HA -0.343 3.825 4.170 -0.003 0.000 0.245 29 I C 0.257 176.378 176.117 0.006 0.000 1.104 29 I CA 2.047 63.344 61.300 -0.005 0.000 1.397 29 I CB 0.552 38.546 38.000 -0.010 0.000 1.072 29 I HN -0.082 8.006 8.210 -0.025 0.107 0.417 30 G N -3.312 105.493 108.800 0.009 0.000 2.795 30 G HA2 -0.403 3.624 3.960 0.022 0.000 0.664 30 G HA3 -0.403 3.569 3.960 0.019 0.000 0.664 30 G C -1.563 173.346 174.900 0.015 0.000 1.381 30 G CA -0.930 44.180 45.100 0.017 0.000 0.853 30 G HN -0.589 7.586 8.290 0.004 0.117 0.545 31 K N 1.734 122.144 120.400 0.017 0.000 2.218 31 K HA 0.078 4.406 4.320 0.013 0.000 0.276 31 K C 1.467 178.076 176.600 0.014 0.000 1.022 31 K CA -0.535 55.761 56.287 0.015 0.000 0.946 31 K CB 0.272 32.781 32.500 0.015 0.000 1.000 31 K HN 0.249 8.511 8.250 0.020 0.000 0.468 32 G N 3.842 112.650 108.800 0.013 0.000 2.205 32 G HA2 -0.372 3.596 3.960 0.012 0.000 0.269 32 G HA3 -0.372 3.596 3.960 0.013 0.000 0.269 32 G C -0.217 174.693 174.900 0.018 0.000 0.977 32 G CA 0.529 45.637 45.100 0.014 0.000 0.652 32 G HN 0.808 9.105 8.290 0.011 0.000 0.539 33 G N -2.250 106.561 108.800 0.018 0.000 2.176 33 G HA2 -0.522 3.606 3.960 0.019 0.000 0.253 33 G HA3 -0.522 3.453 3.960 0.025 0.000 0.253 33 G C 0.516 175.436 174.900 0.033 0.000 0.979 33 G CA 0.450 45.564 45.100 0.023 0.000 0.641 33 G HN -0.609 7.567 8.290 0.016 0.124 0.530 34 Q N 1.075 120.892 119.800 0.029 0.000 2.308 34 Q HA -0.480 3.883 4.340 0.039 0.000 0.209 34 Q C 2.047 178.070 176.000 0.039 0.000 0.985 34 Q CA 3.396 59.218 55.803 0.033 0.000 0.881 34 Q CB -0.226 28.525 28.738 0.022 0.000 0.917 34 Q HN -0.098 8.125 8.270 0.023 0.061 0.443 35 R N -0.574 119.945 120.500 0.033 0.000 2.052 35 R HA -0.136 4.224 4.340 0.034 0.000 0.224 35 R C 1.767 178.088 176.300 0.035 0.000 1.149 35 R CA 2.442 58.561 56.100 0.032 0.000 0.962 35 R CB -0.210 30.103 30.300 0.022 0.000 0.856 35 R HN -0.655 7.583 8.270 0.028 0.048 0.433 36 I N -0.102 120.484 120.570 0.027 0.000 2.454 36 I HA -0.407 3.772 4.170 0.014 0.000 0.254 36 I C 1.075 177.211 176.117 0.033 0.000 1.156 36 I CA 3.166 64.478 61.300 0.020 0.000 1.433 36 I CB -0.157 37.848 38.000 0.008 0.000 1.082 36 I HN -0.599 7.624 8.210 0.022 0.000 0.432 37 K N 0.072 120.510 120.400 0.064 0.000 1.995 37 K HA -0.420 3.949 4.320 0.080 0.000 0.207 37 K C 1.646 178.382 176.600 0.227 0.000 1.041 37 K CA 3.546 59.912 56.287 0.133 0.000 0.942 37 K CB -0.050 32.542 32.500 0.153 0.000 0.731 37 K HN 0.527 8.677 8.250 0.058 0.135 0.439 38 Q N -0.612 119.294 119.800 0.177 0.000 2.197 38 Q HA -0.333 4.142 4.340 0.224 0.000 0.207 38 Q C 2.367 178.445 176.000 0.131 0.000 0.984 38 Q CA 3.117 59.019 55.803 0.164 0.000 0.869 38 Q CB -0.349 28.438 28.738 0.081 0.000 0.906 38 Q HN -0.740 7.602 8.270 0.120 0.000 0.426 39 I N -1.125 119.493 120.570 0.080 0.000 2.179 39 I HA -0.427 3.776 4.170 0.056 0.000 0.242 39 I C 1.948 178.079 176.117 0.023 0.000 1.088 39 I CA 4.322 65.651 61.300 0.049 0.000 1.357 39 I CB -0.149 37.870 38.000 0.030 0.000 1.051 39 I HN -0.080 8.153 8.210 0.073 0.021 0.409 40 R N -3.801 116.685 120.500 -0.023 0.000 2.280 40 R HA -0.310 3.981 4.340 -0.081 0.000 0.207 40 R C 1.378 177.552 176.300 -0.210 0.000 1.043 40 R CA 2.541 58.566 56.100 -0.125 0.000 1.006 40 R CB -0.504 29.677 30.300 -0.199 0.000 0.885 40 R HN -0.410 7.780 8.270 -0.007 0.076 0.467 41 H N -1.126 117.950 119.070 0.011 0.000 2.439 41 H HA 0.023 4.584 4.556 0.008 0.000 0.299 41 H C 1.379 176.713 175.328 0.011 0.000 1.033 41 H CA 2.369 58.422 56.048 0.010 0.000 1.348 41 H CB 0.738 30.505 29.762 0.009 0.000 1.449 41 H HN -0.570 7.567 8.280 0.095 0.200 0.544 42 E N -1.676 118.606 120.200 0.137 0.000 2.150 42 E HA -0.176 4.221 4.350 0.078 0.000 0.193 42 E C 1.399 178.029 176.600 0.051 0.000 0.985 42 E CA 1.894 58.342 56.400 0.081 0.000 0.814 42 E CB 0.575 30.317 29.700 0.070 0.000 0.752 42 E HN 0.006 8.346 8.360 0.149 0.110 0.466 43 S N -3.052 112.670 115.700 0.037 0.000 2.475 43 S HA 0.015 4.499 4.470 0.023 0.000 0.224 43 S C 0.630 175.231 174.600 0.002 0.000 1.042 43 S CA 0.245 58.456 58.200 0.020 0.000 0.935 43 S CB 1.448 64.659 63.200 0.020 0.000 0.801 43 S HN -0.292 8.023 8.310 0.037 0.017 0.509 44 G N 0.944 109.733 108.800 -0.018 0.000 2.143 44 G HA2 -0.343 3.689 3.960 -0.071 0.000 0.248 44 G HA3 -0.343 3.607 3.960 -0.017 0.000 0.248 44 G C -1.125 173.747 174.900 -0.048 0.000 0.991 44 G CA 0.239 45.315 45.100 -0.040 0.000 0.689 44 G HN -0.398 7.761 8.290 -0.023 0.118 0.522 45 A N -1.487 121.305 122.820 -0.047 0.000 2.257 45 A HA 0.188 4.658 4.320 -0.030 -0.168 0.289 45 A C -1.103 176.447 177.584 -0.057 0.000 1.095 45 A CA -1.104 50.910 52.037 -0.038 0.000 0.836 45 A CB 1.737 20.724 19.000 -0.020 0.000 1.111 45 A HN -0.324 7.764 8.150 -0.045 0.034 0.497 46 S N -0.877 114.797 115.700 -0.042 0.000 2.549 46 S HA 0.331 4.764 4.470 -0.062 0.000 0.297 46 S C -1.380 173.200 174.600 -0.033 0.000 1.115 46 S CA -1.083 57.090 58.200 -0.045 0.000 1.059 46 S CB 1.576 64.756 63.200 -0.034 0.000 1.046 46 S HN -0.113 8.179 8.310 -0.030 0.000 0.506 47 I N 1.479 122.029 120.570 -0.034 0.000 2.571 47 I HA 0.470 4.802 4.170 -0.020 -0.175 0.289 47 I C -1.320 174.784 176.117 -0.020 0.000 1.115 47 I CA -0.698 60.588 61.300 -0.024 0.000 1.045 47 I CB 3.914 41.900 38.000 -0.023 0.000 1.238 47 I HN 0.311 8.497 8.210 -0.040 0.000 0.424 48 K N 7.215 127.605 120.400 -0.016 0.000 2.345 48 K HA 0.472 4.784 4.320 -0.013 0.000 0.255 48 K C -2.192 174.400 176.600 -0.013 0.000 0.934 48 K CA -1.560 54.719 56.287 -0.013 0.000 0.801 48 K CB 3.578 36.071 32.500 -0.012 0.000 1.137 48 K HN 0.795 9.035 8.250 -0.015 0.000 0.424 49 I N 6.443 127.006 120.570 -0.012 0.000 2.389 49 I HA 0.456 4.791 4.170 -0.013 -0.173 0.288 49 I C -0.525 175.585 176.117 -0.011 0.000 0.999 49 I CA -1.415 59.878 61.300 -0.012 0.000 1.129 49 I CB 1.997 39.989 38.000 -0.013 0.000 1.288 49 I HN 0.356 8.559 8.210 -0.011 0.000 0.444 50 D N 8.065 128.458 120.400 -0.011 0.000 2.362 50 D HA -0.161 4.474 4.640 -0.009 0.000 0.238 50 D C -0.225 176.069 176.300 -0.010 0.000 1.212 50 D CA 0.334 54.328 54.000 -0.010 0.000 0.902 50 D CB 1.005 41.799 40.800 -0.010 0.000 1.180 50 D HN -0.194 8.168 8.370 -0.012 0.000 0.445 51 E N 0.255 120.449 120.200 -0.009 0.000 2.481 51 E HA -0.145 4.200 4.350 -0.008 0.000 0.263 51 E C -1.604 174.990 176.600 -0.010 0.000 0.992 51 E CA -0.570 55.825 56.400 -0.008 0.000 0.938 51 E CB -0.202 29.494 29.700 -0.007 0.000 0.933 51 E HN 0.059 8.415 8.360 -0.008 0.000 0.453 52 P HA -0.175 4.235 4.420 -0.016 0.000 0.263 52 P C -1.134 176.158 177.300 -0.013 0.000 1.175 52 P CA 0.357 63.449 63.100 -0.014 0.000 0.761 52 P CB 0.365 32.057 31.700 -0.014 0.000 0.794 53 L N 2.908 124.123 121.223 -0.014 0.000 2.326 53 L HA 0.173 4.506 4.340 -0.011 0.000 0.278 53 L C 0.399 177.262 176.870 -0.012 0.000 1.092 53 L CA -0.196 54.637 54.840 -0.013 0.000 0.810 53 L CB 0.033 42.084 42.059 -0.014 0.000 1.153 53 L HN 0.249 8.468 8.230 -0.017 0.000 0.439 54 E N 3.277 123.471 120.200 -0.010 0.000 2.191 54 E HA 0.099 4.443 4.350 -0.010 0.000 0.274 54 E C 0.713 177.308 176.600 -0.008 0.000 0.948 54 E CA -0.109 56.286 56.400 -0.009 0.000 0.802 54 E CB 0.817 30.512 29.700 -0.007 0.000 1.137 54 E HN 0.268 8.623 8.360 -0.009 0.000 0.397 55 G N 2.859 111.654 108.800 -0.008 0.000 2.179 55 G HA2 -0.406 3.551 3.960 -0.006 0.000 0.260 55 G HA3 -0.406 3.551 3.960 -0.006 0.000 0.260 55 G C -0.682 174.213 174.900 -0.008 0.000 0.977 55 G CA -0.099 44.997 45.100 -0.007 0.000 0.641 55 G HN 0.520 8.806 8.290 -0.008 0.000 0.533 56 S N -0.973 114.721 115.700 -0.011 0.000 2.549 56 S HA 0.212 4.675 4.470 -0.011 0.000 0.280 56 S C -1.416 173.174 174.600 -0.017 0.000 1.109 56 S CA -1.328 56.865 58.200 -0.013 0.000 0.905 56 S CB 1.169 64.362 63.200 -0.013 0.000 1.081 56 S HN -0.637 7.595 8.310 -0.011 0.072 0.477 57 E N 1.823 122.012 120.200 -0.019 0.000 2.542 57 E HA 0.093 4.427 4.350 -0.028 0.000 0.224 57 E C -1.953 174.627 176.600 -0.033 0.000 1.110 57 E CA -0.430 55.954 56.400 -0.026 0.000 1.350 57 E CB 0.417 30.103 29.700 -0.023 0.000 1.302 57 E HN 0.254 8.604 8.360 -0.016 0.000 0.435 58 D N -1.299 119.083 120.400 -0.030 0.000 2.947 58 D HA 0.544 5.355 4.640 -0.041 -0.195 0.224 58 D C -1.065 175.217 176.300 -0.030 0.000 1.230 58 D CA -0.611 53.369 54.000 -0.032 0.000 0.871 58 D CB 3.593 44.377 40.800 -0.026 0.000 1.671 58 D HN -0.398 7.865 8.370 -0.025 0.092 0.507 59 R N 0.724 121.204 120.500 -0.033 0.000 2.720 59 R HA 0.333 4.659 4.340 -0.024 0.000 0.272 59 R C -1.601 174.685 176.300 -0.024 0.000 0.991 59 R CA -1.788 54.295 56.100 -0.028 0.000 1.010 59 R CB 3.723 34.003 30.300 -0.032 0.000 1.141 59 R HN 0.354 8.600 8.270 -0.039 0.000 0.494 60 I N 0.668 121.226 120.570 -0.020 0.000 2.339 60 I HA 0.130 4.289 4.170 -0.018 0.000 0.290 60 I C -1.171 174.936 176.117 -0.017 0.000 0.994 60 I CA -0.395 60.895 61.300 -0.017 0.000 1.191 60 I CB 0.923 38.915 38.000 -0.014 0.000 1.343 60 I HN 0.343 8.542 8.210 -0.019 0.000 0.458 61 I N 8.245 128.805 120.570 -0.017 0.000 2.404 61 I HA 0.372 4.637 4.170 -0.016 -0.105 0.293 61 I C -1.156 174.953 176.117 -0.013 0.000 0.992 61 I CA -1.112 60.179 61.300 -0.016 0.000 1.149 61 I CB 2.719 40.709 38.000 -0.018 0.000 1.315 61 I HN 1.145 9.239 8.210 -0.017 0.106 0.446 62 T N 9.661 124.208 114.554 -0.012 0.000 2.779 62 T HA 0.516 4.978 4.350 -0.009 -0.118 0.280 62 T C -0.944 173.749 174.700 -0.011 0.000 0.987 62 T CA -0.158 61.936 62.100 -0.010 0.000 0.966 62 T CB 1.188 70.050 68.868 -0.010 0.000 0.933 62 T HN 1.045 9.167 8.240 -0.013 0.110 0.442 63 I N 7.466 128.031 120.570 -0.009 0.000 2.460 63 I HA 0.558 4.879 4.170 -0.012 -0.158 0.298 63 I C -1.063 175.049 176.117 -0.009 0.000 0.989 63 I CA -1.435 59.859 61.300 -0.009 0.000 1.173 63 I CB 2.763 40.760 38.000 -0.005 0.000 1.338 63 I HN 0.969 9.175 8.210 -0.007 0.000 0.456 64 T N 6.866 121.414 114.554 -0.011 0.000 3.143 64 T HA 0.506 4.852 4.350 -0.007 0.000 0.312 64 T C -0.983 173.710 174.700 -0.012 0.000 0.986 64 T CA -0.447 61.647 62.100 -0.010 0.000 1.024 64 T CB 2.250 71.112 68.868 -0.011 0.000 1.030 64 T HN 0.021 8.252 8.240 -0.014 0.000 0.448 65 G N 4.440 113.235 108.800 -0.009 0.000 2.321 65 G HA2 0.219 4.173 3.960 -0.010 0.000 0.296 65 G HA3 0.219 4.286 3.960 -0.011 -0.113 0.296 65 G C -2.381 172.516 174.900 -0.005 0.000 1.287 65 G CA 0.681 45.775 45.100 -0.009 0.000 0.846 65 G HN -0.429 7.857 8.290 -0.006 0.000 0.508 66 T N -1.919 112.632 114.554 -0.005 0.000 2.860 66 T HA 0.235 4.828 4.350 -0.002 -0.245 0.299 66 T C 1.387 176.087 174.700 -0.001 0.000 1.045 66 T CA -0.836 61.263 62.100 -0.003 0.000 1.071 66 T CB 2.631 71.497 68.868 -0.003 0.000 0.985 66 T HN -0.366 8.084 8.240 -0.006 -0.213 0.537 67 Q N 2.613 122.413 119.800 0.000 0.000 2.112 67 Q HA -0.500 3.843 4.340 0.004 0.000 0.206 67 Q C 1.625 177.627 176.000 0.004 0.000 0.987 67 Q CA 4.700 60.505 55.803 0.003 0.000 0.858 67 Q CB -0.106 28.633 28.738 0.002 0.000 0.905 67 Q HN 0.442 8.712 8.270 -0.000 0.000 0.420 68 D N -2.389 118.011 120.400 0.001 0.000 2.104 68 D HA -0.342 4.298 4.640 -0.001 0.000 0.194 68 D C 2.566 178.869 176.300 0.005 0.000 0.994 68 D CA 3.775 57.776 54.000 0.000 0.000 0.830 68 D CB -0.643 40.156 40.800 -0.002 0.000 0.959 68 D HN 0.211 8.576 8.370 -0.000 0.004 0.452 69 Q N -0.674 119.128 119.800 0.003 0.000 2.050 69 Q HA -0.271 4.073 4.340 0.005 0.000 0.202 69 Q C 2.966 178.972 176.000 0.010 0.000 0.980 69 Q CA 3.051 58.857 55.803 0.004 0.000 0.840 69 Q CB 0.330 29.065 28.738 -0.004 0.000 0.898 69 Q HN -0.809 7.385 8.270 0.001 0.076 0.424 70 I N 0.161 120.736 120.570 0.009 0.000 2.252 70 I HA -0.555 3.622 4.170 0.012 0.000 0.245 70 I C 1.797 177.930 176.117 0.028 0.000 1.102 70 I CA 4.595 65.904 61.300 0.014 0.000 1.385 70 I CB -0.266 37.740 38.000 0.010 0.000 1.064 70 I HN 0.240 8.453 8.210 0.005 0.000 0.414 71 Q N 0.814 120.629 119.800 0.026 0.000 2.002 71 Q HA -0.485 3.883 4.340 0.047 0.000 0.204 71 Q C 2.216 178.251 176.000 0.059 0.000 0.988 71 Q CA 4.047 59.872 55.803 0.037 0.000 0.843 71 Q CB -0.181 28.567 28.738 0.017 0.000 0.908 71 Q HN 0.853 9.006 8.270 0.017 0.127 0.420 72 N N -0.601 118.123 118.700 0.040 0.000 2.166 72 N HA -0.311 4.462 4.740 0.055 0.000 0.186 72 N C 2.343 177.906 175.510 0.089 0.000 1.019 72 N CA 2.771 55.854 53.050 0.056 0.000 0.856 72 N CB -0.367 38.138 38.487 0.029 0.000 0.993 72 N HN 0.391 8.665 8.380 0.024 0.120 0.426 73 A N 0.737 123.592 122.820 0.060 0.000 1.872 73 A HA -0.294 4.056 4.320 0.050 0.000 0.214 73 A C 1.777 179.395 177.584 0.058 0.000 1.187 73 A CA 3.003 55.070 52.037 0.049 0.000 0.614 73 A CB -0.465 18.548 19.000 0.022 0.000 0.826 73 A HN 0.404 8.384 8.150 0.042 0.196 0.442 74 Q N -1.158 118.677 119.800 0.060 0.000 2.096 74 Q HA -0.410 3.942 4.340 0.021 0.000 0.204 74 Q C 2.192 178.232 176.000 0.066 0.000 0.982 74 Q CA 3.298 59.131 55.803 0.049 0.000 0.850 74 Q CB 0.097 28.864 28.738 0.049 0.000 0.901 74 Q HN 0.472 8.651 8.270 0.055 0.123 0.422 75 Y N 0.559 120.860 120.300 0.001 0.000 2.207 75 Y HA -0.413 4.140 4.550 0.004 0.000 0.287 75 Y C 1.694 177.597 175.900 0.006 0.000 1.156 75 Y CA 3.740 61.842 58.100 0.004 0.000 1.182 75 Y CB 0.070 38.532 38.460 0.004 0.000 0.979 75 Y HN -0.442 7.973 8.280 0.225 0.000 0.521 76 L N -2.168 119.113 121.223 0.096 0.000 2.093 76 L HA -0.431 3.914 4.340 0.008 0.000 0.208 76 L C 1.994 178.831 176.870 -0.056 0.000 1.085 76 L CA 2.939 57.792 54.840 0.022 0.000 0.755 76 L CB -0.354 41.748 42.059 0.072 0.000 0.904 76 L HN -0.715 7.531 8.230 0.175 0.089 0.435 77 L N -1.659 119.538 121.223 -0.043 0.000 1.994 77 L HA -0.513 3.805 4.340 -0.036 0.000 0.208 77 L C 2.200 179.018 176.870 -0.087 0.000 1.071 77 L CA 3.271 58.081 54.840 -0.050 0.000 0.745 77 L CB -0.748 41.291 42.059 -0.033 0.000 0.892 77 L HN -0.202 7.933 8.230 -0.013 0.087 0.431 78 Q N -1.438 118.285 119.800 -0.129 0.000 2.124 78 Q HA -0.439 3.842 4.340 -0.098 0.000 0.202 78 Q C 2.604 178.491 176.000 -0.188 0.000 0.977 78 Q CA 3.153 58.866 55.803 -0.150 0.000 0.850 78 Q CB -0.159 28.474 28.738 -0.175 0.000 0.901 78 Q HN -0.308 7.887 8.270 -0.124 0.000 0.429 79 N N -1.013 117.513 118.700 -0.290 0.000 2.104 79 N HA -0.280 4.309 4.740 -0.251 0.000 0.190 79 N C 2.680 178.128 175.510 -0.104 0.000 1.024 79 N CA 2.600 55.504 53.050 -0.244 0.000 0.853 79 N CB -0.182 38.140 38.487 -0.275 0.000 1.008 79 N HN -0.429 7.722 8.380 -0.367 0.008 0.424 80 S N 1.509 117.165 115.700 -0.074 0.000 2.359 80 S HA -0.361 4.104 4.470 -0.008 0.000 0.224 80 S C 1.806 176.407 174.600 0.000 0.000 1.035 80 S CA 3.549 61.735 58.200 -0.022 0.000 1.018 80 S CB 0.048 63.239 63.200 -0.016 0.000 0.876 80 S HN -0.478 7.772 8.310 -0.092 0.004 0.448 81 V N 1.130 121.034 119.914 -0.017 0.000 2.944 81 V HA -0.495 3.645 4.120 0.034 0.000 0.265 81 V C 0.514 176.634 176.094 0.042 0.000 1.125 81 V CA 3.533 65.841 62.300 0.013 0.000 1.145 81 V CB -0.582 31.230 31.823 -0.019 0.000 0.725 81 V HN -0.599 7.564 8.190 -0.045 0.000 0.510 82 K N -0.523 119.882 120.400 0.009 0.000 2.076 82 K HA -0.248 4.079 4.320 0.011 0.000 0.204 82 K C 1.821 178.437 176.600 0.027 0.000 1.051 82 K CA 2.495 58.787 56.287 0.009 0.000 0.949 82 K CB -0.078 32.410 32.500 -0.021 0.000 0.726 82 K HN -0.275 7.742 8.250 -0.017 0.223 0.443 83 Q N -2.615 117.206 119.800 0.036 0.000 2.123 83 Q HA -0.246 4.098 4.340 0.007 0.000 0.199 83 Q C 1.843 177.868 176.000 0.041 0.000 0.966 83 Q CA 2.378 58.199 55.803 0.030 0.000 0.845 83 Q CB 0.251 29.009 28.738 0.032 0.000 0.907 83 Q HN -0.375 7.822 8.270 0.031 0.092 0.439 84 Y N 0.036 120.326 120.300 -0.016 0.000 2.165 84 Y HA -0.278 4.266 4.550 -0.010 0.000 0.286 84 Y C -0.046 175.847 175.900 -0.012 0.000 1.155 84 Y CA 1.695 59.788 58.100 -0.013 0.000 1.164 84 Y CB 0.542 38.994 38.460 -0.014 0.000 0.978 84 Y HN -0.536 7.862 8.280 0.198 0.000 0.513 85 S N 0.000 115.737 115.700 0.062 0.000 2.498 85 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 85 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 85 S CB 0.000 63.230 63.200 0.051 0.000 0.593 85 S HN 0.000 8.398 8.310 0.156 0.006 0.517