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 2pys_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNFSQAcYNS AIQGSVLTST cIRTNGGYNT SSIDLNSVIE NVDGSLKWQG DATA SEQUENCE SNFIETcRNT QLAGSSELAA EcKTRAQQFV STKINLDDHI AAIDGTLKYE DATA SEQUENCE LEH 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 2 G C 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 3 N N 0.030 118.734 118.700 0.006 0.000 2.747 3 N HA -0.195 4.559 4.740 0.024 0.000 0.249 3 N C 1.141 176.612 175.510 -0.065 0.000 1.107 3 N CA 1.225 54.242 53.050 -0.054 0.000 0.707 3 N CB -1.695 36.747 38.487 -0.075 0.000 1.054 3 N HN 0.873 9.253 8.380 -0.000 0.000 0.555 4 F N 0.729 120.656 119.950 -0.039 0.000 2.154 4 F HA -0.214 4.338 4.527 0.042 0.000 0.301 4 F C 2.224 177.995 175.800 -0.048 0.000 1.087 4 F CA 1.487 59.470 58.000 -0.029 0.000 1.274 4 F CB -0.984 38.014 39.000 -0.003 0.000 1.009 4 F HN 0.159 8.459 8.300 -0.000 0.000 0.485 5 S N -0.187 114.753 115.700 -1.266 0.000 2.469 5 S HA -0.240 4.245 4.470 0.024 0.000 0.238 5 S C 1.702 176.020 174.600 -0.471 0.000 0.998 5 S CA 1.221 58.830 58.200 -0.985 0.000 0.957 5 S CB -0.887 61.782 63.200 -0.885 0.000 0.764 5 S HN 0.739 9.049 8.310 -0.000 0.000 0.514 6 Q N 0.293 119.901 119.800 -0.321 0.000 2.436 6 Q HA 0.259 4.613 4.340 0.024 0.000 0.209 6 Q C 1.754 177.662 176.000 -0.154 0.000 0.965 6 Q CA 0.958 56.641 55.803 -0.200 0.000 0.910 6 Q CB -0.108 28.551 28.738 -0.133 0.000 0.980 6 Q HN 0.808 9.078 8.270 -0.000 0.000 0.491 7 A N -1.193 121.544 122.820 -0.138 0.000 2.508 7 A HA 0.230 4.565 4.320 0.024 0.000 0.250 7 A C 0.116 177.687 177.584 -0.022 0.000 1.208 7 A CA -0.329 51.685 52.037 -0.038 0.000 0.960 7 A CB 0.508 19.525 19.000 0.029 0.000 1.099 7 A HN 0.248 8.398 8.150 -0.000 0.000 0.542 8 c N -1.782 116.681 118.600 -0.228 0.000 2.848 8 c HA 0.882 5.466 4.570 0.024 0.000 0.317 8 c C -1.080 172.704 174.090 -0.510 0.000 1.260 8 c CA -0.791 55.476 56.329 -0.103 0.000 1.656 8 c CB 0.935 43.547 42.510 0.170 0.000 2.174 8 c HN 0.488 8.718 8.230 -0.000 0.000 0.479 9 Y N -0.014 120.364 120.300 0.130 0.000 2.581 9 Y HA 0.364 4.924 4.550 0.017 0.000 0.337 9 Y C 0.253 176.191 175.900 0.063 0.000 1.108 9 Y CA -0.758 57.388 58.100 0.076 0.000 1.033 9 Y CB 0.930 39.419 38.460 0.048 0.000 1.318 9 Y HN 0.790 9.070 8.280 -0.000 0.000 0.459 10 N N -0.079 118.738 118.700 0.194 0.000 2.725 10 N HA -0.167 4.588 4.740 0.024 0.000 0.251 10 N C -0.876 174.700 175.510 0.110 0.000 1.031 10 N CA 0.925 54.046 53.050 0.118 0.000 0.720 10 N CB -1.199 37.339 38.487 0.085 0.000 0.930 10 N HN 0.476 8.856 8.380 -0.000 0.000 0.543 11 S N -0.050 115.724 115.700 0.123 0.000 2.585 11 S HA 0.675 5.160 4.470 0.024 0.000 0.273 11 S C 0.770 175.428 174.600 0.097 0.000 1.339 11 S CA 0.054 58.335 58.200 0.135 0.000 1.028 11 S CB 1.801 65.129 63.200 0.213 0.000 0.906 11 S HN 0.611 8.921 8.310 -0.000 0.000 0.528 12 A N 1.946 124.816 122.820 0.083 0.000 2.574 12 A HA 0.741 5.076 4.320 0.024 0.000 0.297 12 A C -1.197 176.421 177.584 0.056 0.000 1.062 12 A CA -0.661 51.413 52.037 0.062 0.000 0.686 12 A CB 0.968 19.997 19.000 0.048 0.000 1.285 12 A HN 0.716 8.866 8.150 -0.000 0.000 0.403 13 I N 1.061 121.663 120.570 0.053 0.000 2.433 13 I HA 0.543 4.728 4.170 0.024 0.000 0.292 13 I C -0.544 175.599 176.117 0.043 0.000 1.001 13 I CA -0.630 60.702 61.300 0.053 0.000 1.119 13 I CB 2.170 40.208 38.000 0.064 0.000 1.289 13 I HN 0.702 8.912 8.210 -0.000 0.000 0.438 14 Q N 4.389 124.212 119.800 0.039 0.000 2.274 14 Q HA 0.581 4.936 4.340 0.024 0.000 0.268 14 Q C 0.064 176.078 176.000 0.025 0.000 1.015 14 Q CA 0.310 56.130 55.803 0.027 0.000 0.775 14 Q CB 1.933 30.682 28.738 0.018 0.000 1.256 14 Q HN 0.857 9.127 8.270 -0.000 0.000 0.442 15 G N 2.679 111.490 108.800 0.018 0.000 2.660 15 G HA2 -0.390 3.585 3.960 0.024 0.000 0.321 15 G HA3 -0.390 3.585 3.960 0.024 0.000 0.321 15 G C 0.631 175.551 174.900 0.033 0.000 1.246 15 G CA 0.986 46.087 45.100 0.001 0.000 1.000 15 G HN 1.421 9.711 8.290 -0.000 0.000 0.550 16 S N -0.519 115.182 115.700 0.001 0.000 2.577 16 S HA 0.541 5.026 4.470 0.024 0.000 0.219 16 S C 0.380 175.045 174.600 0.108 0.000 0.962 16 S CA 0.672 58.918 58.200 0.076 0.000 0.921 16 S CB 0.550 63.694 63.200 -0.093 0.000 0.789 16 S HN 1.113 9.423 8.310 -0.000 0.000 0.497 17 V N 2.622 122.574 119.914 0.063 0.000 2.398 17 V HA 0.511 4.646 4.120 0.024 0.000 0.286 17 V C -0.383 175.736 176.094 0.043 0.000 1.026 17 V CA -0.915 61.413 62.300 0.047 0.000 0.868 17 V CB 1.356 33.194 31.823 0.024 0.000 0.982 17 V HN 0.490 8.680 8.190 -0.000 0.000 0.443 18 L N 5.375 126.614 121.223 0.028 0.000 2.276 18 L HA 0.679 5.033 4.340 0.024 0.000 0.286 18 L C 0.149 177.012 176.870 -0.011 0.000 1.061 18 L CA 0.918 55.758 54.840 0.000 0.000 0.807 18 L CB 1.437 43.462 42.059 -0.057 0.000 1.177 18 L HN 0.747 8.977 8.230 -0.000 0.000 0.429 19 T N 3.543 118.103 114.554 0.010 0.000 2.863 19 T HA 0.692 5.057 4.350 0.024 0.000 0.285 19 T C -0.845 173.882 174.700 0.044 0.000 1.009 19 T CA -0.571 61.541 62.100 0.020 0.000 0.989 19 T CB 1.530 70.416 68.868 0.029 0.000 1.004 19 T HN 0.650 8.890 8.240 -0.000 0.000 0.455 20 S N 0.705 116.439 115.700 0.057 0.000 2.570 20 S HA 0.655 5.139 4.470 0.024 0.000 0.270 20 S C -1.294 173.383 174.600 0.129 0.000 1.149 20 S CA -0.602 57.666 58.200 0.114 0.000 0.837 20 S CB 1.742 65.042 63.200 0.166 0.000 1.124 20 S HN 0.618 8.928 8.310 -0.000 0.000 0.465 21 T N 2.517 117.175 114.554 0.173 0.000 2.788 21 T HA 0.537 4.902 4.350 0.024 0.000 0.296 21 T C -0.815 174.089 174.700 0.340 0.000 1.009 21 T CA -0.262 61.960 62.100 0.203 0.000 0.949 21 T CB -0.243 68.700 68.868 0.125 0.000 0.946 21 T HN 0.642 8.882 8.240 -0.000 0.000 0.453 22 c N 3.703 122.501 118.600 0.329 0.000 2.493 22 c HA 0.556 5.141 4.570 0.024 0.000 0.326 22 c C 0.664 174.933 174.090 0.299 0.000 1.200 22 c CA -1.313 55.211 56.329 0.326 0.000 1.739 22 c CB 0.432 43.065 42.510 0.205 0.000 2.300 22 c HN 0.810 9.040 8.230 -0.000 0.000 0.500 23 I N 3.138 123.837 120.570 0.214 0.000 2.587 23 I HA 0.080 4.264 4.170 0.024 0.000 0.284 23 I C 0.871 176.970 176.117 -0.029 0.000 1.134 23 I CA 0.522 61.787 61.300 -0.058 0.000 1.410 23 I CB 0.130 38.091 38.000 -0.064 0.000 1.392 23 I HN 0.619 8.829 8.210 -0.000 0.000 0.545 24 R N 4.071 124.527 120.500 -0.073 0.000 2.641 24 R HA 0.112 4.466 4.340 0.024 0.000 0.269 24 R C 1.278 177.554 176.300 -0.040 0.000 1.074 24 R CA -0.342 55.740 56.100 -0.030 0.000 1.133 24 R CB 0.330 30.615 30.300 -0.024 0.000 1.029 24 R HN 0.589 8.858 8.270 -0.000 0.000 0.488 25 T N 1.240 115.784 114.554 -0.017 0.000 2.699 25 T HA -0.187 4.178 4.350 0.024 0.000 0.268 25 T C 0.959 175.644 174.700 -0.026 0.000 1.036 25 T CA 1.874 63.964 62.100 -0.016 0.000 1.147 25 T CB -0.179 68.686 68.868 -0.006 0.000 0.862 25 T HN 0.614 8.854 8.240 -0.000 0.000 0.446 26 N N 0.086 118.768 118.700 -0.029 0.000 2.236 26 N HA 0.416 5.171 4.740 0.024 0.000 0.196 26 N C 0.324 175.807 175.510 -0.046 0.000 1.114 26 N CA -0.001 53.031 53.050 -0.030 0.000 0.859 26 N CB 0.961 39.437 38.487 -0.019 0.000 0.982 26 N HN 0.466 8.846 8.380 -0.000 0.000 0.493 27 G N -0.966 107.790 108.800 -0.074 0.000 2.335 27 G HA2 0.377 4.352 3.960 0.024 0.000 0.592 27 G HA3 0.377 4.352 3.960 0.024 0.000 0.592 27 G C -0.071 174.741 174.900 -0.147 0.000 1.442 27 G CA -0.686 44.346 45.100 -0.113 0.000 0.976 27 G HN 0.447 8.737 8.290 -0.000 0.000 0.652 28 G N -0.757 107.897 108.800 -0.244 0.000 2.697 28 G HA2 0.247 4.221 3.960 0.024 0.000 0.240 28 G HA3 0.247 4.221 3.960 0.024 0.000 0.240 28 G C -0.477 174.173 174.900 -0.417 0.000 1.346 28 G CA 0.489 45.436 45.100 -0.255 0.000 0.887 28 G HN 1.872 10.162 8.290 -0.000 0.000 0.569 29 Y N -0.237 120.079 120.300 0.027 0.000 2.512 29 Y HA 0.664 5.223 4.550 0.015 0.000 0.348 29 Y C 0.383 176.309 175.900 0.042 0.000 0.990 29 Y CA -0.733 57.393 58.100 0.043 0.000 1.033 29 Y CB 2.458 40.942 38.460 0.039 0.000 1.259 29 Y HN 0.850 9.130 8.280 -0.000 0.000 0.461 30 N N -0.287 118.545 118.700 0.220 0.000 2.240 30 N HA 0.558 5.313 4.740 0.024 0.000 0.302 30 N C -1.649 173.947 175.510 0.143 0.000 1.106 30 N CA -0.434 52.703 53.050 0.145 0.000 0.778 30 N CB 1.827 40.371 38.487 0.097 0.000 1.431 30 N HN 0.565 8.945 8.380 -0.000 0.000 0.479 31 T N 1.155 115.770 114.554 0.100 0.000 2.779 31 T HA 0.643 5.008 4.350 0.024 0.000 0.280 31 T C -0.731 174.005 174.700 0.061 0.000 0.987 31 T CA -0.565 61.584 62.100 0.082 0.000 0.966 31 T CB 0.595 69.500 68.868 0.061 0.000 0.933 31 T HN 0.607 8.847 8.240 -0.000 0.000 0.442 32 S N 1.997 117.730 115.700 0.055 0.000 2.661 32 S HA 0.869 5.354 4.470 0.024 0.000 0.285 32 S C -0.850 173.763 174.600 0.021 0.000 1.138 32 S CA -0.846 57.376 58.200 0.036 0.000 0.855 32 S CB 1.981 65.201 63.200 0.034 0.000 1.136 32 S HN 0.475 8.785 8.310 -0.000 0.000 0.484 33 S N 0.322 116.030 115.700 0.013 0.000 2.599 33 S HA 0.768 5.252 4.470 0.024 0.000 0.294 33 S C -1.196 173.405 174.600 0.001 0.000 1.094 33 S CA -0.764 57.439 58.200 0.005 0.000 0.931 33 S CB 1.354 64.561 63.200 0.011 0.000 1.093 33 S HN 0.839 9.149 8.310 -0.000 0.000 0.488 34 I N 1.583 122.152 120.570 -0.003 0.000 2.607 34 I HA 0.342 4.527 4.170 0.024 0.000 0.290 34 I C -1.735 174.399 176.117 0.028 0.000 1.129 34 I CA -0.567 60.739 61.300 0.011 0.000 1.042 34 I CB 1.712 39.714 38.000 0.003 0.000 1.242 34 I HN 0.502 8.712 8.210 -0.000 0.000 0.421 35 D N 7.319 127.741 120.400 0.035 0.000 2.352 35 D HA 0.212 4.867 4.640 0.024 0.000 0.245 35 D C 0.970 177.319 176.300 0.082 0.000 1.224 35 D CA 0.003 54.031 54.000 0.047 0.000 0.879 35 D CB 0.986 41.800 40.800 0.023 0.000 1.057 35 D HN 0.551 8.921 8.370 -0.000 0.000 0.491 36 L N 3.402 124.707 121.223 0.136 0.000 2.362 36 L HA -0.102 4.252 4.340 0.024 0.000 0.219 36 L C 1.914 178.963 176.870 0.298 0.000 1.134 36 L CA 0.276 55.237 54.840 0.202 0.000 0.807 36 L CB -0.386 41.796 42.059 0.205 0.000 0.927 36 L HN 0.340 8.570 8.230 -0.000 0.000 0.447 37 N N 0.201 119.052 118.700 0.252 0.000 2.348 37 N HA -0.182 4.573 4.740 0.024 0.000 0.185 37 N C 1.988 177.555 175.510 0.094 0.000 1.019 37 N CA 1.342 54.481 53.050 0.149 0.000 0.880 37 N CB 0.001 38.447 38.487 -0.068 0.000 0.965 37 N HN 0.382 8.762 8.380 -0.000 0.000 0.437 38 S N -1.333 114.399 115.700 0.053 0.000 2.447 38 S HA -0.076 4.409 4.470 0.024 0.000 0.233 38 S C 1.486 176.057 174.600 -0.049 0.000 1.006 38 S CA 1.178 59.373 58.200 -0.010 0.000 0.957 38 S CB -0.177 63.002 63.200 -0.034 0.000 0.773 38 S HN 0.222 8.532 8.310 -0.000 0.000 0.507 39 V N -3.000 116.908 119.914 -0.010 0.000 3.432 39 V HA 0.568 4.703 4.120 0.024 0.000 0.290 39 V C -0.228 175.912 176.094 0.076 0.000 1.591 39 V CA -0.684 61.578 62.300 -0.063 0.000 1.069 39 V CB -0.466 31.183 31.823 -0.290 0.000 0.892 39 V HN 0.376 8.566 8.190 -0.000 0.000 0.436 40 I N 2.319 122.914 120.570 0.042 0.000 2.498 40 I HA 0.586 4.770 4.170 0.024 0.000 0.290 40 I C -0.439 175.701 176.117 0.037 0.000 1.032 40 I CA -0.486 60.736 61.300 -0.131 0.000 1.073 40 I CB 2.335 40.023 38.000 -0.521 0.000 1.251 40 I HN 0.417 8.627 8.210 -0.000 0.000 0.426 41 E N 4.265 124.448 120.200 -0.029 0.000 2.235 41 E HA 0.397 4.761 4.350 0.024 0.000 0.265 41 E C -0.959 175.652 176.600 0.018 0.000 0.940 41 E CA -1.006 55.424 56.400 0.049 0.000 0.819 41 E CB 1.872 31.587 29.700 0.024 0.000 1.206 41 E HN 0.388 8.748 8.360 -0.000 0.000 0.409 42 N N 1.706 120.451 118.700 0.076 0.000 2.462 42 N HA 0.136 4.891 4.740 0.024 0.000 0.242 42 N C -1.541 173.974 175.510 0.008 0.000 1.010 42 N CA -0.544 52.531 53.050 0.041 0.000 0.939 42 N CB 1.205 39.742 38.487 0.082 0.000 1.127 42 N HN 0.367 8.747 8.380 -0.000 0.000 0.509 43 V N 3.791 123.698 119.914 -0.012 0.000 2.288 43 V HA 0.196 4.331 4.120 0.024 0.000 0.266 43 V C 0.324 176.408 176.094 -0.017 0.000 1.048 43 V CA -0.621 61.672 62.300 -0.012 0.000 0.842 43 V CB 0.214 32.031 31.823 -0.010 0.000 1.064 43 V HN 0.856 9.046 8.190 -0.000 0.000 0.472 44 D N 4.334 124.722 120.400 -0.020 0.000 2.723 44 D HA -0.173 4.482 4.640 0.024 0.000 0.236 44 D C 1.218 177.502 176.300 -0.026 0.000 1.138 44 D CA 1.997 55.981 54.000 -0.026 0.000 0.676 44 D CB -1.098 39.690 40.800 -0.020 0.000 1.069 44 D HN 1.284 9.654 8.370 -0.000 0.000 0.430 45 G N -1.839 106.946 108.800 -0.026 0.000 2.194 45 G HA2 -0.210 3.765 3.960 0.024 0.000 0.236 45 G HA3 -0.210 3.765 3.960 0.024 0.000 0.236 45 G C 0.336 175.231 174.900 -0.009 0.000 0.987 45 G CA 0.262 45.352 45.100 -0.016 0.000 0.635 45 G HN 0.776 9.066 8.290 -0.000 0.000 0.520 46 S N 0.640 116.327 115.700 -0.023 0.000 2.449 46 S HA 0.670 5.154 4.470 0.024 0.000 0.310 46 S C 0.349 174.904 174.600 -0.076 0.000 1.096 46 S CA -0.595 57.580 58.200 -0.042 0.000 1.095 46 S CB 1.397 64.575 63.200 -0.036 0.000 1.007 46 S HN 0.423 8.733 8.310 -0.000 0.000 0.474 47 L N 4.066 125.211 121.223 -0.129 0.000 2.410 47 L HA 0.333 4.687 4.340 0.024 0.000 0.273 47 L C 0.271 176.976 176.870 -0.276 0.000 1.144 47 L CA 0.359 55.053 54.840 -0.243 0.000 0.863 47 L CB 0.238 42.083 42.059 -0.356 0.000 1.140 47 L HN 0.482 8.712 8.230 -0.000 0.000 0.463 48 K N 2.316 122.541 120.400 -0.292 0.000 2.508 48 K HA 0.380 4.714 4.320 0.024 0.000 0.260 48 K C -1.224 175.212 176.600 -0.273 0.000 0.949 48 K CA -0.800 55.338 56.287 -0.249 0.000 0.834 48 K CB 1.979 34.435 32.500 -0.072 0.000 1.365 48 K HN 0.254 8.504 8.250 -0.000 0.000 0.437 49 W N 1.538 122.841 121.300 0.005 0.000 1.966 49 W HA 0.066 4.735 4.660 0.016 0.000 0.367 49 W C 0.413 176.916 176.519 -0.026 0.000 1.451 49 W CA 0.308 57.646 57.345 -0.012 0.000 1.538 49 W CB 0.325 29.797 29.460 0.021 0.000 1.251 49 W HN 0.496 8.676 8.180 -0.000 0.000 0.671 50 Q N -0.682 119.258 119.800 0.232 0.000 2.504 50 Q HA -0.121 4.233 4.340 0.024 0.000 0.274 50 Q C -0.214 175.820 176.000 0.056 0.000 1.103 50 Q CA 1.379 57.246 55.803 0.106 0.000 0.962 50 Q CB -2.174 26.633 28.738 0.115 0.000 1.322 50 Q HN 0.864 9.134 8.270 -0.000 0.000 0.500 51 G N -1.389 107.435 108.800 0.040 0.000 2.578 51 G HA2 0.760 4.734 3.960 0.024 0.000 0.302 51 G HA3 0.760 4.734 3.960 0.024 0.000 0.302 51 G C -1.151 173.761 174.900 0.019 0.000 1.243 51 G CA 0.348 45.461 45.100 0.021 0.000 0.843 51 G HN 0.766 9.056 8.290 -0.000 0.000 0.486 52 S N -1.966 113.752 115.700 0.031 0.000 2.611 52 S HA 0.601 5.086 4.470 0.024 0.000 0.268 52 S C -0.218 174.421 174.600 0.065 0.000 1.156 52 S CA 0.233 58.462 58.200 0.050 0.000 0.817 52 S CB 1.758 64.965 63.200 0.012 0.000 1.122 52 S HN 2.017 10.327 8.310 -0.000 0.000 0.466 53 N N -0.459 118.280 118.700 0.065 0.000 2.869 53 N HA -0.168 4.586 4.740 0.024 0.000 0.249 53 N C 0.194 175.697 175.510 -0.012 0.000 1.104 53 N CA 1.052 54.093 53.050 -0.015 0.000 0.760 53 N CB -2.148 36.325 38.487 -0.024 0.000 1.108 53 N HN 0.869 9.249 8.380 -0.000 0.000 0.555 54 F N -1.168 118.758 119.950 -0.040 0.000 2.202 54 F HA -0.013 4.525 4.527 0.017 0.000 0.301 54 F C 1.983 177.774 175.800 -0.016 0.000 1.082 54 F CA 0.849 58.826 58.000 -0.037 0.000 1.313 54 F CB -0.489 38.476 39.000 -0.059 0.000 1.024 54 F HN 0.174 8.474 8.300 -0.000 0.000 0.495 55 I N 1.507 121.477 120.570 -1.000 0.000 2.454 55 I HA -0.217 3.967 4.170 0.024 0.000 0.254 55 I C 2.357 178.312 176.117 -0.271 0.000 1.156 55 I CA 1.376 62.225 61.300 -0.750 0.000 1.433 55 I CB -0.805 36.749 38.000 -0.744 0.000 1.082 55 I HN 0.315 8.525 8.210 -0.000 0.000 0.432 56 E N 0.133 120.224 120.200 -0.181 0.000 2.160 56 E HA -0.182 4.182 4.350 0.024 0.000 0.195 56 E C 1.529 178.114 176.600 -0.025 0.000 0.991 56 E CA 1.809 58.160 56.400 -0.081 0.000 0.810 56 E CB -0.176 29.487 29.700 -0.062 0.000 0.742 56 E HN 0.544 8.904 8.360 -0.000 0.000 0.466 57 T N -3.180 111.373 114.554 -0.003 0.000 3.288 57 T HA 0.415 4.780 4.350 0.024 0.000 0.293 57 T C -0.021 174.757 174.700 0.129 0.000 1.008 57 T CA -0.561 61.559 62.100 0.034 0.000 0.929 57 T CB -0.718 68.140 68.868 -0.017 0.000 1.152 57 T HN 0.029 8.269 8.240 -0.000 0.000 0.517 58 c N 1.737 120.436 118.600 0.165 0.000 2.994 58 c HA 0.966 5.550 4.570 0.024 0.000 0.304 58 c C -0.290 173.901 174.090 0.168 0.000 1.273 58 c CA -1.234 55.248 56.329 0.256 0.000 1.537 58 c CB 2.147 44.843 42.510 0.309 0.000 2.001 58 c HN 0.893 9.123 8.230 -0.000 0.000 0.471 59 R N -0.135 120.443 120.500 0.130 0.000 2.766 59 R HA 0.566 4.920 4.340 0.024 0.000 0.270 59 R C -0.801 175.493 176.300 -0.011 0.000 1.035 59 R CA -0.656 55.445 56.100 0.003 0.000 0.911 59 R CB 0.393 30.618 30.300 -0.125 0.000 1.243 59 R HN 0.792 9.062 8.270 -0.000 0.000 0.460 60 N N -0.077 118.603 118.700 -0.034 0.000 2.725 60 N HA -0.210 4.545 4.740 0.024 0.000 0.251 60 N C -0.979 174.540 175.510 0.015 0.000 1.031 60 N CA 1.087 54.121 53.050 -0.026 0.000 0.720 60 N CB -0.928 37.522 38.487 -0.061 0.000 0.930 60 N HN 0.824 9.204 8.380 -0.000 0.000 0.543 61 T N -1.787 112.794 114.554 0.044 0.000 2.919 61 T HA 0.360 4.724 4.350 0.024 0.000 0.302 61 T C 0.038 174.767 174.700 0.049 0.000 1.031 61 T CA -0.215 61.931 62.100 0.077 0.000 1.127 61 T CB 1.840 70.788 68.868 0.134 0.000 0.952 61 T HN 0.207 8.447 8.240 -0.000 0.000 0.540 62 Q N 0.774 120.601 119.800 0.045 0.000 2.456 62 Q HA 0.495 4.849 4.340 0.024 0.000 0.284 62 Q C -1.544 174.480 176.000 0.041 0.000 1.061 62 Q CA -1.187 54.637 55.803 0.036 0.000 0.799 62 Q CB 2.584 31.336 28.738 0.024 0.000 1.445 62 Q HN 0.647 8.917 8.270 -0.000 0.000 0.411 63 L N 1.491 122.741 121.223 0.045 0.000 2.281 63 L HA 0.587 4.941 4.340 0.024 0.000 0.285 63 L C -1.062 175.832 176.870 0.041 0.000 1.074 63 L CA 0.154 55.026 54.840 0.054 0.000 0.817 63 L CB 0.832 42.931 42.059 0.068 0.000 1.168 63 L HN 0.718 8.948 8.230 -0.000 0.000 0.434 64 A N 4.444 127.286 122.820 0.037 0.000 2.288 64 A HA 0.732 5.066 4.320 0.024 0.000 0.320 64 A C 0.740 178.340 177.584 0.026 0.000 1.217 64 A CA 0.174 52.227 52.037 0.026 0.000 0.840 64 A CB 0.222 19.233 19.000 0.018 0.000 1.179 64 A HN 1.458 9.608 8.150 -0.000 0.000 0.504 65 G N 1.949 110.760 108.800 0.019 0.000 2.582 65 G HA2 -0.263 3.711 3.960 0.024 0.000 0.288 65 G HA3 -0.263 3.711 3.960 0.024 0.000 0.288 65 G C 1.236 176.143 174.900 0.012 0.000 1.247 65 G CA 0.619 45.725 45.100 0.009 0.000 0.972 65 G HN 1.255 9.545 8.290 -0.000 0.000 0.557 66 S N 0.049 115.740 115.700 -0.014 0.000 2.446 66 S HA 0.234 4.718 4.470 0.024 0.000 0.225 66 S C 2.093 176.681 174.600 -0.019 0.000 1.016 66 S CA 1.846 60.020 58.200 -0.045 0.000 0.943 66 S CB -0.051 63.075 63.200 -0.125 0.000 0.786 66 S HN 1.801 10.111 8.310 -0.000 0.000 0.508 67 S N -0.600 115.112 115.700 0.019 0.000 2.820 67 S HA 0.259 4.744 4.470 0.024 0.000 0.265 67 S C -0.413 174.285 174.600 0.162 0.000 1.043 67 S CA -0.519 57.748 58.200 0.112 0.000 1.245 67 S CB 0.300 63.477 63.200 -0.039 0.000 1.187 67 S HN 0.063 8.373 8.310 -0.000 0.000 0.673 68 E N 2.016 122.271 120.200 0.092 0.000 2.200 68 E HA 0.357 4.722 4.350 0.024 0.000 0.283 68 E C -0.920 175.710 176.600 0.051 0.000 1.015 68 E CA -0.553 55.886 56.400 0.064 0.000 0.819 68 E CB 1.939 31.658 29.700 0.031 0.000 1.081 68 E HN 0.409 8.769 8.360 -0.000 0.000 0.397 69 L N 2.589 123.821 121.223 0.015 0.000 2.281 69 L HA 0.408 4.762 4.340 0.024 0.000 0.285 69 L C -0.716 176.127 176.870 -0.045 0.000 1.074 69 L CA -0.189 54.636 54.840 -0.025 0.000 0.817 69 L CB 0.694 42.690 42.059 -0.107 0.000 1.168 69 L HN 0.470 8.700 8.230 -0.000 0.000 0.434 70 A N 4.678 127.491 122.820 -0.012 0.000 2.331 70 A HA 0.976 5.310 4.320 0.024 0.000 0.320 70 A C -0.547 177.045 177.584 0.013 0.000 1.138 70 A CA 0.095 52.127 52.037 -0.009 0.000 0.790 70 A CB 1.180 20.182 19.000 0.003 0.000 1.206 70 A HN 1.226 9.376 8.150 -0.000 0.000 0.470 71 A N 1.886 124.717 122.820 0.020 0.000 2.583 71 A HA 0.796 5.131 4.320 0.024 0.000 0.289 71 A C -1.020 176.605 177.584 0.069 0.000 1.151 71 A CA -0.673 51.401 52.037 0.063 0.000 0.695 71 A CB 0.981 20.059 19.000 0.130 0.000 1.290 71 A HN 0.741 8.891 8.150 -0.000 0.000 0.419 72 E N -0.161 120.095 120.200 0.093 0.000 2.133 72 E HA 0.522 4.887 4.350 0.024 0.000 0.274 72 E C -1.406 175.393 176.600 0.333 0.000 0.930 72 E CA -0.374 56.121 56.400 0.158 0.000 0.770 72 E CB 1.534 31.263 29.700 0.049 0.000 1.104 72 E HN 0.550 8.910 8.360 -0.000 0.000 0.403 73 c N 2.844 121.633 118.600 0.315 0.000 2.563 73 c HA 0.346 4.931 4.570 0.024 0.000 0.314 73 c C -0.015 174.097 174.090 0.036 0.000 1.199 73 c CA -1.034 55.429 56.329 0.223 0.000 1.564 73 c CB 1.205 43.787 42.510 0.120 0.000 2.173 73 c HN 0.687 8.917 8.230 -0.000 0.000 0.485 74 K N 2.004 122.270 120.400 -0.224 0.000 2.339 74 K HA 0.347 4.682 4.320 0.024 0.000 0.286 74 K C 0.784 177.271 176.600 -0.189 0.000 1.050 74 K CA 0.141 56.167 56.287 -0.435 0.000 0.956 74 K CB 0.894 33.044 32.500 -0.585 0.000 0.990 74 K HN 0.900 9.150 8.250 -0.000 0.000 0.475 75 T N 0.035 114.499 114.554 -0.150 0.000 2.701 75 T HA 0.064 4.429 4.350 0.024 0.000 0.303 75 T C 1.290 175.932 174.700 -0.096 0.000 1.030 75 T CA -0.308 61.738 62.100 -0.090 0.000 1.010 75 T CB 0.692 69.522 68.868 -0.063 0.000 1.007 75 T HN 0.557 8.797 8.240 -0.000 0.000 0.532 76 R N 0.418 120.879 120.500 -0.064 0.000 2.120 76 R HA -0.030 4.324 4.340 0.024 0.000 0.234 76 R C 2.599 178.862 176.300 -0.061 0.000 1.123 76 R CA 1.220 57.286 56.100 -0.057 0.000 0.975 76 R CB -0.811 29.466 30.300 -0.038 0.000 0.866 76 R HN 0.811 9.081 8.270 -0.000 0.000 0.446 77 A N 0.665 123.450 122.820 -0.059 0.000 2.239 77 A HA -0.087 4.247 4.320 0.024 0.000 0.209 77 A C 0.277 177.816 177.584 -0.074 0.000 1.171 77 A CA 0.461 52.466 52.037 -0.054 0.000 0.768 77 A CB 0.191 19.168 19.000 -0.039 0.000 0.790 77 A HN 0.286 8.436 8.150 -0.000 0.000 0.478 78 Q N -1.971 117.758 119.800 -0.119 0.000 2.501 78 Q HA -0.183 4.171 4.340 0.024 0.000 0.275 78 Q C -0.132 175.752 176.000 -0.193 0.000 1.074 78 Q CA 1.301 56.996 55.803 -0.179 0.000 0.974 78 Q CB -2.114 26.549 28.738 -0.124 0.000 1.307 78 Q HN 0.864 9.134 8.270 -0.000 0.000 0.513 79 Q N 0.067 119.771 119.800 -0.160 0.000 2.340 79 Q HA 0.532 4.887 4.340 0.024 0.000 0.259 79 Q C -0.903 175.023 176.000 -0.123 0.000 0.964 79 Q CA -0.306 55.444 55.803 -0.089 0.000 0.900 79 Q CB 0.490 29.210 28.738 -0.029 0.000 1.228 79 Q HN 0.074 8.344 8.270 -0.000 0.000 0.449 80 F N 3.603 123.554 119.950 0.002 0.000 2.578 80 F HA 0.275 4.816 4.527 0.023 0.000 0.376 80 F C 0.500 176.302 175.800 0.003 0.000 1.085 80 F CA 0.185 58.187 58.000 0.004 0.000 1.260 80 F CB 0.461 39.464 39.000 0.005 0.000 1.095 80 F HN 0.388 8.688 8.300 -0.000 0.000 0.573 81 V N -0.398 119.625 119.914 0.182 0.000 3.007 81 V HA 0.656 4.790 4.120 0.024 0.000 0.311 81 V C -0.331 175.821 176.094 0.096 0.000 1.120 81 V CA -1.069 61.294 62.300 0.105 0.000 0.980 81 V CB 1.649 33.502 31.823 0.050 0.000 1.033 81 V HN 0.565 8.755 8.190 -0.000 0.000 0.429 82 S N 1.879 117.616 115.700 0.061 0.000 2.548 82 S HA 0.626 5.111 4.470 0.024 0.000 0.277 82 S C 0.049 174.664 174.600 0.025 0.000 1.315 82 S CA 0.016 58.242 58.200 0.042 0.000 1.050 82 S CB 0.991 64.207 63.200 0.027 0.000 0.918 82 S HN 1.206 9.516 8.310 -0.000 0.000 0.497 83 T N 1.989 116.552 114.554 0.015 0.000 2.894 83 T HA 0.598 4.963 4.350 0.024 0.000 0.309 83 T C -1.844 172.837 174.700 -0.033 0.000 1.208 83 T CA -0.957 61.136 62.100 -0.012 0.000 1.016 83 T CB 0.879 69.735 68.868 -0.020 0.000 1.192 83 T HN 0.756 8.996 8.240 -0.000 0.000 0.491 84 K N 2.764 123.134 120.400 -0.051 0.000 2.482 84 K HA 0.838 5.173 4.320 0.024 0.000 0.257 84 K C -1.501 175.040 176.600 -0.099 0.000 0.969 84 K CA -1.093 55.154 56.287 -0.065 0.000 0.842 84 K CB 2.460 34.943 32.500 -0.029 0.000 1.359 84 K HN 0.563 8.813 8.250 -0.000 0.000 0.441 85 I N 1.234 121.729 120.570 -0.124 0.000 2.656 85 I HA 0.260 4.445 4.170 0.024 0.000 0.292 85 I C -1.540 174.566 176.117 -0.017 0.000 1.144 85 I CA -0.930 60.286 61.300 -0.140 0.000 1.038 85 I CB 2.330 40.095 38.000 -0.391 0.000 1.244 85 I HN 0.754 8.964 8.210 -0.000 0.000 0.420 86 N N 7.000 125.761 118.700 0.101 0.000 2.401 86 N HA 0.233 4.987 4.740 0.024 0.000 0.255 86 N C 0.653 176.381 175.510 0.363 0.000 1.110 86 N CA 0.033 53.191 53.050 0.180 0.000 0.949 86 N CB 0.886 39.462 38.487 0.148 0.000 1.110 86 N HN 0.654 9.034 8.380 -0.000 0.000 0.490 87 L N 1.725 123.165 121.223 0.361 0.000 2.362 87 L HA -0.055 4.299 4.340 0.024 0.000 0.219 87 L C 1.046 178.218 176.870 0.502 0.000 1.134 87 L CA 0.514 55.670 54.840 0.528 0.000 0.807 87 L CB -0.090 42.221 42.059 0.420 0.000 0.927 87 L HN 0.406 8.636 8.230 -0.000 0.000 0.447 88 D N 0.255 120.867 120.400 0.353 0.000 2.310 88 D HA -0.148 4.506 4.640 0.024 0.000 0.212 88 D C 1.623 177.952 176.300 0.049 0.000 0.965 88 D CA 0.754 54.864 54.000 0.183 0.000 0.879 88 D CB -0.020 40.786 40.800 0.010 0.000 0.921 88 D HN 0.293 8.663 8.370 -0.000 0.000 0.510 89 D N -0.510 119.934 120.400 0.073 0.000 2.123 89 D HA -0.142 4.512 4.640 0.024 0.000 0.196 89 D C 1.263 177.184 176.300 -0.632 0.000 0.992 89 D CA 1.336 55.216 54.000 -0.199 0.000 0.833 89 D CB -0.082 40.721 40.800 0.005 0.000 0.954 89 D HN 0.451 8.821 8.370 -0.000 0.000 0.455 90 H N -2.163 116.592 119.070 -0.525 0.000 3.771 90 H HA 0.234 4.803 4.556 0.022 0.000 0.260 90 H C -0.192 174.842 175.328 -0.490 0.000 1.158 90 H CA -0.421 55.152 56.048 -0.791 0.000 1.170 90 H CB 1.296 30.174 29.762 -1.473 0.000 1.539 90 H HN -0.084 8.196 8.280 -0.000 0.000 0.634 91 I N 2.028 122.575 120.570 -0.038 0.000 2.325 91 I HA 0.461 4.645 4.170 0.024 0.000 0.291 91 I C 0.501 176.687 176.117 0.114 0.000 1.019 91 I CA -0.473 60.845 61.300 0.031 0.000 1.302 91 I CB 0.435 38.421 38.000 -0.024 0.000 1.401 91 I HN 0.091 8.301 8.210 -0.000 0.000 0.485 92 A N 5.385 128.232 122.820 0.044 0.000 2.330 92 A HA 0.893 5.228 4.320 0.024 0.000 0.329 92 A C -0.212 177.437 177.584 0.109 0.000 1.135 92 A CA -0.676 51.411 52.037 0.083 0.000 0.817 92 A CB 1.345 20.347 19.000 0.005 0.000 1.269 92 A HN 0.766 8.916 8.150 -0.000 0.000 0.469 93 A N 1.400 124.301 122.820 0.136 0.000 2.253 93 A HA 0.623 4.958 4.320 0.024 0.000 0.316 93 A C -0.558 177.063 177.584 0.063 0.000 1.327 93 A CA -0.199 51.906 52.037 0.113 0.000 0.917 93 A CB -0.415 18.671 19.000 0.143 0.000 1.162 93 A HN 0.641 8.791 8.150 -0.000 0.000 0.535 94 I N 2.705 123.304 120.570 0.048 0.000 2.371 94 I HA 0.181 4.365 4.170 0.024 0.000 0.282 94 I C 0.027 176.163 176.117 0.033 0.000 1.031 94 I CA -0.219 61.101 61.300 0.033 0.000 1.180 94 I CB 1.100 39.116 38.000 0.027 0.000 1.336 94 I HN 0.808 9.018 8.210 -0.000 0.000 0.467 95 D N 5.771 126.188 120.400 0.028 0.000 2.686 95 D HA -0.217 4.438 4.640 0.024 0.000 0.235 95 D C 1.114 177.435 176.300 0.036 0.000 1.160 95 D CA 1.526 55.541 54.000 0.024 0.000 0.645 95 D CB -0.685 40.126 40.800 0.018 0.000 1.039 95 D HN 1.075 9.445 8.370 -0.000 0.000 0.423 96 G N -0.925 107.906 108.800 0.051 0.000 2.162 96 G HA2 -0.260 3.715 3.960 0.024 0.000 0.260 96 G HA3 -0.260 3.715 3.960 0.024 0.000 0.260 96 G C 0.454 175.401 174.900 0.078 0.000 0.976 96 G CA 0.561 45.706 45.100 0.075 0.000 0.655 96 G HN 0.771 9.061 8.290 -0.000 0.000 0.533 97 T N 0.811 115.402 114.554 0.061 0.000 2.841 97 T HA 0.606 4.970 4.350 0.024 0.000 0.283 97 T C 0.333 175.057 174.700 0.040 0.000 1.000 97 T CA -0.595 61.535 62.100 0.049 0.000 0.977 97 T CB 1.740 70.632 68.868 0.039 0.000 0.979 97 T HN 0.339 8.579 8.240 -0.000 0.000 0.446 98 L N 3.867 125.103 121.223 0.021 0.000 2.367 98 L HA 0.471 4.825 4.340 0.024 0.000 0.275 98 L C 0.438 177.311 176.870 0.005 0.000 1.129 98 L CA -0.123 54.708 54.840 -0.015 0.000 0.839 98 L CB 0.261 42.266 42.059 -0.090 0.000 1.133 98 L HN 0.295 8.525 8.230 -0.000 0.000 0.453 99 K N 3.099 123.509 120.400 0.016 0.000 2.498 99 K HA 0.270 4.605 4.320 0.024 0.000 0.254 99 K C -1.253 175.390 176.600 0.072 0.000 0.933 99 K CA -0.897 55.420 56.287 0.050 0.000 0.806 99 K CB 2.457 34.983 32.500 0.042 0.000 1.301 99 K HN 0.260 8.510 8.250 -0.000 0.000 0.432 100 Y N 2.068 122.360 120.300 -0.013 0.000 2.425 100 Y HA 0.069 4.630 4.550 0.017 0.000 0.331 100 Y C -0.089 175.791 175.900 -0.033 0.000 1.157 100 Y CA 0.802 58.887 58.100 -0.026 0.000 1.372 100 Y CB 0.725 39.169 38.460 -0.028 0.000 1.253 100 Y HN 0.363 8.643 8.280 -0.000 0.000 0.536 101 E N 5.733 125.588 120.200 -0.574 0.000 2.317 101 E HA 0.308 4.672 4.350 0.024 0.000 0.270 101 E C -0.711 175.570 176.600 -0.531 0.000 0.885 101 E CA -0.777 55.391 56.400 -0.387 0.000 0.760 101 E CB 2.427 31.985 29.700 -0.238 0.000 1.227 101 E HN 0.703 9.063 8.360 -0.000 0.000 0.434 102 L N 1.494 122.504 121.223 -0.354 0.000 2.505 102 L HA 0.080 4.434 4.340 0.024 0.000 0.226 102 L C 1.585 178.198 176.870 -0.428 0.000 1.211 102 L CA 0.020 54.635 54.840 -0.375 0.000 0.828 102 L CB 0.380 42.109 42.059 -0.550 0.000 1.331 102 L HN 0.585 8.815 8.230 -0.000 0.000 0.513 103 E N 0.080 120.045 120.200 -0.390 0.000 2.368 103 E HA 0.031 4.395 4.350 0.024 0.000 0.188 103 E C -0.566 175.922 176.600 -0.186 0.000 1.061 103 E CA -0.077 56.163 56.400 -0.268 0.000 0.933 103 E CB -0.289 29.331 29.700 -0.134 0.000 1.091 103 E HN 0.661 9.021 8.360 -0.000 0.000 0.458 104 H N 0.000 119.034 119.070 -0.060 0.000 2.539 104 H HA 0.000 4.571 4.556 0.025 0.000 0.296 104 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 104 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 104 H HN 0.000 8.280 8.280 -0.000 0.000 0.496