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 2v08_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLATGAKVFS ANCAACHAGG INLVNAEKTL KKEALEKFGM NSIVAITTQV DATA SEQUENCE TNGKAGMPAF KGRLTDDQIA AVAAYVLDQA EKGW 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 3 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 3 D C 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.802 40.800 0.004 0.000 0.688 4 L N 0.290 121.524 121.223 0.019 0.000 2.221 4 L HA 0.323 4.658 4.340 -0.009 0.000 0.202 4 L C 2.600 179.487 176.870 0.028 0.000 1.074 4 L CA 1.480 56.347 54.840 0.046 0.000 0.795 4 L CB -0.321 41.760 42.059 0.036 0.000 0.960 4 L HN 0.612 8.842 8.230 -0.000 0.000 0.458 5 A N -1.616 121.203 122.820 -0.002 0.000 2.015 5 A HA -0.191 4.123 4.320 -0.009 0.000 0.219 5 A C 2.288 179.834 177.584 -0.064 0.000 1.163 5 A CA 1.967 53.986 52.037 -0.031 0.000 0.646 5 A CB -0.810 18.180 19.000 -0.018 0.000 0.806 5 A HN 0.402 8.552 8.150 -0.000 0.000 0.448 6 T N -1.256 113.271 114.554 -0.045 0.000 3.055 6 T HA 0.107 4.452 4.350 -0.009 0.000 0.265 6 T C 1.675 176.332 174.700 -0.072 0.000 1.111 6 T CA 1.553 63.624 62.100 -0.048 0.000 1.118 6 T CB -0.343 68.512 68.868 -0.021 0.000 0.909 6 T HN 0.433 8.673 8.240 -0.000 0.000 0.501 7 G N 0.288 109.035 108.800 -0.088 0.000 2.408 7 G HA2 0.152 4.107 3.960 -0.009 0.000 0.215 7 G HA3 0.152 4.107 3.960 -0.009 0.000 0.215 7 G C 1.862 176.494 174.900 -0.447 0.000 1.156 7 G CA 0.682 45.719 45.100 -0.105 0.000 0.793 7 G HN 0.557 8.847 8.290 -0.000 0.000 0.535 8 A N 0.739 123.112 122.820 -0.745 0.000 1.908 8 A HA -0.012 4.303 4.320 -0.009 0.000 0.218 8 A C 2.242 179.585 177.584 -0.402 0.000 1.181 8 A CA 2.056 53.462 52.037 -1.052 0.000 0.627 8 A CB -0.340 18.331 19.000 -0.549 0.000 0.818 8 A HN 0.358 8.508 8.150 -0.000 0.000 0.445 9 K N -0.765 119.509 120.400 -0.211 0.000 2.031 9 K HA -0.014 4.300 4.320 -0.009 0.000 0.205 9 K C 1.897 178.464 176.600 -0.054 0.000 1.049 9 K CA 1.242 57.474 56.287 -0.091 0.000 0.939 9 K CB -0.265 32.200 32.500 -0.058 0.000 0.717 9 K HN 0.243 8.493 8.250 -0.000 0.000 0.438 10 V N 0.915 120.795 119.914 -0.056 0.000 2.407 10 V HA -0.243 3.871 4.120 -0.009 0.000 0.248 10 V C 1.899 177.988 176.094 -0.009 0.000 1.055 10 V CA 1.674 63.958 62.300 -0.026 0.000 1.049 10 V CB -0.422 31.389 31.823 -0.021 0.000 0.662 10 V HN 0.273 8.463 8.190 -0.000 0.000 0.455 11 F N 0.627 120.497 119.950 -0.134 0.000 2.186 11 F HA -0.175 4.348 4.527 -0.006 0.000 0.299 11 F C 2.716 178.519 175.800 0.006 0.000 1.090 11 F CA 1.722 59.699 58.000 -0.038 0.000 1.307 11 F CB -0.233 38.784 39.000 0.029 0.000 1.019 11 F HN 0.147 8.447 8.300 -0.000 0.000 0.489 12 S N -0.239 115.543 115.700 0.136 0.000 2.423 12 S HA -0.098 4.366 4.470 -0.009 0.000 0.231 12 S C 2.043 176.647 174.600 0.006 0.000 1.014 12 S CA 1.081 59.337 58.200 0.093 0.000 0.965 12 S CB -0.503 62.743 63.200 0.077 0.000 0.785 12 S HN 0.427 8.737 8.310 -0.000 0.000 0.495 13 A N 0.873 123.682 122.820 -0.017 0.000 2.044 13 A HA 0.270 4.584 4.320 -0.009 0.000 0.213 13 A C 1.846 179.422 177.584 -0.014 0.000 1.169 13 A CA 0.627 52.658 52.037 -0.010 0.000 0.724 13 A CB -0.075 18.926 19.000 0.001 0.000 0.840 13 A HN 0.650 8.800 8.150 -0.000 0.000 0.463 14 N N -2.030 116.633 118.700 -0.062 0.000 2.211 14 N HA 0.054 4.788 4.740 -0.009 0.000 0.216 14 N C 0.678 176.124 175.510 -0.106 0.000 1.240 14 N CA 0.840 53.885 53.050 -0.009 0.000 0.895 14 N CB 0.739 39.223 38.487 -0.005 0.000 1.102 14 N HN 0.458 8.838 8.380 -0.000 0.000 0.498 15 C N 0.128 119.213 119.300 -0.359 0.000 3.123 15 C HA 0.423 4.878 4.460 -0.009 0.000 0.399 15 C C 2.643 177.331 174.990 -0.503 0.000 1.320 15 C CA -0.119 58.572 59.018 -0.545 0.000 1.949 15 C CB -0.298 26.708 27.740 -1.223 0.000 2.692 15 C HN 0.373 8.603 8.230 -0.000 0.000 0.623 16 A N 1.517 124.078 122.820 -0.432 0.000 1.972 16 A HA 0.110 4.424 4.320 -0.009 0.000 0.219 16 A C 2.316 179.863 177.584 -0.062 0.000 1.169 16 A CA 1.971 53.932 52.037 -0.126 0.000 0.635 16 A CB -0.727 18.298 19.000 0.041 0.000 0.810 16 A HN 0.578 8.728 8.150 -0.000 0.000 0.446 17 A N -1.145 121.625 122.820 -0.083 0.000 1.917 17 A HA -0.216 4.099 4.320 -0.009 0.000 0.219 17 A C 2.187 179.708 177.584 -0.105 0.000 1.182 17 A CA 1.961 53.958 52.037 -0.067 0.000 0.633 17 A CB -1.007 17.960 19.000 -0.054 0.000 0.819 17 A HN 0.635 8.785 8.150 -0.000 0.000 0.448 18 C N -2.535 116.654 119.300 -0.185 0.000 2.791 18 C HA 0.251 4.706 4.460 -0.009 0.000 0.288 18 C C 1.293 176.029 174.990 -0.423 0.000 1.271 18 C CA -0.038 58.777 59.018 -0.337 0.000 1.726 18 C CB -0.795 26.652 27.740 -0.489 0.000 2.145 18 C HN 0.651 8.881 8.230 -0.000 0.000 0.572 19 H N 0.474 119.492 119.070 -0.086 0.000 2.510 19 H HA 0.375 4.925 4.556 -0.009 0.000 0.266 19 H C 0.734 176.057 175.328 -0.009 0.000 1.146 19 H CA 0.011 56.022 56.048 -0.063 0.000 0.993 19 H CB -0.194 29.564 29.762 -0.007 0.000 1.727 19 H HN 0.323 8.603 8.280 -0.000 0.000 0.590 20 A N 0.835 123.706 122.820 0.086 0.000 2.572 20 A HA 0.254 4.568 4.320 -0.009 0.000 0.256 20 A C 1.595 179.209 177.584 0.049 0.000 1.041 20 A CA 1.072 53.179 52.037 0.116 0.000 0.790 20 A CB -0.630 18.409 19.000 0.065 0.000 0.947 20 A HN 0.701 8.851 8.150 -0.000 0.000 0.518 21 G N 1.673 110.535 108.800 0.104 0.000 2.258 21 G HA2 0.135 4.090 3.960 -0.009 0.000 0.274 21 G HA3 0.135 4.090 3.960 -0.009 0.000 0.274 21 G C 1.612 176.298 174.900 -0.357 0.000 1.021 21 G CA 1.109 46.245 45.100 0.059 0.000 0.798 21 G HN 2.910 11.200 8.290 -0.000 0.000 0.507 22 G N -1.285 106.922 108.800 -0.989 0.000 2.157 22 G HA2 -0.159 3.795 3.960 -0.009 0.000 0.248 22 G HA3 -0.159 3.795 3.960 -0.009 0.000 0.248 22 G C 0.737 175.300 174.900 -0.561 0.000 0.979 22 G CA 0.745 44.937 45.100 -1.514 0.000 0.650 22 G HN 2.102 10.392 8.290 -0.000 0.000 0.529 23 I N -2.641 117.778 120.570 -0.252 0.000 3.468 23 I HA 0.720 4.884 4.170 -0.009 0.000 0.299 23 I C -0.060 176.069 176.117 0.021 0.000 1.141 23 I CA -0.889 60.356 61.300 -0.092 0.000 0.950 23 I CB 1.415 39.380 38.000 -0.058 0.000 1.522 23 I HN 0.026 8.236 8.210 -0.000 0.000 0.699 24 N N 1.679 120.383 118.700 0.006 0.000 2.549 24 N HA 0.322 5.057 4.740 -0.009 0.000 0.281 24 N C -0.050 175.413 175.510 -0.079 0.000 1.084 24 N CA -0.482 52.555 53.050 -0.021 0.000 0.862 24 N CB 1.619 40.133 38.487 0.044 0.000 1.333 24 N HN 0.804 9.184 8.380 -0.000 0.000 0.523 25 L N 2.105 123.250 121.223 -0.130 0.000 2.291 25 L HA -0.012 4.323 4.340 -0.009 0.000 0.214 25 L C 1.621 178.440 176.870 -0.084 0.000 1.120 25 L CA 0.761 55.545 54.840 -0.093 0.000 0.799 25 L CB 0.191 42.191 42.059 -0.098 0.000 0.925 25 L HN 0.360 8.590 8.230 -0.000 0.000 0.446 26 V N -1.507 118.342 119.914 -0.108 0.000 2.492 26 V HA 0.019 4.134 4.120 -0.009 0.000 0.241 26 V C 0.759 176.816 176.094 -0.062 0.000 1.041 26 V CA 0.782 63.032 62.300 -0.084 0.000 1.057 26 V CB -0.170 31.594 31.823 -0.098 0.000 0.711 26 V HN 0.375 8.565 8.190 -0.000 0.000 0.468 27 N N 0.012 118.674 118.700 -0.063 0.000 2.664 27 N HA 0.397 5.132 4.740 -0.009 0.000 0.257 27 N C 0.635 176.120 175.510 -0.043 0.000 1.108 27 N CA 0.467 53.485 53.050 -0.054 0.000 0.822 27 N CB 1.602 40.046 38.487 -0.072 0.000 1.199 27 N HN 0.156 8.536 8.380 -0.000 0.000 0.529 28 A N 2.858 125.664 122.820 -0.023 0.000 1.927 28 A HA -0.192 4.123 4.320 -0.009 0.000 0.220 28 A C 1.557 179.151 177.584 0.018 0.000 1.185 28 A CA 1.673 53.706 52.037 -0.006 0.000 0.639 28 A CB -0.257 18.744 19.000 0.002 0.000 0.820 28 A HN 0.767 8.917 8.150 -0.000 0.000 0.451 29 E N -0.394 119.828 120.200 0.037 0.000 2.358 29 E HA -0.036 4.309 4.350 -0.009 0.000 0.195 29 E C 0.567 177.248 176.600 0.134 0.000 1.010 29 E CA 0.512 56.984 56.400 0.120 0.000 0.856 29 E CB -0.009 29.815 29.700 0.207 0.000 0.795 29 E HN 0.462 8.822 8.360 -0.000 0.000 0.504 30 K N 2.456 122.819 120.400 -0.061 0.000 3.001 30 K HA 0.054 4.369 4.320 -0.009 0.000 0.257 30 K C 0.156 176.744 176.600 -0.020 0.000 1.290 30 K CA -0.095 56.066 56.287 -0.209 0.000 1.252 30 K CB 0.139 32.390 32.500 -0.415 0.000 1.656 30 K HN 0.138 8.388 8.250 -0.000 0.000 0.351 31 T N -2.683 111.907 114.554 0.060 0.000 2.698 31 T HA 0.146 4.491 4.350 -0.009 0.000 0.295 31 T C 1.092 175.794 174.700 0.004 0.000 1.007 31 T CA -0.497 61.622 62.100 0.031 0.000 0.980 31 T CB 0.629 69.505 68.868 0.013 0.000 1.036 31 T HN 0.234 8.474 8.240 -0.000 0.000 0.526 32 L N -0.426 120.735 121.223 -0.103 0.000 2.653 32 L HA 0.271 4.606 4.340 -0.009 0.000 0.231 32 L C 0.593 177.523 176.870 0.100 0.000 1.153 32 L CA -0.467 54.333 54.840 -0.068 0.000 0.933 32 L CB -0.296 41.620 42.059 -0.238 0.000 1.175 32 L HN 0.423 8.653 8.230 -0.000 0.000 0.473 33 K N 0.971 121.403 120.400 0.053 0.000 2.355 33 K HA 0.005 4.320 4.320 -0.009 0.000 0.270 33 K C 0.924 177.616 176.600 0.153 0.000 1.003 33 K CA 0.005 56.385 56.287 0.155 0.000 0.957 33 K CB 1.093 33.647 32.500 0.090 0.000 0.939 33 K HN -0.202 8.048 8.250 -0.000 0.000 0.482 34 K N 2.337 122.824 120.400 0.145 0.000 2.001 34 K HA -0.238 4.077 4.320 -0.009 0.000 0.214 34 K C 1.155 177.792 176.600 0.063 0.000 1.050 34 K CA 2.129 58.467 56.287 0.084 0.000 0.934 34 K CB -0.082 32.446 32.500 0.047 0.000 0.718 34 K HN 0.575 8.825 8.250 -0.000 0.000 0.443 35 E N -0.115 120.115 120.200 0.051 0.000 2.130 35 E HA -0.193 4.152 4.350 -0.009 0.000 0.196 35 E C 1.882 178.497 176.600 0.025 0.000 0.998 35 E CA 1.572 57.987 56.400 0.026 0.000 0.806 35 E CB -0.356 29.356 29.700 0.020 0.000 0.738 35 E HN 0.474 8.834 8.360 -0.000 0.000 0.459 36 A N 0.570 123.434 122.820 0.074 0.000 1.898 36 A HA -0.045 4.270 4.320 -0.009 0.000 0.214 36 A C 2.186 179.890 177.584 0.201 0.000 1.183 36 A CA 0.799 52.922 52.037 0.142 0.000 0.622 36 A CB -0.582 18.551 19.000 0.222 0.000 0.824 36 A HN 0.175 8.325 8.150 -0.000 0.000 0.444 37 L N -0.404 120.915 121.223 0.159 0.000 2.043 37 L HA -0.261 4.073 4.340 -0.009 0.000 0.212 37 L C 2.602 179.532 176.870 0.100 0.000 1.075 37 L CA 1.839 56.765 54.840 0.144 0.000 0.752 37 L CB -0.633 41.490 42.059 0.106 0.000 0.891 37 L HN 0.497 8.727 8.230 -0.000 0.000 0.432 38 E N -0.023 120.207 120.200 0.049 0.000 2.047 38 E HA -0.260 4.085 4.350 -0.009 0.000 0.191 38 E C 2.182 178.763 176.600 -0.031 0.000 0.987 38 E CA 1.109 57.515 56.400 0.010 0.000 0.799 38 E CB -0.043 29.653 29.700 -0.007 0.000 0.752 38 E HN 0.334 8.694 8.360 -0.000 0.000 0.449 39 K N 0.340 120.678 120.400 -0.103 0.000 2.063 39 K HA -0.145 4.170 4.320 -0.009 0.000 0.208 39 K C 1.271 177.646 176.600 -0.374 0.000 1.048 39 K CA 1.301 57.413 56.287 -0.292 0.000 0.928 39 K CB -0.040 32.190 32.500 -0.450 0.000 0.713 39 K HN 0.041 8.291 8.250 -0.000 0.000 0.442 40 F N 0.089 120.048 119.950 0.016 0.000 2.693 40 F HA 0.279 4.802 4.527 -0.007 0.000 0.303 40 F C 1.037 176.848 175.800 0.017 0.000 1.097 40 F CA 0.336 58.347 58.000 0.017 0.000 1.330 40 F CB 0.665 39.677 39.000 0.020 0.000 1.067 40 F HN 0.212 8.512 8.300 -0.000 0.000 0.565 41 G N 0.877 109.752 108.800 0.125 0.000 2.298 41 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.287 41 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.287 41 G C 0.635 175.592 174.900 0.095 0.000 1.075 41 G CA 0.245 45.396 45.100 0.085 0.000 0.960 41 G HN 0.200 8.490 8.290 -0.000 0.000 0.502 42 M N -0.374 119.291 119.600 0.108 0.000 2.347 42 M HA 0.212 4.686 4.480 -0.009 0.000 0.324 42 M C 0.844 177.185 176.300 0.069 0.000 1.028 42 M CA -0.323 55.031 55.300 0.090 0.000 0.988 42 M CB 0.265 32.928 32.600 0.105 0.000 1.528 42 M HN 0.282 8.572 8.290 -0.000 0.000 0.550 43 N N 2.905 121.642 118.700 0.061 0.000 2.819 43 N HA 0.166 4.901 4.740 -0.009 0.000 0.284 43 N C -0.792 174.736 175.510 0.029 0.000 1.196 43 N CA 0.245 53.321 53.050 0.043 0.000 1.114 43 N CB 0.200 38.708 38.487 0.035 0.000 1.437 43 N HN 0.277 8.657 8.380 -0.000 0.000 0.518 44 S N 1.118 116.834 115.700 0.028 0.000 2.680 44 S HA 0.187 4.652 4.470 -0.009 0.000 0.284 44 S C 0.383 174.997 174.600 0.023 0.000 1.055 44 S CA -0.858 57.355 58.200 0.022 0.000 0.849 44 S CB -0.269 62.944 63.200 0.023 0.000 1.068 44 S HN 0.119 8.429 8.310 -0.000 0.000 0.453 45 I N 2.158 122.739 120.570 0.018 0.000 2.500 45 I HA -0.039 4.125 4.170 -0.009 0.000 0.252 45 I C 2.229 178.360 176.117 0.024 0.000 1.142 45 I CA 1.146 62.458 61.300 0.020 0.000 1.451 45 I CB -0.122 37.887 38.000 0.015 0.000 1.093 45 I HN 0.656 8.866 8.210 -0.000 0.000 0.430 46 V N 0.879 120.807 119.914 0.023 0.000 2.295 46 V HA -0.312 3.803 4.120 -0.009 0.000 0.246 46 V C 2.665 178.777 176.094 0.030 0.000 1.049 46 V CA 2.039 64.353 62.300 0.025 0.000 1.024 46 V CB -1.346 30.490 31.823 0.022 0.000 0.648 46 V HN 0.484 8.674 8.190 -0.000 0.000 0.447 47 A N 0.198 123.038 122.820 0.033 0.000 1.855 47 A HA -0.128 4.187 4.320 -0.009 0.000 0.215 47 A C 2.208 179.816 177.584 0.040 0.000 1.191 47 A CA 1.934 53.994 52.037 0.038 0.000 0.613 47 A CB -0.567 18.459 19.000 0.044 0.000 0.829 47 A HN 0.492 8.642 8.150 -0.000 0.000 0.442 48 I N 0.454 121.048 120.570 0.039 0.000 2.179 48 I HA -0.257 3.908 4.170 -0.009 0.000 0.242 48 I C 2.833 178.973 176.117 0.038 0.000 1.088 48 I CA 1.931 63.254 61.300 0.038 0.000 1.357 48 I CB -0.852 37.171 38.000 0.039 0.000 1.051 48 I HN 0.535 8.745 8.210 -0.000 0.000 0.409 49 T N -2.668 111.908 114.554 0.036 0.000 2.833 49 T HA -0.207 4.138 4.350 -0.009 0.000 0.269 49 T C 1.881 176.608 174.700 0.044 0.000 1.054 49 T CA 1.787 63.908 62.100 0.036 0.000 1.135 49 T CB -0.815 68.072 68.868 0.032 0.000 0.869 49 T HN 0.437 8.677 8.240 -0.000 0.000 0.466 50 T N 0.013 114.593 114.554 0.043 0.000 2.896 50 T HA -0.047 4.298 4.350 -0.009 0.000 0.263 50 T C 2.120 176.855 174.700 0.057 0.000 1.050 50 T CA 1.323 63.451 62.100 0.046 0.000 1.140 50 T CB -0.411 68.480 68.868 0.038 0.000 0.877 50 T HN 0.530 8.770 8.240 -0.000 0.000 0.457 51 Q N 0.060 119.894 119.800 0.058 0.000 2.079 51 Q HA -0.032 4.303 4.340 -0.009 0.000 0.200 51 Q C 2.320 178.384 176.000 0.107 0.000 0.974 51 Q CA 1.618 57.463 55.803 0.069 0.000 0.840 51 Q CB -0.242 28.531 28.738 0.058 0.000 0.898 51 Q HN 0.463 8.733 8.270 -0.000 0.000 0.430 52 V N 0.408 120.383 119.914 0.101 0.000 2.469 52 V HA -0.281 3.834 4.120 -0.009 0.000 0.251 52 V C 2.090 178.323 176.094 0.232 0.000 1.064 52 V CA 2.139 64.527 62.300 0.148 0.000 1.066 52 V CB -0.718 31.115 31.823 0.016 0.000 0.667 52 V HN 0.483 8.673 8.190 -0.000 0.000 0.461 53 T N 0.075 114.713 114.554 0.140 0.000 2.852 53 T HA -0.046 4.299 4.350 -0.009 0.000 0.256 53 T C 1.628 176.387 174.700 0.098 0.000 1.038 53 T CA 1.329 63.502 62.100 0.121 0.000 1.141 53 T CB -0.207 68.707 68.868 0.078 0.000 0.869 53 T HN 0.450 8.690 8.240 -0.000 0.000 0.439 54 N N 0.388 119.135 118.700 0.079 0.000 2.325 54 N HA 0.254 4.988 4.740 -0.009 0.000 0.182 54 N C 1.122 176.660 175.510 0.048 0.000 1.088 54 N CA 0.590 53.670 53.050 0.051 0.000 0.879 54 N CB 0.341 38.852 38.487 0.039 0.000 0.983 54 N HN 0.505 8.885 8.380 -0.000 0.000 0.471 55 G N 1.488 110.337 108.800 0.081 0.000 2.804 55 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.230 55 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.230 55 G C -0.513 174.416 174.900 0.048 0.000 1.386 55 G CA 0.113 45.259 45.100 0.076 0.000 0.875 55 G HN 0.505 8.795 8.290 -0.000 0.000 0.557 56 K N -1.315 119.106 120.400 0.036 0.000 2.577 56 K HA 0.702 5.017 4.320 -0.009 0.000 0.267 56 K C 0.589 177.193 176.600 0.006 0.000 0.979 56 K CA 1.127 57.425 56.287 0.019 0.000 0.942 56 K CB 0.760 33.273 32.500 0.021 0.000 1.343 56 K HN 2.678 10.928 8.250 -0.000 0.000 0.436 57 A N 2.767 125.584 122.820 -0.004 0.000 5.395 57 A HA -0.290 4.025 4.320 -0.009 0.000 0.324 57 A C 1.427 179.002 177.584 -0.014 0.000 1.813 57 A CA 1.840 53.869 52.037 -0.013 0.000 0.714 57 A CB -2.133 16.854 19.000 -0.020 0.000 1.374 57 A HN 1.582 9.732 8.150 -0.000 0.000 0.390 58 G N -0.941 107.847 108.800 -0.020 0.000 2.679 58 G HA2 0.287 4.242 3.960 -0.009 0.000 0.212 58 G HA3 0.287 4.242 3.960 -0.009 0.000 0.212 58 G C 0.723 175.615 174.900 -0.013 0.000 1.137 58 G CA 1.317 46.402 45.100 -0.025 0.000 0.787 58 G HN 1.148 9.438 8.290 -0.000 0.000 0.534 59 M N 2.548 122.158 119.600 0.016 0.000 2.146 59 M HA 0.355 4.830 4.480 -0.009 0.000 0.352 59 M C -2.174 174.157 176.300 0.053 0.000 1.343 59 M CA -2.125 53.217 55.300 0.070 0.000 1.115 59 M CB 1.566 34.239 32.600 0.122 0.000 1.657 59 M HN -0.176 8.114 8.290 -0.000 0.000 0.471 60 P HA 0.217 4.637 4.420 -0.000 0.000 0.274 60 P C -1.288 175.943 177.300 -0.116 0.000 1.246 60 P CA -0.411 62.603 63.100 -0.142 0.000 0.795 60 P CB 0.476 31.957 31.700 -0.364 0.000 1.006 61 A N 0.962 123.680 122.820 -0.170 0.000 2.354 61 A HA 0.415 4.730 4.320 -0.009 0.000 0.269 61 A C -0.148 177.277 177.584 -0.264 0.000 1.109 61 A CA -0.198 51.795 52.037 -0.073 0.000 0.800 61 A CB -0.587 18.386 19.000 -0.045 0.000 1.045 61 A HN 0.478 8.628 8.150 -0.000 0.000 0.489 62 F N 0.783 120.738 119.950 0.008 0.000 2.729 62 F HA 0.264 4.789 4.527 -0.003 0.000 0.315 62 F C 1.576 177.381 175.800 0.008 0.000 1.102 62 F CA 0.530 58.534 58.000 0.007 0.000 1.204 62 F CB 0.101 39.108 39.000 0.012 0.000 1.052 62 F HN 0.613 8.913 8.300 -0.000 0.000 0.551 63 K N 0.829 121.307 120.400 0.130 0.000 2.412 63 K HA 0.542 4.857 4.320 -0.009 0.000 0.284 63 K C 1.178 177.801 176.600 0.039 0.000 1.046 63 K CA 0.440 56.772 56.287 0.075 0.000 0.999 63 K CB -0.440 32.090 32.500 0.051 0.000 0.941 63 K HN 0.653 8.903 8.250 -0.000 0.000 0.474 64 G N 1.595 110.419 108.800 0.041 0.000 2.541 64 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.201 64 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.201 64 G C 1.146 176.065 174.900 0.031 0.000 1.026 64 G CA 0.659 45.772 45.100 0.022 0.000 0.687 64 G HN 1.086 9.376 8.290 -0.000 0.000 0.492 65 R N -0.044 120.490 120.500 0.057 0.000 2.394 65 R HA 0.584 4.918 4.340 -0.009 0.000 0.220 65 R C 0.508 176.868 176.300 0.101 0.000 0.887 65 R CA -0.187 55.954 56.100 0.070 0.000 1.034 65 R CB 0.311 30.648 30.300 0.061 0.000 1.179 65 R HN 0.357 8.627 8.270 -0.000 0.000 0.561 66 L N 3.195 124.497 121.223 0.131 0.000 2.322 66 L HA 0.349 4.683 4.340 -0.009 0.000 0.281 66 L C 0.023 176.935 176.870 0.070 0.000 1.014 66 L CA -0.990 53.911 54.840 0.102 0.000 0.815 66 L CB 2.153 44.279 42.059 0.112 0.000 1.247 66 L HN 0.152 8.382 8.230 -0.000 0.000 0.421 67 T N -2.459 112.123 114.554 0.047 0.000 2.919 67 T HA 0.054 4.399 4.350 -0.009 0.000 0.302 67 T C 0.711 175.432 174.700 0.034 0.000 1.031 67 T CA -0.752 61.370 62.100 0.036 0.000 1.127 67 T CB 0.839 69.723 68.868 0.026 0.000 0.952 67 T HN 0.651 8.891 8.240 -0.000 0.000 0.540 68 D N 0.892 121.311 120.400 0.032 0.000 2.390 68 D HA -0.041 4.594 4.640 -0.009 0.000 0.235 68 D C 0.657 176.971 176.300 0.024 0.000 1.040 68 D CA 0.221 54.239 54.000 0.030 0.000 0.923 68 D CB -0.136 40.682 40.800 0.030 0.000 0.886 68 D HN 0.610 8.980 8.370 -0.000 0.000 0.532 69 D N 0.325 120.737 120.400 0.021 0.000 2.262 69 D HA -0.058 4.577 4.640 -0.009 0.000 0.212 69 D C 1.825 178.135 176.300 0.017 0.000 0.964 69 D CA 0.461 54.471 54.000 0.017 0.000 0.875 69 D CB -0.076 40.732 40.800 0.014 0.000 0.996 69 D HN 0.306 8.676 8.370 -0.000 0.000 0.497 70 Q N 0.216 120.027 119.800 0.017 0.000 2.187 70 Q HA 0.064 4.399 4.340 -0.009 0.000 0.199 70 Q C 2.367 178.375 176.000 0.013 0.000 0.957 70 Q CA 0.454 56.266 55.803 0.013 0.000 0.857 70 Q CB 0.344 29.090 28.738 0.014 0.000 0.929 70 Q HN 0.285 8.555 8.270 -0.000 0.000 0.453 71 I N 0.402 120.982 120.570 0.016 0.000 2.202 71 I HA -0.235 3.930 4.170 -0.009 0.000 0.242 71 I C 2.373 178.503 176.117 0.022 0.000 1.091 71 I CA 0.940 62.248 61.300 0.013 0.000 1.368 71 I CB -0.414 37.601 38.000 0.025 0.000 1.058 71 I HN 0.133 8.343 8.210 -0.000 0.000 0.410 72 A N 0.797 123.631 122.820 0.024 0.000 1.972 72 A HA -0.129 4.186 4.320 -0.009 0.000 0.219 72 A C 2.481 180.083 177.584 0.030 0.000 1.169 72 A CA 1.856 53.908 52.037 0.025 0.000 0.635 72 A CB -0.630 18.383 19.000 0.021 0.000 0.810 72 A HN 0.454 8.604 8.150 -0.000 0.000 0.446 73 A N -1.186 121.652 122.820 0.031 0.000 1.970 73 A HA 0.156 4.470 4.320 -0.009 0.000 0.216 73 A C 2.213 179.841 177.584 0.072 0.000 1.170 73 A CA 1.449 53.509 52.037 0.039 0.000 0.645 73 A CB -0.617 18.397 19.000 0.024 0.000 0.816 73 A HN 0.642 8.792 8.150 -0.000 0.000 0.447 74 V N -0.577 119.383 119.914 0.077 0.000 2.725 74 V HA 0.051 4.166 4.120 -0.009 0.000 0.247 74 V C 2.673 178.865 176.094 0.164 0.000 1.058 74 V CA 1.636 64.023 62.300 0.145 0.000 1.080 74 V CB -0.333 31.554 31.823 0.106 0.000 0.713 74 V HN 0.541 8.731 8.190 -0.000 0.000 0.465 75 A N 0.069 122.943 122.820 0.091 0.000 1.978 75 A HA -0.117 4.198 4.320 -0.009 0.000 0.220 75 A C 2.325 179.941 177.584 0.054 0.000 1.170 75 A CA 2.315 54.394 52.037 0.070 0.000 0.636 75 A CB -0.749 18.277 19.000 0.043 0.000 0.810 75 A HN 0.783 8.933 8.150 -0.000 0.000 0.448 76 A N -1.943 120.909 122.820 0.053 0.000 1.903 76 A HA 0.068 4.383 4.320 -0.009 0.000 0.213 76 A C 2.071 179.658 177.584 0.006 0.000 1.185 76 A CA 1.290 53.339 52.037 0.021 0.000 0.628 76 A CB -0.740 18.273 19.000 0.021 0.000 0.830 76 A HN 0.650 8.800 8.150 -0.000 0.000 0.446 77 Y N 0.955 121.209 120.300 -0.077 0.000 2.114 77 Y HA -0.239 4.306 4.550 -0.008 0.000 0.282 77 Y C 2.292 178.040 175.900 -0.253 0.000 1.165 77 Y CA 2.038 60.043 58.100 -0.158 0.000 1.148 77 Y CB -0.441 37.949 38.460 -0.116 0.000 0.972 77 Y HN 0.071 8.351 8.280 -0.000 0.000 0.504 78 V N 0.551 120.398 119.914 -0.111 0.000 2.233 78 V HA -0.364 3.751 4.120 -0.009 0.000 0.247 78 V C 2.552 178.523 176.094 -0.205 0.000 1.050 78 V CA 2.216 64.456 62.300 -0.101 0.000 1.010 78 V CB -0.925 30.986 31.823 0.146 0.000 0.637 78 V HN 0.476 8.666 8.190 -0.000 0.000 0.444 79 L N 0.115 121.268 121.223 -0.116 0.000 2.129 79 L HA -0.256 4.079 4.340 -0.009 0.000 0.212 79 L C 2.326 179.065 176.870 -0.219 0.000 1.087 79 L CA 2.194 56.962 54.840 -0.119 0.000 0.757 79 L CB -0.615 41.409 42.059 -0.058 0.000 0.896 79 L HN 0.504 8.734 8.230 -0.000 0.000 0.434 80 D N -1.099 119.111 120.400 -0.317 0.000 2.137 80 D HA -0.172 4.463 4.640 -0.009 0.000 0.202 80 D C 2.221 178.184 176.300 -0.563 0.000 0.970 80 D CA 0.867 54.648 54.000 -0.365 0.000 0.837 80 D CB 0.184 40.801 40.800 -0.305 0.000 0.981 80 D HN 0.144 8.514 8.370 -0.000 0.000 0.475 81 Q N 0.402 119.616 119.800 -0.977 0.000 2.119 81 Q HA -0.020 4.314 4.340 -0.009 0.000 0.201 81 Q C 2.291 177.608 176.000 -1.138 0.000 0.972 81 Q CA 1.215 56.215 55.803 -1.337 0.000 0.847 81 Q CB -0.695 26.551 28.738 -2.487 0.000 0.903 81 Q HN 0.395 8.665 8.270 -0.000 0.000 0.433 82 A N 1.849 124.209 122.820 -0.766 0.000 1.892 82 A HA -0.217 4.098 4.320 -0.009 0.000 0.218 82 A C 2.064 179.554 177.584 -0.156 0.000 1.188 82 A CA 1.526 53.443 52.037 -0.200 0.000 0.631 82 A CB -0.397 18.627 19.000 0.039 0.000 0.822 82 A HN 0.216 8.366 8.150 -0.000 0.000 0.447 83 E N -0.610 119.475 120.200 -0.192 0.000 2.153 83 E HA -0.180 4.164 4.350 -0.009 0.000 0.194 83 E C 2.325 178.839 176.600 -0.144 0.000 0.988 83 E CA 1.901 58.221 56.400 -0.134 0.000 0.811 83 E CB -0.175 29.447 29.700 -0.130 0.000 0.746 83 E HN 0.745 9.105 8.360 -0.000 0.000 0.466 84 K N -0.407 119.856 120.400 -0.229 0.000 2.214 84 K HA 0.186 4.500 4.320 -0.009 0.000 0.201 84 K C 1.571 178.074 176.600 -0.161 0.000 1.049 84 K CA 1.174 57.343 56.287 -0.196 0.000 0.978 84 K CB -0.229 32.125 32.500 -0.244 0.000 0.842 84 K HN 0.240 8.490 8.250 -0.000 0.000 0.474 85 G N -1.891 106.759 108.800 -0.250 0.000 2.134 85 G HA2 -0.104 3.851 3.960 -0.009 0.000 0.209 85 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.209 85 G C -0.096 174.931 174.900 0.211 0.000 0.993 85 G CA 0.095 45.182 45.100 -0.022 0.000 0.669 85 G HN 0.820 9.110 8.290 -0.000 0.000 0.519 86 W N 0.000 121.255 121.300 -0.075 0.000 2.388 86 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 86 W CA 0.000 57.285 57.345 -0.100 0.000 1.226 86 W CB 0.000 29.412 29.460 -0.080 0.000 1.126 86 W HN 0.000 8.180 8.180 -0.000 0.000 0.535