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 2b66_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGXXXV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLE 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.048 121.450 120.400 0.002 0.000 2.788 2 K HA 0.345 4.665 4.320 0.000 0.000 0.190 2 K C -0.550 176.052 176.600 0.002 0.000 1.143 2 K CA 0.272 56.561 56.287 0.002 0.000 1.099 2 K CB 0.699 33.200 32.500 0.002 0.000 0.767 2 K HN 0.826 9.076 8.250 -0.000 0.000 0.466 3 Q N 0.157 119.958 119.800 0.003 0.000 2.575 3 Q HA 0.346 4.686 4.340 0.000 0.000 0.290 3 Q C -2.756 173.246 176.000 0.003 0.000 0.963 3 Q CA -1.873 53.932 55.803 0.003 0.000 0.783 3 Q CB 2.549 31.288 28.738 0.003 0.000 1.467 3 Q HN -0.077 8.193 8.270 -0.000 0.000 0.402 4 P HA 0.129 4.549 4.420 -0.000 0.000 0.273 4 P C -0.701 176.601 177.300 0.004 0.000 1.428 4 P CA 0.762 63.864 63.100 0.003 0.000 0.995 4 P CB 0.651 32.352 31.700 0.003 0.000 1.286 5 D N 2.363 122.765 120.400 0.004 0.000 4.401 5 D HA -0.107 4.533 4.640 0.000 0.000 0.105 5 D C 0.748 177.051 176.300 0.005 0.000 0.401 5 D CA 0.359 54.362 54.000 0.005 0.000 0.582 5 D CB -0.991 39.811 40.800 0.005 0.000 1.635 5 D HN 0.219 8.589 8.370 -0.000 0.000 0.095 6 K N 0.803 121.206 120.400 0.005 0.000 2.525 6 K HA 0.107 4.427 4.320 0.000 0.000 0.192 6 K C 1.494 178.097 176.600 0.006 0.000 1.029 6 K CA 0.485 56.775 56.287 0.005 0.000 1.029 6 K CB 0.169 32.672 32.500 0.004 0.000 0.814 6 K HN 0.415 8.665 8.250 -0.000 0.000 0.503 7 Q N 0.598 120.402 119.800 0.006 0.000 2.163 7 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 7 Q C 1.621 177.626 176.000 0.008 0.000 0.954 7 Q CA 0.736 56.543 55.803 0.006 0.000 0.851 7 Q CB 0.140 28.881 28.738 0.006 0.000 0.928 7 Q HN 0.272 8.542 8.270 -0.000 0.000 0.459 8 R N 0.293 120.798 120.500 0.009 0.000 2.276 8 R HA -0.001 4.339 4.340 0.000 0.000 0.203 8 R C 1.419 177.726 176.300 0.011 0.000 1.017 8 R CA 0.596 56.702 56.100 0.010 0.000 1.010 8 R CB 0.118 30.424 30.300 0.009 0.000 0.900 8 R HN -0.070 8.200 8.270 -0.000 0.000 0.469 9 K N 0.005 120.411 120.400 0.010 0.000 2.284 9 K HA 0.045 4.365 4.320 0.000 0.000 0.198 9 K C 1.537 178.144 176.600 0.012 0.000 1.048 9 K CA 0.867 57.160 56.287 0.010 0.000 0.987 9 K CB 0.628 33.133 32.500 0.008 0.000 0.800 9 K HN 0.085 8.335 8.250 -0.000 0.000 0.486 10 S N -0.824 114.884 115.700 0.012 0.000 2.730 10 S HA 0.120 4.590 4.470 0.000 0.000 0.244 10 S C 1.336 175.947 174.600 0.020 0.000 1.022 10 S CA -0.405 57.804 58.200 0.014 0.000 1.014 10 S CB 0.362 63.569 63.200 0.011 0.000 0.963 10 S HN 0.259 8.569 8.310 -0.000 0.000 0.540 11 Q N 1.859 121.671 119.800 0.020 0.000 2.581 11 Q HA 0.191 4.531 4.340 0.000 0.000 0.222 11 Q C 2.094 178.113 176.000 0.033 0.000 0.904 11 Q CA 0.279 56.097 55.803 0.025 0.000 0.923 11 Q CB 0.087 28.835 28.738 0.018 0.000 1.117 11 Q HN 0.666 8.936 8.270 -0.000 0.000 0.618 12 R N -1.109 119.407 120.500 0.027 0.000 2.257 12 R HA 0.294 4.634 4.340 0.000 0.000 0.195 12 R C 2.000 178.316 176.300 0.028 0.000 0.921 12 R CA -0.125 55.992 56.100 0.028 0.000 1.069 12 R CB 0.002 30.315 30.300 0.021 0.000 1.115 12 R HN -0.007 8.263 8.270 -0.000 0.000 0.571 13 R N 1.357 121.871 120.500 0.023 0.000 2.093 13 R HA 0.191 4.531 4.340 0.000 0.000 0.224 13 R C 1.277 177.591 176.300 0.023 0.000 1.101 13 R CA 0.973 57.085 56.100 0.020 0.000 0.979 13 R CB -0.070 30.239 30.300 0.015 0.000 0.877 13 R HN 0.217 8.487 8.270 -0.000 0.000 0.441 14 A N 2.046 124.881 122.820 0.026 0.000 2.599 14 A HA 0.274 4.594 4.320 0.000 0.000 0.257 14 A C -2.046 175.564 177.584 0.043 0.000 1.641 14 A CA -1.040 51.013 52.037 0.027 0.000 0.842 14 A CB -0.769 18.244 19.000 0.022 0.000 1.599 14 A HN -0.062 8.088 8.150 -0.000 0.000 0.585 15 P HA 0.044 4.464 4.420 -0.000 0.000 0.256 15 P C 0.243 177.631 177.300 0.146 0.000 1.173 15 P CA 0.263 63.410 63.100 0.079 0.000 0.768 15 P CB 0.065 31.789 31.700 0.040 0.000 0.758 16 L N 3.456 124.798 121.223 0.197 0.000 2.079 16 L HA -0.226 4.114 4.340 0.000 0.000 0.210 16 L C 2.066 179.032 176.870 0.160 0.000 1.081 16 L CA 1.994 56.922 54.840 0.147 0.000 0.752 16 L CB -1.479 40.639 42.059 0.098 0.000 0.896 16 L HN 0.511 8.741 8.230 -0.000 0.000 0.433 17 H N -0.508 118.595 119.070 0.055 0.000 2.426 17 H HA -0.161 4.395 4.556 0.000 0.000 0.298 17 H C 2.122 177.529 175.328 0.131 0.000 1.107 17 H CA 1.224 57.335 56.048 0.105 0.000 1.298 17 H CB -0.367 29.442 29.762 0.079 0.000 1.377 17 H HN 0.455 8.735 8.280 -0.000 0.000 0.519 18 E N 0.487 120.809 120.200 0.203 0.000 2.147 18 E HA -0.225 4.125 4.350 0.000 0.000 0.199 18 E C 2.128 178.773 176.600 0.075 0.000 1.005 18 E CA 0.924 57.388 56.400 0.106 0.000 0.810 18 E CB -0.044 29.698 29.700 0.071 0.000 0.736 18 E HN 0.497 8.857 8.360 -0.000 0.000 0.460 19 R N -0.304 120.247 120.500 0.085 0.000 2.115 19 R HA -0.112 4.228 4.340 0.000 0.000 0.230 19 R C 2.449 178.792 176.300 0.071 0.000 1.111 19 R CA 1.019 57.152 56.100 0.056 0.000 0.976 19 R CB -0.511 29.814 30.300 0.042 0.000 0.870 19 R HN 0.441 8.711 8.270 -0.000 0.000 0.445 20 H N 2.816 121.887 119.070 0.001 0.000 2.289 20 H HA -0.234 4.322 4.556 0.000 0.000 0.294 20 H C 1.738 177.075 175.328 0.016 0.000 1.095 20 H CA 2.448 58.495 56.048 -0.002 0.000 1.256 20 H CB 0.023 29.790 29.762 0.008 0.000 1.359 20 H HN 0.176 8.456 8.280 -0.000 0.000 0.487 21 K N 0.366 120.664 120.400 -0.171 0.000 2.277 21 K HA -0.276 4.044 4.320 0.000 0.000 0.206 21 K C 1.968 178.485 176.600 -0.139 0.000 1.044 21 K CA 2.322 58.488 56.287 -0.201 0.000 0.932 21 K CB -0.350 32.110 32.500 -0.066 0.000 0.726 21 K HN 0.579 8.829 8.250 -0.000 0.000 0.473 22 Q N 0.791 120.549 119.800 -0.070 0.000 2.123 22 Q HA 0.022 4.362 4.340 0.000 0.000 0.196 22 Q C 2.100 178.084 176.000 -0.027 0.000 0.958 22 Q CA 0.946 56.729 55.803 -0.032 0.000 0.841 22 Q CB 0.103 28.841 28.738 -0.001 0.000 0.915 22 Q HN 0.137 8.407 8.270 -0.000 0.000 0.455 23 V N 1.781 121.690 119.914 -0.009 0.000 3.244 23 V HA -0.194 3.926 4.120 0.000 0.000 0.273 23 V C 1.033 177.123 176.094 -0.006 0.000 1.180 23 V CA 1.001 63.317 62.300 0.026 0.000 1.182 23 V CB -1.107 30.788 31.823 0.120 0.000 0.796 23 V HN 0.245 8.435 8.190 -0.000 0.000 0.543 24 R N -0.042 120.418 120.500 -0.066 0.000 2.758 24 R HA 0.394 4.734 4.340 0.000 0.000 0.263 24 R C 0.288 176.578 176.300 -0.016 0.000 1.010 24 R CA 0.881 56.944 56.100 -0.062 0.000 1.114 24 R CB 0.241 30.492 30.300 -0.082 0.000 0.985 24 R HN 0.501 8.771 8.270 -0.000 0.000 0.439 25 A N 0.099 122.917 122.820 -0.003 0.000 2.908 25 A HA 0.289 4.609 4.320 0.000 0.000 0.272 25 A C -0.515 177.082 177.584 0.022 0.000 1.010 25 A CA -0.191 51.851 52.037 0.009 0.000 0.545 25 A CB -0.057 18.951 19.000 0.012 0.000 1.617 25 A HN 0.737 8.887 8.150 -0.000 0.000 0.770 26 T N -3.313 111.255 114.554 0.023 0.000 2.560 26 T HA 0.927 5.278 4.350 0.000 0.000 0.208 26 T C -0.096 174.618 174.700 0.023 0.000 0.757 26 T CA 0.941 63.058 62.100 0.029 0.000 1.366 26 T CB 0.018 68.897 68.868 0.019 0.000 1.689 26 T HN 2.572 10.812 8.240 -0.000 0.000 0.447 27 L N -1.581 119.649 121.223 0.012 0.000 2.359 27 L HA 0.531 4.871 4.340 0.000 0.000 0.318 27 L C 0.582 177.449 176.870 -0.006 0.000 0.627 27 L CA -0.411 54.433 54.840 0.007 0.000 1.175 27 L CB -0.835 41.233 42.059 0.015 0.000 1.714 27 L HN 1.008 9.238 8.230 -0.000 0.000 0.334 28 S N 0.472 116.167 115.700 -0.008 0.000 2.817 28 S HA 0.490 4.960 4.470 0.000 0.000 0.252 28 S C 1.194 175.774 174.600 -0.033 0.000 1.397 28 S CA 0.709 58.899 58.200 -0.017 0.000 0.986 28 S CB -0.327 62.864 63.200 -0.015 0.000 0.947 28 S HN 1.483 9.793 8.310 -0.000 0.000 0.554 29 A N 1.284 124.081 122.820 -0.038 0.000 1.849 29 A HA 0.085 4.405 4.320 0.000 0.000 0.214 29 A C 1.614 179.147 177.584 -0.086 0.000 1.269 29 A CA 1.206 53.211 52.037 -0.054 0.000 0.605 29 A CB -1.774 17.201 19.000 -0.041 0.000 0.937 29 A HN 1.031 9.181 8.150 -0.000 0.000 0.461 30 D N 1.209 121.565 120.400 -0.074 0.000 1.526 30 D HA -0.320 4.321 4.640 0.000 0.000 0.561 30 D C 1.631 177.822 176.300 -0.182 0.000 1.450 30 D CA 1.842 55.784 54.000 -0.097 0.000 1.448 30 D CB -1.417 39.351 40.800 -0.055 0.000 2.290 30 D HN 0.462 8.832 8.370 -0.000 0.000 0.686 31 L N -0.795 120.329 121.223 -0.166 0.000 2.352 31 L HA -0.396 3.944 4.340 0.000 0.000 0.247 31 L C 2.662 179.213 176.870 -0.531 0.000 1.123 31 L CA 2.527 57.211 54.840 -0.260 0.000 0.824 31 L CB -1.741 40.309 42.059 -0.014 0.000 0.987 31 L HN 0.429 8.659 8.230 -0.000 0.000 0.426 32 R N 0.488 120.846 120.500 -0.236 0.000 1.562 32 R HA -0.283 4.057 4.340 0.000 0.000 0.092 32 R C 2.156 178.285 176.300 -0.286 0.000 0.444 32 R CA 2.178 58.169 56.100 -0.182 0.000 1.900 32 R CB -0.448 29.803 30.300 -0.081 0.000 0.454 32 R HN 0.733 9.003 8.270 -0.000 0.000 0.746 33 E N 0.407 120.510 120.200 -0.160 0.000 2.782 33 E HA -0.408 3.942 4.350 0.000 0.000 0.241 33 E C 1.184 177.654 176.600 -0.217 0.000 0.998 33 E CA 2.815 59.131 56.400 -0.139 0.000 1.535 33 E CB -1.499 28.131 29.700 -0.117 0.000 1.442 33 E HN 0.812 9.172 8.360 -0.000 0.000 0.461 34 E N 1.006 120.958 120.200 -0.414 0.000 2.324 34 E HA -0.177 4.173 4.350 0.000 0.000 0.205 34 E C 0.758 177.023 176.600 -0.558 0.000 1.031 34 E CA 2.014 58.022 56.400 -0.654 0.000 0.836 34 E CB -0.625 28.321 29.700 -1.257 0.000 0.742 34 E HN 0.787 9.147 8.360 -0.000 0.000 0.491 35 Y N -4.568 115.735 120.300 0.005 0.000 1.726 35 Y HA 0.364 4.914 4.550 0.000 0.000 0.355 35 Y C 0.112 176.016 175.900 0.005 0.000 1.561 35 Y CA -1.025 57.078 58.100 0.005 0.000 1.061 35 Y CB -0.350 38.114 38.460 0.007 0.000 4.985 35 Y HN 0.016 8.296 8.280 -0.000 0.000 0.079 41 R N 2.185 122.674 120.500 -0.018 0.000 1.712 41 R HA -0.072 4.268 4.340 0.000 0.000 0.399 41 R C -0.614 175.698 176.300 0.019 0.000 1.166 41 R CA 0.160 56.249 56.100 -0.019 0.000 0.748 41 R CB -1.536 28.710 30.300 -0.091 0.000 2.558 41 R HN 0.576 8.846 8.270 -0.000 0.000 0.492 42 V N 2.508 122.461 119.914 0.065 0.000 3.882 42 V HA 0.387 4.507 4.120 0.000 0.000 0.271 42 V C 1.365 177.494 176.094 0.059 0.000 1.026 42 V CA -0.184 62.167 62.300 0.085 0.000 0.841 42 V CB 1.027 32.944 31.823 0.158 0.000 1.206 42 V HN 0.717 8.907 8.190 -0.000 0.000 0.404 43 N N -2.195 116.541 118.700 0.060 0.000 2.128 43 N HA 0.324 5.064 4.740 0.000 0.000 0.276 43 N C 0.555 176.080 175.510 0.025 0.000 1.008 43 N CA 0.980 54.050 53.050 0.032 0.000 0.762 43 N CB 1.377 39.882 38.487 0.031 0.000 1.811 43 N HN 0.845 9.225 8.380 -0.000 0.000 0.722 44 A N 0.426 123.274 122.820 0.045 0.000 3.436 44 A HA -0.154 4.166 4.320 0.000 0.000 0.280 44 A C 1.238 178.838 177.584 0.027 0.000 2.214 44 A CA 1.102 53.164 52.037 0.041 0.000 0.911 44 A CB -2.137 16.872 19.000 0.014 0.000 1.300 44 A HN 0.460 8.610 8.150 -0.000 0.000 0.567 45 G N 1.138 109.945 108.800 0.013 0.000 3.356 45 G HA2 0.337 4.297 3.960 0.000 0.000 0.239 45 G HA3 0.337 4.297 3.960 0.000 0.000 0.239 45 G C 0.253 175.160 174.900 0.011 0.000 1.252 45 G CA 1.426 46.532 45.100 0.010 0.000 1.611 45 G HN 0.965 9.255 8.290 -0.000 0.000 0.580 46 D N -0.321 120.089 120.400 0.017 0.000 2.403 46 D HA 0.316 4.956 4.640 0.000 0.000 0.278 46 D C 0.483 176.790 176.300 0.012 0.000 1.230 46 D CA -0.071 53.939 54.000 0.017 0.000 1.062 46 D CB 1.214 42.028 40.800 0.025 0.000 1.119 46 D HN 0.017 8.387 8.370 -0.000 0.000 0.557 47 T N -1.297 113.264 114.554 0.012 0.000 2.940 47 T HA 0.670 5.020 4.350 0.000 0.000 0.288 47 T C -0.276 174.428 174.700 0.006 0.000 1.045 47 T CA -0.376 61.728 62.100 0.006 0.000 1.018 47 T CB 0.852 69.722 68.868 0.003 0.000 1.151 47 T HN 0.214 8.454 8.240 -0.000 0.000 0.529 48 V N 0.490 120.404 119.914 0.000 0.000 3.565 48 V HA 0.587 4.707 4.120 0.000 0.000 0.321 48 V C -1.755 174.337 176.094 -0.004 0.000 1.820 48 V CA -0.856 61.445 62.300 0.001 0.000 0.922 48 V CB 1.565 33.391 31.823 0.004 0.000 0.909 48 V HN 0.805 8.995 8.190 -0.000 0.000 0.481 49 E N 0.528 120.726 120.200 -0.003 0.000 2.667 49 E HA 0.267 4.617 4.350 0.000 0.000 0.386 49 E C -0.669 175.933 176.600 0.004 0.000 1.000 49 E CA 0.135 56.533 56.400 -0.004 0.000 0.722 49 E CB 1.309 31.009 29.700 0.000 0.000 1.529 49 E HN 0.467 8.827 8.360 -0.000 0.000 0.390 50 V N 2.823 122.738 119.914 0.001 0.000 4.080 50 V HA -0.201 3.919 4.120 0.000 0.000 0.293 50 V C 1.488 177.595 176.094 0.021 0.000 1.078 50 V CA 1.838 64.146 62.300 0.013 0.000 1.202 50 V CB -0.047 31.791 31.823 0.024 0.000 1.180 50 V HN 0.688 8.878 8.190 -0.000 0.000 0.461 51 L N -2.496 118.744 121.223 0.028 0.000 4.061 51 L HA 0.531 4.871 4.340 0.000 0.000 0.403 51 L C -0.122 176.763 176.870 0.026 0.000 1.233 51 L CA 0.092 54.947 54.840 0.024 0.000 1.323 51 L CB -0.774 41.294 42.059 0.015 0.000 1.460 51 L HN 0.748 8.978 8.230 -0.000 0.000 0.601 52 R N -0.148 120.375 120.500 0.038 0.000 2.712 52 R HA 0.615 4.956 4.340 0.000 0.000 0.272 52 R C -0.415 175.916 176.300 0.051 0.000 1.032 52 R CA -0.347 55.773 56.100 0.034 0.000 0.874 52 R CB 1.507 31.821 30.300 0.024 0.000 1.256 52 R HN 0.284 8.554 8.270 -0.000 0.000 0.468 53 G N 2.216 111.032 108.800 0.027 0.000 3.391 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.675 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.675 53 G C 0.072 174.958 174.900 -0.024 0.000 0.899 53 G CA 0.052 45.160 45.100 0.013 0.000 0.755 53 G HN 0.811 9.101 8.290 -0.000 0.000 0.475 54 D N 1.079 121.411 120.400 -0.113 0.000 5.591 54 D HA -0.345 4.295 4.640 0.000 0.000 0.357 54 D C 2.007 178.221 176.300 -0.144 0.000 1.674 54 D CA 2.745 56.628 54.000 -0.195 0.000 1.017 54 D CB -0.766 39.810 40.800 -0.374 0.000 0.725 54 D HN 0.658 9.028 8.370 -0.000 0.000 0.843 55 F N 1.528 121.469 119.950 -0.016 0.000 2.411 55 F HA -0.069 4.458 4.527 0.000 0.000 0.299 55 F C 1.719 177.510 175.800 -0.015 0.000 1.077 55 F CA 0.161 58.151 58.000 -0.018 0.000 1.439 55 F CB -0.420 38.565 39.000 -0.025 0.000 1.085 55 F HN -0.026 8.274 8.300 -0.000 0.000 0.564 56 A N 0.781 123.675 122.820 0.124 0.000 2.642 56 A HA 0.224 4.544 4.320 0.000 0.000 0.228 56 A C 1.423 179.045 177.584 0.063 0.000 1.045 56 A CA 0.505 52.586 52.037 0.073 0.000 0.760 56 A CB -0.797 18.222 19.000 0.031 0.000 0.958 56 A HN 0.958 9.108 8.150 -0.000 0.000 0.505 57 G N 1.089 109.916 108.800 0.045 0.000 2.352 57 G HA2 -0.112 3.848 3.960 0.000 0.000 0.283 57 G HA3 -0.112 3.848 3.960 0.000 0.000 0.283 57 G C -0.173 174.752 174.900 0.042 0.000 0.946 57 G CA 0.910 46.030 45.100 0.034 0.000 1.317 57 G HN 1.148 9.438 8.290 -0.000 0.000 0.478 58 E N -0.408 119.818 120.200 0.042 0.000 2.378 58 E HA 0.605 4.955 4.350 0.000 0.000 0.265 58 E C 0.090 176.697 176.600 0.013 0.000 0.932 58 E CA -0.939 55.484 56.400 0.039 0.000 0.795 58 E CB 1.195 30.931 29.700 0.060 0.000 1.296 58 E HN 0.554 8.914 8.360 -0.000 0.000 0.438 59 E N 0.611 120.813 120.200 0.004 0.000 2.171 59 E HA 0.725 5.075 4.350 0.000 0.000 0.271 59 E C -0.234 176.353 176.600 -0.021 0.000 0.916 59 E CA -0.919 55.477 56.400 -0.006 0.000 0.774 59 E CB 2.045 31.745 29.700 -0.001 0.000 1.128 59 E HN 0.574 8.934 8.360 -0.000 0.000 0.403 60 G N 1.716 110.502 108.800 -0.023 0.000 2.494 60 G HA2 0.457 4.417 3.960 0.000 0.000 0.308 60 G HA3 0.457 4.417 3.960 0.000 0.000 0.308 60 G C -1.507 173.380 174.900 -0.022 0.000 1.263 60 G CA -0.720 44.361 45.100 -0.033 0.000 0.840 60 G HN 0.454 8.744 8.290 -0.000 0.000 0.479 61 E N -1.467 118.719 120.200 -0.024 0.000 2.433 61 E HA 0.565 4.915 4.350 0.000 0.000 0.278 61 E C -0.859 175.736 176.600 -0.009 0.000 0.976 61 E CA -0.715 55.677 56.400 -0.012 0.000 0.793 61 E CB 2.109 31.804 29.700 -0.008 0.000 1.311 61 E HN 0.387 8.747 8.360 -0.000 0.000 0.460 62 V N 3.143 123.058 119.914 0.001 0.000 2.405 62 V HA 0.115 4.235 4.120 0.000 0.000 0.264 62 V C 0.911 177.012 176.094 0.011 0.000 1.048 62 V CA 0.408 62.713 62.300 0.009 0.000 0.966 62 V CB -0.250 31.581 31.823 0.013 0.000 1.015 62 V HN 0.596 8.786 8.190 -0.000 0.000 0.477 63 I N 3.513 124.096 120.570 0.021 0.000 2.512 63 I HA 0.182 4.353 4.170 0.000 0.000 0.247 63 I C 0.288 176.416 176.117 0.017 0.000 1.094 63 I CA 0.592 61.906 61.300 0.022 0.000 1.427 63 I CB 0.127 38.152 38.000 0.041 0.000 1.149 63 I HN 0.559 8.769 8.210 -0.000 0.000 0.438 64 N N 0.880 119.595 118.700 0.026 0.000 2.519 64 N HA 0.221 4.961 4.740 0.000 0.000 0.291 64 N C -0.951 174.561 175.510 0.004 0.000 1.107 64 N CA -0.320 52.731 53.050 0.002 0.000 0.904 64 N CB 2.789 41.261 38.487 -0.025 0.000 1.500 64 N HN -0.235 8.145 8.380 -0.000 0.000 0.510 65 V N 2.405 122.314 119.914 -0.008 0.000 2.382 65 V HA -0.021 4.099 4.120 0.000 0.000 0.250 65 V C 0.465 176.548 176.094 -0.019 0.000 1.069 65 V CA 0.468 62.764 62.300 -0.008 0.000 1.130 65 V CB -0.488 31.321 31.823 -0.024 0.000 1.165 65 V HN 0.497 8.687 8.190 -0.000 0.000 0.483 66 D N 3.777 124.173 120.400 -0.006 0.000 2.349 66 D HA 0.083 4.723 4.640 0.000 0.000 0.214 66 D C 1.980 178.274 176.300 -0.009 0.000 1.063 66 D CA -0.043 53.946 54.000 -0.018 0.000 0.847 66 D CB 0.344 41.134 40.800 -0.016 0.000 0.933 66 D HN 0.445 8.815 8.370 -0.000 0.000 0.513 67 L N 0.816 122.039 121.223 -0.000 0.000 2.425 67 L HA -0.409 3.931 4.340 0.000 0.000 0.231 67 L C 2.009 178.879 176.870 0.001 0.000 1.140 67 L CA 1.920 56.763 54.840 0.006 0.000 0.856 67 L CB -0.750 41.306 42.059 -0.005 0.000 0.960 67 L HN 0.064 8.294 8.230 -0.000 0.000 0.446 68 D N 0.140 120.532 120.400 -0.013 0.000 2.708 68 D HA -0.259 4.381 4.640 0.000 0.000 0.217 68 D C 1.923 178.222 176.300 -0.002 0.000 1.094 68 D CA 2.052 56.045 54.000 -0.011 0.000 0.941 68 D CB -0.210 40.577 40.800 -0.022 0.000 1.220 68 D HN 0.326 8.696 8.370 -0.000 0.000 0.495 69 K N -0.287 120.111 120.400 -0.004 0.000 2.520 69 K HA 0.004 4.324 4.320 0.000 0.000 0.197 69 K C 1.016 177.626 176.600 0.017 0.000 1.044 69 K CA 0.847 57.138 56.287 0.006 0.000 0.938 69 K CB 0.034 32.537 32.500 0.005 0.000 0.767 69 K HN 0.367 8.617 8.250 -0.000 0.000 0.481 70 A N -1.203 121.627 122.820 0.018 0.000 3.562 70 A HA -0.120 4.200 4.320 0.000 0.000 0.232 70 A C 0.147 177.748 177.584 0.029 0.000 1.178 70 A CA 0.566 52.616 52.037 0.022 0.000 1.500 70 A CB -1.498 17.514 19.000 0.021 0.000 1.009 70 A HN 0.068 8.218 8.150 -0.000 0.000 0.862 71 V N -1.383 118.553 119.914 0.037 0.000 3.153 71 V HA 0.694 4.814 4.120 0.000 0.000 0.306 71 V C -0.253 175.883 176.094 0.071 0.000 1.550 71 V CA -0.116 62.215 62.300 0.050 0.000 1.027 71 V CB 1.881 33.737 31.823 0.056 0.000 1.071 71 V HN 0.595 8.785 8.190 -0.000 0.000 0.475 72 I N -0.799 119.829 120.570 0.097 0.000 3.516 72 I HA 0.613 4.783 4.170 0.000 0.000 0.302 72 I C -1.395 174.878 176.117 0.261 0.000 1.143 72 I CA -0.814 60.566 61.300 0.133 0.000 1.003 72 I CB 2.371 40.415 38.000 0.073 0.000 1.347 72 I HN 0.601 8.811 8.210 -0.000 0.000 0.486 73 H N 0.144 119.201 119.070 -0.022 0.000 2.690 73 H HA 0.612 5.168 4.556 0.000 0.000 0.368 73 H C -1.228 174.075 175.328 -0.042 0.000 1.150 73 H CA -0.495 55.532 56.048 -0.035 0.000 1.174 73 H CB 2.364 32.107 29.762 -0.033 0.000 1.684 73 H HN 0.058 8.338 8.280 -0.000 0.000 0.538 74 V N 5.035 124.915 119.914 -0.057 0.000 2.383 74 V HA 0.051 4.171 4.120 0.000 0.000 0.264 74 V C 0.770 176.811 176.094 -0.090 0.000 1.001 74 V CA -0.463 61.796 62.300 -0.068 0.000 0.828 74 V CB 0.501 32.262 31.823 -0.104 0.000 1.069 74 V HN 0.922 9.112 8.190 -0.000 0.000 0.451 75 E N 1.611 121.788 120.200 -0.038 0.000 2.755 75 E HA -0.414 3.936 4.350 0.000 0.000 0.241 75 E C 1.516 178.063 176.600 -0.088 0.000 0.977 75 E CA 2.528 58.903 56.400 -0.042 0.000 1.398 75 E CB -0.808 28.877 29.700 -0.025 0.000 1.343 75 E HN 0.756 9.116 8.360 -0.000 0.000 0.482 76 D N 2.844 123.187 120.400 -0.095 0.000 2.349 76 D HA -0.194 4.446 4.640 0.000 0.000 0.215 76 D C 0.776 176.933 176.300 -0.238 0.000 1.075 76 D CA 2.461 56.384 54.000 -0.128 0.000 0.934 76 D CB -0.697 40.037 40.800 -0.111 0.000 1.234 76 D HN 0.192 8.562 8.370 -0.000 0.000 0.492 77 V N 0.799 120.514 119.914 -0.332 0.000 2.795 77 V HA 0.214 4.334 4.120 0.000 0.000 0.298 77 V C 0.717 176.504 176.094 -0.511 0.000 1.107 77 V CA 0.932 62.873 62.300 -0.599 0.000 1.270 77 V CB -1.310 30.233 31.823 -0.466 0.000 0.831 77 V HN 0.775 8.965 8.190 -0.000 0.000 0.473 78 T N 1.907 116.107 114.554 -0.591 0.000 2.684 78 T HA 0.699 5.049 4.350 0.000 0.000 0.294 78 T C -1.135 173.498 174.700 -0.111 0.000 1.783 78 T CA -0.322 61.610 62.100 -0.280 0.000 0.963 78 T CB 1.318 70.096 68.868 -0.150 0.000 2.009 78 T HN 1.393 9.633 8.240 -0.000 0.000 0.448 79 L N -0.579 120.638 121.223 -0.010 0.000 2.947 79 L HA 0.661 5.001 4.340 0.000 0.000 0.267 79 L C -1.934 174.962 176.870 0.043 0.000 1.004 79 L CA -0.410 54.468 54.840 0.063 0.000 0.937 79 L CB 1.651 43.779 42.059 0.115 0.000 1.496 79 L HN 0.963 9.193 8.230 -0.000 0.000 0.409 80 E N 2.023 122.251 120.200 0.047 0.000 2.222 80 E HA 0.393 4.744 4.350 0.000 0.000 0.272 80 E C -0.726 175.894 176.600 0.034 0.000 0.982 80 E CA -0.885 55.536 56.400 0.035 0.000 0.842 80 E CB 1.961 31.679 29.700 0.030 0.000 1.144 80 E HN 0.486 8.846 8.360 -0.000 0.000 0.397 81 K N 0.638 121.055 120.400 0.028 0.000 2.991 81 K HA 0.048 4.368 4.320 0.000 0.000 0.338 81 K C 0.578 177.191 176.600 0.022 0.000 1.038 81 K CA 0.822 57.124 56.287 0.025 0.000 1.099 81 K CB 0.156 32.669 32.500 0.021 0.000 1.090 81 K HN 0.465 8.715 8.250 -0.000 0.000 0.449 82 T N -0.109 114.456 114.554 0.018 0.000 2.989 82 T HA 0.029 4.380 4.350 0.000 0.000 0.250 82 T C 0.950 175.657 174.700 0.012 0.000 0.981 82 T CA 0.278 62.386 62.100 0.015 0.000 0.980 82 T CB -0.022 68.853 68.868 0.013 0.000 1.133 82 T HN 0.471 8.711 8.240 -0.000 0.000 0.489 83 D N 1.612 122.019 120.400 0.012 0.000 2.182 83 D HA 0.193 4.833 4.640 0.000 0.000 0.201 83 D C 1.658 177.964 176.300 0.010 0.000 0.986 83 D CA 1.699 55.705 54.000 0.010 0.000 0.847 83 D CB -0.095 40.710 40.800 0.009 0.000 0.942 83 D HN 0.584 8.954 8.370 -0.000 0.000 0.467 84 G N -0.288 108.519 108.800 0.012 0.000 1.732 84 G HA2 -0.169 3.791 3.960 0.000 0.000 0.054 84 G HA3 -0.169 3.791 3.960 0.000 0.000 0.054 84 G C -0.776 174.132 174.900 0.014 0.000 0.951 84 G CA -0.160 44.948 45.100 0.012 0.000 1.146 84 G HN 0.300 8.590 8.290 -0.000 0.000 0.353 85 E N 1.522 121.729 120.200 0.012 0.000 3.653 85 E HA -0.127 4.223 4.350 0.000 0.000 0.341 85 E C 0.326 176.935 176.600 0.016 0.000 0.843 85 E CA 1.407 57.814 56.400 0.013 0.000 1.070 85 E CB 0.115 29.822 29.700 0.011 0.000 1.071 85 E HN 0.486 8.846 8.360 -0.000 0.000 0.490 86 E N 0.757 120.966 120.200 0.015 0.000 2.359 86 E HA 0.608 4.958 4.350 0.000 0.000 0.255 86 E C -0.702 175.909 176.600 0.019 0.000 1.191 86 E CA -0.823 55.587 56.400 0.017 0.000 0.952 86 E CB 1.312 31.019 29.700 0.012 0.000 1.152 86 E HN 0.271 8.631 8.360 -0.000 0.000 0.496 87 V N 0.513 120.439 119.914 0.019 0.000 3.155 87 V HA 0.178 4.298 4.120 0.000 0.000 0.272 87 V C -2.701 173.407 176.094 0.024 0.000 1.639 87 V CA -1.423 60.895 62.300 0.029 0.000 1.006 87 V CB 2.077 33.925 31.823 0.041 0.000 1.244 87 V HN 0.624 8.814 8.190 -0.000 0.000 0.458 88 P HA 0.345 4.765 4.420 -0.000 0.000 0.276 88 P C -0.750 176.568 177.300 0.029 0.000 1.243 88 P CA -0.182 62.956 63.100 0.063 0.000 0.768 88 P CB 0.601 32.473 31.700 0.286 0.000 0.856 89 R N 4.700 125.056 120.500 -0.240 0.000 2.652 89 R HA 0.395 4.736 4.340 0.000 0.000 0.271 89 R C -1.873 174.004 176.300 -0.704 0.000 1.129 89 R CA -1.844 54.112 56.100 -0.241 0.000 1.200 89 R CB -0.642 29.550 30.300 -0.179 0.000 1.146 89 R HN 0.409 8.679 8.270 -0.000 0.000 0.581 90 P HA 0.083 4.503 4.420 -0.000 0.000 0.280 90 P C -0.772 176.440 177.300 -0.146 0.000 1.244 90 P CA 0.131 63.230 63.100 -0.002 0.000 0.784 90 P CB 0.641 32.408 31.700 0.112 0.000 0.913 91 L N 2.683 123.876 121.223 -0.049 0.000 2.287 91 L HA 0.243 4.583 4.340 0.000 0.000 0.280 91 L C 0.790 177.672 176.870 0.019 0.000 1.055 91 L CA -0.682 54.133 54.840 -0.042 0.000 0.863 91 L CB 0.337 42.387 42.059 -0.015 0.000 1.245 91 L HN 0.328 8.558 8.230 -0.000 0.000 0.432 92 D N 3.349 123.758 120.400 0.014 0.000 2.426 92 D HA -0.075 4.565 4.640 0.000 0.000 0.271 92 D C 1.590 177.903 176.300 0.021 0.000 1.376 92 D CA 0.544 54.559 54.000 0.024 0.000 1.149 92 D CB 0.713 41.529 40.800 0.026 0.000 1.118 92 D HN 0.778 9.148 8.370 -0.000 0.000 0.529 93 T N 1.199 115.768 114.554 0.025 0.000 2.691 93 T HA -0.448 3.902 4.350 0.000 0.000 0.236 93 T C 1.710 176.420 174.700 0.016 0.000 1.238 93 T CA 2.291 64.404 62.100 0.021 0.000 1.098 93 T CB -1.221 67.659 68.868 0.019 0.000 0.808 93 T HN 0.408 8.648 8.240 -0.000 0.000 0.485 94 S N 2.672 118.382 115.700 0.015 0.000 2.393 94 S HA -0.234 4.236 4.470 0.000 0.000 0.447 94 S C 0.714 175.322 174.600 0.013 0.000 1.019 94 S CA 1.674 59.882 58.200 0.013 0.000 2.585 94 S CB -1.288 61.921 63.200 0.015 0.000 1.840 94 S HN 0.797 9.107 8.310 -0.000 0.000 0.449 95 N N 1.239 119.948 118.700 0.016 0.000 2.394 95 N HA 0.234 4.974 4.740 0.000 0.000 0.288 95 N C -1.226 174.292 175.510 0.013 0.000 1.272 95 N CA 0.214 53.274 53.050 0.016 0.000 1.004 95 N CB 0.109 38.610 38.487 0.023 0.000 1.393 95 N HN 0.219 8.599 8.380 -0.000 0.000 0.488 96 V N 3.046 122.967 119.914 0.011 0.000 2.686 96 V HA 0.480 4.600 4.120 0.000 0.000 0.306 96 V C -0.326 175.774 176.094 0.009 0.000 1.065 96 V CA -0.890 61.415 62.300 0.008 0.000 0.894 96 V CB 2.036 33.866 31.823 0.010 0.000 1.004 96 V HN 0.503 8.693 8.190 -0.000 0.000 0.424 97 R N 3.501 124.005 120.500 0.007 0.000 2.621 97 R HA 0.908 5.248 4.340 0.000 0.000 0.292 97 R C -1.617 174.688 176.300 0.008 0.000 0.969 97 R CA -0.830 55.275 56.100 0.008 0.000 0.887 97 R CB 2.482 32.785 30.300 0.006 0.000 1.180 97 R HN 0.395 8.665 8.270 -0.000 0.000 0.450 98 V N 1.750 121.671 119.914 0.012 0.000 2.623 98 V HA 0.346 4.466 4.120 0.000 0.000 0.304 98 V C -0.279 175.823 176.094 0.014 0.000 1.054 98 V CA -0.495 61.814 62.300 0.015 0.000 0.882 98 V CB 1.910 33.747 31.823 0.023 0.000 1.002 98 V HN 0.995 9.185 8.190 -0.000 0.000 0.424 99 T N 0.616 115.176 114.554 0.010 0.000 3.125 99 T HA 0.105 4.455 4.350 0.000 0.000 0.252 99 T C 0.326 175.033 174.700 0.011 0.000 0.981 99 T CA 0.127 62.230 62.100 0.007 0.000 1.069 99 T CB 0.233 69.101 68.868 0.000 0.000 1.091 99 T HN 0.623 8.863 8.240 -0.000 0.000 0.460 100 D N 3.048 123.454 120.400 0.011 0.000 2.498 100 D HA 0.120 4.760 4.640 0.000 0.000 0.229 100 D C -0.020 176.292 176.300 0.021 0.000 1.188 100 D CA 0.019 54.027 54.000 0.014 0.000 1.028 100 D CB -0.157 40.649 40.800 0.009 0.000 1.087 100 D HN 0.331 8.701 8.370 -0.000 0.000 0.510 101 L N 2.837 124.079 121.223 0.032 0.000 2.583 101 L HA -0.025 4.315 4.340 0.000 0.000 0.280 101 L C -0.373 176.518 176.870 0.036 0.000 1.261 101 L CA -0.513 54.352 54.840 0.043 0.000 1.164 101 L CB -0.329 41.772 42.059 0.070 0.000 1.402 101 L HN 0.102 8.332 8.230 -0.000 0.000 0.443 102 D N 5.401 125.817 120.400 0.026 0.000 4.368 102 D HA -0.183 4.457 4.640 0.000 0.000 0.202 102 D C 0.524 176.836 176.300 0.021 0.000 1.209 102 D CA 0.993 55.004 54.000 0.019 0.000 0.766 102 D CB 0.283 41.091 40.800 0.015 0.000 1.226 102 D HN 0.584 8.954 8.370 -0.000 0.000 0.663 103 L N 1.391 122.626 121.223 0.019 0.000 4.228 103 L HA 0.021 4.361 4.340 0.000 0.000 0.415 103 L C 1.434 178.312 176.870 0.014 0.000 1.154 103 L CA -0.212 54.639 54.840 0.018 0.000 1.451 103 L CB 0.185 42.261 42.059 0.028 0.000 1.562 103 L HN 0.016 8.246 8.230 -0.000 0.000 0.617 104 E N 1.002 121.209 120.200 0.011 0.000 2.209 104 E HA -0.132 4.218 4.350 0.000 0.000 0.196 104 E C -0.161 176.442 176.600 0.006 0.000 0.993 104 E CA 1.055 57.460 56.400 0.008 0.000 0.819 104 E CB -0.052 29.652 29.700 0.007 0.000 0.745 104 E HN 0.373 8.733 8.360 -0.000 0.000 0.477 105 D N 1.057 121.460 120.400 0.004 0.000 2.374 105 D HA 0.026 4.666 4.640 0.000 0.000 0.240 105 D C 0.408 176.708 176.300 0.001 0.000 1.229 105 D CA 0.066 54.067 54.000 0.001 0.000 0.895 105 D CB 0.646 41.446 40.800 -0.001 0.000 1.046 105 D HN 0.073 8.443 8.370 -0.000 0.000 0.498 106 E N 1.771 121.972 120.200 0.001 0.000 2.277 106 E HA -0.338 4.012 4.350 0.000 0.000 0.216 106 E C 1.139 177.737 176.600 -0.003 0.000 1.068 106 E CA 1.365 57.765 56.400 -0.000 0.000 0.866 106 E CB 0.050 29.749 29.700 -0.001 0.000 0.749 106 E HN 0.445 8.805 8.360 -0.000 0.000 0.465 107 K N 0.044 120.441 120.400 -0.005 0.000 2.365 107 K HA -0.045 4.275 4.320 0.000 0.000 0.199 107 K C 2.067 178.662 176.600 -0.008 0.000 1.045 107 K CA 0.444 56.727 56.287 -0.008 0.000 0.962 107 K CB 0.038 32.532 32.500 -0.009 0.000 0.759 107 K HN 0.069 8.319 8.250 -0.000 0.000 0.469 108 R N 0.744 121.242 120.500 -0.003 0.000 2.093 108 R HA -0.071 4.269 4.340 0.000 0.000 0.224 108 R C 2.055 178.357 176.300 0.002 0.000 1.101 108 R CA 0.920 57.020 56.100 0.001 0.000 0.979 108 R CB 0.098 30.402 30.300 0.007 0.000 0.877 108 R HN 0.243 8.513 8.270 -0.000 0.000 0.441 109 E N 0.512 120.713 120.200 0.002 0.000 2.481 109 E HA -0.006 4.344 4.350 0.000 0.000 0.195 109 E C 0.603 177.195 176.600 -0.013 0.000 1.047 109 E CA 0.266 56.668 56.400 0.003 0.000 0.867 109 E CB 0.330 30.036 29.700 0.010 0.000 0.858 109 E HN 0.268 8.628 8.360 -0.000 0.000 0.513 110 A N 0.791 123.601 122.820 -0.017 0.000 2.460 110 A HA 0.218 4.538 4.320 0.000 0.000 0.258 110 A C 1.608 179.170 177.584 -0.036 0.000 1.300 110 A CA -0.300 51.722 52.037 -0.025 0.000 0.913 110 A CB 0.057 19.047 19.000 -0.017 0.000 1.031 110 A HN 0.147 8.297 8.150 -0.000 0.000 0.512 111 R N -1.212 119.262 120.500 -0.043 0.000 2.716 111 R HA 0.217 4.557 4.340 0.000 0.000 0.186 111 R C 1.446 177.697 176.300 -0.081 0.000 0.830 111 R CA 0.976 57.047 56.100 -0.048 0.000 1.059 111 R CB 0.065 30.351 30.300 -0.023 0.000 1.531 111 R HN 0.502 8.772 8.270 -0.000 0.000 0.633 112 L N -2.166 119.014 121.223 -0.072 0.000 2.730 112 L HA 0.585 4.925 4.340 0.000 0.000 0.236 112 L C 0.306 177.101 176.870 -0.125 0.000 1.061 112 L CA -0.007 54.781 54.840 -0.087 0.000 0.898 112 L CB 0.820 42.888 42.059 0.015 0.000 1.270 112 L HN -0.003 8.227 8.230 -0.000 0.000 0.500 113 E N 0.000 120.182 120.200 -0.029 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.463 56.400 0.106 0.000 0.976 113 E CB 0.000 29.837 29.700 0.228 0.000 0.812 113 E HN 0.000 8.360 8.360 -0.000 0.000 0.440