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 2jsc_1_B DATA FIRST_RESID 10 DATA SEQUENCE ALARLGRALA DPTRCRILVA LLDGVCYPGQ LAAHLGLTRS NVSNHLSCLR DATA SEQUENCE GCGLVVATYE GRQVRYALAD SHLARALGEL VQVVLAVDTD QPCVAER 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 10 A HA 0.000 4.329 4.320 0.016 0.000 0.244 10 A C 0.000 177.591 177.584 0.012 0.000 1.274 10 A CA 0.000 52.046 52.037 0.015 0.000 0.836 10 A CB 0.000 19.007 19.000 0.012 0.000 0.831 11 L N 1.258 122.487 121.223 0.010 0.000 2.010 11 L HA -0.329 4.015 4.340 0.007 0.000 0.219 11 L C 0.542 177.415 176.870 0.006 0.000 1.077 11 L CA 3.292 58.136 54.840 0.007 0.000 0.773 11 L CB -0.086 41.976 42.059 0.005 0.000 0.892 11 L HN 0.514 8.750 8.230 0.010 0.000 0.436 12 A N -4.221 118.603 122.820 0.005 0.000 2.235 12 A HA -0.094 4.228 4.320 0.003 0.000 0.208 12 A C 0.873 178.460 177.584 0.005 0.000 1.172 12 A CA 1.728 53.767 52.037 0.004 0.000 0.786 12 A CB -0.783 18.220 19.000 0.004 0.000 0.804 12 A HN 0.231 8.384 8.150 0.006 0.000 0.479 13 R N -2.807 117.697 120.500 0.007 0.000 2.119 13 R HA 0.109 4.453 4.340 0.007 0.000 0.202 13 R C 1.298 177.603 176.300 0.008 0.000 1.114 13 R CA 0.274 56.379 56.100 0.007 0.000 1.089 13 R CB 0.429 30.735 30.300 0.009 0.000 1.000 13 R HN -0.069 8.006 8.270 0.008 0.200 0.487 14 L N 1.217 122.446 121.223 0.009 0.000 1.991 14 L HA -0.328 4.019 4.340 0.012 0.000 0.221 14 L C 1.734 178.607 176.870 0.005 0.000 1.079 14 L CA 3.788 58.634 54.840 0.010 0.000 0.778 14 L CB -0.903 41.163 42.059 0.012 0.000 0.893 14 L HN 0.509 8.640 8.230 0.011 0.106 0.437 15 G N -4.161 104.641 108.800 0.002 0.000 2.403 15 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.216 15 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.216 15 G C 1.132 176.030 174.900 -0.002 0.000 1.154 15 G CA 1.860 46.959 45.100 -0.001 0.000 0.784 15 G HN 0.147 8.439 8.290 0.004 0.000 0.538 16 R N 1.250 121.750 120.500 -0.000 0.000 2.090 16 R HA -0.193 4.146 4.340 -0.003 0.000 0.228 16 R C 0.934 177.233 176.300 -0.002 0.000 1.110 16 R CA 1.762 57.861 56.100 -0.001 0.000 0.973 16 R CB -0.834 29.468 30.300 0.002 0.000 0.869 16 R HN -0.735 7.536 8.270 0.002 0.000 0.440 17 A N -2.941 119.879 122.820 -0.000 0.000 1.970 17 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 17 A C 1.794 179.372 177.584 -0.009 0.000 1.170 17 A CA 1.970 54.006 52.037 -0.002 0.000 0.645 17 A CB 0.203 19.204 19.000 0.003 0.000 0.816 17 A HN -0.148 8.003 8.150 0.002 0.000 0.447 18 L N -2.709 118.509 121.223 -0.008 0.000 2.162 18 L HA -0.165 4.167 4.340 -0.014 0.000 0.205 18 L C 0.821 177.680 176.870 -0.018 0.000 1.086 18 L CA 1.746 56.579 54.840 -0.012 0.000 0.778 18 L CB 0.521 42.576 42.059 -0.007 0.000 0.928 18 L HN -0.285 7.943 8.230 -0.004 0.000 0.446 19 A N -1.565 121.245 122.820 -0.016 0.000 3.078 19 A HA 0.053 4.360 4.320 -0.022 0.000 0.279 19 A C -1.662 175.908 177.584 -0.023 0.000 1.594 19 A CA -0.313 51.712 52.037 -0.019 0.000 1.301 19 A CB -1.316 17.676 19.000 -0.014 0.000 1.162 19 A HN -0.530 7.613 8.150 -0.012 0.000 0.585 20 D N 1.706 122.085 120.400 -0.035 0.000 2.859 20 D HA 0.380 4.998 4.640 -0.038 0.000 0.223 20 D C -1.022 175.233 176.300 -0.075 0.000 1.218 20 D CA -2.291 51.681 54.000 -0.048 0.000 0.850 20 D CB 2.794 43.566 40.800 -0.046 0.000 1.656 20 D HN -0.842 7.452 8.370 -0.037 0.053 0.484 21 P HA -0.200 4.325 4.420 -0.066 -0.145 0.213 21 P C 1.117 178.334 177.300 -0.138 0.000 1.176 21 P CA 2.641 65.685 63.100 -0.093 0.000 0.919 21 P CB 0.842 32.492 31.700 -0.084 0.000 0.791 22 T N -3.316 111.084 114.554 -0.256 0.000 2.937 22 T HA -0.088 4.135 4.350 -0.212 0.000 0.260 22 T C 2.263 176.812 174.700 -0.252 0.000 1.051 22 T CA 2.752 64.642 62.100 -0.350 0.000 1.141 22 T CB -0.110 68.254 68.868 -0.840 0.000 0.879 22 T HN -0.524 7.613 8.240 -0.301 -0.077 0.459 23 R N 1.775 122.146 120.500 -0.215 0.000 2.092 23 R HA -0.302 3.990 4.340 -0.080 0.000 0.231 23 R C 1.772 178.035 176.300 -0.061 0.000 1.119 23 R CA 3.941 59.980 56.100 -0.100 0.000 0.970 23 R CB -0.339 29.926 30.300 -0.058 0.000 0.864 23 R HN 0.101 8.566 8.270 -0.245 -0.342 0.440 24 C N -1.105 118.158 119.300 -0.062 0.000 2.413 24 C HA -0.348 4.093 4.460 -0.032 0.000 0.276 24 C C 1.417 176.382 174.990 -0.042 0.000 1.236 24 C CA 4.276 63.268 59.018 -0.043 0.000 1.735 24 C CB -1.034 26.681 27.740 -0.042 0.000 2.031 24 C HN 0.177 8.362 8.230 -0.075 0.000 0.474 25 R N -0.681 119.787 120.500 -0.054 0.000 2.096 25 R HA -0.265 4.050 4.340 -0.043 0.000 0.235 25 R C 2.832 179.117 176.300 -0.025 0.000 1.127 25 R CA 2.779 58.852 56.100 -0.044 0.000 0.968 25 R CB -0.383 29.887 30.300 -0.050 0.000 0.861 25 R HN -0.683 7.544 8.270 -0.071 0.000 0.440 26 I N 0.403 120.961 120.570 -0.020 0.000 2.090 26 I HA -0.561 3.636 4.170 0.046 0.000 0.236 26 I C 1.644 177.772 176.117 0.019 0.000 1.064 26 I CA 4.251 65.561 61.300 0.017 0.000 1.324 26 I CB -0.220 37.790 38.000 0.016 0.000 1.044 26 I HN 0.295 8.293 8.210 -0.048 0.183 0.399 27 L N -1.562 119.663 121.223 0.004 0.000 2.042 27 L HA -0.423 3.932 4.340 0.024 0.000 0.210 27 L C 2.676 179.548 176.870 0.003 0.000 1.076 27 L CA 3.222 58.067 54.840 0.010 0.000 0.749 27 L CB -0.536 41.524 42.059 0.003 0.000 0.893 27 L HN 0.035 8.260 8.230 -0.008 0.000 0.432 28 V N -2.107 117.798 119.914 -0.015 0.000 2.515 28 V HA -0.444 3.662 4.120 -0.023 0.000 0.250 28 V C 0.511 176.570 176.094 -0.057 0.000 1.058 28 V CA 3.037 65.318 62.300 -0.032 0.000 1.064 28 V CB 0.191 31.989 31.823 -0.041 0.000 0.675 28 V HN -0.104 8.075 8.190 -0.019 0.000 0.461 29 A N -1.246 121.538 122.820 -0.060 0.000 2.123 29 A HA -0.059 4.097 4.320 -0.273 0.000 0.214 29 A C 1.496 179.097 177.584 0.029 0.000 1.152 29 A CA 2.258 54.220 52.037 -0.124 0.000 0.728 29 A CB -0.575 18.365 19.000 -0.100 0.000 0.814 29 A HN -0.750 7.280 8.150 -0.030 0.102 0.464 30 L N -0.704 120.558 121.223 0.066 0.000 2.109 30 L HA -0.243 4.183 4.340 0.142 0.000 0.207 30 L C 2.494 179.404 176.870 0.066 0.000 1.086 30 L CA 2.830 57.727 54.840 0.096 0.000 0.760 30 L CB -0.027 42.083 42.059 0.084 0.000 0.910 30 L HN 0.048 8.209 8.230 0.043 0.096 0.437 31 L N -0.645 120.596 121.223 0.031 0.000 2.021 31 L HA -0.448 3.906 4.340 0.023 0.000 0.215 31 L C 0.766 177.646 176.870 0.016 0.000 1.074 31 L CA 2.925 57.775 54.840 0.016 0.000 0.760 31 L CB 0.011 42.067 42.059 -0.004 0.000 0.889 31 L HN -0.609 7.632 8.230 0.019 0.000 0.433 32 D N -4.139 116.264 120.400 0.006 0.000 2.427 32 D HA 0.166 4.821 4.640 0.025 0.000 0.224 32 D C -0.013 176.394 176.300 0.179 0.000 1.157 32 D CA 0.420 54.434 54.000 0.024 0.000 0.828 32 D CB 0.026 40.784 40.800 -0.069 0.000 0.974 32 D HN -0.288 8.064 8.370 -0.030 0.000 0.498 33 G N -0.764 108.149 108.800 0.189 0.000 2.543 33 G HA2 0.356 4.459 3.960 0.238 0.000 0.202 33 G HA3 0.356 4.631 3.960 0.260 -0.159 0.202 33 G C -0.822 174.101 174.900 0.038 0.000 1.897 33 G CA 0.311 45.536 45.100 0.209 0.000 0.726 33 G HN -0.203 7.947 8.290 0.110 0.206 0.804 34 V N -2.226 117.713 119.914 0.042 0.000 4.482 34 V HA -0.564 3.767 4.120 0.049 -0.182 0.232 34 V C -0.538 175.503 176.094 -0.088 0.000 0.583 34 V CA 0.676 62.980 62.300 0.006 0.000 0.816 34 V CB -2.700 29.129 31.823 0.011 0.000 0.795 34 V HN -0.311 7.932 8.190 0.089 0.000 1.066 35 C N 0.866 120.069 119.300 -0.162 0.000 7.502 35 C HA -0.092 4.047 4.460 -0.535 0.000 0.213 35 C C -0.730 174.096 174.990 -0.274 0.000 1.804 35 C CA 1.853 60.619 59.018 -0.420 0.000 1.809 35 C CB 0.255 27.695 27.740 -0.500 0.000 1.852 35 C HN -0.125 8.370 8.230 -0.103 -0.326 0.252 36 Y N -4.698 115.551 120.300 -0.085 0.000 2.633 36 Y HA 0.650 5.301 4.550 -0.177 -0.207 0.339 36 Y C -1.440 174.413 175.900 -0.080 0.000 1.045 36 Y CA -4.456 53.575 58.100 -0.114 0.000 1.098 36 Y CB -0.111 38.297 38.460 -0.088 0.000 1.296 36 Y HN -0.419 7.772 8.280 -0.148 0.000 0.494 37 P HA -0.093 4.517 4.420 0.316 0.000 0.262 37 P C 0.095 177.500 177.300 0.175 0.000 1.199 37 P CA 0.911 64.097 63.100 0.143 0.000 0.763 37 P CB -0.055 31.692 31.700 0.078 0.000 0.790 38 G N 4.169 113.098 108.800 0.214 0.000 2.179 38 G HA2 -0.347 3.690 3.960 0.127 0.000 0.260 38 G HA3 -0.347 3.676 3.960 0.105 0.000 0.260 38 G C 1.226 176.181 174.900 0.091 0.000 0.977 38 G CA 0.508 45.687 45.100 0.132 0.000 0.641 38 G HN 0.506 8.989 8.290 0.321 0.000 0.533 39 Q N 1.104 120.953 119.800 0.082 0.000 2.234 39 Q HA -0.313 4.010 4.340 -0.028 0.000 0.206 39 Q C 1.770 177.732 176.000 -0.064 0.000 0.980 39 Q CA 2.623 58.416 55.803 -0.016 0.000 0.869 39 Q CB -0.562 28.131 28.738 -0.074 0.000 0.912 39 Q HN 0.311 8.480 8.270 0.125 0.176 0.436 40 L N -1.067 120.179 121.223 0.039 0.000 2.353 40 L HA -0.248 4.171 4.340 0.130 0.000 0.220 40 L C 1.427 178.354 176.870 0.095 0.000 1.133 40 L CA 1.827 56.727 54.840 0.100 0.000 0.798 40 L CB -0.815 41.330 42.059 0.143 0.000 0.922 40 L HN -0.031 8.222 8.230 0.094 0.034 0.445 41 A N -0.380 122.478 122.820 0.063 0.000 1.940 41 A HA -0.244 4.274 4.320 0.071 -0.156 0.219 41 A C 1.775 179.388 177.584 0.048 0.000 1.176 41 A CA 2.794 54.866 52.037 0.057 0.000 0.631 41 A CB -0.696 18.331 19.000 0.046 0.000 0.814 41 A HN 0.019 8.035 8.150 0.054 0.166 0.446 42 A N -2.217 120.612 122.820 0.015 0.000 1.897 42 A HA -0.218 4.120 4.320 0.029 0.000 0.215 42 A C 1.589 179.234 177.584 0.101 0.000 1.181 42 A CA 2.411 54.458 52.037 0.016 0.000 0.620 42 A CB -0.596 18.373 19.000 -0.052 0.000 0.821 42 A HN -0.586 7.537 8.150 -0.021 0.014 0.443 43 H N -3.073 116.006 119.070 0.016 0.000 2.421 43 H HA -0.125 4.434 4.556 0.006 0.000 0.298 43 H C 1.604 176.939 175.328 0.012 0.000 1.087 43 H CA 2.142 58.197 56.048 0.011 0.000 1.330 43 H CB 0.250 30.019 29.762 0.012 0.000 1.388 43 H HN -0.481 7.845 8.280 0.077 0.000 0.526 44 L N -5.749 115.560 121.223 0.142 0.000 2.515 44 L HA 0.177 4.550 4.340 0.055 0.000 0.223 44 L C 0.899 177.804 176.870 0.058 0.000 1.079 44 L CA 0.128 55.015 54.840 0.078 0.000 0.857 44 L CB 0.935 43.039 42.059 0.076 0.000 1.050 44 L HN -0.131 8.172 8.230 0.155 0.020 0.476 45 G N -0.787 108.049 108.800 0.061 0.000 2.189 45 G HA2 -0.328 3.685 3.960 0.043 0.000 0.267 45 G HA3 -0.328 3.655 3.960 0.038 0.000 0.267 45 G C -0.212 174.714 174.900 0.044 0.000 0.975 45 G CA 0.931 46.058 45.100 0.045 0.000 0.644 45 G HN -0.482 7.852 8.290 0.073 0.000 0.537 46 L N -0.310 120.945 121.223 0.054 0.000 2.379 46 L HA 0.339 4.709 4.340 0.050 0.000 0.269 46 L C 0.462 177.367 176.870 0.058 0.000 1.084 46 L CA -2.202 52.673 54.840 0.059 0.000 0.802 46 L CB 1.452 43.559 42.059 0.080 0.000 1.175 46 L HN -0.575 7.606 8.230 0.062 0.086 0.448 47 T N -2.220 112.364 114.554 0.049 0.000 2.903 47 T HA -0.067 4.304 4.350 0.036 0.000 0.314 47 T C 0.995 175.720 174.700 0.041 0.000 1.078 47 T CA -0.593 61.530 62.100 0.038 0.000 1.114 47 T CB 1.287 70.171 68.868 0.026 0.000 0.987 47 T HN 0.001 8.269 8.240 0.048 0.000 0.548 48 R N 2.975 123.498 120.500 0.038 0.000 2.200 48 R HA -0.376 3.999 4.340 0.058 0.000 0.234 48 R C 1.693 178.010 176.300 0.029 0.000 1.127 48 R CA 3.161 59.288 56.100 0.045 0.000 0.989 48 R CB -0.601 29.727 30.300 0.047 0.000 0.869 48 R HN 0.683 8.974 8.270 0.034 0.000 0.459 49 S N 1.396 117.104 115.700 0.012 0.000 2.338 49 S HA -0.334 4.128 4.470 -0.012 0.000 0.218 49 S C 1.889 176.459 174.600 -0.050 0.000 1.032 49 S CA 2.996 61.189 58.200 -0.013 0.000 0.999 49 S CB -0.505 62.688 63.200 -0.010 0.000 0.905 49 S HN -0.012 8.273 8.310 0.016 0.034 0.439 50 N N 1.916 120.595 118.700 -0.035 0.000 2.021 50 N HA -0.334 4.335 4.740 -0.119 0.000 0.198 50 N C 2.083 177.520 175.510 -0.122 0.000 1.041 50 N CA 3.172 56.187 53.050 -0.058 0.000 0.862 50 N CB 0.178 38.690 38.487 0.042 0.000 1.048 50 N HN -0.483 7.894 8.380 -0.005 0.000 0.427 51 V N -1.958 117.983 119.914 0.046 0.000 2.427 51 V HA -0.310 4.096 4.120 0.476 0.000 0.248 51 V C 2.165 178.287 176.094 0.048 0.000 1.051 51 V CA 3.246 65.650 62.300 0.172 0.000 1.048 51 V CB -0.083 31.833 31.823 0.154 0.000 0.666 51 V HN 0.266 8.495 8.190 0.064 0.000 0.456 52 S N -0.556 115.123 115.700 -0.034 0.000 2.423 52 S HA -0.341 4.087 4.470 -0.071 0.000 0.231 52 S C 1.661 176.178 174.600 -0.138 0.000 1.014 52 S CA 3.499 61.660 58.200 -0.065 0.000 0.965 52 S CB -0.348 62.844 63.200 -0.013 0.000 0.785 52 S HN -0.620 7.677 8.310 -0.022 0.000 0.495 53 N N 1.706 120.262 118.700 -0.240 0.000 2.036 53 N HA -0.320 4.315 4.740 -0.174 0.000 0.195 53 N C 2.212 177.572 175.510 -0.250 0.000 1.037 53 N CA 3.010 55.886 53.050 -0.291 0.000 0.855 53 N CB -0.102 38.132 38.487 -0.422 0.000 1.033 53 N HN -0.508 7.699 8.380 -0.257 0.018 0.423 54 H N -1.511 117.537 119.070 -0.037 0.000 2.457 54 H HA -0.117 4.419 4.556 -0.033 0.000 0.294 54 H C 2.476 177.763 175.328 -0.069 0.000 1.064 54 H CA 2.780 58.803 56.048 -0.041 0.000 1.330 54 H CB -0.266 29.478 29.762 -0.030 0.000 1.395 54 H HN -0.328 7.387 8.280 -0.941 0.000 0.541 55 L N -1.624 119.587 121.223 -0.020 0.000 2.141 55 L HA -0.335 3.938 4.340 -0.111 0.000 0.209 55 L C 1.490 178.283 176.870 -0.129 0.000 1.094 55 L CA 2.553 57.310 54.840 -0.139 0.000 0.763 55 L CB -0.571 41.284 42.059 -0.340 0.000 0.908 55 L HN -0.704 7.365 8.230 -0.045 0.134 0.437 56 S N -2.462 113.181 115.700 -0.095 0.000 2.547 56 S HA -0.230 4.200 4.470 -0.066 0.000 0.235 56 S C 0.393 174.973 174.600 -0.034 0.000 0.980 56 S CA 2.494 60.656 58.200 -0.063 0.000 0.941 56 S CB -0.309 62.859 63.200 -0.054 0.000 0.763 56 S HN -0.352 7.766 8.310 -0.095 0.135 0.532 57 C N 0.475 119.762 119.300 -0.021 0.000 2.513 57 C HA -0.004 4.454 4.460 -0.004 0.000 0.292 57 C C 1.063 176.047 174.990 -0.009 0.000 1.359 57 C CA 1.104 60.119 59.018 -0.005 0.000 1.778 57 C CB -0.497 27.252 27.740 0.016 0.000 2.180 57 C HN -0.528 7.517 8.230 -0.019 0.174 0.509 58 L N 0.924 122.136 121.223 -0.019 0.000 2.083 58 L HA -0.327 4.009 4.340 -0.006 0.000 0.209 58 L C 2.086 178.943 176.870 -0.022 0.000 1.083 58 L CA 3.192 58.020 54.840 -0.020 0.000 0.752 58 L CB -0.020 42.020 42.059 -0.031 0.000 0.899 58 L HN -0.381 7.766 8.230 -0.019 0.071 0.433 59 R N -3.407 117.070 120.500 -0.040 0.000 2.189 59 R HA -0.123 4.427 4.340 0.001 -0.210 0.218 59 R C 2.550 178.851 176.300 0.002 0.000 1.074 59 R CA 2.460 58.551 56.100 -0.015 0.000 0.991 59 R CB -0.135 30.153 30.300 -0.020 0.000 0.883 59 R HN -0.130 8.100 8.270 -0.066 0.000 0.457 60 G N -1.178 107.621 108.800 -0.002 0.000 2.459 60 G HA2 0.025 3.989 3.960 0.008 0.000 0.213 60 G HA3 0.025 3.986 3.960 0.002 0.000 0.213 60 G C 0.323 175.228 174.900 0.007 0.000 1.155 60 G CA 0.556 45.658 45.100 0.004 0.000 0.811 60 G HN -0.591 7.522 8.290 -0.010 0.171 0.534 61 C N -0.064 119.239 119.300 0.006 0.000 2.485 61 C HA -0.029 4.437 4.460 0.010 0.000 0.283 61 C C 0.395 175.393 174.990 0.014 0.000 1.478 61 C CA 0.180 59.204 59.018 0.009 0.000 1.741 61 C CB -1.107 26.637 27.740 0.008 0.000 1.675 61 C HN -0.145 8.086 8.230 0.002 0.000 0.573 62 G N -0.640 108.168 108.800 0.014 0.000 2.304 62 G HA2 -0.425 3.547 3.960 0.020 0.000 0.252 62 G HA3 -0.425 3.547 3.960 0.020 0.000 0.252 62 G C 0.711 175.625 174.900 0.024 0.000 1.014 62 G CA 1.022 46.134 45.100 0.019 0.000 0.619 62 G HN -0.172 7.992 8.290 0.011 0.133 0.525 63 L N -0.227 121.009 121.223 0.022 0.000 2.263 63 L HA -0.268 4.093 4.340 0.034 0.000 0.216 63 L C -0.369 176.520 176.870 0.031 0.000 1.111 63 L CA 1.521 56.377 54.840 0.027 0.000 0.773 63 L CB -0.223 41.847 42.059 0.018 0.000 0.906 63 L HN -0.450 7.667 8.230 0.017 0.124 0.439 64 V N -9.435 110.496 119.914 0.029 0.000 2.656 64 V HA 0.819 5.140 4.120 0.064 -0.163 0.307 64 V C -1.278 174.859 176.094 0.072 0.000 1.051 64 V CA -2.737 59.593 62.300 0.050 0.000 0.893 64 V CB 3.138 34.977 31.823 0.026 0.000 0.999 64 V HN -0.854 7.273 8.190 0.021 0.075 0.426 65 V N 4.539 124.515 119.914 0.103 0.000 2.384 65 V HA 0.287 4.468 4.120 0.101 0.000 0.287 65 V C -1.598 174.602 176.094 0.176 0.000 1.020 65 V CA -1.458 60.909 62.300 0.112 0.000 0.850 65 V CB 2.926 34.792 31.823 0.072 0.000 0.987 65 V HN 0.925 9.070 8.190 0.105 0.108 0.436 66 A N 8.302 131.249 122.820 0.211 0.000 2.302 66 A HA 0.817 5.511 4.320 0.268 -0.213 0.295 66 A C -0.257 177.394 177.584 0.112 0.000 1.235 66 A CA -0.853 51.326 52.037 0.237 0.000 0.876 66 A CB 0.467 19.671 19.000 0.340 0.000 1.133 66 A HN 0.405 8.655 8.150 0.167 0.000 0.533 67 T N 4.101 118.694 114.554 0.065 0.000 2.807 67 T HA 0.268 4.673 4.350 0.090 0.000 0.277 67 T C -2.018 172.744 174.700 0.104 0.000 1.006 67 T CA -1.405 60.740 62.100 0.076 0.000 1.006 67 T CB 2.108 71.010 68.868 0.058 0.000 1.274 67 T HN 0.362 8.612 8.240 0.018 0.000 0.569 68 Y N 1.419 121.712 120.300 -0.012 0.000 2.446 68 Y HA 0.413 5.093 4.550 -0.023 -0.143 0.345 68 Y C -1.305 174.601 175.900 0.011 0.000 0.984 68 Y CA -1.335 56.758 58.100 -0.012 0.000 1.058 68 Y CB 3.398 41.848 38.460 -0.017 0.000 1.220 68 Y HN 0.070 8.458 8.280 0.180 0.000 0.455 69 E N 5.571 125.409 120.200 -0.604 0.000 2.875 69 E HA 0.374 4.600 4.350 -0.206 0.000 0.208 69 E C -0.079 176.197 176.600 -0.540 0.000 0.712 69 E CA -1.009 55.158 56.400 -0.389 0.000 1.321 69 E CB 0.704 30.302 29.700 -0.169 0.000 1.796 69 E HN 0.730 8.559 8.360 -0.885 0.000 0.410 70 G N -2.888 105.758 108.800 -0.258 0.000 2.534 70 G HA2 -0.097 3.810 3.960 -0.087 0.000 0.217 70 G HA3 -0.097 3.820 3.960 -0.072 0.000 0.217 70 G C 0.056 174.870 174.900 -0.143 0.000 1.128 70 G CA 0.843 45.857 45.100 -0.144 0.000 0.784 70 G HN 0.183 8.376 8.290 -0.160 0.000 0.542 71 R N -4.401 115.954 120.500 -0.241 0.000 2.637 71 R HA 0.328 4.668 4.340 0.000 0.000 0.262 71 R C -0.496 175.671 176.300 -0.223 0.000 0.959 71 R CA -0.672 55.351 56.100 -0.129 0.000 1.061 71 R CB 2.219 32.493 30.300 -0.042 0.000 1.610 71 R HN -0.060 8.516 8.270 -0.274 -0.470 0.548 72 Q N -1.606 117.918 119.800 -0.459 0.000 2.814 72 Q HA 0.229 4.521 4.340 -0.081 0.000 0.322 72 Q C -2.159 173.664 176.000 -0.295 0.000 0.888 72 Q CA -0.864 54.712 55.803 -0.380 0.000 0.768 72 Q CB 4.254 32.454 28.738 -0.897 0.000 1.443 72 Q HN 0.026 8.385 8.270 -0.444 -0.355 0.497 73 V N -1.933 117.925 119.914 -0.093 0.000 2.785 73 V HA 0.572 4.846 4.120 0.044 -0.127 0.300 73 V C -1.183 174.846 176.094 -0.109 0.000 1.062 73 V CA -1.011 61.268 62.300 -0.036 0.000 1.029 73 V CB 1.337 33.137 31.823 -0.037 0.000 1.024 73 V HN 0.110 8.206 8.190 -0.156 0.000 0.477 74 R N 1.412 121.808 120.500 -0.173 0.000 2.855 74 R HA 0.473 4.826 4.340 -0.176 -0.119 0.266 74 R C -1.921 174.168 176.300 -0.351 0.000 1.034 74 R CA -1.991 53.990 56.100 -0.198 0.000 0.944 74 R CB 4.014 34.285 30.300 -0.047 0.000 1.219 74 R HN 0.525 8.606 8.270 -0.135 0.108 0.474 75 Y N -1.097 119.242 120.300 0.065 0.000 2.338 75 Y HA 0.484 5.204 4.550 0.052 -0.139 0.328 75 Y C -1.163 174.761 175.900 0.041 0.000 0.965 75 Y CA -1.457 56.675 58.100 0.053 0.000 1.208 75 Y CB 1.366 39.859 38.460 0.055 0.000 1.132 75 Y HN 0.311 8.592 8.280 0.003 0.000 0.469 76 A N 1.719 124.646 122.820 0.179 0.000 2.311 76 A HA 0.555 4.935 4.320 0.100 0.000 0.334 76 A C -1.792 175.851 177.584 0.098 0.000 1.139 76 A CA -2.949 49.154 52.037 0.109 0.000 0.830 76 A CB 3.394 22.437 19.000 0.072 0.000 1.234 76 A HN 0.780 9.045 8.150 0.192 0.000 0.483 77 L N -0.140 121.127 121.223 0.073 0.000 2.499 77 L HA -0.144 4.383 4.340 0.060 -0.151 0.281 77 L C 1.838 178.740 176.870 0.054 0.000 1.234 77 L CA 0.593 55.469 54.840 0.060 0.000 0.839 77 L CB 0.364 42.455 42.059 0.052 0.000 1.104 77 L HN 0.259 8.529 8.230 0.066 0.000 0.500 78 A N 1.804 124.653 122.820 0.049 0.000 1.948 78 A HA -0.329 4.012 4.320 0.036 0.000 0.220 78 A C -0.347 177.245 177.584 0.013 0.000 1.177 78 A CA 2.177 54.234 52.037 0.034 0.000 0.636 78 A CB 0.443 19.463 19.000 0.034 0.000 0.815 78 A HN 0.265 8.365 8.150 0.050 0.079 0.449 79 D N -7.348 113.067 120.400 0.026 0.000 2.755 79 D HA -0.034 4.609 4.640 0.006 0.000 0.277 79 D C 0.040 176.384 176.300 0.073 0.000 1.261 79 D CA -0.725 53.282 54.000 0.011 0.000 0.759 79 D CB 1.333 42.071 40.800 -0.105 0.000 1.279 79 D HN -0.727 7.642 8.370 0.052 0.032 0.420 80 S N 1.751 117.495 115.700 0.073 0.000 2.422 80 S HA -0.442 4.069 4.470 0.068 0.000 0.241 80 S C 1.769 176.463 174.600 0.156 0.000 1.076 80 S CA 3.814 62.073 58.200 0.099 0.000 1.066 80 S CB -0.128 63.130 63.200 0.096 0.000 0.890 80 S HN 0.414 8.748 8.310 0.040 0.000 0.465 81 H N 1.421 120.496 119.070 0.008 0.000 2.268 81 H HA -0.358 4.201 4.556 0.005 0.000 0.288 81 H C 2.272 177.604 175.328 0.005 0.000 1.088 81 H CA 2.952 59.004 56.048 0.007 0.000 1.182 81 H CB -0.408 29.358 29.762 0.008 0.000 1.348 81 H HN -0.239 8.603 8.280 0.354 -0.350 0.499 82 L N -2.913 118.388 121.223 0.131 0.000 2.131 82 L HA -0.197 4.164 4.340 0.035 0.000 0.206 82 L C 2.141 179.035 176.870 0.039 0.000 1.087 82 L CA 2.173 57.050 54.840 0.061 0.000 0.767 82 L CB -0.624 41.471 42.059 0.060 0.000 0.917 82 L HN -0.381 7.953 8.230 0.173 0.000 0.441 83 A N -1.170 121.679 122.820 0.047 0.000 1.978 83 A HA -0.373 3.961 4.320 0.023 0.000 0.220 83 A C 1.512 179.107 177.584 0.019 0.000 1.170 83 A CA 2.969 55.024 52.037 0.031 0.000 0.636 83 A CB -0.651 18.371 19.000 0.036 0.000 0.810 83 A HN -0.429 7.761 8.150 0.067 0.000 0.448 84 R N -1.649 118.863 120.500 0.019 0.000 2.048 84 R HA -0.162 4.179 4.340 0.003 0.000 0.224 84 R C 1.992 178.285 176.300 -0.011 0.000 1.163 84 R CA 1.354 57.456 56.100 0.003 0.000 0.956 84 R CB -0.390 29.911 30.300 0.002 0.000 0.849 84 R HN 0.104 8.382 8.270 0.035 0.013 0.435 85 A N -0.701 122.106 122.820 -0.021 0.000 2.019 85 A HA -0.129 4.307 4.320 -0.031 -0.135 0.219 85 A C 2.423 179.997 177.584 -0.018 0.000 1.164 85 A CA 2.622 54.642 52.037 -0.028 0.000 0.644 85 A CB -0.684 18.290 19.000 -0.044 0.000 0.805 85 A HN -0.440 7.695 8.150 -0.025 0.000 0.449 86 L N -3.562 117.655 121.223 -0.010 0.000 2.179 86 L HA -0.211 4.121 4.340 -0.013 0.000 0.208 86 L C 1.774 178.637 176.870 -0.013 0.000 1.096 86 L CA 1.315 56.149 54.840 -0.010 0.000 0.779 86 L CB 0.140 42.196 42.059 -0.005 0.000 0.922 86 L HN 0.195 8.407 8.230 -0.004 0.015 0.443 87 G N -3.014 105.781 108.800 -0.010 0.000 2.534 87 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.217 87 G HA3 -0.234 3.824 3.960 -0.007 -0.102 0.217 87 G C 1.996 176.888 174.900 -0.013 0.000 1.128 87 G CA 1.435 46.528 45.100 -0.011 0.000 0.784 87 G HN -0.576 7.613 8.290 -0.006 0.098 0.542 88 E N 0.412 120.604 120.200 -0.014 0.000 2.152 88 E HA -0.203 4.139 4.350 -0.013 0.000 0.192 88 E C 0.207 176.798 176.600 -0.015 0.000 0.983 88 E CA 0.095 56.487 56.400 -0.014 0.000 0.818 88 E CB 0.147 29.837 29.700 -0.016 0.000 0.758 88 E HN -0.339 8.013 8.360 -0.014 0.000 0.467 89 L N -2.439 118.774 121.223 -0.016 0.000 1.096 89 L HA -0.270 4.178 4.340 -0.017 -0.119 0.399 89 L C 1.425 178.285 176.870 -0.016 0.000 1.003 89 L CA 0.019 54.849 54.840 -0.017 0.000 1.217 89 L CB 0.390 42.439 42.059 -0.017 0.000 0.817 89 L HN -0.649 7.442 8.230 -0.016 0.130 0.447 90 V N 1.760 121.664 119.914 -0.017 0.000 3.025 90 V HA -0.379 3.731 4.120 -0.017 0.000 0.269 90 V C 1.086 177.171 176.094 -0.015 0.000 1.159 90 V CA 1.963 64.254 62.300 -0.016 0.000 1.171 90 V CB -0.204 31.610 31.823 -0.016 0.000 0.762 90 V HN 0.513 8.693 8.190 -0.017 0.000 0.530 91 Q N -5.609 114.183 119.800 -0.014 0.000 2.306 91 Q HA -0.387 3.945 4.340 -0.013 0.000 0.149 91 Q C 0.381 176.374 176.000 -0.012 0.000 0.719 91 Q CA 1.851 57.646 55.803 -0.013 0.000 1.328 91 Q CB -1.572 27.158 28.738 -0.012 0.000 1.281 91 Q HN -0.406 7.696 8.270 -0.015 0.159 0.978 92 V N 2.144 122.050 119.914 -0.013 0.000 3.199 92 V HA -0.308 3.806 4.120 -0.011 0.000 0.327 92 V C -0.806 175.281 176.094 -0.012 0.000 1.237 92 V CA 0.592 62.885 62.300 -0.012 0.000 1.415 92 V CB -1.433 30.383 31.823 -0.012 0.000 1.084 92 V HN -0.140 7.913 8.190 -0.013 0.129 0.416 93 V N -3.199 116.708 119.914 -0.012 0.000 2.070 93 V HA -0.357 3.756 4.120 -0.012 0.000 0.100 93 V C -0.769 175.317 176.094 -0.014 0.000 0.533 93 V CA 0.928 63.221 62.300 -0.012 0.000 1.406 93 V CB -1.080 30.737 31.823 -0.011 0.000 1.610 93 V HN 0.186 8.247 8.190 -0.012 0.122 0.921 94 L N -3.742 117.471 121.223 -0.016 0.000 2.020 94 L HA -0.266 4.062 4.340 -0.019 0.000 0.595 94 L C -1.840 175.020 176.870 -0.018 0.000 0.999 94 L CA -0.248 54.581 54.840 -0.018 0.000 1.275 94 L CB 0.252 42.299 42.059 -0.020 0.000 2.034 94 L HN -0.697 7.389 8.230 -0.015 0.135 1.022 95 A N 5.857 128.666 122.820 -0.019 0.000 2.537 95 A HA -0.084 4.226 4.320 -0.016 0.000 0.260 95 A C -1.002 176.569 177.584 -0.021 0.000 1.082 95 A CA 0.821 52.847 52.037 -0.019 0.000 0.765 95 A CB -0.073 18.916 19.000 -0.019 0.000 1.019 95 A HN 0.195 8.334 8.150 -0.019 0.000 0.507 96 V N 2.745 122.647 119.914 -0.019 0.000 2.919 96 V HA 0.188 4.293 4.120 -0.025 0.000 0.316 96 V C -0.640 175.443 176.094 -0.018 0.000 1.077 96 V CA -2.249 60.038 62.300 -0.020 0.000 0.977 96 V CB 2.076 33.888 31.823 -0.018 0.000 1.039 96 V HN -0.019 8.161 8.190 -0.017 0.000 0.441 97 D N 5.839 126.227 120.400 -0.020 0.000 2.488 97 D HA -0.052 4.579 4.640 -0.015 0.000 0.238 97 D C -1.082 175.211 176.300 -0.012 0.000 1.138 97 D CA 1.573 55.564 54.000 -0.016 0.000 0.873 97 D CB 0.229 41.019 40.800 -0.016 0.000 1.183 97 D HN 0.334 8.690 8.370 -0.023 0.000 0.458 98 T N 2.920 117.468 114.554 -0.010 0.000 2.886 98 T HA -0.034 4.311 4.350 -0.007 0.000 0.330 98 T C -1.128 173.568 174.700 -0.006 0.000 1.488 98 T CA -0.361 61.734 62.100 -0.008 0.000 1.054 98 T CB 1.637 70.500 68.868 -0.008 0.000 1.348 98 T HN -0.384 7.850 8.240 -0.010 0.000 0.489 99 D N 3.359 123.756 120.400 -0.005 0.000 2.608 99 D HA 0.121 4.758 4.640 -0.004 0.000 0.224 99 D C -1.107 175.190 176.300 -0.004 0.000 1.123 99 D CA -0.023 53.974 54.000 -0.004 0.000 1.030 99 D CB -0.419 40.379 40.800 -0.003 0.000 1.093 99 D HN 0.122 8.489 8.370 -0.005 0.000 0.497 100 Q N 1.656 121.453 119.800 -0.004 0.000 2.342 100 Q HA 0.378 4.716 4.340 -0.004 0.000 0.267 100 Q C -1.668 174.330 176.000 -0.004 0.000 1.038 100 Q CA -2.417 53.384 55.803 -0.004 0.000 0.832 100 Q CB 1.859 30.594 28.738 -0.005 0.000 1.323 100 Q HN -0.514 7.716 8.270 -0.005 0.037 0.448 101 P HA 0.133 4.552 4.420 -0.003 0.000 0.302 101 P C -1.160 176.138 177.300 -0.003 0.000 1.307 101 P CA -0.555 62.543 63.100 -0.003 0.000 0.754 101 P CB 0.760 32.459 31.700 -0.002 0.000 1.298 102 C N -2.460 116.838 119.300 -0.002 0.000 3.028 102 C HA 0.555 5.013 4.460 -0.003 0.000 0.338 102 C C -1.844 173.144 174.990 -0.002 0.000 1.366 102 C CA -0.330 58.687 59.018 -0.002 0.000 1.610 102 C CB 0.857 28.596 27.740 -0.002 0.000 2.063 102 C HN 0.422 8.651 8.230 -0.002 0.000 0.463 103 V N -0.716 119.196 119.914 -0.002 0.000 3.532 103 V HA -0.258 3.861 4.120 -0.002 0.000 0.505 103 V C -1.260 174.833 176.094 -0.002 0.000 0.682 103 V CA 0.346 62.645 62.300 -0.002 0.000 2.056 103 V CB 0.043 31.865 31.823 -0.001 0.000 2.484 103 V HN 0.439 8.627 8.190 -0.002 0.000 0.509 104 A N 5.587 128.405 122.820 -0.002 0.000 2.466 104 A HA -0.120 4.198 4.320 -0.002 0.000 0.238 104 A C -0.075 177.508 177.584 -0.002 0.000 1.074 104 A CA 0.533 52.569 52.037 -0.002 0.000 0.774 104 A CB 0.412 19.410 19.000 -0.002 0.000 1.015 104 A HN 0.085 8.234 8.150 -0.002 0.000 0.498 105 E N -3.210 116.989 120.200 -0.002 0.000 2.805 105 E HA -0.407 3.942 4.350 -0.002 0.000 0.266 105 E C -0.774 175.825 176.600 -0.002 0.000 1.092 105 E CA 1.749 58.148 56.400 -0.002 0.000 0.781 105 E CB -1.487 28.212 29.700 -0.002 0.000 1.379 105 E HN 0.415 8.774 8.360 -0.002 0.000 0.433 106 R N 0.000 120.499 120.500 -0.002 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 106 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 106 R HN 0.000 8.226 8.270 -0.002 0.043 0.535