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 1brg_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTLDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 4.120 4.120 0.000 0.000 0.244 3 V C 0.000 176.040 176.094 -0.091 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 3 V CB 0.000 31.823 31.823 0.000 0.000 1.184 4 I N 3.538 124.036 120.570 -0.120 0.000 2.291 4 I HA 0.498 4.668 4.170 -0.001 0.000 0.290 4 I C 0.548 176.642 176.117 -0.040 0.000 1.050 4 I CA -0.037 61.206 61.300 -0.096 0.000 1.245 4 I CB 0.672 38.565 38.000 -0.180 0.000 1.405 4 I HN 0.663 8.873 8.210 0.000 0.000 0.478 5 N N 2.971 121.665 118.700 -0.010 0.000 2.081 5 N HA -0.028 4.711 4.740 -0.001 0.000 0.230 5 N C 0.049 175.594 175.510 0.058 0.000 1.351 5 N CA -0.259 52.819 53.050 0.048 0.000 0.840 5 N CB 0.395 38.867 38.487 -0.025 0.000 1.189 5 N HN 0.447 8.827 8.380 0.000 0.000 0.503 6 T N -1.392 113.181 114.554 0.032 0.000 2.882 6 T HA 0.288 4.638 4.350 -0.001 0.000 0.287 6 T C 1.428 176.152 174.700 0.039 0.000 1.014 6 T CA -0.692 61.425 62.100 0.028 0.000 1.049 6 T CB 1.349 70.226 68.868 0.015 0.000 1.001 6 T HN -0.089 8.151 8.240 0.000 0.000 0.525 7 L N 0.903 122.146 121.223 0.033 0.000 1.971 7 L HA -0.095 4.244 4.340 -0.001 0.000 0.215 7 L C 2.153 179.043 176.870 0.034 0.000 1.072 7 L CA 1.974 56.835 54.840 0.035 0.000 0.758 7 L CB -1.277 40.797 42.059 0.025 0.000 0.889 7 L HN 0.768 8.998 8.230 0.000 0.000 0.433 8 D N -0.885 119.532 120.400 0.028 0.000 2.117 8 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 8 D C 2.013 178.338 176.300 0.041 0.000 0.982 8 D CA 1.346 55.363 54.000 0.029 0.000 0.828 8 D CB -0.274 40.538 40.800 0.020 0.000 0.967 8 D HN 0.516 8.886 8.370 0.000 0.000 0.464 9 G N 1.190 110.015 108.800 0.042 0.000 2.514 9 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 9 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 9 G C 1.881 176.830 174.900 0.082 0.000 1.198 9 G CA 1.200 46.334 45.100 0.058 0.000 0.780 9 G HN 0.239 8.529 8.290 0.000 0.000 0.565 10 V N 1.556 121.497 119.914 0.045 0.000 2.358 10 V HA -0.051 4.068 4.120 -0.001 0.000 0.246 10 V C 3.317 179.437 176.094 0.043 0.000 1.047 10 V CA 1.863 64.175 62.300 0.021 0.000 1.035 10 V CB -0.958 30.855 31.823 -0.017 0.000 0.658 10 V HN 0.508 8.698 8.190 0.000 0.000 0.452 11 A N 0.241 123.086 122.820 0.041 0.000 1.865 11 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 11 A C 2.032 179.639 177.584 0.038 0.000 1.191 11 A CA 2.271 54.334 52.037 0.044 0.000 0.623 11 A CB -0.705 18.323 19.000 0.046 0.000 0.826 11 A HN 0.525 8.675 8.150 0.000 0.000 0.444 12 D N -1.963 118.466 120.400 0.049 0.000 2.117 12 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 12 D C 1.694 178.001 176.300 0.011 0.000 0.982 12 D CA 1.348 55.358 54.000 0.017 0.000 0.828 12 D CB -0.468 40.349 40.800 0.027 0.000 0.967 12 D HN 0.562 8.932 8.370 0.000 0.000 0.464 13 Y N 1.371 121.657 120.300 -0.022 0.000 2.114 13 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 13 Y C 2.288 178.143 175.900 -0.075 0.000 1.165 13 Y CA 1.392 59.522 58.100 0.049 0.000 1.148 13 Y CB -0.442 38.036 38.460 0.029 0.000 0.972 13 Y HN -0.078 8.202 8.280 0.000 0.000 0.504 14 L N -0.266 120.972 121.223 0.024 0.000 2.046 14 L HA -0.291 4.049 4.340 -0.001 0.000 0.208 14 L C 2.520 179.017 176.870 -0.621 0.000 1.077 14 L CA 1.720 56.430 54.840 -0.217 0.000 0.747 14 L CB -0.550 41.443 42.059 -0.111 0.000 0.896 14 L HN 0.289 8.519 8.230 0.000 0.000 0.432 15 Q N -1.189 118.362 119.800 -0.414 0.000 2.224 15 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 15 Q C 1.947 177.496 176.000 -0.751 0.000 0.970 15 Q CA 1.754 57.268 55.803 -0.482 0.000 0.865 15 Q CB 0.038 28.680 28.738 -0.160 0.000 0.922 15 Q HN 0.547 8.817 8.270 0.000 0.000 0.445 16 T N -0.745 113.379 114.554 -0.716 0.000 2.914 16 T HA -0.041 4.308 4.350 -0.001 0.000 0.240 16 T C 1.145 175.162 174.700 -1.138 0.000 1.025 16 T CA 0.706 62.283 62.100 -0.871 0.000 1.198 16 T CB -0.377 68.050 68.868 -0.735 0.000 0.892 16 T HN 0.235 8.475 8.240 0.000 0.000 0.417 17 Y N 0.798 120.584 120.300 -0.858 0.000 2.583 17 Y HA 0.120 4.669 4.550 -0.002 0.000 0.293 17 Y C 0.747 176.330 175.900 -0.528 0.000 1.157 17 Y CA 0.160 57.851 58.100 -0.682 0.000 1.315 17 Y CB -0.833 37.158 38.460 -0.781 0.000 1.021 17 Y HN 0.476 8.756 8.280 0.000 0.000 0.536 18 H N -0.342 118.471 119.070 -0.429 0.000 2.820 18 H HA -0.220 4.335 4.556 -0.001 0.000 0.295 18 H C -0.008 175.257 175.328 -0.105 0.000 1.187 18 H CA 0.935 56.597 56.048 -0.643 0.000 1.144 18 H CB -1.498 28.085 29.762 -0.298 0.000 1.354 18 H HN 0.464 8.744 8.280 0.000 0.000 0.395 19 K N -0.927 119.502 120.400 0.050 0.000 2.615 19 K HA 0.546 4.865 4.320 -0.001 0.000 0.291 19 K C -1.127 175.589 176.600 0.193 0.000 1.017 19 K CA -1.114 55.293 56.287 0.200 0.000 0.882 19 K CB 1.644 34.263 32.500 0.198 0.000 1.522 19 K HN 0.017 8.267 8.250 0.000 0.000 0.412 20 L N 1.269 122.565 121.223 0.123 0.000 2.439 20 L HA 0.386 4.725 4.340 -0.001 0.000 0.261 20 L C -2.045 174.850 176.870 0.042 0.000 1.153 20 L CA -2.087 52.744 54.840 -0.016 0.000 0.808 20 L CB 0.694 42.650 42.059 -0.172 0.000 1.126 20 L HN 0.541 8.771 8.230 0.000 0.000 0.460 21 P HA 0.037 4.457 4.420 0.000 0.000 0.269 21 P C -0.306 176.987 177.300 -0.012 0.000 1.215 21 P CA -0.279 62.576 63.100 -0.410 0.000 0.780 21 P CB 0.465 31.813 31.700 -0.587 0.000 0.898 22 D N 0.749 121.123 120.400 -0.043 0.000 2.315 22 D HA -0.156 4.483 4.640 -0.001 0.000 0.211 22 D C 1.149 177.433 176.300 -0.027 0.000 0.977 22 D CA 1.125 55.120 54.000 -0.009 0.000 0.894 22 D CB -0.503 40.278 40.800 -0.032 0.000 0.910 22 D HN 0.502 8.872 8.370 0.000 0.000 0.490 23 N N -0.319 118.331 118.700 -0.084 0.000 2.383 23 N HA -0.132 4.607 4.740 -0.001 0.000 0.192 23 N C -0.346 174.973 175.510 -0.319 0.000 1.141 23 N CA -0.039 52.894 53.050 -0.195 0.000 0.851 23 N CB -0.171 38.153 38.487 -0.272 0.000 0.976 23 N HN 0.153 8.533 8.380 0.000 0.000 0.465 24 Y N 1.169 121.429 120.300 -0.066 0.000 2.387 24 Y HA 0.562 5.111 4.550 -0.002 0.000 0.336 24 Y C 0.592 176.474 175.900 -0.030 0.000 1.067 24 Y CA -1.045 57.025 58.100 -0.049 0.000 1.114 24 Y CB 1.496 39.939 38.460 -0.028 0.000 1.208 24 Y HN -0.025 8.255 8.280 0.000 0.000 0.458 25 I N -1.255 119.387 120.570 0.120 0.000 2.994 25 I HA 0.688 4.857 4.170 -0.001 0.000 0.306 25 I C -0.281 175.880 176.117 0.072 0.000 1.195 25 I CA -1.149 60.193 61.300 0.070 0.000 1.001 25 I CB 2.233 40.237 38.000 0.008 0.000 1.244 25 I HN 0.544 8.754 8.210 0.000 0.000 0.437 26 T N -0.128 114.473 114.554 0.080 0.000 2.788 26 T HA 0.360 4.709 4.350 -0.001 0.000 0.280 26 T C 0.761 175.510 174.700 0.083 0.000 0.984 26 T CA -0.442 61.711 62.100 0.089 0.000 0.972 26 T CB 1.228 70.155 68.868 0.099 0.000 1.039 26 T HN 0.782 9.022 8.240 0.000 0.000 0.530 27 K N 0.294 120.771 120.400 0.128 0.000 2.097 27 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 27 K C 2.796 179.556 176.600 0.267 0.000 1.049 27 K CA 1.637 58.066 56.287 0.237 0.000 0.933 27 K CB -0.306 32.372 32.500 0.298 0.000 0.717 27 K HN 0.746 8.996 8.250 0.000 0.000 0.442 28 S N 1.022 116.825 115.700 0.171 0.000 2.357 28 S HA -0.143 4.326 4.470 -0.001 0.000 0.221 28 S C 1.831 176.507 174.600 0.125 0.000 1.031 28 S CA 0.916 59.198 58.200 0.137 0.000 0.982 28 S CB -0.304 62.952 63.200 0.094 0.000 0.853 28 S HN 0.277 8.587 8.310 0.000 0.000 0.458 29 E N 2.101 122.363 120.200 0.103 0.000 2.085 29 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 29 E C 2.442 179.103 176.600 0.101 0.000 0.994 29 E CA 1.102 57.553 56.400 0.084 0.000 0.801 29 E CB -0.500 29.237 29.700 0.062 0.000 0.743 29 E HN 0.694 9.054 8.360 0.000 0.000 0.453 30 A N 1.169 124.062 122.820 0.122 0.000 1.908 30 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 30 A C 2.066 179.846 177.584 0.325 0.000 1.181 30 A CA 1.603 53.743 52.037 0.172 0.000 0.627 30 A CB -0.458 18.570 19.000 0.047 0.000 0.818 30 A HN 0.195 8.345 8.150 0.000 0.000 0.445 31 Q N -0.962 119.036 119.800 0.330 0.000 2.119 31 Q HA -0.045 4.294 4.340 -0.001 0.000 0.201 31 Q C 2.429 178.500 176.000 0.118 0.000 0.972 31 Q CA 1.197 57.125 55.803 0.208 0.000 0.847 31 Q CB -0.344 28.468 28.738 0.123 0.000 0.903 31 Q HN 0.695 8.965 8.270 0.000 0.000 0.433 32 A N 0.734 123.617 122.820 0.106 0.000 1.933 32 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 32 A C 1.914 179.540 177.584 0.070 0.000 1.175 32 A CA 1.068 53.147 52.037 0.070 0.000 0.628 32 A CB -0.585 18.452 19.000 0.062 0.000 0.814 32 A HN 0.320 8.470 8.150 0.000 0.000 0.444 33 L N -1.503 119.773 121.223 0.088 0.000 2.551 33 L HA 0.106 4.445 4.340 -0.001 0.000 0.228 33 L C 1.631 178.552 176.870 0.086 0.000 1.153 33 L CA 0.664 55.550 54.840 0.077 0.000 0.851 33 L CB -0.192 41.913 42.059 0.075 0.000 0.959 33 L HN 0.633 8.863 8.230 0.000 0.000 0.451 34 G N -1.713 107.149 108.800 0.103 0.000 2.159 34 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.170 34 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.170 34 G C -0.298 174.679 174.900 0.128 0.000 1.007 34 G CA -0.484 44.668 45.100 0.087 0.000 0.672 34 G HN 0.245 8.535 8.290 0.000 0.000 0.507 35 W N 1.851 123.146 121.300 -0.008 0.000 2.368 35 W HA 0.558 5.217 4.660 -0.001 0.000 0.316 35 W C -0.285 176.228 176.519 -0.009 0.000 1.375 35 W CA -0.722 56.613 57.345 -0.017 0.000 1.261 35 W CB 0.976 30.423 29.460 -0.021 0.000 1.298 35 W HN 0.255 8.435 8.180 0.000 0.000 0.539 36 V N 9.572 129.179 119.914 -0.511 0.000 2.284 36 V HA 0.272 4.391 4.120 -0.001 0.000 0.274 36 V C 1.167 176.848 176.094 -0.689 0.000 1.023 36 V CA -0.045 61.919 62.300 -0.559 0.000 0.808 36 V CB 0.179 31.870 31.823 -0.221 0.000 1.035 36 V HN 0.881 9.071 8.190 0.000 0.000 0.445 37 A N 3.630 125.822 122.820 -1.046 0.000 1.940 37 A HA -0.181 4.138 4.320 -0.001 0.000 0.221 37 A C 2.231 179.815 177.584 0.000 0.000 1.190 37 A CA 2.688 54.422 52.037 -0.505 0.000 0.647 37 A CB -0.314 18.426 19.000 -0.433 0.000 0.821 37 A HN 0.683 8.833 8.150 0.000 0.000 0.457 38 S N -1.179 114.525 115.700 0.006 0.000 2.515 38 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 38 S C 1.531 176.269 174.600 0.230 0.000 0.987 38 S CA 1.159 59.464 58.200 0.174 0.000 0.936 38 S CB 0.054 63.296 63.200 0.070 0.000 0.766 38 S HN 0.586 8.896 8.310 0.000 0.000 0.528 39 K N 0.054 120.462 120.400 0.012 0.000 2.374 39 K HA 0.373 4.692 4.320 -0.001 0.000 0.202 39 K C 1.028 177.380 176.600 -0.414 0.000 1.040 39 K CA 0.286 56.533 56.287 -0.067 0.000 1.085 39 K CB 0.306 32.781 32.500 -0.042 0.000 0.873 39 K HN 0.452 8.702 8.250 0.000 0.000 0.539 40 G N 3.756 112.118 108.800 -0.730 0.000 2.395 40 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.300 40 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.300 40 G C 0.441 175.166 174.900 -0.292 0.000 0.998 40 G CA 0.718 45.271 45.100 -0.912 0.000 1.046 40 G HN 0.579 8.869 8.290 0.000 0.000 0.513 41 N N -0.494 118.192 118.700 -0.024 0.000 2.230 41 N HA 0.129 4.868 4.740 -0.001 0.000 0.202 41 N C 1.812 177.404 175.510 0.136 0.000 1.119 41 N CA 0.373 53.455 53.050 0.054 0.000 0.851 41 N CB 0.017 38.533 38.487 0.048 0.000 0.990 41 N HN 0.475 8.855 8.380 0.000 0.000 0.497 42 L N 1.152 122.479 121.223 0.173 0.000 2.051 42 L HA -0.137 4.203 4.340 -0.001 0.000 0.214 42 L C 2.234 179.119 176.870 0.025 0.000 1.076 42 L CA 2.158 56.993 54.840 -0.009 0.000 0.758 42 L CB -0.795 41.004 42.059 -0.434 0.000 0.890 42 L HN 0.286 8.516 8.230 0.000 0.000 0.433 43 A N -1.390 121.479 122.820 0.082 0.000 2.067 43 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 43 A C 1.910 179.509 177.584 0.024 0.000 1.158 43 A CA 1.600 53.669 52.037 0.055 0.000 0.661 43 A CB -0.599 18.419 19.000 0.029 0.000 0.801 43 A HN 0.589 8.739 8.150 0.000 0.000 0.452 44 D N -0.379 120.040 120.400 0.031 0.000 2.194 44 D HA -0.068 4.571 4.640 -0.001 0.000 0.204 44 D C 2.089 178.407 176.300 0.030 0.000 0.964 44 D CA 1.712 55.726 54.000 0.024 0.000 0.846 44 D CB -0.037 40.777 40.800 0.024 0.000 0.962 44 D HN 0.491 8.861 8.370 0.000 0.000 0.490 45 V N -1.693 118.250 119.914 0.047 0.000 3.125 45 V HA 0.448 4.568 4.120 -0.001 0.000 0.249 45 V C 1.018 177.131 176.094 0.031 0.000 1.113 45 V CA 0.754 63.085 62.300 0.052 0.000 1.106 45 V CB 0.110 31.988 31.823 0.092 0.000 0.768 45 V HN 0.046 8.236 8.190 0.000 0.000 0.468 46 A N 1.920 124.747 122.820 0.012 0.000 3.355 46 A HA 0.676 4.995 4.320 -0.001 0.000 0.290 46 A C -2.697 174.872 177.584 -0.024 0.000 0.973 46 A CA -1.292 50.735 52.037 -0.016 0.000 0.933 46 A CB -0.160 18.812 19.000 -0.048 0.000 1.138 46 A HN 0.441 8.591 8.150 0.000 0.000 0.490 47 P HA 0.155 4.575 4.420 0.000 0.000 0.262 47 P C 1.161 178.439 177.300 -0.036 0.000 1.182 47 P CA 2.097 65.185 63.100 -0.019 0.000 0.761 47 P CB 0.696 32.386 31.700 -0.017 0.000 0.795 48 G N 1.297 110.072 108.800 -0.041 0.000 2.189 48 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.267 48 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.267 48 G C 0.173 175.017 174.900 -0.093 0.000 0.975 48 G CA 0.309 45.370 45.100 -0.065 0.000 0.644 48 G HN 0.538 8.828 8.290 0.000 0.000 0.537 49 K N 0.812 121.158 120.400 -0.091 0.000 2.098 49 K HA 0.797 5.117 4.320 -0.001 0.000 0.261 49 K C 0.162 176.647 176.600 -0.193 0.000 0.987 49 K CA -0.420 55.769 56.287 -0.162 0.000 0.916 49 K CB 1.537 33.950 32.500 -0.145 0.000 1.039 49 K HN 0.171 8.421 8.250 0.000 0.000 0.455 50 S N 1.302 116.784 115.700 -0.364 0.000 2.568 50 S HA 0.537 5.006 4.470 -0.001 0.000 0.293 50 S C -0.262 174.169 174.600 -0.281 0.000 1.089 50 S CA -0.870 57.093 58.200 -0.395 0.000 0.945 50 S CB 1.137 64.071 63.200 -0.444 0.000 1.077 50 S HN 0.303 8.613 8.310 0.000 0.000 0.485 51 I N 2.408 122.827 120.570 -0.252 0.000 2.496 51 I HA 0.525 4.695 4.170 -0.001 0.000 0.285 51 I C 0.846 177.102 176.117 0.232 0.000 1.080 51 I CA 0.487 61.736 61.300 -0.085 0.000 1.404 51 I CB -0.098 37.773 38.000 -0.216 0.000 1.403 51 I HN 0.831 9.041 8.210 0.000 0.000 0.539 52 G N 2.662 111.625 108.800 0.272 0.000 2.655 52 G HA2 0.505 4.464 3.960 -0.001 0.000 0.296 52 G HA3 0.505 4.464 3.960 -0.001 0.000 0.296 52 G C -0.034 174.961 174.900 0.159 0.000 1.485 52 G CA 0.095 45.312 45.100 0.194 0.000 0.869 52 G HN 0.934 9.224 8.290 0.000 0.000 0.540 53 G N 0.089 108.998 108.800 0.182 0.000 2.184 53 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.206 53 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.206 53 G C -0.120 174.869 174.900 0.148 0.000 0.995 53 G CA 0.282 45.503 45.100 0.202 0.000 0.651 53 G HN 0.784 9.074 8.290 0.000 0.000 0.511 54 D N 0.964 121.449 120.400 0.142 0.000 2.313 54 D HA 0.412 5.051 4.640 -0.001 0.000 0.247 54 D C 1.037 177.402 176.300 0.110 0.000 1.094 54 D CA -0.338 53.733 54.000 0.119 0.000 0.925 54 D CB 1.055 41.935 40.800 0.134 0.000 1.188 54 D HN 0.011 8.381 8.370 0.000 0.000 0.430 55 I N 1.535 122.151 120.570 0.078 0.000 2.710 55 I HA -0.046 4.123 4.170 -0.001 0.000 0.286 55 I C 0.297 176.490 176.117 0.126 0.000 1.181 55 I CA 0.136 61.477 61.300 0.068 0.000 1.430 55 I CB -0.873 37.136 38.000 0.015 0.000 1.367 55 I HN 0.233 8.443 8.210 0.000 0.000 0.577 56 F N 5.900 125.861 119.950 0.019 0.000 2.411 56 F HA 0.270 4.796 4.527 -0.001 0.000 0.352 56 F C 1.385 177.185 175.800 -0.001 0.000 1.123 56 F CA -0.442 57.564 58.000 0.010 0.000 1.044 56 F CB 1.498 40.533 39.000 0.058 0.000 1.135 56 F HN 0.581 8.881 8.300 0.000 0.000 0.461 57 S N 3.536 118.751 115.700 -0.809 0.000 2.428 57 S HA -0.083 4.386 4.470 -0.001 0.000 0.230 57 S C 0.731 174.954 174.600 -0.627 0.000 1.014 57 S CA 0.859 58.732 58.200 -0.545 0.000 0.957 57 S CB -0.595 62.376 63.200 -0.382 0.000 0.784 57 S HN 0.877 9.187 8.310 0.000 0.000 0.499 58 N N 0.949 118.946 118.700 -1.173 0.000 2.648 58 N HA -0.179 4.560 4.740 -0.001 0.000 0.265 58 N C 0.625 175.980 175.510 -0.258 0.000 1.100 58 N CA 1.069 53.863 53.050 -0.427 0.000 0.715 58 N CB -1.748 36.627 38.487 -0.187 0.000 0.881 58 N HN 0.680 9.060 8.380 0.000 0.000 0.548 59 R N 1.221 121.555 120.500 -0.277 0.000 2.090 59 R HA 0.016 4.356 4.340 -0.001 0.000 0.228 59 R C 1.611 177.866 176.300 -0.074 0.000 1.110 59 R CA 1.819 57.823 56.100 -0.161 0.000 0.973 59 R CB -0.707 29.593 30.300 0.000 0.000 0.869 59 R HN 0.769 9.039 8.270 0.000 0.000 0.440 60 E N -0.214 119.969 120.200 -0.028 0.000 2.368 60 E HA 0.274 4.624 4.350 -0.001 0.000 0.188 60 E C 0.823 177.423 176.600 -0.000 0.000 1.061 60 E CA -0.018 56.386 56.400 0.006 0.000 0.933 60 E CB 0.335 30.065 29.700 0.050 0.000 1.091 60 E HN 0.606 8.966 8.360 0.000 0.000 0.458 61 G N 2.266 111.045 108.800 -0.034 0.000 2.225 61 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.272 61 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.272 61 G C 0.982 175.839 174.900 -0.072 0.000 0.996 61 G CA 1.167 46.237 45.100 -0.049 0.000 0.710 61 G HN 0.330 8.620 8.290 0.000 0.000 0.522 62 K N -1.031 119.331 120.400 -0.062 0.000 2.152 62 K HA 0.082 4.401 4.320 -0.001 0.000 0.206 62 K C 1.218 177.623 176.600 -0.324 0.000 1.048 62 K CA 0.688 56.931 56.287 -0.074 0.000 0.933 62 K CB -0.037 32.544 32.500 0.134 0.000 0.721 62 K HN 0.488 8.738 8.250 0.000 0.000 0.447 63 L N 1.754 122.658 121.223 -0.531 0.000 2.334 63 L HA 0.275 4.614 4.340 -0.001 0.000 0.275 63 L C -2.246 174.415 176.870 -0.349 0.000 1.036 63 L CA -2.564 51.762 54.840 -0.856 0.000 0.807 63 L CB 1.006 41.971 42.059 -1.824 0.000 1.231 63 L HN -0.093 8.136 8.230 0.000 0.000 0.438 64 P HA 0.051 4.471 4.420 0.000 0.000 0.266 64 P C -0.141 177.322 177.300 0.272 0.000 1.215 64 P CA -0.053 63.105 63.100 0.097 0.000 0.763 64 P CB 0.575 32.371 31.700 0.160 0.000 0.806 65 G N 2.924 111.816 108.800 0.153 0.000 2.507 65 G HA2 0.530 4.489 3.960 -0.001 0.000 0.271 65 G HA3 0.530 4.489 3.960 -0.001 0.000 0.271 65 G C -0.745 174.202 174.900 0.078 0.000 1.189 65 G CA -0.362 44.822 45.100 0.139 0.000 0.859 65 G HN 0.609 8.899 8.290 0.000 0.000 0.542 66 K N -0.163 120.258 120.400 0.035 0.000 2.610 66 K HA 0.324 4.643 4.320 -0.001 0.000 0.267 66 K C -1.019 175.561 176.600 -0.034 0.000 0.943 66 K CA -0.587 55.695 56.287 -0.008 0.000 0.862 66 K CB 1.550 34.034 32.500 -0.027 0.000 1.376 66 K HN 0.514 8.764 8.250 0.000 0.000 0.412 67 S N 1.343 117.024 115.700 -0.033 0.000 2.505 67 S HA 0.479 4.949 4.470 -0.001 0.000 0.276 67 S C 0.975 175.539 174.600 -0.060 0.000 1.274 67 S CA 1.551 59.727 58.200 -0.040 0.000 1.053 67 S CB 0.511 63.694 63.200 -0.028 0.000 0.919 67 S HN 0.957 9.267 8.310 0.000 0.000 0.490 68 G N 4.072 112.830 108.800 -0.071 0.000 2.254 68 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.225 68 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.225 68 G C 0.201 175.016 174.900 -0.141 0.000 1.003 68 G CA -0.013 45.032 45.100 -0.092 0.000 0.622 68 G HN 0.724 9.014 8.290 0.000 0.000 0.507 69 R N 1.995 122.398 120.500 -0.162 0.000 2.234 69 R HA 0.532 4.871 4.340 -0.001 0.000 0.324 69 R C -0.146 175.985 176.300 -0.282 0.000 1.054 69 R CA 0.644 56.581 56.100 -0.272 0.000 0.912 69 R CB 0.360 30.466 30.300 -0.323 0.000 1.030 69 R HN 0.321 8.591 8.270 0.000 0.000 0.455 70 T N 1.054 115.383 114.554 -0.375 0.000 2.856 70 T HA 0.407 4.756 4.350 -0.001 0.000 0.283 70 T C -0.708 173.707 174.700 -0.475 0.000 1.008 70 T CA -0.736 61.183 62.100 -0.301 0.000 0.997 70 T CB 1.103 69.847 68.868 -0.207 0.000 0.992 70 T HN 0.524 8.764 8.240 0.000 0.000 0.454 71 W N 1.256 122.479 121.300 -0.129 0.000 2.520 71 W HA 0.674 5.333 4.660 -0.001 0.000 0.323 71 W C 0.602 177.019 176.519 -0.170 0.000 1.062 71 W CA -0.948 56.318 57.345 -0.132 0.000 1.215 71 W CB 1.640 31.117 29.460 0.029 0.000 1.340 71 W HN 0.464 8.644 8.180 0.000 0.000 0.516 72 R N 1.544 121.947 120.500 -0.161 0.000 2.837 72 R HA 0.480 4.819 4.340 -0.001 0.000 0.271 72 R C -0.776 175.341 176.300 -0.304 0.000 0.993 72 R CA -1.131 54.751 56.100 -0.363 0.000 0.931 72 R CB 2.552 32.467 30.300 -0.641 0.000 1.206 72 R HN 0.593 8.863 8.270 0.000 0.000 0.474 73 E N 0.489 120.707 120.200 0.029 0.000 2.392 73 E HA 0.824 5.174 4.350 -0.001 0.000 0.269 73 E C -1.594 175.191 176.600 0.307 0.000 0.924 73 E CA -1.277 55.258 56.400 0.225 0.000 0.784 73 E CB 2.281 32.137 29.700 0.261 0.000 1.292 73 E HN 0.553 8.913 8.360 0.000 0.000 0.447 74 A N 1.676 124.648 122.820 0.253 0.000 2.574 74 A HA 0.476 4.795 4.320 -0.001 0.000 0.297 74 A C -1.560 176.117 177.584 0.155 0.000 1.062 74 A CA -0.942 51.167 52.037 0.121 0.000 0.686 74 A CB 1.478 20.346 19.000 -0.221 0.000 1.285 74 A HN 0.618 8.768 8.150 0.000 0.000 0.403 75 D N 0.882 121.421 120.400 0.231 0.000 2.339 75 D HA 0.511 5.150 4.640 -0.001 0.000 0.245 75 D C -0.096 176.340 176.300 0.227 0.000 1.115 75 D CA 0.388 54.496 54.000 0.180 0.000 0.917 75 D CB 0.772 41.637 40.800 0.108 0.000 1.192 75 D HN 0.288 8.658 8.370 0.000 0.000 0.428 76 I N 1.945 122.596 120.570 0.135 0.000 2.569 76 I HA 0.195 4.364 4.170 -0.001 0.000 0.296 76 I C 0.120 176.295 176.117 0.096 0.000 1.028 76 I CA -0.579 60.794 61.300 0.122 0.000 1.082 76 I CB 1.498 39.544 38.000 0.076 0.000 1.264 76 I HN 0.389 8.599 8.210 0.000 0.000 0.429 77 N N 3.285 122.031 118.700 0.077 0.000 2.780 77 N HA -0.288 4.452 4.740 -0.001 0.000 0.248 77 N C -0.679 174.850 175.510 0.031 0.000 1.102 77 N CA 0.611 53.681 53.050 0.033 0.000 0.697 77 N CB -1.666 36.828 38.487 0.012 0.000 1.028 77 N HN 0.620 9.000 8.380 0.000 0.000 0.554 78 Y N 1.064 121.342 120.300 -0.037 0.000 2.313 78 Y HA 0.432 4.981 4.550 -0.001 0.000 0.332 78 Y C 1.741 177.596 175.900 -0.076 0.000 1.071 78 Y CA 0.921 58.989 58.100 -0.052 0.000 1.169 78 Y CB 0.911 39.332 38.460 -0.065 0.000 1.192 78 Y HN 0.201 8.481 8.280 0.000 0.000 0.487 79 T N -0.277 113.687 114.554 -0.983 0.000 3.115 79 T HA 0.357 4.706 4.350 -0.001 0.000 0.256 79 T C 0.051 174.221 174.700 -0.884 0.000 0.970 79 T CA 0.508 62.209 62.100 -0.666 0.000 1.010 79 T CB -0.365 68.305 68.868 -0.330 0.000 1.151 79 T HN 0.768 9.008 8.240 0.000 0.000 0.479 80 S N -0.818 114.278 115.700 -1.007 0.000 2.627 80 S HA 0.637 5.106 4.470 -0.001 0.000 0.268 80 S C 0.287 174.769 174.600 -0.196 0.000 1.130 80 S CA 0.051 57.995 58.200 -0.427 0.000 0.819 80 S CB 0.961 64.048 63.200 -0.188 0.000 1.100 80 S HN 1.883 10.194 8.310 0.000 0.000 0.465 81 G N 0.401 109.212 108.800 0.018 0.000 2.584 81 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.229 81 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.229 81 G C -0.603 174.394 174.900 0.161 0.000 1.320 81 G CA -0.307 44.831 45.100 0.064 0.000 0.891 81 G HN 1.221 9.511 8.290 0.000 0.000 0.573 82 F N 1.658 121.741 119.950 0.222 0.000 2.496 82 F HA 0.468 4.994 4.527 -0.001 0.000 0.344 82 F C 1.870 177.851 175.800 0.302 0.000 1.155 82 F CA 0.258 58.406 58.000 0.245 0.000 1.302 82 F CB 0.497 39.604 39.000 0.178 0.000 1.159 82 F HN 0.487 8.787 8.300 0.000 0.000 0.595 83 R N 1.509 122.282 120.500 0.455 0.000 2.738 83 R HA 0.097 4.436 4.340 -0.001 0.000 0.268 83 R C 0.020 176.504 176.300 0.306 0.000 1.062 83 R CA -0.444 55.846 56.100 0.316 0.000 1.158 83 R CB 0.215 30.625 30.300 0.183 0.000 1.046 83 R HN 0.702 8.972 8.270 0.000 0.000 0.493 84 N N -1.113 117.721 118.700 0.224 0.000 2.593 84 N HA 0.052 4.791 4.740 -0.001 0.000 0.304 84 N C 0.168 175.643 175.510 -0.059 0.000 1.296 84 N CA -0.580 52.534 53.050 0.107 0.000 0.950 84 N CB 0.402 38.940 38.487 0.084 0.000 1.127 84 N HN 0.451 8.831 8.380 0.000 0.000 0.587 85 S N -2.835 112.720 115.700 -0.243 0.000 2.540 85 S HA 0.177 4.646 4.470 -0.001 0.000 0.218 85 S C -0.704 173.615 174.600 -0.468 0.000 0.977 85 S CA -0.533 57.278 58.200 -0.648 0.000 0.918 85 S CB -0.484 62.348 63.200 -0.613 0.000 0.806 85 S HN 0.478 8.788 8.310 0.000 0.000 0.496 86 D N 2.529 122.779 120.400 -0.249 0.000 2.232 86 D HA 0.501 5.141 4.640 -0.001 0.000 0.242 86 D C 0.082 176.307 176.300 -0.126 0.000 1.093 86 D CA -0.167 53.730 54.000 -0.172 0.000 0.845 86 D CB 1.023 41.779 40.800 -0.075 0.000 1.124 86 D HN 0.185 8.555 8.370 0.000 0.000 0.467 87 R N 1.393 121.807 120.500 -0.143 0.000 2.799 87 R HA 0.582 4.921 4.340 -0.001 0.000 0.270 87 R C -0.777 175.531 176.300 0.013 0.000 1.010 87 R CA -0.944 55.118 56.100 -0.063 0.000 0.916 87 R CB 2.022 32.212 30.300 -0.182 0.000 1.228 87 R HN 0.397 8.667 8.270 0.000 0.000 0.469 88 I N 1.468 122.097 120.570 0.097 0.000 2.406 88 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 88 I C -1.201 175.086 176.117 0.284 0.000 0.999 88 I CA -0.773 60.634 61.300 0.180 0.000 1.124 88 I CB 1.246 39.332 38.000 0.144 0.000 1.289 88 I HN 0.355 8.565 8.210 0.000 0.000 0.441 89 L N 8.803 130.218 121.223 0.319 0.000 2.325 89 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 89 L C -1.328 175.900 176.870 0.596 0.000 1.004 89 L CA -0.498 54.532 54.840 0.317 0.000 0.823 89 L CB 1.312 43.360 42.059 -0.018 0.000 1.236 89 L HN 0.501 8.731 8.230 0.000 0.000 0.415 90 Y N 1.095 121.655 120.300 0.434 0.000 2.492 90 Y HA 0.811 5.361 4.550 -0.001 0.000 0.346 90 Y C -0.288 175.666 175.900 0.090 0.000 0.997 90 Y CA -1.487 56.811 58.100 0.331 0.000 1.025 90 Y CB 1.263 39.894 38.460 0.284 0.000 1.263 90 Y HN 0.501 8.781 8.280 0.000 0.000 0.454 91 S N 0.632 116.105 115.700 -0.378 0.000 2.654 91 S HA 0.339 4.808 4.470 -0.001 0.000 0.283 91 S C 0.709 174.810 174.600 -0.832 0.000 1.180 91 S CA -0.130 57.465 58.200 -1.009 0.000 1.021 91 S CB 1.298 63.611 63.200 -1.479 0.000 1.018 91 S HN 0.938 9.248 8.310 0.000 0.000 0.532 92 S N 0.593 115.807 115.700 -0.810 0.000 2.419 92 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 92 S C 0.811 174.863 174.600 -0.914 0.000 1.019 92 S CA 1.212 58.953 58.200 -0.765 0.000 0.982 92 S CB -0.777 62.133 63.200 -0.483 0.000 0.789 92 S HN 0.926 9.236 8.310 0.000 0.000 0.490 93 D N -0.991 118.977 120.400 -0.719 0.000 2.424 93 D HA 0.067 4.706 4.640 -0.001 0.000 0.220 93 D C -0.385 175.772 176.300 -0.238 0.000 1.150 93 D CA -0.736 52.989 54.000 -0.458 0.000 0.831 93 D CB -1.284 39.373 40.800 -0.239 0.000 0.981 93 D HN 0.620 8.990 8.370 0.000 0.000 0.500 94 W N 0.369 121.659 121.300 -0.017 0.000 4.949 94 W HA -0.217 4.443 4.660 -0.001 0.000 0.380 94 W C -0.608 175.955 176.519 0.073 0.000 1.446 94 W CA -0.462 56.921 57.345 0.065 0.000 0.869 94 W CB -2.283 27.237 29.460 0.100 0.000 2.591 94 W HN 0.062 8.242 8.180 0.000 0.000 1.398 95 L N 2.129 123.436 121.223 0.140 0.000 2.292 95 L HA 0.484 4.823 4.340 -0.001 0.000 0.284 95 L C 0.818 177.925 176.870 0.396 0.000 1.065 95 L CA -0.986 54.001 54.840 0.245 0.000 0.806 95 L CB 0.493 42.716 42.059 0.273 0.000 1.175 95 L HN -0.088 8.142 8.230 0.000 0.000 0.431 96 I N 3.244 123.992 120.570 0.295 0.000 2.378 96 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 96 I C -0.634 175.551 176.117 0.114 0.000 0.992 96 I CA -0.496 60.986 61.300 0.304 0.000 1.154 96 I CB 1.113 39.235 38.000 0.204 0.000 1.315 96 I HN 0.431 8.641 8.210 0.000 0.000 0.448 97 Y N 4.489 124.931 120.300 0.237 0.000 2.602 97 Y HA 0.561 5.110 4.550 -0.001 0.000 0.342 97 Y C 0.161 176.152 175.900 0.153 0.000 1.029 97 Y CA -0.928 57.265 58.100 0.155 0.000 1.080 97 Y CB 2.147 40.637 38.460 0.049 0.000 1.284 97 Y HN 0.489 8.769 8.280 0.000 0.000 0.485 98 K N -0.409 120.163 120.400 0.286 0.000 2.385 98 K HA 0.781 5.100 4.320 -0.001 0.000 0.248 98 K C -1.408 175.275 176.600 0.138 0.000 0.955 98 K CA -0.774 55.617 56.287 0.173 0.000 0.816 98 K CB 2.407 34.954 32.500 0.079 0.000 1.250 98 K HN 0.592 8.842 8.250 0.000 0.000 0.434 99 T N 0.116 114.653 114.554 -0.028 0.000 2.876 99 T HA 0.344 4.693 4.350 -0.001 0.000 0.289 99 T C 0.020 174.575 174.700 -0.241 0.000 1.014 99 T CA -0.287 61.644 62.100 -0.281 0.000 0.986 99 T CB 1.449 69.923 68.868 -0.656 0.000 1.021 99 T HN 0.811 9.051 8.240 0.000 0.000 0.458 100 T N -0.263 114.151 114.554 -0.232 0.000 3.058 100 T HA 0.246 4.595 4.350 -0.001 0.000 0.278 100 T C 0.147 174.722 174.700 -0.209 0.000 0.974 100 T CA 0.009 61.997 62.100 -0.187 0.000 0.893 100 T CB 0.040 68.841 68.868 -0.111 0.000 1.138 100 T HN 0.626 8.866 8.240 0.000 0.000 0.529 101 D N 0.102 120.354 120.400 -0.246 0.000 2.819 101 D HA 0.129 4.768 4.640 -0.001 0.000 0.326 101 D C -0.264 175.978 176.300 -0.097 0.000 1.408 101 D CA -0.659 53.245 54.000 -0.160 0.000 0.811 101 D CB -1.340 39.393 40.800 -0.112 0.000 1.148 101 D HN 0.489 8.859 8.370 0.000 0.000 0.457 102 H N -0.028 118.902 119.070 -0.233 0.000 2.847 102 H HA -0.228 4.327 4.556 -0.001 0.000 0.336 102 H C -0.427 174.924 175.328 0.039 0.000 1.221 102 H CA 0.664 56.619 56.048 -0.155 0.000 1.162 102 H CB -2.161 27.648 29.762 0.080 0.000 1.566 102 H HN 0.210 8.490 8.280 0.000 0.000 0.430 103 Y N -3.005 117.207 120.300 -0.147 0.000 4.538 103 Y HA -0.432 4.117 4.550 -0.001 0.000 0.225 103 Y C 1.789 177.453 175.900 -0.394 0.000 1.074 103 Y CA 1.317 59.220 58.100 -0.330 0.000 1.942 103 Y CB -1.934 36.619 38.460 0.155 0.000 1.618 103 Y HN 0.649 8.929 8.280 0.000 0.000 0.642 104 Q N -0.011 119.657 119.800 -0.220 0.000 1.994 104 Q HA -0.005 4.334 4.340 -0.001 0.000 0.198 104 Q C 0.652 176.491 176.000 -0.267 0.000 0.976 104 Q CA 1.754 57.476 55.803 -0.136 0.000 0.828 104 Q CB 0.126 28.824 28.738 -0.066 0.000 0.894 104 Q HN 0.517 8.787 8.270 0.000 0.000 0.432 105 T N -0.055 114.256 114.554 -0.405 0.000 2.885 105 T HA 0.614 4.963 4.350 -0.001 0.000 0.285 105 T C -0.785 173.587 174.700 -0.548 0.000 1.019 105 T CA -0.568 61.358 62.100 -0.290 0.000 1.010 105 T CB 1.084 69.882 68.868 -0.116 0.000 1.022 105 T HN -0.044 8.196 8.240 0.000 0.000 0.466 106 F N 1.162 121.105 119.950 -0.012 0.000 2.565 106 F HA 0.649 5.175 4.527 -0.002 0.000 0.313 106 F C 0.389 176.262 175.800 0.122 0.000 1.091 106 F CA -0.805 57.206 58.000 0.018 0.000 0.915 106 F CB 2.653 41.610 39.000 -0.072 0.000 1.208 106 F HN 0.713 9.013 8.300 0.000 0.000 0.453 107 T N -0.678 114.112 114.554 0.392 0.000 2.952 107 T HA 0.371 4.720 4.350 -0.001 0.000 0.305 107 T C -1.013 173.781 174.700 0.155 0.000 1.064 107 T CA -1.152 61.105 62.100 0.261 0.000 1.008 107 T CB 1.851 70.786 68.868 0.111 0.000 1.078 107 T HN 0.658 8.898 8.240 0.000 0.000 0.459 108 K N 2.293 122.630 120.400 -0.104 0.000 2.401 108 K HA 0.341 4.661 4.320 -0.001 0.000 0.278 108 K C 0.639 177.102 176.600 -0.229 0.000 1.018 108 K CA -0.292 55.650 56.287 -0.576 0.000 0.981 108 K CB 0.219 32.428 32.500 -0.486 0.000 0.933 108 K HN 0.770 9.020 8.250 0.000 0.000 0.477 109 I N -0.044 120.398 120.570 -0.214 0.000 4.526 109 I HA 0.304 4.473 4.170 -0.001 0.000 0.330 109 I C 0.016 176.104 176.117 -0.048 0.000 1.323 109 I CA -0.638 60.617 61.300 -0.075 0.000 1.218 109 I CB 0.465 38.456 38.000 -0.015 0.000 1.233 109 I HN 0.328 8.538 8.210 0.000 0.000 0.430 110 R N 0.000 120.462 120.500 -0.063 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 110 R CB 0.000 30.320 30.300 0.034 0.000 0.687 110 R HN 0.000 8.270 8.270 0.000 0.000 0.535