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 1cfp_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE HE 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 0 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 0 M C 0.000 176.275 176.300 -0.042 0.000 1.140 0 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 0 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 1 S N 1.340 117.020 115.700 -0.034 0.000 2.434 1 S HA -0.452 4.003 4.470 -0.026 0.000 0.243 1 S C 1.237 175.820 174.600 -0.028 0.000 1.045 1 S CA 2.797 60.980 58.200 -0.028 0.000 1.019 1 S CB -0.373 62.812 63.200 -0.024 0.000 0.811 1 S HN 0.407 8.698 8.310 -0.032 0.000 0.485 2 E N 0.986 121.167 120.200 -0.033 0.000 2.253 2 E HA -0.323 4.012 4.350 -0.026 0.000 0.202 2 E C 2.236 178.819 176.600 -0.028 0.000 1.014 2 E CA 2.623 59.005 56.400 -0.032 0.000 0.823 2 E CB -0.486 29.188 29.700 -0.044 0.000 0.736 2 E HN 0.246 8.538 8.360 -0.037 0.045 0.478 3 L N -1.209 119.995 121.223 -0.031 0.000 2.071 3 L HA -0.144 4.183 4.340 -0.022 0.000 0.201 3 L C 0.930 177.785 176.870 -0.025 0.000 1.076 3 L CA 3.790 58.614 54.840 -0.026 0.000 0.755 3 L CB -0.530 41.512 42.059 -0.029 0.000 0.915 3 L HN 0.495 8.555 8.230 -0.036 0.149 0.445 4 E N 0.034 120.219 120.200 -0.025 0.000 2.070 4 E HA -0.463 3.870 4.350 -0.027 0.000 0.197 4 E C 2.106 178.693 176.600 -0.022 0.000 1.004 4 E CA 3.587 59.973 56.400 -0.024 0.000 0.805 4 E CB -0.464 29.223 29.700 -0.022 0.000 0.744 4 E HN 0.119 8.463 8.360 -0.026 0.000 0.451 5 K N -2.245 118.144 120.400 -0.018 0.000 2.057 5 K HA -0.274 4.039 4.320 -0.012 0.000 0.207 5 K C 2.336 178.930 176.600 -0.010 0.000 1.049 5 K CA 2.887 59.166 56.287 -0.013 0.000 0.931 5 K CB -0.374 32.118 32.500 -0.013 0.000 0.714 5 K HN 0.136 8.375 8.250 -0.020 -0.001 0.440 6 A N -1.076 121.737 122.820 -0.012 0.000 2.015 6 A HA -0.148 4.174 4.320 0.003 0.000 0.219 6 A C 2.420 179.994 177.584 -0.017 0.000 1.163 6 A CA 2.615 54.648 52.037 -0.007 0.000 0.646 6 A CB -0.847 18.149 19.000 -0.007 0.000 0.806 6 A HN -0.528 7.537 8.150 -0.015 0.076 0.448 7 V N 0.469 120.366 119.914 -0.028 0.000 2.323 7 V HA -0.343 3.739 4.120 -0.063 0.000 0.244 7 V C 1.583 177.656 176.094 -0.035 0.000 1.041 7 V CA 3.752 66.025 62.300 -0.044 0.000 1.025 7 V CB 0.111 31.907 31.823 -0.045 0.000 0.656 7 V HN 0.270 8.187 8.190 -0.025 0.258 0.451 8 V N -0.541 119.359 119.914 -0.023 0.000 2.720 8 V HA -0.451 3.654 4.120 -0.025 0.000 0.256 8 V C 1.309 177.404 176.094 0.001 0.000 1.082 8 V CA 3.343 65.633 62.300 -0.016 0.000 1.101 8 V CB -0.867 30.948 31.823 -0.013 0.000 0.693 8 V HN 0.400 8.471 8.190 -0.022 0.106 0.479 9 A N -0.784 122.043 122.820 0.010 0.000 1.898 9 A HA -0.146 4.195 4.320 0.035 0.000 0.214 9 A C 1.956 179.585 177.584 0.075 0.000 1.183 9 A CA 2.879 54.939 52.037 0.037 0.000 0.622 9 A CB -0.507 18.514 19.000 0.036 0.000 0.824 9 A HN -0.549 7.437 8.150 0.001 0.164 0.444 10 L N -1.368 119.891 121.223 0.061 0.000 2.046 10 L HA -0.394 4.092 4.340 0.244 0.000 0.208 10 L C 2.162 179.138 176.870 0.177 0.000 1.077 10 L CA 3.182 58.101 54.840 0.131 0.000 0.747 10 L CB -0.311 41.723 42.059 -0.042 0.000 0.896 10 L HN -0.673 7.480 8.230 0.017 0.087 0.432 11 I N -5.409 115.192 120.570 0.050 0.000 2.381 11 I HA -0.563 3.551 4.170 -0.094 0.000 0.255 11 I C 1.269 177.457 176.117 0.117 0.000 1.140 11 I CA 3.581 64.883 61.300 0.003 0.000 1.404 11 I CB -0.716 37.253 38.000 -0.052 0.000 1.075 11 I HN -0.337 7.875 8.210 0.003 0.000 0.433 12 D N 0.366 120.841 120.400 0.125 0.000 2.149 12 D HA -0.128 4.574 4.640 0.103 0.000 0.206 12 D C 2.003 178.449 176.300 0.244 0.000 0.967 12 D CA 3.591 57.673 54.000 0.135 0.000 0.848 12 D CB 0.908 41.748 40.800 0.067 0.000 0.998 12 D HN -0.608 7.651 8.370 0.099 0.171 0.474 13 V N 0.888 120.959 119.914 0.261 0.000 2.252 13 V HA -0.529 3.797 4.120 0.343 0.000 0.249 13 V C 1.789 178.104 176.094 0.369 0.000 1.056 13 V CA 4.286 66.774 62.300 0.313 0.000 1.022 13 V CB -0.286 31.699 31.823 0.271 0.000 0.641 13 V HN -0.044 8.201 8.190 0.225 0.080 0.445 14 F N -0.878 119.256 119.950 0.305 0.000 2.065 14 F HA -0.531 4.197 4.527 0.334 0.000 0.298 14 F C 1.729 177.678 175.800 0.249 0.000 1.112 14 F CA 5.152 63.316 58.000 0.274 0.000 1.212 14 F CB -0.374 38.673 39.000 0.078 0.000 0.975 14 F HN 0.473 8.985 8.300 0.528 0.105 0.476 15 H N -1.145 118.110 119.070 0.309 0.000 2.368 15 H HA -0.518 4.160 4.556 0.204 0.000 0.292 15 H C 2.294 177.738 175.328 0.194 0.000 1.117 15 H CA 4.114 60.287 56.048 0.209 0.000 1.231 15 H CB 0.121 29.966 29.762 0.139 0.000 1.359 15 H HN -0.428 8.125 8.280 0.456 0.000 0.490 16 Q N -1.680 118.320 119.800 0.333 0.000 2.042 16 Q HA -0.271 4.150 4.340 0.135 0.000 0.194 16 Q C 2.034 178.066 176.000 0.053 0.000 0.978 16 Q CA 2.653 58.544 55.803 0.147 0.000 0.828 16 Q CB 0.289 29.073 28.738 0.076 0.000 0.901 16 Q HN -0.612 7.790 8.270 0.387 0.100 0.461 17 Y N -1.403 118.881 120.300 -0.027 0.000 2.271 17 Y HA -0.555 3.923 4.550 -0.120 0.000 0.284 17 Y C 2.139 178.037 175.900 -0.003 0.000 1.189 17 Y CA 3.739 61.763 58.100 -0.127 0.000 1.229 17 Y CB -0.036 38.176 38.460 -0.412 0.000 0.973 17 Y HN 0.093 8.548 8.280 0.292 0.000 0.537 18 S N -3.622 112.256 115.700 0.296 0.000 2.412 18 S HA 0.136 5.085 4.470 0.372 -0.256 0.223 18 S C 1.494 176.228 174.600 0.224 0.000 1.048 18 S CA 1.542 59.971 58.200 0.381 0.000 0.954 18 S CB 1.214 64.817 63.200 0.672 0.000 0.840 18 S HN 0.199 8.544 8.310 0.331 0.164 0.503 19 G N 0.554 109.447 108.800 0.155 0.000 4.098 19 G HA2 0.338 4.540 3.960 0.078 0.000 0.300 19 G HA3 0.338 4.319 3.960 0.035 0.000 0.300 19 G C -0.223 174.695 174.900 0.030 0.000 1.187 19 G CA -0.374 44.768 45.100 0.070 0.000 0.964 19 G HN -0.597 7.789 8.290 0.159 0.000 0.559 20 R N -3.255 117.255 120.500 0.017 0.000 2.359 20 R HA 0.082 4.420 4.340 -0.005 0.000 0.231 20 R C -0.190 176.095 176.300 -0.025 0.000 0.913 20 R CA 0.732 56.819 56.100 -0.022 0.000 1.075 20 R CB -0.212 30.030 30.300 -0.097 0.000 1.087 20 R HN -0.244 7.977 8.270 0.030 0.067 0.515 21 E N -1.614 118.583 120.200 -0.006 0.000 3.001 21 E HA 0.015 4.357 4.350 -0.013 0.000 0.211 21 E C -0.227 176.375 176.600 0.004 0.000 1.026 21 E CA 0.220 56.616 56.400 -0.006 0.000 1.614 21 E CB 1.688 31.382 29.700 -0.010 0.000 1.672 21 E HN -0.235 8.060 8.360 0.011 0.072 0.869 22 G N -0.793 108.016 108.800 0.015 0.000 4.062 22 G HA2 -0.015 3.951 3.960 0.010 0.000 0.171 22 G HA3 -0.015 3.950 3.960 0.008 0.000 0.171 22 G C -0.671 174.242 174.900 0.022 0.000 0.858 22 G CA 0.336 45.444 45.100 0.013 0.000 0.924 22 G HN 0.162 8.466 8.290 0.023 0.000 0.359 23 D N 1.437 121.858 120.400 0.036 0.000 2.370 23 D HA -0.066 4.592 4.640 0.029 0.000 0.235 23 D C 0.279 176.619 176.300 0.067 0.000 1.228 23 D CA 1.380 55.410 54.000 0.050 0.000 0.884 23 D CB 0.942 41.788 40.800 0.078 0.000 1.201 23 D HN -0.133 8.258 8.370 0.035 0.000 0.456 24 K N 1.422 121.852 120.400 0.049 0.000 2.165 24 K HA -0.064 4.270 4.320 0.023 0.000 0.213 24 K C 0.384 177.144 176.600 0.266 0.000 1.036 24 K CA 1.715 58.018 56.287 0.027 0.000 0.981 24 K CB 0.935 33.352 32.500 -0.138 0.000 1.059 24 K HN 0.454 8.720 8.250 0.027 0.000 0.457 25 H N -1.455 117.609 119.070 -0.010 0.000 2.412 25 H HA 0.213 4.968 4.556 0.331 0.000 0.239 25 H C -2.001 173.309 175.328 -0.031 0.000 1.388 25 H CA -1.178 54.860 56.048 -0.017 0.000 1.148 25 H CB -0.203 29.238 29.762 -0.536 0.000 1.637 25 H HN 0.127 8.401 8.280 -0.009 0.000 0.542 26 K N -2.837 117.767 120.400 0.340 0.000 2.428 26 K HA 0.234 4.921 4.320 0.465 -0.088 0.279 26 K C -2.148 174.659 176.600 0.346 0.000 1.041 26 K CA -0.668 55.823 56.287 0.341 0.000 0.887 26 K CB 4.087 36.669 32.500 0.136 0.000 1.535 26 K HN -0.713 7.694 8.250 0.350 0.053 0.417 27 L N -4.217 117.161 121.223 0.258 0.000 2.389 27 L HA 0.448 5.051 4.340 0.149 -0.174 0.249 27 L C -1.126 175.800 176.870 0.094 0.000 1.083 27 L CA -1.442 53.495 54.840 0.161 0.000 0.876 27 L CB 4.601 46.742 42.059 0.136 0.000 1.489 27 L HN 0.080 8.437 8.230 0.245 0.020 0.412 28 K N -1.888 118.546 120.400 0.056 0.000 2.435 28 K HA 0.394 4.725 4.320 0.018 0.000 0.251 28 K C 0.798 177.395 176.600 -0.006 0.000 0.954 28 K CA -1.710 54.590 56.287 0.021 0.000 0.820 28 K CB 3.334 35.844 32.500 0.018 0.000 1.292 28 K HN 0.011 8.296 8.250 0.059 0.000 0.436 29 K N 2.860 123.239 120.400 -0.036 0.000 2.242 29 K HA -0.364 4.063 4.320 -0.124 -0.181 0.206 29 K C 1.724 178.302 176.600 -0.036 0.000 1.045 29 K CA 3.722 59.967 56.287 -0.071 0.000 0.930 29 K CB -0.178 32.280 32.500 -0.070 0.000 0.726 29 K HN 0.664 8.894 8.250 -0.032 0.000 0.462 30 S N -1.671 114.022 115.700 -0.012 0.000 2.336 30 S HA -0.244 4.227 4.470 0.001 0.000 0.216 30 S C 1.916 176.529 174.600 0.021 0.000 1.032 30 S CA 3.608 61.809 58.200 0.002 0.000 0.973 30 S CB -0.585 62.614 63.200 -0.001 0.000 0.888 30 S HN 0.074 8.332 8.310 -0.011 0.045 0.455 31 E N 2.671 122.887 120.200 0.026 0.000 2.118 31 E HA -0.305 4.060 4.350 0.026 0.000 0.195 31 E C 2.695 179.362 176.600 0.112 0.000 0.992 31 E CA 2.966 59.398 56.400 0.055 0.000 0.804 31 E CB -0.273 29.462 29.700 0.059 0.000 0.741 31 E HN -0.600 7.771 8.360 0.019 0.000 0.458 32 L N -1.147 120.120 121.223 0.072 0.000 2.013 32 L HA -0.404 3.985 4.340 0.083 0.000 0.212 32 L C 1.901 178.874 176.870 0.172 0.000 1.073 32 L CA 3.571 58.472 54.840 0.102 0.000 0.753 32 L CB -0.365 41.691 42.059 -0.006 0.000 0.890 32 L HN 0.502 8.746 8.230 0.038 0.009 0.432 33 K N -1.843 118.629 120.400 0.119 0.000 2.032 33 K HA -0.387 4.034 4.320 0.169 0.000 0.209 33 K C 2.855 179.536 176.600 0.135 0.000 1.048 33 K CA 2.768 59.133 56.287 0.129 0.000 0.927 33 K CB -0.836 31.706 32.500 0.070 0.000 0.712 33 K HN -0.698 7.510 8.250 0.066 0.081 0.441 34 E N -0.694 119.579 120.200 0.121 0.000 2.118 34 E HA -0.317 4.087 4.350 0.089 0.000 0.195 34 E C 2.637 179.379 176.600 0.237 0.000 0.992 34 E CA 3.074 59.551 56.400 0.128 0.000 0.804 34 E CB -0.344 29.389 29.700 0.055 0.000 0.741 34 E HN -0.673 7.681 8.360 0.097 0.065 0.458 35 L N -1.637 119.771 121.223 0.309 0.000 2.131 35 L HA -0.214 4.310 4.340 0.100 -0.125 0.210 35 L C 1.734 178.616 176.870 0.020 0.000 1.092 35 L CA 2.770 57.627 54.840 0.027 0.000 0.759 35 L CB 0.205 41.990 42.059 -0.457 0.000 0.903 35 L HN 0.073 8.360 8.230 0.274 0.108 0.435 36 I N -3.352 117.287 120.570 0.115 0.000 3.035 36 I HA -0.243 4.008 4.170 0.136 0.000 0.271 36 I C 1.247 177.471 176.117 0.180 0.000 1.190 36 I CA 1.408 62.805 61.300 0.161 0.000 1.472 36 I CB 0.323 38.446 38.000 0.205 0.000 1.116 36 I HN -0.222 7.936 8.210 0.153 0.144 0.443 37 N N 1.148 119.937 118.700 0.149 0.000 2.395 37 N HA -0.077 4.740 4.740 0.129 0.000 0.175 37 N C 1.401 176.964 175.510 0.088 0.000 1.029 37 N CA 1.649 54.769 53.050 0.117 0.000 0.897 37 N CB -0.215 38.330 38.487 0.096 0.000 0.991 37 N HN 0.269 8.633 8.380 0.146 0.103 0.441 38 N N -0.692 118.072 118.700 0.106 0.000 2.463 38 N HA -0.075 4.701 4.740 0.060 0.000 0.181 38 N C 0.017 175.581 175.510 0.090 0.000 1.078 38 N CA 1.660 54.767 53.050 0.094 0.000 0.902 38 N CB 0.221 38.792 38.487 0.141 0.000 0.970 38 N HN 0.515 8.857 8.380 0.135 0.120 0.451 39 E N -2.669 117.585 120.200 0.089 0.000 2.564 39 E HA 0.076 4.465 4.350 0.066 0.000 0.203 39 E C -0.195 176.444 176.600 0.065 0.000 0.867 39 E CA 0.866 57.309 56.400 0.072 0.000 1.250 39 E CB 1.724 31.464 29.700 0.067 0.000 1.215 39 E HN -0.311 8.056 8.360 0.100 0.054 0.566 40 L N 1.053 122.326 121.223 0.083 0.000 2.719 40 L HA 0.299 4.666 4.340 0.045 0.000 0.236 40 L C 0.106 177.002 176.870 0.044 0.000 1.285 40 L CA -1.160 53.715 54.840 0.057 0.000 1.222 40 L CB -1.843 40.279 42.059 0.105 0.000 1.493 40 L HN -0.297 7.892 8.230 0.107 0.105 0.415 41 S N 2.484 118.178 115.700 -0.011 0.000 2.392 41 S HA -0.411 4.053 4.470 -0.009 0.000 0.232 41 S C 1.715 176.249 174.600 -0.111 0.000 1.041 41 S CA 2.947 61.103 58.200 -0.074 0.000 1.026 41 S CB -0.075 63.024 63.200 -0.168 0.000 0.845 41 S HN -0.465 7.786 8.310 -0.009 0.054 0.465 42 H N 3.947 122.943 119.070 -0.122 0.000 2.394 42 H HA -0.249 4.240 4.556 -0.111 0.000 0.297 42 H C 2.361 177.650 175.328 -0.065 0.000 1.113 42 H CA 2.922 58.864 56.048 -0.176 0.000 1.277 42 H CB -0.239 29.304 29.762 -0.366 0.000 1.370 42 H HN 0.095 8.248 8.280 -0.188 0.014 0.506 43 F N -2.942 117.085 119.950 0.128 0.000 2.661 43 F HA -0.100 4.476 4.527 0.082 0.000 0.298 43 F C 0.843 176.674 175.800 0.052 0.000 1.137 43 F CA -0.162 57.888 58.000 0.082 0.000 1.454 43 F CB -0.856 38.190 39.000 0.077 0.000 1.103 43 F HN 0.161 8.343 8.300 0.012 0.126 0.577 44 L N -1.904 119.439 121.223 0.200 0.000 2.137 44 L HA -0.292 4.118 4.340 0.117 0.000 0.213 44 L C 1.138 178.069 176.870 0.101 0.000 1.085 44 L CA 2.459 57.367 54.840 0.113 0.000 0.760 44 L CB -0.382 41.704 42.059 0.045 0.000 0.893 44 L HN 0.103 8.201 8.230 0.147 0.220 0.434 45 E N -3.908 116.361 120.200 0.114 0.000 2.276 45 E HA 0.006 4.396 4.350 0.066 0.000 0.193 45 E C 0.594 177.266 176.600 0.120 0.000 0.983 45 E CA 0.837 57.293 56.400 0.093 0.000 0.861 45 E CB 1.285 31.032 29.700 0.078 0.000 0.817 45 E HN -0.624 7.785 8.360 0.132 0.030 0.485 46 E N -1.138 119.180 120.200 0.197 0.000 4.609 46 E HA -0.488 3.990 4.350 0.213 0.000 0.178 46 E C 1.106 177.790 176.600 0.140 0.000 1.274 46 E CA 2.960 59.459 56.400 0.166 0.000 2.344 46 E CB -1.173 28.572 29.700 0.075 0.000 1.833 46 E HN -0.444 7.939 8.360 0.271 0.139 0.404 47 I N -0.146 120.482 120.570 0.096 0.000 2.367 47 I HA -0.441 3.766 4.170 0.061 0.000 0.256 47 I C 0.446 176.623 176.117 0.100 0.000 1.132 47 I CA 3.342 64.689 61.300 0.077 0.000 1.397 47 I CB -0.332 37.703 38.000 0.058 0.000 1.074 47 I HN 0.526 8.708 8.210 0.083 0.077 0.435 48 K N -3.826 116.654 120.400 0.133 0.000 2.304 48 K HA -0.284 4.085 4.320 0.082 0.000 0.204 48 K C 0.469 177.164 176.600 0.158 0.000 1.044 48 K CA 1.474 57.840 56.287 0.131 0.000 0.932 48 K CB -0.772 31.828 32.500 0.166 0.000 0.735 48 K HN 0.205 8.502 8.250 0.146 0.040 0.468 49 E N -2.560 117.751 120.200 0.184 0.000 2.768 49 E HA 0.247 4.691 4.350 0.157 0.000 0.290 49 E C -0.399 176.257 176.600 0.094 0.000 1.100 49 E CA -0.853 55.649 56.400 0.170 0.000 0.768 49 E CB 0.100 29.968 29.700 0.281 0.000 1.501 49 E HN -0.084 8.206 8.360 0.179 0.177 0.384 50 Q N 4.548 124.390 119.800 0.070 0.000 2.020 50 Q HA -0.439 3.922 4.340 0.034 0.000 0.202 50 Q C 0.982 177.000 176.000 0.029 0.000 0.982 50 Q CA 3.782 59.610 55.803 0.041 0.000 0.838 50 Q CB -1.105 27.655 28.738 0.036 0.000 0.899 50 Q HN 0.326 8.641 8.270 0.075 0.000 0.423 51 E N 0.953 121.173 120.200 0.034 0.000 2.077 51 E HA -0.235 4.124 4.350 0.015 0.000 0.193 51 E C 1.622 178.232 176.600 0.017 0.000 0.989 51 E CA 3.237 59.651 56.400 0.022 0.000 0.800 51 E CB -0.480 29.234 29.700 0.024 0.000 0.746 51 E HN 0.357 8.743 8.360 0.044 0.000 0.452 52 V N -0.700 119.231 119.914 0.029 0.000 2.488 52 V HA -0.250 3.872 4.120 0.004 0.000 0.246 52 V C 2.225 178.293 176.094 -0.043 0.000 1.046 52 V CA 2.051 64.356 62.300 0.009 0.000 1.053 52 V CB -0.690 31.169 31.823 0.059 0.000 0.679 52 V HN -0.300 7.915 8.190 0.053 0.007 0.458 53 V N 1.545 121.436 119.914 -0.039 0.000 2.439 53 V HA -0.439 3.697 4.120 -0.151 -0.108 0.253 53 V C 2.390 178.457 176.094 -0.044 0.000 1.074 53 V CA 4.665 66.922 62.300 -0.071 0.000 1.076 53 V CB -0.340 31.470 31.823 -0.022 0.000 0.664 53 V HN 0.677 8.671 8.190 0.005 0.198 0.461 54 D N -1.045 119.342 120.400 -0.020 0.000 2.103 54 D HA -0.220 4.413 4.640 -0.012 0.000 0.199 54 D C 1.959 178.253 176.300 -0.009 0.000 0.978 54 D CA 3.281 57.274 54.000 -0.011 0.000 0.829 54 D CB -0.047 40.751 40.800 -0.003 0.000 0.981 54 D HN -0.471 7.759 8.370 -0.012 0.133 0.464 55 K N 0.185 120.580 120.400 -0.009 0.000 1.967 55 K HA -0.264 4.062 4.320 0.009 0.000 0.212 55 K C 2.295 178.907 176.600 0.019 0.000 1.044 55 K CA 3.259 59.548 56.287 0.003 0.000 0.942 55 K CB -0.256 32.243 32.500 -0.002 0.000 0.726 55 K HN -0.745 7.404 8.250 -0.012 0.094 0.440 56 V N -0.370 119.532 119.914 -0.020 0.000 2.357 56 V HA -0.469 3.692 4.120 0.068 0.000 0.257 56 V C 1.787 177.963 176.094 0.137 0.000 1.082 56 V CA 4.167 66.472 62.300 0.009 0.000 1.078 56 V CB -0.455 31.206 31.823 -0.270 0.000 0.663 56 V HN 0.406 8.461 8.190 -0.059 0.100 0.455 57 M N -2.967 116.649 119.600 0.027 0.000 2.287 57 M HA -0.226 4.259 4.480 0.009 0.000 0.266 57 M C 1.520 177.816 176.300 -0.007 0.000 1.079 57 M CA 1.415 56.718 55.300 0.006 0.000 1.146 57 M CB -1.100 31.489 32.600 -0.018 0.000 1.374 57 M HN -0.587 7.677 8.290 -0.017 0.016 0.435 58 E N 0.660 120.864 120.200 0.007 0.000 2.187 58 E HA -0.378 3.965 4.350 -0.012 0.000 0.199 58 E C 2.064 178.658 176.600 -0.010 0.000 1.004 58 E CA 3.223 59.622 56.400 -0.001 0.000 0.813 58 E CB -1.031 28.675 29.700 0.011 0.000 0.736 58 E HN 0.409 8.561 8.360 0.011 0.215 0.468 59 T N 1.278 115.841 114.554 0.015 0.000 2.901 59 T HA -0.065 4.269 4.350 -0.027 0.000 0.252 59 T C 1.824 176.364 174.700 -0.266 0.000 1.035 59 T CA 3.973 66.051 62.100 -0.036 0.000 1.142 59 T CB 0.367 69.336 68.868 0.168 0.000 0.869 59 T HN -0.676 7.588 8.240 0.074 0.020 0.442 60 L N 1.908 122.886 121.223 -0.408 0.000 2.137 60 L HA -0.385 3.641 4.340 -1.023 -0.300 0.213 60 L C 1.068 177.767 176.870 -0.286 0.000 1.085 60 L CA 2.769 57.260 54.840 -0.582 0.000 0.760 60 L CB -0.112 41.754 42.059 -0.322 0.000 0.893 60 L HN -0.613 7.516 8.230 -0.170 0.000 0.434 61 D N -4.482 115.818 120.400 -0.167 0.000 2.183 61 D HA -0.188 4.394 4.640 -0.096 0.000 0.203 61 D C 1.346 177.588 176.300 -0.097 0.000 0.969 61 D CA 2.708 56.645 54.000 -0.104 0.000 0.842 61 D CB 0.786 41.547 40.800 -0.065 0.000 0.957 61 D HN -0.183 8.076 8.370 -0.140 0.028 0.484 62 S N -2.946 112.692 115.700 -0.104 0.000 2.339 62 S HA -0.109 4.328 4.470 -0.054 0.000 0.213 62 S C -0.235 174.311 174.600 -0.089 0.000 1.033 62 S CA 1.516 59.672 58.200 -0.074 0.000 0.950 62 S CB 1.014 64.184 63.200 -0.050 0.000 0.893 62 S HN -0.439 7.665 8.310 -0.119 0.135 0.492 63 D N 1.398 121.719 120.400 -0.133 0.000 2.890 63 D HA -0.295 4.267 4.640 -0.130 0.000 0.226 63 D C -0.118 176.162 176.300 -0.034 0.000 1.207 63 D CA 1.358 55.285 54.000 -0.121 0.000 0.764 63 D CB -1.762 38.934 40.800 -0.173 0.000 0.948 63 D HN 0.082 8.261 8.370 -0.160 0.095 0.404 64 G N -3.562 105.235 108.800 -0.005 0.000 2.309 64 G HA2 -0.494 3.476 3.960 0.017 0.000 0.286 64 G HA3 -0.494 3.611 3.960 0.031 -0.126 0.286 64 G C -0.474 174.426 174.900 -0.000 0.000 1.002 64 G CA 0.198 45.306 45.100 0.014 0.000 0.786 64 G HN 0.138 8.425 8.290 -0.004 0.000 0.511 65 D N -0.543 119.848 120.400 -0.016 0.000 3.301 65 D HA -0.595 4.092 4.640 -0.027 -0.063 0.220 65 D C -0.399 175.894 176.300 -0.012 0.000 1.173 65 D CA 1.500 55.489 54.000 -0.018 0.000 0.974 65 D CB -0.775 40.018 40.800 -0.012 0.000 0.853 65 D HN -0.196 7.967 8.370 -0.027 0.191 0.396 66 G N 2.884 111.674 108.800 -0.015 0.000 1.672 66 G HA2 -0.185 3.769 3.960 -0.009 0.000 0.110 66 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.110 66 G C -2.446 172.455 174.900 0.001 0.000 1.946 66 G CA -0.080 45.017 45.100 -0.006 0.000 1.302 66 G HN -0.283 7.991 8.290 -0.027 0.000 0.416 67 E N 1.620 121.832 120.200 0.019 0.000 2.312 67 E HA 0.385 4.832 4.350 0.034 -0.077 0.267 67 E C -1.697 174.950 176.600 0.078 0.000 0.894 67 E CA -2.627 53.800 56.400 0.045 0.000 0.773 67 E CB 2.911 32.644 29.700 0.056 0.000 1.241 67 E HN -0.113 8.260 8.360 0.020 0.000 0.432 68 C N 2.822 122.192 119.300 0.117 0.000 2.227 68 C HA 0.012 4.571 4.460 0.165 0.000 0.333 68 C C -0.917 174.293 174.990 0.367 0.000 1.145 68 C CA 0.338 59.475 59.018 0.198 0.000 1.643 68 C CB -0.292 27.551 27.740 0.171 0.000 2.185 68 C HN 0.349 8.478 8.230 0.104 0.164 0.497 69 D N 7.403 128.005 120.400 0.335 0.000 2.423 69 D HA 0.113 5.014 4.640 0.436 0.000 0.255 69 D C 1.543 178.205 176.300 0.605 0.000 1.174 69 D CA -1.528 52.695 54.000 0.372 0.000 1.008 69 D CB 1.492 42.348 40.800 0.094 0.000 1.101 69 D HN -0.385 8.416 8.370 0.231 -0.293 0.516 70 F N 0.764 120.637 119.950 -0.129 0.000 2.132 70 F HA -0.500 2.894 4.527 -1.888 0.000 0.294 70 F C 1.545 177.370 175.800 0.043 0.000 1.157 70 F CA 3.703 61.366 58.000 -0.563 0.000 1.258 70 F CB -1.425 37.281 39.000 -0.490 0.000 0.927 70 F HN -0.003 8.265 8.300 -0.052 0.000 0.535 71 Q N -2.797 117.148 119.800 0.242 0.000 2.515 71 Q HA -0.324 4.072 4.340 0.093 0.000 0.215 71 Q C 2.010 178.126 176.000 0.193 0.000 0.983 71 Q CA 2.741 58.635 55.803 0.152 0.000 0.905 71 Q CB -1.096 27.704 28.738 0.103 0.000 0.961 71 Q HN 0.455 8.869 8.270 0.239 0.000 0.503 72 E N 1.264 121.646 120.200 0.304 0.000 2.024 72 E HA -0.281 4.203 4.350 0.223 0.000 0.190 72 E C 1.720 178.556 176.600 0.393 0.000 0.974 72 E CA 2.361 58.944 56.400 0.305 0.000 0.810 72 E CB -0.083 29.799 29.700 0.304 0.000 0.775 72 E HN 0.484 8.848 8.360 0.375 0.221 0.453 73 F N 2.283 122.438 119.950 0.342 0.000 2.087 73 F HA -0.324 4.308 4.527 0.176 0.000 0.299 73 F C 1.670 177.546 175.800 0.126 0.000 1.100 73 F CA 2.100 60.190 58.000 0.150 0.000 1.226 73 F CB -0.533 38.324 39.000 -0.238 0.000 0.983 73 F HN -0.406 8.363 8.300 0.782 0.000 0.479 74 M N -2.854 116.578 119.600 -0.280 0.000 2.213 74 M HA -0.484 3.547 4.480 -0.749 0.000 0.263 74 M C 2.065 178.298 176.300 -0.112 0.000 1.062 74 M CA 3.553 58.607 55.300 -0.411 0.000 1.105 74 M CB -0.616 31.835 32.600 -0.247 0.000 1.385 74 M HN -0.490 7.832 8.290 0.046 -0.005 0.417 75 A N -0.257 122.588 122.820 0.041 0.000 1.823 75 A HA -0.188 4.145 4.320 0.021 0.000 0.214 75 A C 1.583 179.239 177.584 0.120 0.000 1.225 75 A CA 2.673 54.755 52.037 0.075 0.000 0.604 75 A CB -1.123 17.953 19.000 0.126 0.000 0.878 75 A HN -0.584 7.403 8.150 0.107 0.227 0.450 76 F N 0.431 120.418 119.950 0.061 0.000 2.063 76 F HA -0.407 4.137 4.527 0.027 0.000 0.298 76 F C 1.631 177.471 175.800 0.067 0.000 1.109 76 F CA 2.369 60.404 58.000 0.058 0.000 1.212 76 F CB -0.203 38.850 39.000 0.088 0.000 0.973 76 F HN 0.148 8.578 8.300 0.373 0.093 0.480 77 V N -0.724 119.096 119.914 -0.157 0.000 2.370 77 V HA -0.558 3.275 4.120 -0.478 0.000 0.252 77 V C 0.918 176.885 176.094 -0.212 0.000 1.068 77 V CA 3.831 65.991 62.300 -0.234 0.000 1.061 77 V CB -0.619 31.281 31.823 0.129 0.000 0.656 77 V HN 0.148 8.373 8.190 0.223 0.098 0.455 78 A N 0.068 122.797 122.820 -0.152 0.000 1.841 78 A HA -0.353 3.860 4.320 -0.179 0.000 0.214 78 A C 2.173 179.616 177.584 -0.234 0.000 1.195 78 A CA 3.127 55.056 52.037 -0.180 0.000 0.611 78 A CB -0.723 18.197 19.000 -0.133 0.000 0.835 78 A HN -0.123 7.848 8.150 -0.098 0.120 0.443 79 M N -0.972 118.534 119.600 -0.157 0.000 2.143 79 M HA -0.467 3.932 4.480 -0.134 0.000 0.258 79 M C 2.434 178.638 176.300 -0.160 0.000 1.071 79 M CA 3.900 59.128 55.300 -0.120 0.000 1.088 79 M CB -0.160 32.455 32.600 0.026 0.000 1.360 79 M HN 0.163 8.290 8.290 -0.089 0.110 0.404 80 I N -0.952 119.457 120.570 -0.267 0.000 2.130 80 I HA -0.460 3.607 4.170 -0.172 0.000 0.232 80 I C 2.456 178.579 176.117 0.009 0.000 1.064 80 I CA 2.963 64.140 61.300 -0.205 0.000 1.338 80 I CB -1.435 36.291 38.000 -0.458 0.000 1.084 80 I HN 0.625 8.400 8.210 -0.381 0.206 0.404 81 T N 2.894 117.450 114.554 0.003 0.000 2.684 81 T HA -0.394 4.060 4.350 0.173 0.000 0.267 81 T C 2.546 177.284 174.700 0.064 0.000 1.032 81 T CA 4.591 66.749 62.100 0.095 0.000 1.155 81 T CB -0.404 68.510 68.868 0.077 0.000 0.857 81 T HN 0.447 8.541 8.240 -0.084 0.095 0.457 82 T N 2.727 117.103 114.554 -0.296 0.000 2.788 82 T HA -0.301 3.589 4.350 -0.766 0.000 0.268 82 T C 0.478 175.130 174.700 -0.080 0.000 1.044 82 T CA 3.532 65.303 62.100 -0.549 0.000 1.139 82 T CB -0.309 68.059 68.868 -0.834 0.000 0.867 82 T HN 0.426 8.341 8.240 -0.349 0.115 0.454 83 A N -1.850 120.952 122.820 -0.031 0.000 2.307 83 A HA 0.063 4.396 4.320 0.022 0.000 0.218 83 A C -0.428 177.268 177.584 0.186 0.000 1.228 83 A CA 0.205 52.269 52.037 0.045 0.000 0.857 83 A CB -0.479 18.526 19.000 0.008 0.000 0.897 83 A HN 0.044 8.033 8.150 -0.067 0.122 0.495 84 C N -1.054 118.410 119.300 0.274 0.000 5.774 84 C HA 0.156 5.052 4.460 0.727 0.000 0.176 84 C C -0.393 174.744 174.990 0.246 0.000 2.041 84 C CA -0.361 58.910 59.018 0.422 0.000 1.541 84 C CB 1.913 29.825 27.740 0.286 0.000 1.977 84 C HN -0.566 7.571 8.230 0.204 0.216 0.371 85 H N 1.208 120.278 119.070 -0.000 0.000 3.198 85 H HA 0.188 4.631 4.556 0.003 0.115 0.317 85 H C -1.709 173.599 175.328 -0.033 0.000 1.178 85 H CA 0.354 56.377 56.048 -0.041 0.000 1.609 85 H CB 0.823 30.492 29.762 -0.154 0.000 1.819 85 H HN 0.111 8.463 8.280 0.119 0.000 0.533 86 E N 2.914 123.115 120.200 0.003 0.000 2.094 86 E HA 0.067 4.414 4.350 -0.004 0.000 0.237 86 E C -0.609 175.947 176.600 -0.072 0.000 1.460 86 E CA -0.368 56.034 56.400 0.004 0.000 0.965 86 E CB 2.468 32.213 29.700 0.074 0.000 1.641 86 E HN -0.098 8.223 8.360 -0.064 0.000 0.532 87 F N 1.942 121.745 119.950 -0.246 0.000 2.063 87 F HA -0.313 4.088 4.527 -0.211 0.000 0.298 87 F C -0.856 174.840 175.800 -0.174 0.000 1.109 87 F CA 3.267 61.100 58.000 -0.277 0.000 1.212 87 F CB 0.276 39.024 39.000 -0.420 0.000 0.973 87 F HN 0.079 8.378 8.300 -0.002 0.000 0.480 88 F N -1.061 118.532 119.950 -0.596 0.000 2.264 88 F HA -0.301 3.698 4.527 -0.880 0.000 0.397 88 F C -0.483 174.998 175.800 -0.532 0.000 0.979 88 F CA 0.690 58.316 58.000 -0.623 0.000 0.973 88 F CB -1.612 37.327 39.000 -0.102 0.000 0.825 88 F HN -0.544 7.421 8.300 -0.566 -0.005 0.508 89 E N 3.310 123.252 120.200 -0.430 0.000 2.302 89 E HA -0.552 3.709 4.350 -0.147 0.000 0.186 89 E C -0.100 176.444 176.600 -0.093 0.000 1.444 89 E CA 0.651 56.941 56.400 -0.184 0.000 0.671 89 E CB -0.839 28.811 29.700 -0.082 0.000 1.122 89 E HN 0.399 8.338 8.360 -0.702 0.000 0.366 90 H N -2.346 116.530 119.070 -0.323 0.000 2.828 90 H HA -0.554 3.894 4.556 -0.180 0.000 0.088 90 H C -0.767 174.424 175.328 -0.228 0.000 0.590 90 H CA 3.397 59.314 56.048 -0.218 0.000 1.697 90 H CB -0.276 29.392 29.762 -0.156 0.000 1.949 90 H HN 0.128 8.225 8.280 -0.305 0.000 0.926 91 E N 0.000 120.130 120.200 -0.117 0.000 2.725 91 E HA 0.000 4.497 4.350 -0.256 -0.300 0.291 91 E CA 0.000 56.201 56.400 -0.332 0.000 0.976 91 E CB 0.000 29.557 29.700 -0.238 0.000 0.812 91 E HN 0.000 8.300 8.360 -0.054 0.028 0.440