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 1bhu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APScPAGSLc TYSGTGLSGA RTVIPASDME KAGTDGVKLP ASARSFANGT DATA SEQUENCE HFTLRYGPAR KVTCVRFPCY QYATVGKVAP GAQLRSLPSP GATVTVGQDL DATA SEQUENCE GD 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 P HA 0.079 4.439 4.420 -0.101 0.000 0.235 2 P C -1.241 176.045 177.300 -0.022 0.000 1.765 2 P CA -0.410 62.654 63.100 -0.061 0.000 1.034 2 P CB -1.296 30.349 31.700 -0.092 0.000 1.984 3 S N 0.052 115.783 115.700 0.052 0.000 2.511 3 S HA 0.067 4.509 4.470 -0.047 0.000 0.214 3 S C 0.703 175.210 174.600 -0.154 0.000 0.997 3 S CA 0.399 58.583 58.200 -0.027 0.000 0.908 3 S CB 1.128 64.338 63.200 0.017 0.000 0.803 3 S HN 0.302 8.663 8.310 0.173 0.053 0.504 4 c N 2.431 120.961 118.600 -0.116 0.000 2.758 4 c HA 0.038 4.381 4.570 -0.498 -0.072 0.371 4 c C -0.398 173.612 174.090 -0.134 0.000 1.342 4 c CA -1.287 54.914 56.329 -0.214 0.000 2.257 4 c CB -0.615 41.947 42.510 0.087 0.000 2.621 4 c HN -0.561 7.719 8.230 0.082 0.000 0.730 5 P HA -0.042 4.327 4.420 -0.085 0.000 0.258 5 P C -1.996 175.268 177.300 -0.060 0.000 1.251 5 P CA 0.564 63.615 63.100 -0.081 0.000 0.694 5 P CB 1.155 32.812 31.700 -0.072 0.000 1.439 6 A N -4.646 118.150 122.820 -0.040 0.000 2.580 6 A HA 0.254 4.552 4.320 -0.037 0.000 0.301 6 A C -1.445 176.130 177.584 -0.016 0.000 1.054 6 A CA 0.473 52.490 52.037 -0.034 0.000 0.751 6 A CB 0.902 19.876 19.000 -0.044 0.000 1.275 6 A HN -0.387 7.742 8.150 -0.034 0.000 0.403 7 G N 1.827 110.623 108.800 -0.006 0.000 3.505 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 7 G HA3 -0.187 3.774 3.960 0.002 0.000 0.210 7 G C -0.744 174.165 174.900 0.014 0.000 1.047 7 G CA 0.465 45.567 45.100 0.003 0.000 0.884 7 G HN 0.519 8.805 8.290 -0.008 0.000 0.434 8 S N -0.680 115.037 115.700 0.027 0.000 2.656 8 S HA 0.136 4.623 4.470 0.027 0.000 0.273 8 S C -1.768 172.878 174.600 0.077 0.000 1.168 8 S CA -0.336 57.887 58.200 0.037 0.000 0.817 8 S CB 3.060 66.278 63.200 0.030 0.000 1.146 8 S HN -0.590 7.739 8.310 0.032 0.000 0.475 9 L N 5.110 126.376 121.223 0.071 0.000 2.376 9 L HA 0.443 5.340 4.340 0.296 -0.379 0.250 9 L C -0.174 176.775 176.870 0.132 0.000 1.335 9 L CA -0.766 54.146 54.840 0.120 0.000 1.214 9 L CB -0.014 42.014 42.059 -0.053 0.000 1.395 9 L HN 0.262 8.401 8.230 0.034 0.111 0.424 10 c N 4.223 122.950 118.600 0.212 0.000 2.428 10 c HA 0.516 5.335 4.570 0.139 -0.165 0.362 10 c C 0.366 174.677 174.090 0.368 0.000 1.114 10 c CA -3.356 53.099 56.329 0.209 0.000 1.473 10 c CB -2.547 40.054 42.510 0.150 0.000 2.003 10 c HN 0.374 8.731 8.230 0.217 0.004 0.526 11 T N 3.019 117.722 114.554 0.248 0.000 2.899 11 T HA 0.787 5.632 4.350 0.301 -0.314 0.295 11 T C -0.937 173.923 174.700 0.267 0.000 1.033 11 T CA -1.936 60.294 62.100 0.217 0.000 1.084 11 T CB 1.429 70.308 68.868 0.020 0.000 0.979 11 T HN -0.166 8.153 8.240 0.131 0.000 0.532 12 Y N -3.208 117.151 120.300 0.100 0.000 2.604 12 Y HA 0.879 5.675 4.550 0.046 -0.218 0.331 12 Y C -1.933 173.999 175.900 0.053 0.000 1.158 12 Y CA -1.935 56.200 58.100 0.060 0.000 1.056 12 Y CB 2.994 41.484 38.460 0.050 0.000 1.330 12 Y HN -0.293 7.689 8.280 -0.496 0.000 0.457 13 S N 1.137 116.930 115.700 0.155 0.000 2.514 13 S HA 0.403 4.980 4.470 -0.008 -0.112 0.179 13 S C 0.174 174.871 174.600 0.161 0.000 1.409 13 S CA -2.188 56.061 58.200 0.082 0.000 1.138 13 S CB -0.669 62.558 63.200 0.045 0.000 1.217 13 S HN 0.274 8.665 8.310 0.196 0.036 0.493 14 G N 1.619 110.598 108.800 0.297 0.000 4.990 14 G HA2 -0.050 3.990 3.960 0.134 0.000 0.221 14 G HA3 -0.050 4.001 3.960 0.152 0.000 0.221 14 G C -1.848 173.184 174.900 0.220 0.000 0.986 14 G CA 0.332 45.553 45.100 0.202 0.000 1.002 14 G HN -0.698 7.893 8.290 0.501 0.000 0.531 15 T N -2.157 112.633 114.554 0.394 0.000 1.048 15 T HA -0.394 4.298 4.350 0.571 0.000 0.714 15 T C 0.081 174.753 174.700 -0.047 0.000 0.982 15 T CA 1.002 63.275 62.100 0.289 0.000 3.779 15 T CB -0.974 67.976 68.868 0.136 0.000 2.136 15 T HN -0.442 8.086 8.240 0.480 0.000 0.373 16 G N 3.202 111.754 108.800 -0.412 0.000 2.155 16 G HA2 -0.186 3.753 3.960 -0.360 0.000 0.135 16 G HA3 -0.186 3.625 3.960 -0.248 0.000 0.135 16 G C -0.691 173.793 174.900 -0.693 0.000 1.023 16 G CA -0.181 44.655 45.100 -0.439 0.000 0.688 16 G HN 0.291 8.201 8.290 -0.633 0.000 0.499 17 L N -3.881 116.348 121.223 -1.656 0.000 4.179 17 L HA -0.391 3.160 4.340 -1.315 0.000 0.418 17 L C -1.640 175.045 176.870 -0.307 0.000 1.168 17 L CA 1.253 55.475 54.840 -1.030 0.000 0.972 17 L CB -1.283 40.495 42.059 -0.469 0.000 2.005 17 L HN -0.190 6.119 8.230 -3.202 0.000 0.935 18 S N -0.659 114.907 115.700 -0.224 0.000 2.521 18 S HA 0.092 4.546 4.470 -0.026 0.000 0.278 18 S C 0.085 174.747 174.600 0.104 0.000 1.140 18 S CA -0.890 57.297 58.200 -0.021 0.000 1.028 18 S CB 1.506 64.683 63.200 -0.037 0.000 1.203 18 S HN -0.613 7.419 8.310 -0.378 0.051 0.491 19 G N 0.007 108.854 108.800 0.077 0.000 2.634 19 G HA2 -0.407 3.588 3.960 0.059 0.000 0.309 19 G HA3 -0.407 3.784 3.960 0.108 -0.167 0.309 19 G C -0.393 174.560 174.900 0.089 0.000 1.265 19 G CA 0.730 45.882 45.100 0.086 0.000 0.998 19 G HN 0.075 8.392 8.290 0.045 0.000 0.551 20 A N 5.034 127.910 122.820 0.093 0.000 3.030 20 A HA 0.043 4.398 4.320 0.058 0.000 0.273 20 A C -0.641 177.011 177.584 0.113 0.000 1.841 20 A CA -0.881 51.202 52.037 0.077 0.000 1.479 20 A CB -1.179 17.853 19.000 0.053 0.000 1.048 20 A HN 0.113 8.262 8.150 0.094 0.058 0.612 21 R N 3.137 123.708 120.500 0.118 0.000 2.316 21 R HA 0.442 5.079 4.340 0.249 -0.148 0.314 21 R C -0.354 176.006 176.300 0.101 0.000 1.069 21 R CA -0.688 55.500 56.100 0.147 0.000 0.959 21 R CB 0.431 30.786 30.300 0.093 0.000 0.987 21 R HN 0.236 8.510 8.270 0.090 0.050 0.446 22 T N 3.553 118.176 114.554 0.115 0.000 2.907 22 T HA 0.262 4.643 4.350 0.052 0.000 0.290 22 T C -2.038 172.707 174.700 0.075 0.000 1.066 22 T CA -2.708 59.434 62.100 0.070 0.000 1.012 22 T CB 3.239 72.136 68.868 0.048 0.000 1.184 22 T HN 1.264 9.475 8.240 0.168 0.130 0.522 23 V N -0.013 119.928 119.914 0.046 0.000 2.638 23 V HA 0.224 4.383 4.120 0.065 0.000 0.306 23 V C -1.965 174.140 176.094 0.019 0.000 1.052 23 V CA -1.701 60.625 62.300 0.043 0.000 0.885 23 V CB 2.203 34.046 31.823 0.034 0.000 0.999 23 V HN 0.191 8.401 8.190 0.032 0.000 0.424 24 I N 4.007 124.585 120.570 0.012 0.000 2.623 24 I HA 0.476 4.642 4.170 -0.006 0.000 0.275 24 I C -1.795 174.320 176.117 -0.003 0.000 1.108 24 I CA -3.643 57.651 61.300 -0.009 0.000 1.120 24 I CB 1.523 39.496 38.000 -0.045 0.000 1.249 24 I HN -0.220 7.874 8.210 0.029 0.133 0.500 25 P HA 0.028 4.455 4.420 0.012 0.000 0.241 25 P C -0.472 176.828 177.300 0.000 0.000 1.760 25 P CA -0.763 62.341 63.100 0.007 0.000 1.081 25 P CB -1.733 29.972 31.700 0.010 0.000 1.975 26 A N 1.256 124.070 122.820 -0.010 0.000 2.154 26 A HA -0.377 3.987 4.320 -0.037 -0.066 0.274 26 A C -0.962 176.617 177.584 -0.009 0.000 1.373 26 A CA 1.300 53.325 52.037 -0.020 0.000 0.751 26 A CB -1.265 17.724 19.000 -0.017 0.000 1.149 26 A HN 0.252 8.356 8.150 -0.010 0.039 0.337 27 S N -2.699 112.994 115.700 -0.012 0.000 3.897 27 S HA -0.068 4.402 4.470 -0.001 0.000 0.214 27 S C 0.830 175.425 174.600 -0.008 0.000 1.102 27 S CA 0.542 58.739 58.200 -0.005 0.000 1.116 27 S CB 0.375 63.575 63.200 0.000 0.000 1.288 27 S HN -0.388 7.910 8.310 -0.020 0.000 0.458 28 D N 2.694 123.087 120.400 -0.012 0.000 2.219 28 D HA -0.167 4.469 4.640 -0.006 0.000 0.205 28 D C 1.284 177.572 176.300 -0.019 0.000 0.970 28 D CA 3.024 57.017 54.000 -0.012 0.000 0.851 28 D CB -0.229 40.562 40.800 -0.014 0.000 0.943 28 D HN 0.344 8.706 8.370 -0.013 0.000 0.488 29 M N -2.237 117.344 119.600 -0.032 0.000 2.296 29 M HA -0.217 4.232 4.480 -0.051 0.000 0.265 29 M C 1.290 177.574 176.300 -0.028 0.000 1.064 29 M CA 2.328 57.602 55.300 -0.044 0.000 1.109 29 M CB 0.248 32.811 32.600 -0.062 0.000 1.396 29 M HN -0.082 8.222 8.290 -0.032 -0.033 0.430 30 E N -2.458 117.733 120.200 -0.016 0.000 2.418 30 E HA -0.203 4.144 4.350 -0.005 0.000 0.197 30 E C 0.950 177.551 176.600 0.001 0.000 1.026 30 E CA 2.120 58.517 56.400 -0.005 0.000 0.862 30 E CB -0.536 29.165 29.700 0.001 0.000 0.799 30 E HN -0.295 7.872 8.360 -0.016 0.183 0.518 31 K N -2.267 118.133 120.400 -0.000 0.000 2.211 31 K HA -0.062 4.264 4.320 0.010 0.000 0.201 31 K C 0.414 177.022 176.600 0.014 0.000 1.052 31 K CA 1.387 57.679 56.287 0.008 0.000 0.973 31 K CB 0.796 33.299 32.500 0.006 0.000 0.766 31 K HN -0.448 7.590 8.250 -0.006 0.208 0.466 32 A N -3.297 119.526 122.820 0.006 0.000 1.862 32 A HA 0.099 4.441 4.320 0.036 0.000 0.211 32 A C 0.978 178.563 177.584 0.001 0.000 1.220 32 A CA 1.020 53.064 52.037 0.012 0.000 0.616 32 A CB 1.165 20.162 19.000 -0.004 0.000 0.878 32 A HN -0.515 7.519 8.150 -0.006 0.113 0.453 33 G N -2.220 106.569 108.800 -0.019 0.000 2.134 33 G HA2 -0.221 3.822 3.960 -0.016 0.000 0.225 33 G HA3 -0.221 3.736 3.960 -0.015 -0.006 0.225 33 G C -0.606 174.262 174.900 -0.054 0.000 1.944 33 G CA 0.625 45.710 45.100 -0.024 0.000 1.512 33 G HN 0.604 8.754 8.290 -0.026 0.125 0.493 34 T N 4.868 119.375 114.554 -0.078 0.000 3.252 34 T HA 0.332 4.727 4.350 -0.120 -0.117 0.286 34 T C -1.153 173.455 174.700 -0.153 0.000 1.013 34 T CA -1.441 60.583 62.100 -0.128 0.000 0.914 34 T CB 0.205 68.974 68.868 -0.165 0.000 1.131 34 T HN 0.047 8.248 8.240 -0.065 0.000 0.529 35 D N 0.330 120.661 120.400 -0.115 0.000 2.730 35 D HA -0.358 4.234 4.640 -0.080 0.000 0.227 35 D C -0.467 175.738 176.300 -0.159 0.000 1.196 35 D CA 1.472 55.401 54.000 -0.118 0.000 0.620 35 D CB -0.458 40.259 40.800 -0.138 0.000 1.012 35 D HN 0.179 8.430 8.370 -0.086 0.068 0.411 36 G N -3.911 104.802 108.800 -0.145 0.000 2.764 36 G HA2 -0.082 3.691 3.960 -0.358 0.000 0.278 36 G HA3 -0.082 3.809 3.960 -0.114 0.000 0.278 36 G C -0.913 173.955 174.900 -0.053 0.000 0.686 36 G CA 0.410 45.406 45.100 -0.172 0.000 2.105 36 G HN 0.201 8.432 8.290 -0.102 -0.002 0.562 37 V N -2.831 116.961 119.914 -0.203 0.000 3.164 37 V HA 0.401 4.611 4.120 -0.153 -0.182 0.312 37 V C -1.940 174.030 176.094 -0.206 0.000 1.612 37 V CA -2.635 59.545 62.300 -0.200 0.000 0.978 37 V CB 2.668 34.335 31.823 -0.261 0.000 1.015 37 V HN -0.206 7.793 8.190 -0.261 0.033 0.484 38 K N 1.620 121.942 120.400 -0.130 0.000 2.273 38 K HA -0.127 4.144 4.320 -0.083 0.000 0.287 38 K C -1.314 175.261 176.600 -0.043 0.000 1.089 38 K CA 0.064 56.308 56.287 -0.072 0.000 0.909 38 K CB -0.026 32.459 32.500 -0.026 0.000 1.123 38 K HN 0.297 8.473 8.250 -0.125 0.000 0.473 39 L N 7.042 128.244 121.223 -0.034 0.000 2.270 39 L HA 0.328 4.667 4.340 -0.001 0.000 0.286 39 L C -2.328 174.565 176.870 0.038 0.000 1.059 39 L CA -3.138 51.707 54.840 0.008 0.000 0.839 39 L CB 1.846 43.920 42.059 0.025 0.000 1.221 39 L HN -0.092 8.093 8.230 -0.050 0.015 0.431 40 P HA 0.137 4.571 4.420 0.023 0.000 0.302 40 P C -0.966 176.344 177.300 0.017 0.000 1.301 40 P CA -0.599 62.514 63.100 0.021 0.000 0.745 40 P CB 0.736 32.441 31.700 0.009 0.000 1.331 41 A N -2.626 120.189 122.820 -0.008 0.000 1.704 41 A HA 0.236 4.630 4.320 -0.056 -0.107 0.205 41 A C -1.255 176.300 177.584 -0.048 0.000 1.837 41 A CA 0.501 52.516 52.037 -0.037 0.000 1.364 41 A CB 0.988 19.973 19.000 -0.025 0.000 1.377 41 A HN 0.306 8.453 8.150 -0.005 0.000 0.390 42 S N 0.435 116.125 115.700 -0.018 0.000 2.752 42 S HA -0.291 4.183 4.470 0.008 0.000 0.329 42 S C 0.749 175.342 174.600 -0.012 0.000 1.204 42 S CA 1.101 59.300 58.200 -0.003 0.000 1.252 42 S CB -1.303 61.900 63.200 0.006 0.000 1.053 42 S HN -0.319 7.985 8.310 -0.009 0.000 0.533 43 A N 4.461 127.279 122.820 -0.004 0.000 2.846 43 A HA -0.429 3.996 4.320 0.063 -0.067 0.287 43 A C -1.051 176.476 177.584 -0.096 0.000 1.469 43 A CA 0.936 52.973 52.037 0.000 0.000 0.757 43 A CB -0.561 18.454 19.000 0.025 0.000 1.033 43 A HN 0.536 8.698 8.150 0.020 0.000 0.516 44 R N -3.754 116.602 120.500 -0.240 0.000 2.610 44 R HA 0.123 4.443 4.340 -0.308 -0.165 0.174 44 R C -1.545 174.565 176.300 -0.316 0.000 1.305 44 R CA 0.319 56.257 56.100 -0.271 0.000 1.130 44 R CB 1.270 31.511 30.300 -0.098 0.000 1.433 44 R HN 0.068 8.183 8.270 -0.259 0.000 0.735 45 S N 0.433 115.676 115.700 -0.762 0.000 3.012 45 S HA 0.452 4.907 4.470 -0.026 0.000 0.254 45 S C -1.940 172.619 174.600 -0.069 0.000 1.030 45 S CA -1.026 56.955 58.200 -0.366 0.000 1.053 45 S CB 3.026 66.061 63.200 -0.275 0.000 1.286 45 S HN -0.626 6.725 8.310 -1.598 0.000 0.633 46 F N -7.843 112.170 119.950 0.104 0.000 3.069 46 F HA 0.565 5.635 4.527 0.540 -0.220 0.333 46 F C -3.011 172.876 175.800 0.146 0.000 1.111 46 F CA -0.446 57.708 58.000 0.257 0.000 0.868 46 F CB 1.436 40.480 39.000 0.073 0.000 1.409 46 F HN -0.435 7.784 8.300 -0.135 0.000 0.450 47 A N -1.906 121.082 122.820 0.279 0.000 2.312 47 A HA 0.271 4.667 4.320 -0.094 -0.133 0.326 47 A C -1.361 176.290 177.584 0.113 0.000 1.172 47 A CA -1.963 50.106 52.037 0.054 0.000 0.821 47 A CB 1.780 20.810 19.000 0.050 0.000 1.166 47 A HN 0.149 8.643 8.150 0.412 -0.097 0.493 48 N N 3.334 121.980 118.700 -0.090 0.000 3.083 48 N HA 0.121 4.872 4.740 0.018 0.000 0.260 48 N C -0.077 175.397 175.510 -0.060 0.000 1.163 48 N CA -0.636 52.337 53.050 -0.129 0.000 1.060 48 N CB 0.298 38.512 38.487 -0.456 0.000 1.345 48 N HN 0.869 8.989 8.380 -0.178 0.153 0.515 49 G N 2.448 111.252 108.800 0.007 0.000 3.392 49 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.247 49 G HA3 -0.038 4.130 3.960 0.016 -0.199 0.247 49 G C -1.217 173.689 174.900 0.010 0.000 1.161 49 G CA -0.046 45.057 45.100 0.006 0.000 1.739 49 G HN -0.146 8.123 8.290 0.051 0.052 0.619 50 T N -1.552 113.005 114.554 0.005 0.000 2.661 50 T HA -0.047 4.340 4.350 0.060 0.000 0.274 50 T C -2.513 172.229 174.700 0.070 0.000 2.041 50 T CA -0.525 61.587 62.100 0.019 0.000 0.941 50 T CB 0.767 69.597 68.868 -0.063 0.000 2.190 50 T HN -0.257 7.859 8.240 -0.017 0.114 0.426 51 H N -1.276 117.893 119.070 0.165 0.000 2.605 51 H HA 0.164 4.865 4.556 0.241 0.000 0.308 51 H C -0.472 175.126 175.328 0.449 0.000 1.080 51 H CA -1.055 55.142 56.048 0.248 0.000 1.119 51 H CB -0.721 29.130 29.762 0.149 0.000 1.479 51 H HN 0.115 8.275 8.280 -0.199 0.000 0.537 52 F N 0.401 120.227 119.950 -0.206 0.000 1.982 52 F HA -0.320 4.218 4.527 -0.250 -0.160 0.182 52 F C 0.284 176.095 175.800 0.019 0.000 1.158 52 F CA -1.518 56.408 58.000 -0.124 0.000 0.719 52 F CB -2.624 36.402 39.000 0.043 0.000 0.818 52 F HN -0.685 7.691 8.300 0.197 0.043 0.632 53 T N 4.155 118.710 114.554 0.003 0.000 2.454 53 T HA -0.399 4.002 4.350 0.085 0.000 0.199 53 T C -0.372 174.110 174.700 -0.364 0.000 1.231 53 T CA 1.747 63.821 62.100 -0.043 0.000 3.885 53 T CB -1.805 67.100 68.868 0.061 0.000 0.589 53 T HN -0.096 8.189 8.240 0.112 0.022 0.207 54 L N 5.311 126.142 121.223 -0.653 0.000 2.385 54 L HA 0.252 4.211 4.340 -0.636 0.000 0.285 54 L C -1.838 174.965 176.870 -0.111 0.000 1.125 54 L CA -0.892 53.566 54.840 -0.637 0.000 0.890 54 L CB -0.099 41.304 42.059 -1.094 0.000 1.251 54 L HN -0.498 7.365 8.230 -0.611 0.000 0.445 55 R N 7.307 127.774 120.500 -0.055 0.000 2.230 55 R HA 0.353 4.753 4.340 0.100 0.000 0.337 55 R C -1.344 175.114 176.300 0.263 0.000 1.063 55 R CA -0.676 55.482 56.100 0.096 0.000 0.935 55 R CB 0.333 30.665 30.300 0.053 0.000 1.121 55 R HN -0.292 7.890 8.270 -0.147 0.000 0.486 56 Y N 2.045 122.439 120.300 0.157 0.000 2.773 56 Y HA 0.655 5.427 4.550 0.212 -0.094 0.323 56 Y C -2.209 173.866 175.900 0.291 0.000 1.183 56 Y CA -3.042 55.192 58.100 0.223 0.000 1.144 56 Y CB 3.197 41.706 38.460 0.082 0.000 1.340 56 Y HN -0.365 8.072 8.280 0.261 0.000 0.531 57 G N -4.607 104.343 108.800 0.251 0.000 2.328 57 G HA2 0.217 4.076 3.960 -0.167 0.000 0.295 57 G HA3 0.217 4.175 3.960 -0.003 0.000 0.295 57 G C -3.653 171.392 174.900 0.242 0.000 1.413 57 G CA -0.253 44.884 45.100 0.063 0.000 0.817 57 G HN -0.495 8.126 8.290 0.551 0.000 0.546 58 P HA -0.062 4.449 4.420 0.152 0.000 0.271 58 P C -1.415 175.968 177.300 0.138 0.000 1.233 58 P CA -0.631 62.550 63.100 0.135 0.000 0.764 58 P CB 0.238 31.988 31.700 0.084 0.000 0.825 59 A N 3.899 126.797 122.820 0.130 0.000 2.491 59 A HA 0.045 4.719 4.320 0.162 -0.256 0.261 59 A C 0.009 177.645 177.584 0.087 0.000 1.101 59 A CA -0.119 51.987 52.037 0.116 0.000 0.772 59 A CB 0.576 19.622 19.000 0.076 0.000 1.043 59 A HN -0.288 7.935 8.150 0.121 0.000 0.501 60 R N 3.448 124.003 120.500 0.092 0.000 2.569 60 R HA 0.111 4.479 4.340 0.048 0.000 0.429 60 R C -0.872 175.459 176.300 0.052 0.000 0.994 60 R CA -0.022 56.113 56.100 0.059 0.000 1.089 60 R CB 1.422 31.752 30.300 0.049 0.000 1.420 60 R HN 0.022 8.368 8.270 0.127 0.000 0.615 61 K N 0.878 121.310 120.400 0.055 0.000 3.029 61 K HA 0.255 4.591 4.320 0.026 0.000 0.169 61 K C -0.174 176.436 176.600 0.016 0.000 1.090 61 K CA -0.669 55.640 56.287 0.036 0.000 0.883 61 K CB 1.370 33.906 32.500 0.060 0.000 1.080 61 K HN -0.534 7.947 8.250 0.060 -0.195 0.613 62 V N 0.073 119.996 119.914 0.016 0.000 2.871 62 V HA -0.114 4.013 4.120 0.012 0.000 0.256 62 V C 0.803 176.902 176.094 0.007 0.000 1.082 62 V CA 1.932 64.240 62.300 0.013 0.000 1.105 62 V CB 0.018 31.852 31.823 0.018 0.000 0.713 62 V HN -0.039 8.162 8.190 0.019 0.000 0.473 63 T N 3.257 117.812 114.554 0.002 0.000 4.219 63 T HA -0.065 4.286 4.350 0.002 0.000 0.263 63 T C -0.475 174.215 174.700 -0.016 0.000 1.217 63 T CA -0.433 61.665 62.100 -0.003 0.000 1.145 63 T CB -1.928 66.938 68.868 -0.003 0.000 1.298 63 T HN -0.393 7.813 8.240 0.004 0.036 0.999 64 C N 4.062 123.352 119.300 -0.017 0.000 2.480 64 C HA 0.065 4.485 4.460 -0.067 0.000 0.358 64 C C 0.749 175.725 174.990 -0.024 0.000 1.309 64 C CA -1.331 57.663 59.018 -0.040 0.000 2.465 64 C CB -0.001 27.714 27.740 -0.043 0.000 2.379 64 C HN -0.259 7.922 8.230 -0.003 0.047 0.642 65 V N 1.011 120.902 119.914 -0.038 0.000 2.407 65 V HA -0.150 3.961 4.120 -0.016 0.000 0.245 65 V C 0.766 176.866 176.094 0.011 0.000 1.041 65 V CA 1.972 64.260 62.300 -0.019 0.000 1.040 65 V CB 0.005 31.806 31.823 -0.037 0.000 0.671 65 V HN 0.154 8.303 8.190 -0.069 0.000 0.455 66 R N -5.107 115.414 120.500 0.035 0.000 2.470 66 R HA 0.015 4.400 4.340 0.074 0.000 0.312 66 R C -1.389 175.039 176.300 0.214 0.000 0.760 66 R CA -0.001 56.150 56.100 0.086 0.000 0.970 66 R CB 0.109 30.445 30.300 0.061 0.000 1.480 66 R HN -0.340 7.939 8.270 0.016 0.000 0.586 67 F N -1.996 117.936 119.950 -0.029 0.000 2.245 67 F HA -0.133 4.382 4.527 -0.020 0.000 0.656 67 F C -2.435 173.347 175.800 -0.030 0.000 0.491 67 F CA 1.997 59.983 58.000 -0.024 0.000 1.522 67 F CB -1.439 37.551 39.000 -0.017 0.000 2.306 67 F HN -0.145 8.215 8.300 0.100 0.000 0.259 68 P HA 0.107 4.299 4.420 -0.381 0.000 0.237 68 P C -1.938 175.167 177.300 -0.324 0.000 1.701 68 P CA -0.012 62.931 63.100 -0.261 0.000 0.955 68 P CB -2.181 29.469 31.700 -0.084 0.000 1.937 69 C N -1.628 117.463 119.300 -0.349 0.000 2.376 69 C HA 0.319 4.521 4.460 -0.430 0.000 0.335 69 C C 0.168 175.053 174.990 -0.174 0.000 1.229 69 C CA -2.547 56.285 59.018 -0.310 0.000 1.867 69 C CB 2.178 29.809 27.740 -0.182 0.000 2.319 69 C HN 0.365 8.254 8.230 -0.439 0.077 0.515 70 Y N 0.325 120.573 120.300 -0.088 0.000 2.477 70 Y HA -0.053 4.474 4.550 -0.289 -0.151 0.303 70 Y C 0.037 175.839 175.900 -0.165 0.000 1.202 70 Y CA -2.393 55.611 58.100 -0.159 0.000 1.282 70 Y CB -1.359 37.163 38.460 0.103 0.000 1.071 70 Y HN 0.308 8.351 8.280 -0.395 0.000 0.510 71 Q N -7.187 112.645 119.800 0.052 0.000 2.331 71 Q HA -0.503 4.043 4.340 0.046 -0.179 0.269 71 Q C -1.878 174.251 176.000 0.215 0.000 1.089 71 Q CA 1.808 57.647 55.803 0.060 0.000 0.964 71 Q CB -1.934 26.788 28.738 -0.026 0.000 1.398 71 Q HN 0.411 8.544 8.270 -0.008 0.132 0.545 72 Y N -8.311 112.023 120.300 0.056 0.000 2.963 72 Y HA 0.171 4.734 4.550 0.022 0.000 0.322 72 Y C -2.269 173.654 175.900 0.038 0.000 1.553 72 Y CA -2.555 55.567 58.100 0.036 0.000 1.098 72 Y CB 0.935 39.414 38.460 0.032 0.000 2.098 72 Y HN -0.770 7.799 8.280 0.574 0.056 0.413 73 A N -0.129 122.409 122.820 -0.470 0.000 2.569 73 A HA 0.218 4.281 4.320 -0.428 0.000 0.284 73 A C -1.208 175.878 177.584 -0.830 0.000 0.948 73 A CA -0.183 51.521 52.037 -0.556 0.000 1.007 73 A CB 1.112 19.976 19.000 -0.226 0.000 1.232 73 A HN 0.304 8.218 8.150 -0.393 0.000 0.530 74 T N -4.431 109.185 114.554 -1.563 0.000 0.690 74 T HA -0.416 3.635 4.350 -0.701 -0.121 0.758 74 T C -0.833 173.597 174.700 -0.449 0.000 0.990 74 T CA 0.541 62.129 62.100 -0.853 0.000 3.999 74 T CB -0.846 67.690 68.868 -0.554 0.000 2.259 74 T HN -0.614 5.887 8.240 -2.899 0.000 0.391 75 V N 5.387 125.051 119.914 -0.417 0.000 3.528 75 V HA 0.165 4.127 4.120 -0.263 0.000 0.294 75 V C -0.493 175.382 176.094 -0.366 0.000 1.404 75 V CA -0.495 61.588 62.300 -0.361 0.000 1.065 75 V CB 0.990 32.590 31.823 -0.372 0.000 0.904 75 V HN 1.047 8.843 8.190 -0.458 0.119 0.435 76 G N -0.117 108.455 108.800 -0.379 0.000 2.693 76 G HA2 -0.084 3.799 3.960 -0.129 0.000 0.290 76 G HA3 -0.084 3.776 3.960 -0.167 0.000 0.290 76 G C -2.236 172.588 174.900 -0.126 0.000 1.378 76 G CA -0.602 44.373 45.100 -0.209 0.000 1.120 76 G HN -0.852 7.206 8.290 -0.387 0.000 0.609 77 K N 3.761 124.158 120.400 -0.006 0.000 2.168 77 K HA 0.530 5.150 4.320 0.202 -0.179 0.258 77 K C -0.316 176.386 176.600 0.169 0.000 1.010 77 K CA -1.025 55.329 56.287 0.111 0.000 0.929 77 K CB 1.432 33.958 32.500 0.044 0.000 0.998 77 K HN -0.137 8.095 8.250 -0.030 0.000 0.479 78 V N 0.198 120.226 119.914 0.190 0.000 2.380 78 V HA 0.243 4.461 4.120 0.163 0.000 0.268 78 V C -0.261 175.946 176.094 0.187 0.000 1.008 78 V CA -2.362 60.050 62.300 0.187 0.000 0.823 78 V CB -1.277 30.676 31.823 0.216 0.000 1.053 78 V HN 0.554 8.726 8.190 0.160 0.115 0.446 79 A N 7.949 130.866 122.820 0.162 0.000 1.836 79 A HA -0.111 4.297 4.320 0.147 0.000 0.215 79 A C -1.586 176.252 177.584 0.425 0.000 1.214 79 A CA 3.327 55.494 52.037 0.216 0.000 0.636 79 A CB -1.913 17.182 19.000 0.159 0.000 0.847 79 A HN 0.459 8.686 8.150 0.128 0.000 0.451 80 P HA -0.107 4.525 4.420 0.353 0.000 0.256 80 P C -0.030 177.414 177.300 0.239 0.000 1.688 80 P CA -0.179 63.099 63.100 0.297 0.000 1.162 80 P CB -1.886 29.919 31.700 0.174 0.000 1.870 81 G N 3.707 112.658 108.800 0.251 0.000 2.309 81 G HA2 -0.468 3.010 3.960 -0.804 0.000 0.286 81 G HA3 -0.468 3.476 3.960 -0.259 -0.140 0.286 81 G C -0.485 174.479 174.900 0.107 0.000 1.002 81 G CA 0.692 45.703 45.100 -0.148 0.000 0.786 81 G HN 0.189 8.758 8.290 0.465 0.000 0.511 82 A N -5.417 117.574 122.820 0.286 0.000 2.887 82 A HA -0.427 4.008 4.320 0.191 0.000 0.257 82 A C -1.202 176.437 177.584 0.092 0.000 1.372 82 A CA 1.387 53.528 52.037 0.172 0.000 0.879 82 A CB -1.294 17.780 19.000 0.123 0.000 1.082 82 A HN -0.262 8.092 8.150 0.438 0.059 0.703 83 Q N -6.479 113.371 119.800 0.085 0.000 6.171 83 Q HA -0.084 4.287 4.340 0.052 0.000 0.313 83 Q C -1.844 174.181 176.000 0.043 0.000 0.820 83 Q CA 0.650 56.483 55.803 0.049 0.000 0.723 83 Q CB 1.810 30.561 28.738 0.022 0.000 0.658 83 Q HN 0.670 8.837 8.270 0.114 0.171 0.704 84 L N -2.972 118.264 121.223 0.022 0.000 2.365 84 L HA 0.446 4.804 4.340 0.032 0.000 0.273 84 L C -0.370 176.507 176.870 0.011 0.000 1.000 84 L CA -1.202 53.648 54.840 0.016 0.000 0.819 84 L CB 2.199 44.254 42.059 -0.006 0.000 1.284 84 L HN -0.269 7.963 8.230 0.004 0.000 0.418 85 R N 1.997 122.523 120.500 0.043 0.000 4.054 85 R HA -0.047 4.353 4.340 0.054 -0.027 0.227 85 R C -0.696 175.600 176.300 -0.005 0.000 1.902 85 R CA 0.272 56.404 56.100 0.054 0.000 1.590 85 R CB -2.065 28.317 30.300 0.136 0.000 1.245 85 R HN 0.583 8.886 8.270 0.055 0.000 0.647 86 S N 0.361 116.032 115.700 -0.050 0.000 2.548 86 S HA 0.202 4.873 4.470 -0.058 -0.235 0.168 86 S C -1.821 172.730 174.600 -0.083 0.000 1.068 86 S CA -0.110 58.057 58.200 -0.056 0.000 1.129 86 S CB 0.423 63.610 63.200 -0.022 0.000 1.435 86 S HN -0.254 7.910 8.310 -0.059 0.111 0.410 87 L N -3.095 118.047 121.223 -0.134 0.000 3.119 87 L HA 0.615 4.894 4.340 -0.102 0.000 0.283 87 L C -3.022 173.727 176.870 -0.202 0.000 1.028 87 L CA -2.097 52.659 54.840 -0.140 0.000 0.975 87 L CB 1.360 43.340 42.059 -0.133 0.000 1.543 87 L HN -0.854 7.331 8.230 -0.173 -0.058 0.390 88 P HA 0.189 4.630 4.420 -0.193 -0.137 0.275 88 P C -0.940 176.150 177.300 -0.349 0.000 1.276 88 P CA -0.146 62.828 63.100 -0.211 0.000 0.782 88 P CB -0.340 31.284 31.700 -0.127 0.000 0.851 89 S N 4.626 119.934 115.700 -0.652 0.000 2.537 89 S HA 0.461 4.589 4.470 -0.570 0.000 0.275 89 S C -1.483 172.756 174.600 -0.601 0.000 1.272 89 S CA -1.981 55.703 58.200 -0.859 0.000 1.050 89 S CB 1.193 63.245 63.200 -1.914 0.000 0.961 89 S HN 0.912 8.660 8.310 -0.737 0.120 0.496 90 P HA 0.676 5.009 4.420 -0.146 0.000 0.346 90 P C -0.121 177.126 177.300 -0.088 0.000 1.263 90 P CA -1.607 61.395 63.100 -0.163 0.000 0.777 90 P CB 2.351 33.980 31.700 -0.118 0.000 1.541 91 G N -3.805 104.958 108.800 -0.062 0.000 2.302 91 G HA2 -0.127 3.788 3.960 -0.075 0.000 0.108 91 G HA3 -0.127 3.839 3.960 0.010 0.000 0.108 91 G C -2.124 172.763 174.900 -0.022 0.000 0.930 91 G CA 0.555 45.635 45.100 -0.034 0.000 1.168 91 G HN 0.002 8.253 8.290 -0.065 0.000 0.398 92 A N 0.645 123.464 122.820 -0.001 0.000 1.953 92 A HA -0.258 4.066 4.320 0.007 0.000 0.445 92 A C -0.767 176.832 177.584 0.025 0.000 0.794 92 A CA 0.769 52.810 52.037 0.008 0.000 0.493 92 A CB -1.210 17.790 19.000 0.001 0.000 2.549 92 A HN 0.056 8.180 8.150 0.003 0.028 0.365 93 T N -2.848 111.724 114.554 0.029 0.000 4.881 93 T HA -0.520 3.852 4.350 0.036 0.000 0.318 93 T C -0.705 174.033 174.700 0.062 0.000 1.054 93 T CA 1.765 63.890 62.100 0.041 0.000 2.138 93 T CB -0.482 68.409 68.868 0.038 0.000 2.039 93 T HN 0.203 8.457 8.240 0.023 0.000 0.926 94 V N -2.059 117.896 119.914 0.068 0.000 2.547 94 V HA 0.237 4.445 4.120 0.146 0.000 0.299 94 V C -0.964 175.191 176.094 0.100 0.000 1.040 94 V CA -2.426 59.944 62.300 0.118 0.000 0.913 94 V CB 2.523 34.417 31.823 0.119 0.000 0.992 94 V HN -0.582 7.576 8.190 0.049 0.062 0.449 95 T N 6.498 121.126 114.554 0.124 0.000 2.874 95 T HA 0.315 4.628 4.350 -0.028 0.019 0.281 95 T C -1.638 173.049 174.700 -0.022 0.000 0.994 95 T CA -1.123 60.980 62.100 0.005 0.000 1.015 95 T CB 1.451 70.314 68.868 -0.008 0.000 1.028 95 T HN 0.374 8.727 8.240 0.189 0.000 0.523 96 V N 2.527 122.328 119.914 -0.188 0.000 2.852 96 V HA 0.167 4.445 4.120 -0.052 -0.189 0.300 96 V C -1.050 174.867 176.094 -0.295 0.000 1.205 96 V CA -0.925 61.284 62.300 -0.151 0.000 0.940 96 V CB 4.377 36.190 31.823 -0.017 0.000 1.047 96 V HN 0.745 8.717 8.190 -0.243 0.071 0.429 97 G N 6.934 115.547 108.800 -0.312 0.000 3.064 97 G HA2 0.114 4.098 3.960 -0.349 0.000 0.286 97 G HA3 0.114 3.892 3.960 -0.303 0.000 0.286 97 G C -0.985 173.770 174.900 -0.241 0.000 0.834 97 G CA -0.622 44.291 45.100 -0.312 0.000 1.856 97 G HN 1.106 9.128 8.290 -0.206 0.145 0.559 98 Q N 4.418 124.082 119.800 -0.226 0.000 2.263 98 Q HA -0.179 3.957 4.340 -0.339 0.000 0.270 98 Q C -1.258 174.631 176.000 -0.184 0.000 1.104 98 Q CA -0.773 54.889 55.803 -0.234 0.000 0.909 98 Q CB -0.193 28.427 28.738 -0.196 0.000 1.214 98 Q HN -0.432 7.676 8.270 -0.212 0.035 0.400 99 D N 4.937 125.230 120.400 -0.179 0.000 2.391 99 D HA 0.326 5.167 4.640 -0.097 -0.259 0.245 99 D C -1.836 174.403 176.300 -0.103 0.000 1.069 99 D CA -1.300 52.637 54.000 -0.105 0.000 0.831 99 D CB 2.722 43.478 40.800 -0.072 0.000 1.204 99 D HN -0.230 7.990 8.370 -0.251 0.000 0.503 100 L N 6.963 128.132 121.223 -0.090 0.000 3.030 100 L HA 0.215 4.424 4.340 -0.219 0.000 0.252 100 L C -0.802 176.025 176.870 -0.072 0.000 1.316 100 L CA -1.856 52.912 54.840 -0.120 0.000 0.975 100 L CB 0.129 42.143 42.059 -0.075 0.000 1.357 100 L HN -0.255 7.931 8.230 -0.072 0.000 0.534 101 G N -1.204 107.584 108.800 -0.021 0.000 2.313 101 G HA2 -0.411 3.620 3.960 0.119 0.000 0.215 101 G HA3 -0.411 3.569 3.960 0.034 0.000 0.215 101 G C -0.381 174.541 174.900 0.037 0.000 1.023 101 G CA -0.313 44.817 45.100 0.050 0.000 0.626 101 G HN -0.722 7.675 8.290 -0.013 -0.114 0.503 102 D N 0.000 120.405 120.400 0.008 0.000 6.856 102 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 102 D CA 0.000 54.002 54.000 0.004 0.000 0.868 102 D CB 0.000 40.803 40.800 0.005 0.000 0.688 102 D HN 0.000 8.274 8.370 -0.010 0.090 0.683