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 1dvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.327 176.300 0.046 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 I N 0.565 121.160 120.570 0.041 0.000 2.692 2 I HA 0.148 4.327 4.170 0.016 0.000 0.284 2 I C 0.134 176.237 176.117 -0.023 0.000 1.159 2 I CA -0.157 61.117 61.300 -0.043 0.000 1.423 2 I CB 0.927 38.800 38.000 -0.212 0.000 1.380 2 I HN 0.066 8.276 8.210 -0.000 0.000 0.580 3 V N 6.777 126.677 119.914 -0.024 0.000 2.628 3 V HA 0.381 4.510 4.120 0.016 0.000 0.306 3 V C -0.262 175.839 176.094 0.012 0.000 1.045 3 V CA -0.812 61.498 62.300 0.017 0.000 0.905 3 V CB 2.050 33.891 31.823 0.029 0.000 0.997 3 V HN 0.317 8.507 8.190 -0.000 0.000 0.436 4 L N 3.382 124.635 121.223 0.050 0.000 2.295 4 L HA 0.590 4.940 4.340 0.016 0.000 0.285 4 L C 0.237 177.154 176.870 0.078 0.000 1.035 4 L CA 0.118 54.992 54.840 0.056 0.000 0.806 4 L CB 1.372 43.471 42.059 0.067 0.000 1.214 4 L HN 0.651 8.881 8.230 -0.000 0.000 0.426 5 T N 3.462 118.061 114.554 0.075 0.000 2.809 5 T HA 0.401 4.760 4.350 0.016 0.000 0.296 5 T C -0.055 174.707 174.700 0.104 0.000 1.015 5 T CA -0.436 61.714 62.100 0.083 0.000 0.954 5 T CB 1.273 70.179 68.868 0.064 0.000 0.950 5 T HN 0.409 8.649 8.240 -0.000 0.000 0.450 6 Q N 1.825 121.698 119.800 0.121 0.000 2.290 6 Q HA 0.583 4.933 4.340 0.016 0.000 0.259 6 Q C -0.685 175.393 176.000 0.129 0.000 0.941 6 Q CA -0.426 55.468 55.803 0.152 0.000 0.912 6 Q CB 1.407 30.252 28.738 0.178 0.000 1.244 6 Q HN 0.550 8.820 8.270 -0.000 0.000 0.441 7 S N 3.917 119.696 115.700 0.131 0.000 2.502 7 S HA 0.666 5.145 4.470 0.016 0.000 0.304 7 S C -2.556 172.095 174.600 0.085 0.000 1.097 7 S CA -1.466 56.790 58.200 0.093 0.000 1.045 7 S CB 1.243 64.485 63.200 0.071 0.000 1.019 7 S HN 0.437 8.747 8.310 -0.000 0.000 0.481 8 P HA 0.402 4.822 4.420 -0.000 0.000 0.285 8 P C 0.190 177.528 177.300 0.063 0.000 1.280 8 P CA -0.533 62.600 63.100 0.055 0.000 0.862 8 P CB 1.489 33.212 31.700 0.039 0.000 1.153 9 A N 1.799 124.654 122.820 0.058 0.000 1.908 9 A HA -0.016 4.314 4.320 0.016 0.000 0.218 9 A C 0.992 178.610 177.584 0.057 0.000 1.181 9 A CA 1.558 53.630 52.037 0.059 0.000 0.627 9 A CB -0.815 18.218 19.000 0.054 0.000 0.818 9 A HN 0.612 8.762 8.150 -0.000 0.000 0.445 10 S N -2.028 113.704 115.700 0.053 0.000 2.569 10 S HA 0.646 5.125 4.470 0.016 0.000 0.280 10 S C -1.379 173.255 174.600 0.055 0.000 1.111 10 S CA -0.437 57.798 58.200 0.058 0.000 0.887 10 S CB 1.861 65.091 63.200 0.051 0.000 1.095 10 S HN 0.568 8.878 8.310 -0.000 0.000 0.476 11 L N 2.075 123.340 121.223 0.070 0.000 2.555 11 L HA 0.581 4.931 4.340 0.016 0.000 0.264 11 L C -0.789 176.140 176.870 0.100 0.000 0.972 11 L CA 0.034 54.914 54.840 0.065 0.000 0.876 11 L CB 1.616 43.700 42.059 0.043 0.000 1.216 11 L HN 0.613 8.843 8.230 -0.000 0.000 0.415 12 S N 3.079 118.827 115.700 0.079 0.000 2.499 12 S HA 0.963 5.443 4.470 0.016 0.000 0.279 12 S C -0.228 174.436 174.600 0.106 0.000 1.219 12 S CA 0.277 58.529 58.200 0.086 0.000 1.062 12 S CB 0.871 64.096 63.200 0.041 0.000 0.978 12 S HN 1.008 9.318 8.310 -0.000 0.000 0.489 13 A N 3.119 126.048 122.820 0.182 0.000 2.599 13 A HA 0.810 5.140 4.320 0.016 0.000 0.290 13 A C -0.810 176.929 177.584 0.259 0.000 1.101 13 A CA -0.631 51.521 52.037 0.192 0.000 0.674 13 A CB 1.464 20.572 19.000 0.180 0.000 1.277 13 A HN 0.615 8.765 8.150 -0.000 0.000 0.419 14 S N -0.746 115.071 115.700 0.195 0.000 2.607 14 S HA 0.606 5.086 4.470 0.016 0.000 0.303 14 S C -0.253 174.470 174.600 0.204 0.000 1.086 14 S CA -0.444 57.873 58.200 0.196 0.000 0.995 14 S CB 1.586 64.837 63.200 0.085 0.000 1.084 14 S HN 0.887 9.197 8.310 -0.000 0.000 0.507 15 V N 2.525 122.570 119.914 0.219 0.000 2.694 15 V HA 0.384 4.513 4.120 0.016 0.000 0.306 15 V C 1.556 177.677 176.094 0.045 0.000 1.054 15 V CA 1.625 64.004 62.300 0.131 0.000 1.161 15 V CB 0.167 32.071 31.823 0.136 0.000 0.916 15 V HN 1.297 9.487 8.190 -0.000 0.000 0.490 16 G N 3.249 112.045 108.800 -0.007 0.000 2.313 16 G HA2 -0.170 3.800 3.960 0.016 0.000 0.215 16 G HA3 -0.170 3.800 3.960 0.016 0.000 0.215 16 G C 0.101 174.972 174.900 -0.049 0.000 1.023 16 G CA 0.043 45.127 45.100 -0.026 0.000 0.626 16 G HN 0.659 8.949 8.290 -0.000 0.000 0.503 17 E N 0.922 121.096 120.200 -0.043 0.000 2.408 17 E HA 0.478 4.837 4.350 0.016 0.000 0.259 17 E C -0.424 176.109 176.600 -0.111 0.000 1.110 17 E CA 0.500 56.864 56.400 -0.060 0.000 0.929 17 E CB 0.635 30.316 29.700 -0.032 0.000 0.971 17 E HN 0.106 8.466 8.360 -0.000 0.000 0.438 18 T N 1.745 116.233 114.554 -0.110 0.000 2.772 18 T HA 0.347 4.707 4.350 0.016 0.000 0.288 18 T C -0.355 174.261 174.700 -0.140 0.000 0.994 18 T CA -0.677 61.336 62.100 -0.145 0.000 0.951 18 T CB 0.602 69.394 68.868 -0.126 0.000 0.933 18 T HN 0.341 8.581 8.240 -0.000 0.000 0.447 19 V N 1.777 121.583 119.914 -0.181 0.000 2.975 19 V HA 0.924 5.054 4.120 0.016 0.000 0.318 19 V C -0.234 175.745 176.094 -0.191 0.000 1.077 19 V CA -0.566 61.635 62.300 -0.165 0.000 1.000 19 V CB 2.049 33.769 31.823 -0.172 0.000 1.066 19 V HN 0.709 8.899 8.190 -0.000 0.000 0.452 20 T N 3.588 118.046 114.554 -0.159 0.000 2.881 20 T HA 0.695 5.054 4.350 0.016 0.000 0.290 20 T C -0.603 174.009 174.700 -0.146 0.000 1.000 20 T CA -0.118 61.883 62.100 -0.165 0.000 0.978 20 T CB 1.091 69.892 68.868 -0.112 0.000 0.997 20 T HN 0.683 8.923 8.240 -0.000 0.000 0.443 21 I N 2.909 123.360 120.570 -0.199 0.000 2.603 21 I HA 0.615 4.794 4.170 0.016 0.000 0.300 21 I C 0.396 176.532 176.117 0.032 0.000 1.017 21 I CA -0.823 60.415 61.300 -0.105 0.000 1.098 21 I CB 2.319 40.215 38.000 -0.174 0.000 1.279 21 I HN 0.653 8.863 8.210 -0.000 0.000 0.437 22 T N 1.034 115.702 114.554 0.189 0.000 2.907 22 T HA 0.584 4.943 4.350 0.016 0.000 0.292 22 T C -1.046 173.875 174.700 0.369 0.000 1.043 22 T CA -0.772 61.503 62.100 0.292 0.000 1.003 22 T CB 1.768 70.726 68.868 0.149 0.000 1.084 22 T HN 0.680 8.920 8.240 -0.000 0.000 0.483 23 c N 2.360 121.184 118.600 0.373 0.000 2.481 23 c HA 0.764 5.344 4.570 0.016 0.000 0.324 23 c C -0.449 173.763 174.090 0.204 0.000 1.170 23 c CA -0.584 55.880 56.329 0.225 0.000 1.361 23 c CB 0.611 43.146 42.510 0.041 0.000 1.977 23 c HN 1.070 9.300 8.230 -0.000 0.000 0.459 24 R N 3.918 124.498 120.500 0.134 0.000 2.409 24 R HA 0.657 5.007 4.340 0.016 0.000 0.313 24 R C 0.012 176.356 176.300 0.073 0.000 0.953 24 R CA -0.117 56.048 56.100 0.107 0.000 0.849 24 R CB 1.612 31.950 30.300 0.064 0.000 1.171 24 R HN 0.922 9.192 8.270 -0.000 0.000 0.458 25 A N 1.897 124.763 122.820 0.076 0.000 2.296 25 A HA 0.228 4.558 4.320 0.016 0.000 0.264 25 A C 0.514 178.087 177.584 -0.017 0.000 1.097 25 A CA -0.280 51.757 52.037 -0.001 0.000 0.811 25 A CB 0.764 19.742 19.000 -0.036 0.000 1.072 25 A HN 0.782 8.932 8.150 -0.000 0.000 0.495 26 S N -0.514 115.161 115.700 -0.042 0.000 2.605 26 S HA 0.446 4.926 4.470 0.016 0.000 0.217 26 S C 0.570 175.150 174.600 -0.032 0.000 0.958 26 S CA 0.444 58.629 58.200 -0.025 0.000 0.919 26 S CB -0.198 62.993 63.200 -0.014 0.000 0.780 26 S HN 1.386 9.696 8.310 -0.000 0.000 0.507 27 G N 1.142 109.907 108.800 -0.060 0.000 2.523 27 G HA2 0.309 4.278 3.960 0.016 0.000 0.291 27 G HA3 0.309 4.278 3.960 0.016 0.000 0.291 27 G C -1.601 173.213 174.900 -0.144 0.000 1.450 27 G CA -1.000 44.058 45.100 -0.070 0.000 0.790 27 G HN 0.135 8.425 8.290 -0.000 0.000 0.496 28 N N 0.389 118.956 118.700 -0.221 0.000 2.431 28 N HA 0.131 4.881 4.740 0.016 0.000 0.265 28 N C 1.389 176.519 175.510 -0.634 0.000 1.184 28 N CA -0.305 52.488 53.050 -0.429 0.000 0.943 28 N CB 0.287 38.400 38.487 -0.623 0.000 1.080 28 N HN 0.495 8.875 8.380 -0.000 0.000 0.477 29 I N 1.480 121.778 120.570 -0.455 0.000 3.861 29 I HA 0.105 4.284 4.170 0.016 0.000 0.329 29 I C -0.284 175.734 176.117 -0.166 0.000 1.321 29 I CA -0.294 60.778 61.300 -0.379 0.000 1.126 29 I CB -0.319 37.645 38.000 -0.060 0.000 1.018 29 I HN 0.652 8.862 8.210 -0.000 0.000 0.407 30 H N 2.703 121.507 119.070 -0.444 0.000 2.557 30 H HA -0.229 4.335 4.556 0.012 0.000 0.319 30 H C 0.182 175.382 175.328 -0.214 0.000 1.102 30 H CA 1.013 56.894 56.048 -0.278 0.000 1.126 30 H CB -1.856 27.678 29.762 -0.379 0.000 1.498 30 H HN 0.815 9.095 8.280 -0.000 0.000 0.411 31 N N -2.605 116.044 118.700 -0.086 0.000 2.878 31 N HA -0.231 4.518 4.740 0.016 0.000 0.247 31 N C -0.819 174.494 175.510 -0.328 0.000 1.021 31 N CA 0.807 53.683 53.050 -0.289 0.000 0.873 31 N CB -0.992 37.121 38.487 -0.623 0.000 1.128 31 N HN 0.388 8.768 8.380 -0.000 0.000 0.571 32 Y N 1.024 121.390 120.300 0.110 0.000 2.767 32 Y HA 0.470 5.027 4.550 0.013 0.000 0.354 32 Y C 0.037 176.038 175.900 0.168 0.000 1.292 32 Y CA -0.199 58.084 58.100 0.306 0.000 1.749 32 Y CB 0.195 38.971 38.460 0.527 0.000 1.841 32 Y HN 0.156 8.436 8.280 -0.000 0.000 0.454 33 L N 1.354 122.612 121.223 0.058 0.000 2.386 33 L HA 0.937 5.286 4.340 0.016 0.000 0.271 33 L C -0.751 176.092 176.870 -0.044 0.000 0.993 33 L CA -0.558 54.212 54.840 -0.116 0.000 0.819 33 L CB 1.507 43.221 42.059 -0.576 0.000 1.294 33 L HN 0.269 8.499 8.230 -0.000 0.000 0.414 34 A N 3.316 126.088 122.820 -0.081 0.000 2.384 34 A HA 0.830 5.160 4.320 0.016 0.000 0.312 34 A C -2.060 175.292 177.584 -0.386 0.000 1.113 34 A CA -0.469 51.486 52.037 -0.137 0.000 0.779 34 A CB 0.901 19.845 19.000 -0.093 0.000 1.307 34 A HN 0.729 8.879 8.150 -0.000 0.000 0.436 35 W N -0.257 120.868 121.300 -0.293 0.000 2.819 35 W HA 0.681 5.353 4.660 0.020 0.000 0.337 35 W C -1.332 174.945 176.519 -0.403 0.000 1.077 35 W CA 0.033 57.268 57.345 -0.183 0.000 1.226 35 W CB 1.799 31.267 29.460 0.012 0.000 1.419 35 W HN 0.618 8.798 8.180 -0.000 0.000 0.502 36 Y N 0.963 121.560 120.300 0.494 0.000 2.545 36 Y HA 0.407 4.965 4.550 0.014 0.000 0.348 36 Y C -0.270 175.732 175.900 0.170 0.000 1.002 36 Y CA -1.479 56.801 58.100 0.299 0.000 1.039 36 Y CB 2.249 40.886 38.460 0.294 0.000 1.271 36 Y HN 0.314 8.594 8.280 -0.000 0.000 0.467 37 Q N 2.407 122.294 119.800 0.146 0.000 2.340 37 Q HA 0.421 4.770 4.340 0.016 0.000 0.268 37 Q C -1.586 174.387 176.000 -0.045 0.000 1.031 37 Q CA -0.866 54.819 55.803 -0.198 0.000 0.804 37 Q CB 1.949 30.494 28.738 -0.321 0.000 1.286 37 Q HN 0.796 9.066 8.270 -0.000 0.000 0.448 38 Q N 3.712 123.479 119.800 -0.055 0.000 2.327 38 Q HA 0.368 4.717 4.340 0.016 0.000 0.270 38 Q C -1.474 174.522 176.000 -0.007 0.000 1.022 38 Q CA -0.531 55.282 55.803 0.016 0.000 0.773 38 Q CB 1.397 30.196 28.738 0.102 0.000 1.251 38 Q HN 0.517 8.787 8.270 -0.000 0.000 0.457 39 K N 2.217 122.617 120.400 -0.001 0.000 2.118 39 K HA 0.174 4.503 4.320 0.016 0.000 0.267 39 K C -0.550 176.067 176.600 0.028 0.000 0.991 39 K CA -0.762 55.538 56.287 0.021 0.000 0.916 39 K CB 1.051 33.569 32.500 0.031 0.000 1.041 39 K HN 0.527 8.777 8.250 -0.000 0.000 0.455 40 Q N 1.158 120.981 119.800 0.038 0.000 3.752 40 Q HA -0.169 4.180 4.340 0.016 0.000 0.392 40 Q C 0.437 176.449 176.000 0.020 0.000 1.028 40 Q CA 1.764 57.586 55.803 0.032 0.000 1.306 40 Q CB -0.893 27.866 28.738 0.034 0.000 1.018 40 Q HN 0.833 9.103 8.270 -0.000 0.000 0.460 41 G N 3.165 111.974 108.800 0.013 0.000 2.323 41 G HA2 -0.330 3.640 3.960 0.016 0.000 0.292 41 G HA3 -0.330 3.640 3.960 0.016 0.000 0.292 41 G C -0.330 174.568 174.900 -0.003 0.000 1.040 41 G CA 0.701 45.802 45.100 0.002 0.000 0.942 41 G HN 0.533 8.823 8.290 -0.000 0.000 0.506 42 K N -0.752 119.645 120.400 -0.005 0.000 2.433 42 K HA 0.644 4.974 4.320 0.016 0.000 0.252 42 K C 0.091 176.676 176.600 -0.025 0.000 1.015 42 K CA -0.775 55.507 56.287 -0.010 0.000 0.860 42 K CB 1.454 33.955 32.500 0.001 0.000 1.359 42 K HN 0.092 8.342 8.250 -0.000 0.000 0.452 43 S N 2.231 117.913 115.700 -0.029 0.000 2.580 43 S HA 0.235 4.715 4.470 0.016 0.000 0.274 43 S C -2.375 172.202 174.600 -0.040 0.000 1.329 43 S CA -0.965 57.206 58.200 -0.050 0.000 1.036 43 S CB 0.446 63.621 63.200 -0.041 0.000 0.919 43 S HN 0.296 8.606 8.310 -0.000 0.000 0.515 44 P HA 0.172 4.592 4.420 -0.000 0.000 0.269 44 P C -1.023 176.306 177.300 0.049 0.000 1.215 44 P CA -0.173 62.912 63.100 -0.025 0.000 0.780 44 P CB 0.337 31.933 31.700 -0.172 0.000 0.898 45 Q N 1.085 120.964 119.800 0.132 0.000 2.337 45 Q HA 0.521 4.871 4.340 0.016 0.000 0.270 45 Q C -0.939 175.208 176.000 0.244 0.000 1.043 45 Q CA -0.992 54.893 55.803 0.136 0.000 0.794 45 Q CB 1.768 30.539 28.738 0.056 0.000 1.281 45 Q HN 0.283 8.553 8.270 -0.000 0.000 0.446 46 L N 3.213 124.596 121.223 0.267 0.000 2.410 46 L HA 0.122 4.472 4.340 0.016 0.000 0.273 46 L C -0.585 176.339 176.870 0.089 0.000 1.152 46 L CA 0.613 55.589 54.840 0.226 0.000 0.855 46 L CB 0.238 42.418 42.059 0.202 0.000 1.129 46 L HN 0.826 9.056 8.230 -0.000 0.000 0.463 47 L N 4.711 125.955 121.223 0.034 0.000 2.488 47 L HA 0.333 4.682 4.340 0.016 0.000 0.186 47 L C -0.188 176.708 176.870 0.043 0.000 1.124 47 L CA -0.056 54.758 54.840 -0.045 0.000 0.838 47 L CB -0.009 41.943 42.059 -0.179 0.000 1.107 47 L HN 0.368 8.598 8.230 -0.000 0.000 0.494 48 V N -0.366 119.613 119.914 0.108 0.000 2.735 48 V HA 0.414 4.544 4.120 0.016 0.000 0.310 48 V C -1.283 174.925 176.094 0.191 0.000 1.061 48 V CA -0.737 61.645 62.300 0.136 0.000 0.913 48 V CB 1.703 33.639 31.823 0.187 0.000 1.005 48 V HN 0.262 8.452 8.190 -0.000 0.000 0.428 49 Y N 1.707 122.050 120.300 0.073 0.000 2.581 49 Y HA 0.728 5.287 4.550 0.015 0.000 0.345 49 Y C -0.455 175.543 175.900 0.164 0.000 1.036 49 Y CA -2.117 56.014 58.100 0.052 0.000 1.042 49 Y CB 0.855 39.302 38.460 -0.022 0.000 1.289 49 Y HN 0.520 8.800 8.280 -0.000 0.000 0.471 50 Y N 2.120 122.471 120.300 0.085 0.000 3.389 50 Y HA -0.318 4.241 4.550 0.016 0.000 0.213 50 Y C 1.014 176.896 175.900 -0.030 0.000 1.272 50 Y CA 1.357 59.460 58.100 0.005 0.000 1.444 50 Y CB -1.818 36.634 38.460 -0.014 0.000 1.445 50 Y HN 1.117 9.397 8.280 -0.000 0.000 0.583 51 T N -2.947 111.573 114.554 -0.057 0.000 11.905 51 T HA -0.371 3.989 4.350 0.016 0.000 0.415 51 T C 1.110 175.858 174.700 0.081 0.000 1.473 51 T CA 3.449 65.561 62.100 0.020 0.000 2.431 51 T CB -1.335 67.507 68.868 -0.044 0.000 2.843 51 T HN 1.068 9.308 8.240 -0.000 0.000 0.889 52 T N -1.972 112.571 114.554 -0.019 0.000 2.966 52 T HA 0.276 4.636 4.350 0.016 0.000 0.254 52 T C 0.677 175.329 174.700 -0.079 0.000 0.961 52 T CA 0.697 62.785 62.100 -0.020 0.000 0.915 52 T CB 0.283 69.132 68.868 -0.032 0.000 1.186 52 T HN 0.428 8.668 8.240 -0.000 0.000 0.505 53 T N 3.937 118.369 114.554 -0.204 0.000 2.888 53 T HA 0.465 4.824 4.350 0.016 0.000 0.301 53 T C -0.317 174.180 174.700 -0.338 0.000 1.001 53 T CA -0.351 61.534 62.100 -0.360 0.000 1.147 53 T CB 0.509 68.955 68.868 -0.703 0.000 0.931 53 T HN 0.079 8.319 8.240 -0.000 0.000 0.541 54 L N 3.138 124.278 121.223 -0.139 0.000 2.349 54 L HA 0.485 4.835 4.340 0.016 0.000 0.275 54 L C 0.769 177.697 176.870 0.096 0.000 1.115 54 L CA -0.116 54.719 54.840 -0.008 0.000 0.820 54 L CB 0.391 42.471 42.059 0.035 0.000 1.135 54 L HN 0.826 9.056 8.230 -0.000 0.000 0.445 55 A N 2.698 125.620 122.820 0.170 0.000 2.498 55 A HA 0.129 4.459 4.320 0.016 0.000 0.239 55 A C -0.027 177.638 177.584 0.136 0.000 1.068 55 A CA -0.500 51.673 52.037 0.227 0.000 0.766 55 A CB -0.208 18.885 19.000 0.155 0.000 1.003 55 A HN 0.697 8.847 8.150 -0.000 0.000 0.497 56 D N 0.935 121.412 120.400 0.128 0.000 2.531 56 D HA 0.345 4.994 4.640 0.016 0.000 0.239 56 D C 1.383 177.723 176.300 0.066 0.000 1.144 56 D CA 2.163 56.214 54.000 0.085 0.000 0.869 56 D CB 0.605 41.446 40.800 0.068 0.000 1.160 56 D HN 1.084 9.454 8.370 -0.000 0.000 0.484 57 G N 1.431 110.267 108.800 0.060 0.000 2.195 57 G HA2 -0.249 3.720 3.960 0.016 0.000 0.246 57 G HA3 -0.249 3.720 3.960 0.016 0.000 0.246 57 G C 0.350 175.286 174.900 0.060 0.000 0.984 57 G CA 0.101 45.233 45.100 0.054 0.000 0.633 57 G HN 0.532 8.822 8.290 -0.000 0.000 0.525 58 V N 3.800 123.753 119.914 0.064 0.000 2.530 58 V HA 0.436 4.566 4.120 0.016 0.000 0.282 58 V C -0.979 175.198 176.094 0.139 0.000 1.048 58 V CA -1.152 61.192 62.300 0.073 0.000 0.997 58 V CB 1.215 33.048 31.823 0.016 0.000 0.987 58 V HN 0.302 8.492 8.190 -0.000 0.000 0.477 59 P HA 0.039 4.459 4.420 -0.000 0.000 0.264 59 P C 0.817 178.242 177.300 0.208 0.000 1.193 59 P CA 0.062 63.276 63.100 0.191 0.000 0.763 59 P CB 0.783 32.605 31.700 0.203 0.000 0.810 60 S N 3.234 118.995 115.700 0.100 0.000 2.528 60 S HA -0.194 4.286 4.470 0.016 0.000 0.244 60 S C 1.529 176.135 174.600 0.010 0.000 0.982 60 S CA 0.504 58.742 58.200 0.063 0.000 0.953 60 S CB -0.803 62.413 63.200 0.026 0.000 0.754 60 S HN 0.634 8.944 8.310 -0.000 0.000 0.529 61 R N -0.315 120.157 120.500 -0.048 0.000 2.285 61 R HA 0.141 4.490 4.340 0.016 0.000 0.213 61 R C -0.414 175.655 176.300 -0.385 0.000 1.068 61 R CA 0.388 56.354 56.100 -0.222 0.000 1.004 61 R CB -0.534 29.591 30.300 -0.292 0.000 0.873 61 R HN 0.409 8.679 8.270 -0.000 0.000 0.467 62 F N 1.593 121.504 119.950 -0.066 0.000 2.399 62 F HA 0.360 4.896 4.527 0.015 0.000 0.334 62 F C 0.224 175.970 175.800 -0.089 0.000 1.097 62 F CA -0.494 57.450 58.000 -0.093 0.000 1.076 62 F CB 1.864 40.828 39.000 -0.060 0.000 1.162 62 F HN 0.043 8.343 8.300 -0.000 0.000 0.495 63 S N 0.908 116.634 115.700 0.043 0.000 2.572 63 S HA 0.794 5.274 4.470 0.016 0.000 0.274 63 S C -0.692 173.883 174.600 -0.042 0.000 1.150 63 S CA -0.948 57.249 58.200 -0.004 0.000 0.944 63 S CB 1.344 64.518 63.200 -0.044 0.000 1.071 63 S HN 0.937 9.247 8.310 -0.000 0.000 0.479 64 G N 1.151 109.945 108.800 -0.009 0.000 2.400 64 G HA2 0.714 4.684 3.960 0.016 0.000 0.333 64 G HA3 0.714 4.684 3.960 0.016 0.000 0.333 64 G C -0.695 174.236 174.900 0.052 0.000 1.143 64 G CA -0.834 44.279 45.100 0.022 0.000 0.914 64 G HN 1.240 9.530 8.290 -0.000 0.000 0.480 65 S N -0.831 114.930 115.700 0.101 0.000 2.579 65 S HA 0.962 5.441 4.470 0.016 0.000 0.272 65 S C -0.117 174.541 174.600 0.098 0.000 1.141 65 S CA -0.281 57.956 58.200 0.063 0.000 0.843 65 S CB 1.919 65.118 63.200 -0.003 0.000 1.122 65 S HN 2.232 10.542 8.310 -0.000 0.000 0.468 66 G N 0.259 109.045 108.800 -0.023 0.000 2.369 66 G HA2 0.529 4.499 3.960 0.016 0.000 0.295 66 G HA3 0.529 4.499 3.960 0.016 0.000 0.295 66 G C -1.008 173.678 174.900 -0.358 0.000 1.298 66 G CA 0.021 44.969 45.100 -0.253 0.000 0.940 66 G HN 2.135 10.425 8.290 -0.000 0.000 0.536 67 S N -2.050 113.194 115.700 -0.760 0.000 2.633 67 S HA 0.828 5.307 4.470 0.016 0.000 0.271 67 S C 0.982 175.223 174.600 -0.597 0.000 1.112 67 S CA 0.670 58.580 58.200 -0.483 0.000 0.828 67 S CB 1.033 64.082 63.200 -0.251 0.000 1.086 67 S HN 3.025 11.335 8.310 -0.000 0.000 0.461 68 G N 1.623 110.236 108.800 -0.311 0.000 2.675 68 G HA2 -0.329 3.641 3.960 0.016 0.000 0.312 68 G HA3 -0.329 3.641 3.960 0.016 0.000 0.312 68 G C 0.733 175.550 174.900 -0.139 0.000 1.186 68 G CA 1.682 46.623 45.100 -0.265 0.000 0.965 68 G HN 2.256 10.546 8.290 -0.000 0.000 0.548 69 T N -1.879 112.578 114.554 -0.161 0.000 3.084 69 T HA 0.541 4.900 4.350 0.016 0.000 0.270 69 T C 0.495 175.167 174.700 -0.046 0.000 1.008 69 T CA 0.964 63.057 62.100 -0.012 0.000 0.900 69 T CB 0.965 69.803 68.868 -0.049 0.000 1.084 69 T HN 0.613 8.853 8.240 -0.000 0.000 0.538 70 Q N 0.792 120.369 119.800 -0.371 0.000 2.320 70 Q HA 0.468 4.818 4.340 0.016 0.000 0.268 70 Q C -1.973 173.622 176.000 -0.675 0.000 1.023 70 Q CA -0.553 55.054 55.803 -0.327 0.000 0.744 70 Q CB 1.336 29.943 28.738 -0.219 0.000 1.246 70 Q HN 0.484 8.754 8.270 -0.000 0.000 0.462 71 Y N -0.008 120.328 120.300 0.060 0.000 2.576 71 Y HA 0.639 5.195 4.550 0.010 0.000 0.346 71 Y C 0.104 176.166 175.900 0.269 0.000 1.018 71 Y CA -0.605 57.581 58.100 0.143 0.000 1.050 71 Y CB 2.419 40.967 38.460 0.147 0.000 1.280 71 Y HN 0.581 8.861 8.280 -0.000 0.000 0.474 72 S N 0.991 116.954 115.700 0.439 0.000 2.547 72 S HA 0.693 5.172 4.470 0.016 0.000 0.270 72 S C -2.312 172.271 174.600 -0.028 0.000 1.150 72 S CA -0.807 57.559 58.200 0.275 0.000 0.850 72 S CB 1.830 65.076 63.200 0.076 0.000 1.118 72 S HN 0.643 8.953 8.310 -0.000 0.000 0.461 73 L N 1.464 122.387 121.223 -0.501 0.000 2.333 73 L HA 0.731 5.081 4.340 0.016 0.000 0.280 73 L C -0.597 176.016 176.870 -0.429 0.000 1.004 73 L CA -0.246 54.149 54.840 -0.743 0.000 0.820 73 L CB 1.487 42.624 42.059 -1.535 0.000 1.247 73 L HN 0.920 9.150 8.230 -0.000 0.000 0.416 74 K N 5.756 125.985 120.400 -0.286 0.000 2.292 74 K HA 0.609 4.939 4.320 0.016 0.000 0.257 74 K C -1.462 174.970 176.600 -0.280 0.000 0.940 74 K CA -0.563 55.577 56.287 -0.244 0.000 0.811 74 K CB 1.141 33.537 32.500 -0.174 0.000 1.120 74 K HN 0.682 8.932 8.250 -0.000 0.000 0.428 75 I N 3.860 124.218 120.570 -0.353 0.000 2.354 75 I HA 0.228 4.408 4.170 0.016 0.000 0.286 75 I C -0.360 175.528 176.117 -0.383 0.000 1.007 75 I CA -0.859 60.125 61.300 -0.526 0.000 1.167 75 I CB 1.338 38.990 38.000 -0.581 0.000 1.320 75 I HN 0.405 8.615 8.210 -0.000 0.000 0.458 76 N N 4.799 123.289 118.700 -0.350 0.000 2.414 76 N HA 0.160 4.910 4.740 0.016 0.000 0.256 76 N C -0.342 175.028 175.510 -0.232 0.000 1.029 76 N CA 0.017 52.924 53.050 -0.238 0.000 0.948 76 N CB 1.620 39.998 38.487 -0.181 0.000 1.102 76 N HN 0.592 8.972 8.380 -0.000 0.000 0.496 77 S N 1.332 116.919 115.700 -0.188 0.000 3.734 77 S HA -0.152 4.328 4.470 0.016 0.000 0.531 77 S C 0.238 174.723 174.600 -0.191 0.000 0.757 77 S CA -0.189 57.918 58.200 -0.155 0.000 1.388 77 S CB -0.997 62.131 63.200 -0.119 0.000 0.878 77 S HN 0.462 8.772 8.310 -0.000 0.000 0.735 78 L N 2.974 124.069 121.223 -0.213 0.000 2.578 78 L HA -0.000 4.349 4.340 0.016 0.000 0.279 78 L C 1.072 177.835 176.870 -0.177 0.000 1.227 78 L CA 0.540 55.215 54.840 -0.274 0.000 0.900 78 L CB 0.265 42.115 42.059 -0.348 0.000 1.144 78 L HN 0.504 8.734 8.230 -0.000 0.000 0.496 79 Q N 5.452 125.152 119.800 -0.166 0.000 2.204 79 Q HA 0.288 4.638 4.340 0.016 0.000 0.254 79 Q C -1.552 174.448 176.000 0.000 0.000 0.981 79 Q CA -1.898 53.877 55.803 -0.046 0.000 0.897 79 Q CB 1.119 29.847 28.738 -0.016 0.000 1.273 79 Q HN 0.359 8.629 8.270 -0.000 0.000 0.464 80 P HA -0.154 4.266 4.420 -0.000 0.000 0.225 80 P C 0.572 178.068 177.300 0.325 0.000 1.148 80 P CA 1.221 64.518 63.100 0.329 0.000 0.779 80 P CB 0.396 32.231 31.700 0.224 0.000 0.780 81 E N -0.370 119.933 120.200 0.171 0.000 2.437 81 E HA -0.021 4.339 4.350 0.016 0.000 0.189 81 E C 0.211 176.904 176.600 0.155 0.000 1.054 81 E CA 0.212 56.710 56.400 0.163 0.000 0.874 81 E CB -0.461 29.311 29.700 0.120 0.000 1.011 81 E HN 0.130 8.490 8.360 -0.000 0.000 0.474 82 D N 0.245 120.691 120.400 0.077 0.000 2.366 82 D HA 0.093 4.742 4.640 0.016 0.000 0.205 82 D C -0.186 176.187 176.300 0.121 0.000 1.022 82 D CA 0.012 54.069 54.000 0.096 0.000 0.868 82 D CB -0.096 40.654 40.800 -0.083 0.000 0.953 82 D HN 0.099 8.469 8.370 -0.000 0.000 0.514 83 F N 0.878 120.941 119.950 0.189 0.000 2.578 83 F HA 0.424 4.960 4.527 0.016 0.000 0.376 83 F C 1.577 177.471 175.800 0.155 0.000 1.085 83 F CA 0.649 58.755 58.000 0.176 0.000 1.260 83 F CB 0.764 39.826 39.000 0.103 0.000 1.095 83 F HN -0.061 8.239 8.300 -0.000 0.000 0.573 84 G N 0.940 109.949 108.800 0.349 0.000 2.336 84 G HA2 0.341 4.311 3.960 0.016 0.000 0.286 84 G HA3 0.341 4.311 3.960 0.016 0.000 0.286 84 G C -1.658 173.323 174.900 0.135 0.000 1.269 84 G CA -0.944 44.250 45.100 0.157 0.000 0.873 84 G HN 0.523 8.813 8.290 -0.000 0.000 0.494 85 S N -0.583 115.108 115.700 -0.016 0.000 2.509 85 S HA 0.762 5.241 4.470 0.016 0.000 0.297 85 S C -1.444 173.002 174.600 -0.256 0.000 1.118 85 S CA -0.246 57.931 58.200 -0.038 0.000 1.074 85 S CB 1.159 64.349 63.200 -0.017 0.000 1.038 85 S HN 0.417 8.727 8.310 -0.000 0.000 0.498 86 Y N 1.059 121.271 120.300 -0.146 0.000 2.429 86 Y HA 0.598 5.157 4.550 0.015 0.000 0.342 86 Y C -0.732 175.081 175.900 -0.145 0.000 1.004 86 Y CA -0.719 57.398 58.100 0.027 0.000 1.075 86 Y CB 1.226 39.765 38.460 0.132 0.000 1.214 86 Y HN 0.585 8.865 8.280 -0.000 0.000 0.455 87 Y N 0.759 121.380 120.300 0.534 0.000 2.492 87 Y HA 0.573 5.132 4.550 0.014 0.000 0.346 87 Y C -0.404 175.745 175.900 0.415 0.000 0.997 87 Y CA -1.425 56.955 58.100 0.466 0.000 1.025 87 Y CB 1.644 40.350 38.460 0.411 0.000 1.263 87 Y HN 0.736 9.016 8.280 -0.000 0.000 0.454 88 c N 1.149 119.901 118.600 0.252 0.000 2.454 88 c HA 0.893 5.473 4.570 0.016 0.000 0.336 88 c C -0.751 173.382 174.090 0.072 0.000 1.189 88 c CA -0.754 55.380 56.329 -0.326 0.000 1.877 88 c CB 1.285 43.166 42.510 -1.048 0.000 2.348 88 c HN 0.914 9.144 8.230 -0.000 0.000 0.508 89 Q N 1.628 121.413 119.800 -0.026 0.000 2.320 89 Q HA 0.378 4.727 4.340 0.016 0.000 0.272 89 Q C -1.250 174.716 176.000 -0.056 0.000 1.023 89 Q CA -0.248 55.482 55.803 -0.121 0.000 0.855 89 Q CB 1.629 30.257 28.738 -0.183 0.000 1.367 89 Q HN 1.066 9.336 8.270 -0.000 0.000 0.406 90 H N 1.677 120.619 119.070 -0.213 0.000 2.517 90 H HA 0.426 4.997 4.556 0.025 0.000 0.346 90 H C -1.075 174.143 175.328 -0.183 0.000 1.222 90 H CA -0.581 55.445 56.048 -0.036 0.000 1.314 90 H CB 0.835 30.588 29.762 -0.015 0.000 1.609 90 H HN 0.648 8.928 8.280 -0.000 0.000 0.571 91 F N 0.442 120.429 119.950 0.061 0.000 2.777 91 F HA 0.118 4.656 4.527 0.019 0.000 0.361 91 F C 1.103 176.896 175.800 -0.012 0.000 1.254 91 F CA -0.807 57.154 58.000 -0.065 0.000 1.181 91 F CB 0.122 39.127 39.000 0.008 0.000 1.082 91 F HN 0.669 8.969 8.300 -0.000 0.000 0.510 92 W N 1.225 122.665 121.300 0.234 0.000 2.523 92 W HA 0.147 4.809 4.660 0.004 0.000 0.278 92 W C 0.053 176.596 176.519 0.041 0.000 1.236 92 W CA 1.362 58.799 57.345 0.153 0.000 1.306 92 W CB 0.442 30.116 29.460 0.356 0.000 1.101 92 W HN 0.161 8.341 8.180 -0.000 0.000 0.577 93 S N -0.337 115.331 115.700 -0.054 0.000 2.588 93 S HA 0.355 4.835 4.470 0.016 0.000 0.269 93 S C -0.594 173.941 174.600 -0.109 0.000 1.157 93 S CA -0.491 57.583 58.200 -0.209 0.000 0.824 93 S CB 1.617 64.731 63.200 -0.144 0.000 1.126 93 S HN 0.070 8.380 8.310 -0.000 0.000 0.464 94 T N -0.086 114.384 114.554 -0.141 0.000 2.882 94 T HA 0.694 5.054 4.350 0.016 0.000 0.287 94 T C -2.825 171.837 174.700 -0.063 0.000 0.992 94 T CA -1.477 60.543 62.100 -0.133 0.000 1.076 94 T CB 0.108 68.896 68.868 -0.133 0.000 0.961 94 T HN 0.487 8.727 8.240 -0.000 0.000 0.490 95 P HA 0.386 4.806 4.420 -0.000 0.000 0.271 95 P C -0.193 177.006 177.300 -0.168 0.000 1.220 95 P CA -0.562 62.482 63.100 -0.095 0.000 0.768 95 P CB 0.433 32.107 31.700 -0.044 0.000 0.848 96 R N 1.587 121.877 120.500 -0.350 0.000 2.539 96 R HA 0.581 4.930 4.340 0.016 0.000 0.275 96 R C 0.382 176.391 176.300 -0.485 0.000 1.077 96 R CA 0.178 55.859 56.100 -0.698 0.000 1.097 96 R CB 0.151 29.953 30.300 -0.830 0.000 1.018 96 R HN 0.543 8.813 8.270 -0.000 0.000 0.483 97 T N -1.261 113.000 114.554 -0.488 0.000 2.896 97 T HA 0.646 5.005 4.350 0.016 0.000 0.297 97 T C -0.687 173.812 174.700 -0.336 0.000 1.108 97 T CA -0.723 61.249 62.100 -0.214 0.000 1.004 97 T CB 1.061 69.965 68.868 0.061 0.000 1.159 97 T HN 0.180 8.420 8.240 -0.000 0.000 0.499 98 F N 0.146 120.107 119.950 0.019 0.000 2.523 98 F HA 0.719 5.256 4.527 0.018 0.000 0.329 98 F C 1.205 177.076 175.800 0.118 0.000 1.061 98 F CA -0.425 57.617 58.000 0.069 0.000 0.967 98 F CB 1.563 40.582 39.000 0.033 0.000 1.218 98 F HN 0.991 9.291 8.300 -0.000 0.000 0.480 99 G N -0.138 108.890 108.800 0.379 0.000 2.562 99 G HA2 0.396 4.365 3.960 0.016 0.000 0.275 99 G HA3 0.396 4.365 3.960 0.016 0.000 0.275 99 G C 0.909 176.016 174.900 0.345 0.000 1.196 99 G CA -0.282 44.981 45.100 0.271 0.000 0.908 99 G HN 0.917 9.207 8.290 -0.000 0.000 0.524 100 G N -1.308 107.637 108.800 0.242 0.000 2.598 100 G HA2 0.454 4.423 3.960 0.016 0.000 0.215 100 G HA3 0.454 4.423 3.960 0.016 0.000 0.215 100 G C 1.026 176.066 174.900 0.232 0.000 1.131 100 G CA 0.987 46.226 45.100 0.232 0.000 0.785 100 G HN 1.975 10.265 8.290 -0.000 0.000 0.539 101 G N -1.909 106.968 108.800 0.129 0.000 2.712 101 G HA2 0.135 4.104 3.960 0.016 0.000 0.686 101 G HA3 0.135 4.104 3.960 0.016 0.000 0.686 101 G C -0.576 174.282 174.900 -0.070 0.000 1.321 101 G CA -0.336 44.613 45.100 -0.253 0.000 0.813 101 G HN 0.660 8.950 8.290 -0.000 0.000 0.599 102 T N 1.281 115.789 114.554 -0.076 0.000 2.890 102 T HA 0.491 4.851 4.350 0.016 0.000 0.295 102 T C 0.125 174.871 174.700 0.077 0.000 0.993 102 T CA -0.587 61.543 62.100 0.050 0.000 0.979 102 T CB 1.523 70.457 68.868 0.110 0.000 0.967 102 T HN 0.718 8.958 8.240 -0.000 0.000 0.441 103 K N 4.118 124.565 120.400 0.078 0.000 2.250 103 K HA 0.360 4.689 4.320 0.016 0.000 0.280 103 K C -0.499 176.194 176.600 0.155 0.000 1.098 103 K CA -0.703 55.649 56.287 0.110 0.000 0.916 103 K CB 0.233 32.782 32.500 0.081 0.000 1.209 103 K HN 0.389 8.639 8.250 -0.000 0.000 0.461 104 L N 6.211 127.578 121.223 0.240 0.000 2.342 104 L HA 0.146 4.495 4.340 0.016 0.000 0.285 104 L C -0.455 176.655 176.870 0.400 0.000 1.095 104 L CA 0.420 55.434 54.840 0.291 0.000 0.843 104 L CB 0.291 42.544 42.059 0.323 0.000 1.201 104 L HN 0.623 8.853 8.230 -0.000 0.000 0.445 105 E N 4.680 125.060 120.200 0.301 0.000 2.244 105 E HA 0.324 4.684 4.350 0.016 0.000 0.266 105 E C -0.652 175.916 176.600 -0.052 0.000 0.914 105 E CA -1.132 55.344 56.400 0.127 0.000 0.794 105 E CB 2.150 31.872 29.700 0.037 0.000 1.210 105 E HN 0.329 8.689 8.360 -0.000 0.000 0.414 106 I N 2.352 122.573 120.570 -0.582 0.000 2.556 106 I HA 0.032 4.212 4.170 0.016 0.000 0.284 106 I C 0.517 176.486 176.117 -0.246 0.000 1.114 106 I CA 0.354 61.197 61.300 -0.760 0.000 1.418 106 I CB 0.608 38.015 38.000 -0.989 0.000 1.394 106 I HN 0.684 8.894 8.210 -0.000 0.000 0.552 107 K N 0.000 120.338 120.400 -0.104 0.000 2.780 107 K HA 0.000 4.330 4.320 0.016 0.000 0.191 107 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 107 K CB 0.000 32.511 32.500 0.018 0.000 1.064 107 K HN 0.000 8.250 8.250 -0.000 0.000 0.543