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 3fu1_1_B DATA FIRST_RESID 26 DATA SEQUENCE GNKEKADQQK AVTDIVALEN ALDMYKLDNS VYPTTDQGLE ALVTKPTNPE DATA SEQUENCE PRNYREGGYI KRLPKDPWGN DYQYLSPGDK GTIDVFTLGA DGQEGGEGTG DATA SEQUENCE ADIGNWNIQD FQ 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 26 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 26 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 26 G C 0.000 174.915 174.900 0.024 0.000 0.946 26 G CA 0.000 45.117 45.100 0.028 0.000 0.502 27 N N 0.470 119.179 118.700 0.015 0.000 2.120 27 N HA -0.098 4.680 4.740 0.063 0.000 0.188 27 N C 1.999 177.510 175.510 0.002 0.000 1.024 27 N CA 1.798 54.853 53.050 0.008 0.000 0.852 27 N CB -0.020 38.469 38.487 0.003 0.000 1.003 27 N HN 0.602 8.982 8.380 0.000 0.000 0.424 28 K N 0.267 120.668 120.400 0.002 0.000 2.025 28 K HA -0.052 4.306 4.320 0.063 0.000 0.207 28 K C 1.960 178.555 176.600 -0.009 0.000 1.049 28 K CA 1.243 57.523 56.287 -0.011 0.000 0.933 28 K CB -0.123 32.373 32.500 -0.006 0.000 0.714 28 K HN 0.324 8.574 8.250 0.000 0.000 0.438 29 E N 0.811 121.028 120.200 0.027 0.000 2.118 29 E HA -0.226 4.162 4.350 0.063 0.000 0.195 29 E C 1.975 178.608 176.600 0.055 0.000 0.992 29 E CA 1.107 57.544 56.400 0.061 0.000 0.804 29 E CB 0.044 29.797 29.700 0.089 0.000 0.741 29 E HN 0.052 8.412 8.360 0.000 0.000 0.458 30 K N 1.267 121.691 120.400 0.041 0.000 2.025 30 K HA -0.067 4.291 4.320 0.063 0.000 0.207 30 K C 1.882 178.491 176.600 0.015 0.000 1.049 30 K CA 1.420 57.732 56.287 0.042 0.000 0.933 30 K CB -0.495 32.025 32.500 0.034 0.000 0.714 30 K HN 0.073 8.323 8.250 0.000 0.000 0.438 31 A N 1.189 124.003 122.820 -0.012 0.000 1.892 31 A HA -0.230 4.128 4.320 0.063 0.000 0.218 31 A C 1.828 179.364 177.584 -0.080 0.000 1.188 31 A CA 2.278 54.292 52.037 -0.040 0.000 0.631 31 A CB -0.932 18.038 19.000 -0.049 0.000 0.822 31 A HN 0.465 8.615 8.150 0.000 0.000 0.447 32 D N -0.981 119.347 120.400 -0.121 0.000 2.084 32 D HA -0.194 4.484 4.640 0.063 0.000 0.194 32 D C 2.096 178.294 176.300 -0.170 0.000 0.990 32 D CA 1.646 55.491 54.000 -0.258 0.000 0.826 32 D CB -0.563 40.016 40.800 -0.368 0.000 0.971 32 D HN 0.709 9.079 8.370 0.000 0.000 0.453 33 Q N 0.358 120.144 119.800 -0.024 0.000 2.112 33 Q HA -0.243 4.135 4.340 0.063 0.000 0.206 33 Q C 2.027 178.040 176.000 0.021 0.000 0.987 33 Q CA 1.561 57.392 55.803 0.046 0.000 0.858 33 Q CB -0.008 28.818 28.738 0.146 0.000 0.905 33 Q HN 0.376 8.646 8.270 0.000 0.000 0.420 34 Q N 0.033 119.840 119.800 0.012 0.000 2.119 34 Q HA -0.163 4.215 4.340 0.063 0.000 0.201 34 Q C 2.047 178.039 176.000 -0.013 0.000 0.972 34 Q CA 1.376 57.184 55.803 0.009 0.000 0.847 34 Q CB -0.055 28.686 28.738 0.006 0.000 0.903 34 Q HN 0.294 8.564 8.270 0.000 0.000 0.433 35 K N 0.802 121.178 120.400 -0.041 0.000 2.026 35 K HA -0.159 4.199 4.320 0.063 0.000 0.208 35 K C 2.077 178.678 176.600 0.002 0.000 1.048 35 K CA 1.190 57.453 56.287 -0.039 0.000 0.929 35 K CB -0.175 32.276 32.500 -0.081 0.000 0.713 35 K HN 0.142 8.392 8.250 0.000 0.000 0.439 36 A N 0.844 123.671 122.820 0.013 0.000 1.873 36 A HA -0.156 4.202 4.320 0.063 0.000 0.218 36 A C 2.291 179.889 177.584 0.024 0.000 1.193 36 A CA 2.006 54.111 52.037 0.114 0.000 0.629 36 A CB -0.916 18.145 19.000 0.101 0.000 0.826 36 A HN 0.195 8.345 8.150 0.000 0.000 0.447 37 V N -0.299 119.609 119.914 -0.010 0.000 2.287 37 V HA -0.263 3.894 4.120 0.063 0.000 0.248 37 V C 2.758 178.828 176.094 -0.040 0.000 1.053 37 V CA 2.564 64.852 62.300 -0.020 0.000 1.027 37 V CB -1.382 30.453 31.823 0.021 0.000 0.646 37 V HN 0.633 8.823 8.190 0.000 0.000 0.447 38 T N -0.323 114.211 114.554 -0.034 0.000 2.699 38 T HA -0.218 4.170 4.350 0.063 0.000 0.268 38 T C 1.635 176.283 174.700 -0.088 0.000 1.036 38 T CA 1.866 63.939 62.100 -0.045 0.000 1.147 38 T CB -0.370 68.478 68.868 -0.032 0.000 0.862 38 T HN 0.501 8.742 8.240 0.000 0.000 0.446 39 D N 0.601 120.919 120.400 -0.136 0.000 2.123 39 D HA 0.080 4.758 4.640 0.063 0.000 0.200 39 D C 2.139 178.212 176.300 -0.379 0.000 0.976 39 D CA 0.566 54.396 54.000 -0.284 0.000 0.831 39 D CB -0.347 40.199 40.800 -0.424 0.000 0.974 39 D HN 0.347 8.717 8.370 0.000 0.000 0.469 40 I N 0.618 120.986 120.570 -0.336 0.000 2.163 40 I HA -0.240 3.968 4.170 0.063 0.000 0.243 40 I C 2.405 178.446 176.117 -0.128 0.000 1.085 40 I CA 0.676 61.834 61.300 -0.236 0.000 1.347 40 I CB -0.154 37.769 38.000 -0.129 0.000 1.044 40 I HN -0.116 8.094 8.210 0.000 0.000 0.408 41 V N 0.973 120.833 119.914 -0.090 0.000 2.295 41 V HA -0.308 3.849 4.120 0.063 0.000 0.246 41 V C 2.707 178.774 176.094 -0.045 0.000 1.049 41 V CA 2.040 64.313 62.300 -0.045 0.000 1.024 41 V CB -1.058 30.748 31.823 -0.028 0.000 0.648 41 V HN 0.509 8.699 8.190 0.000 0.000 0.447 42 A N -0.366 122.411 122.820 -0.071 0.000 1.902 42 A HA -0.153 4.205 4.320 0.063 0.000 0.217 42 A C 2.224 179.772 177.584 -0.059 0.000 1.181 42 A CA 1.820 53.823 52.037 -0.057 0.000 0.623 42 A CB -0.508 18.451 19.000 -0.068 0.000 0.818 42 A HN 0.499 8.649 8.150 0.000 0.000 0.443 43 L N -1.019 120.138 121.223 -0.111 0.000 2.027 43 L HA -0.179 4.199 4.340 0.063 0.000 0.206 43 L C 2.663 179.506 176.870 -0.047 0.000 1.074 43 L CA 1.827 56.604 54.840 -0.106 0.000 0.745 43 L CB -0.460 41.490 42.059 -0.182 0.000 0.898 43 L HN 0.599 8.829 8.230 0.000 0.000 0.433 44 E N 0.211 120.398 120.200 -0.021 0.000 2.110 44 E HA -0.243 4.145 4.350 0.063 0.000 0.193 44 E C 1.924 178.559 176.600 0.058 0.000 0.988 44 E CA 1.327 57.748 56.400 0.034 0.000 0.804 44 E CB 0.111 29.838 29.700 0.045 0.000 0.745 44 E HN 0.389 8.749 8.360 0.000 0.000 0.458 45 N N 0.565 119.287 118.700 0.037 0.000 2.069 45 N HA -0.175 4.603 4.740 0.063 0.000 0.191 45 N C 1.615 177.167 175.510 0.069 0.000 1.031 45 N CA 1.552 54.633 53.050 0.052 0.000 0.852 45 N CB -0.590 37.917 38.487 0.033 0.000 1.018 45 N HN 0.302 8.682 8.380 0.000 0.000 0.423 46 A N 0.889 123.744 122.820 0.058 0.000 1.902 46 A HA -0.051 4.307 4.320 0.063 0.000 0.217 46 A C 2.372 179.977 177.584 0.035 0.000 1.181 46 A CA 0.963 53.052 52.037 0.086 0.000 0.623 46 A CB -0.770 18.273 19.000 0.072 0.000 0.818 46 A HN 0.230 8.380 8.150 0.000 0.000 0.443 47 L N -0.460 120.780 121.223 0.029 0.000 2.046 47 L HA -0.208 4.170 4.340 0.063 0.000 0.208 47 L C 2.118 179.134 176.870 0.243 0.000 1.077 47 L CA 1.514 56.411 54.840 0.094 0.000 0.747 47 L CB -0.695 41.432 42.059 0.113 0.000 0.896 47 L HN 0.282 8.512 8.230 0.000 0.000 0.432 48 D N -0.464 120.076 120.400 0.234 0.000 2.144 48 D HA -0.217 4.461 4.640 0.063 0.000 0.199 48 D C 2.076 178.401 176.300 0.042 0.000 0.984 48 D CA 1.277 55.384 54.000 0.178 0.000 0.834 48 D CB -0.066 40.825 40.800 0.151 0.000 0.955 48 D HN 0.164 8.534 8.370 0.000 0.000 0.465 49 M N -0.767 118.860 119.600 0.044 0.000 2.200 49 M HA -0.093 4.425 4.480 0.063 0.000 0.265 49 M C 1.884 178.120 176.300 -0.108 0.000 1.066 49 M CA 1.079 56.406 55.300 0.045 0.000 1.127 49 M CB -0.516 32.192 32.600 0.179 0.000 1.379 49 M HN 0.090 8.380 8.290 0.000 0.000 0.420 50 Y N 0.248 120.206 120.300 -0.571 0.000 2.145 50 Y HA -0.313 4.276 4.550 0.064 0.000 0.286 50 Y C 2.324 177.992 175.900 -0.387 0.000 1.145 50 Y CA 2.348 59.912 58.100 -0.894 0.000 1.148 50 Y CB -0.201 37.752 38.460 -0.845 0.000 0.981 50 Y HN 0.233 8.513 8.280 0.000 0.000 0.507 51 K N 0.546 120.898 120.400 -0.080 0.000 2.032 51 K HA -0.220 4.138 4.320 0.063 0.000 0.209 51 K C 1.962 178.439 176.600 -0.205 0.000 1.048 51 K CA 1.792 57.924 56.287 -0.260 0.000 0.927 51 K CB -0.887 31.183 32.500 -0.716 0.000 0.712 51 K HN 0.415 8.665 8.250 0.000 0.000 0.441 52 L N 1.008 122.144 121.223 -0.146 0.000 2.012 52 L HA -0.184 4.194 4.340 0.063 0.000 0.210 52 L C 1.417 178.234 176.870 -0.088 0.000 1.073 52 L CA 2.111 56.897 54.840 -0.090 0.000 0.748 52 L CB -0.674 41.361 42.059 -0.040 0.000 0.891 52 L HN 0.253 8.483 8.230 0.000 0.000 0.431 53 D N -0.544 119.793 120.400 -0.105 0.000 2.097 53 D HA -0.107 4.571 4.640 0.063 0.000 0.197 53 D C 1.566 177.783 176.300 -0.139 0.000 0.984 53 D CA 1.320 55.263 54.000 -0.095 0.000 0.826 53 D CB -0.133 40.637 40.800 -0.050 0.000 0.973 53 D HN 0.454 8.824 8.370 0.000 0.000 0.460 54 N N -0.658 117.903 118.700 -0.231 0.000 2.205 54 N HA 0.054 4.832 4.740 0.063 0.000 0.201 54 N C 0.149 175.592 175.510 -0.112 0.000 1.128 54 N CA 0.150 53.073 53.050 -0.212 0.000 0.867 54 N CB 1.303 39.524 38.487 -0.444 0.000 0.996 54 N HN -0.151 8.229 8.380 0.000 0.000 0.503 55 S N -0.771 114.863 115.700 -0.109 0.000 2.608 55 S HA -0.154 4.354 4.470 0.063 0.000 0.256 55 S C 0.161 174.719 174.600 -0.071 0.000 1.270 55 S CA 1.288 59.441 58.200 -0.079 0.000 1.465 55 S CB -1.299 61.875 63.200 -0.043 0.000 1.833 55 S HN 0.405 8.715 8.310 0.000 0.000 0.641 56 V N -2.039 117.853 119.914 -0.037 0.000 3.078 56 V HA 0.863 5.021 4.120 0.063 0.000 0.311 56 V C -0.275 175.877 176.094 0.097 0.000 1.138 56 V CA -1.327 60.986 62.300 0.021 0.000 1.007 56 V CB 1.154 33.038 31.823 0.103 0.000 1.045 56 V HN 0.150 8.340 8.190 0.000 0.000 0.432 57 Y N 1.816 122.221 120.300 0.176 0.000 2.314 57 Y HA 0.524 5.113 4.550 0.065 0.000 0.334 57 Y C -1.965 173.995 175.900 0.100 0.000 1.266 57 Y CA -1.598 56.598 58.100 0.159 0.000 1.391 57 Y CB 0.195 38.747 38.460 0.154 0.000 1.306 57 Y HN 0.494 8.774 8.280 0.000 0.000 0.558 58 P HA 0.005 4.425 4.420 0.000 0.000 0.266 58 P C -0.281 177.139 177.300 0.199 0.000 1.195 58 P CA -0.218 62.840 63.100 -0.069 0.000 0.768 58 P CB 0.224 31.689 31.700 -0.393 0.000 0.838 59 T N -0.714 113.934 114.554 0.157 0.000 2.802 59 T HA 0.029 4.417 4.350 0.063 0.000 0.305 59 T C 1.293 176.120 174.700 0.212 0.000 1.053 59 T CA 0.059 62.251 62.100 0.154 0.000 1.058 59 T CB -0.313 68.615 68.868 0.100 0.000 0.988 59 T HN 0.300 8.540 8.240 0.000 0.000 0.539 60 T N 0.972 115.601 114.554 0.125 0.000 2.720 60 T HA -0.119 4.269 4.350 0.063 0.000 0.268 60 T C 1.527 176.307 174.700 0.135 0.000 1.037 60 T CA 1.659 63.828 62.100 0.115 0.000 1.144 60 T CB -0.543 68.322 68.868 -0.006 0.000 0.864 60 T HN 0.674 8.914 8.240 0.000 0.000 0.444 61 D N 1.084 121.535 120.400 0.086 0.000 2.117 61 D HA -0.067 4.611 4.640 0.063 0.000 0.197 61 D C 2.401 178.737 176.300 0.059 0.000 0.987 61 D CA 1.071 55.108 54.000 0.062 0.000 0.829 61 D CB -0.265 40.563 40.800 0.046 0.000 0.961 61 D HN 0.470 8.840 8.370 0.000 0.000 0.460 62 Q N 0.010 119.847 119.800 0.062 0.000 2.119 62 Q HA 0.110 4.488 4.340 0.063 0.000 0.201 62 Q C 1.286 177.285 176.000 -0.001 0.000 0.972 62 Q CA 0.862 56.682 55.803 0.029 0.000 0.847 62 Q CB -0.028 28.724 28.738 0.023 0.000 0.903 62 Q HN 0.290 8.560 8.270 0.000 0.000 0.433 63 G N 0.244 109.067 108.800 0.039 0.000 2.641 63 G HA2 -0.331 3.666 3.960 0.063 0.000 0.254 63 G HA3 -0.331 3.666 3.960 0.063 0.000 0.254 63 G C 0.313 175.042 174.900 -0.286 0.000 1.315 63 G CA -0.028 45.066 45.100 -0.011 0.000 0.907 63 G HN 0.278 8.568 8.290 0.000 0.000 0.572 64 L N -0.119 120.937 121.223 -0.278 0.000 2.376 64 L HA 0.046 4.424 4.340 0.063 0.000 0.219 64 L C 2.651 179.433 176.870 -0.147 0.000 1.133 64 L CA 1.583 56.244 54.840 -0.298 0.000 0.816 64 L CB -0.326 41.621 42.059 -0.188 0.000 0.933 64 L HN 0.715 8.945 8.230 0.000 0.000 0.449 65 E N 1.116 121.266 120.200 -0.083 0.000 2.209 65 E HA -0.221 4.167 4.350 0.063 0.000 0.196 65 E C 2.141 178.741 176.600 -0.000 0.000 0.993 65 E CA 1.308 57.693 56.400 -0.026 0.000 0.819 65 E CB -0.055 29.638 29.700 -0.011 0.000 0.745 65 E HN 0.382 8.742 8.360 0.000 0.000 0.477 66 A N 0.171 122.962 122.820 -0.049 0.000 2.076 66 A HA -0.143 4.215 4.320 0.063 0.000 0.220 66 A C 2.085 179.786 177.584 0.195 0.000 1.160 66 A CA 1.299 53.342 52.037 0.011 0.000 0.653 66 A CB -0.607 18.278 19.000 -0.191 0.000 0.801 66 A HN 0.364 8.514 8.150 0.000 0.000 0.455 67 L N -0.597 120.679 121.223 0.089 0.000 2.395 67 L HA -0.064 4.314 4.340 0.063 0.000 0.218 67 L C 2.207 179.264 176.870 0.313 0.000 1.130 67 L CA 1.036 56.013 54.840 0.228 0.000 0.826 67 L CB -0.224 41.872 42.059 0.063 0.000 0.941 67 L HN 0.454 8.684 8.230 0.000 0.000 0.451 68 V N -6.121 113.929 119.914 0.227 0.000 3.151 68 V HA 0.228 4.386 4.120 0.063 0.000 0.241 68 V C 0.765 176.979 176.094 0.201 0.000 1.173 68 V CA 0.066 62.477 62.300 0.185 0.000 1.154 68 V CB 0.500 32.379 31.823 0.093 0.000 0.898 68 V HN 0.162 8.352 8.190 0.000 0.000 0.473 69 T N 2.178 116.827 114.554 0.159 0.000 2.809 69 T HA 0.357 4.745 4.350 0.063 0.000 0.284 69 T C -0.456 174.197 174.700 -0.077 0.000 0.992 69 T CA -0.354 61.778 62.100 0.053 0.000 0.957 69 T CB 1.760 70.635 68.868 0.012 0.000 0.942 69 T HN 0.447 8.687 8.240 0.000 0.000 0.439 70 K N 5.287 125.444 120.400 -0.405 0.000 2.405 70 K HA 0.048 4.406 4.320 0.063 0.000 0.276 70 K C -1.932 174.460 176.600 -0.347 0.000 1.099 70 K CA -0.940 54.789 56.287 -0.931 0.000 1.120 70 K CB 0.207 32.112 32.500 -0.990 0.000 0.877 70 K HN 0.265 8.515 8.250 0.000 0.000 0.472 71 P HA 0.116 4.536 4.420 0.000 0.000 0.277 71 P C -0.702 176.579 177.300 -0.032 0.000 1.271 71 P CA -0.448 62.626 63.100 -0.044 0.000 0.795 71 P CB 0.997 32.722 31.700 0.042 0.000 1.101 72 T N -3.803 110.748 114.554 -0.005 0.000 2.888 72 T HA 0.380 4.768 4.350 0.063 0.000 0.288 72 T C 0.138 174.853 174.700 0.024 0.000 1.063 72 T CA -0.856 61.247 62.100 0.005 0.000 1.010 72 T CB 0.330 69.195 68.868 -0.005 0.000 1.214 72 T HN 0.467 8.707 8.240 0.000 0.000 0.533 73 N N 2.662 121.378 118.700 0.026 0.000 2.629 73 N HA -0.090 4.687 4.740 0.063 0.000 0.278 73 N C -2.567 172.969 175.510 0.043 0.000 1.102 73 N CA 0.164 53.231 53.050 0.030 0.000 0.759 73 N CB -0.503 37.997 38.487 0.022 0.000 0.911 73 N HN 0.684 9.064 8.380 0.000 0.000 0.553 74 P HA 0.151 4.571 4.420 0.000 0.000 0.286 74 P C -0.187 177.153 177.300 0.067 0.000 1.269 74 P CA -0.118 63.016 63.100 0.057 0.000 0.787 74 P CB 0.903 32.642 31.700 0.065 0.000 0.920 75 E N 5.047 125.275 120.200 0.047 0.000 2.324 75 E HA 0.147 4.535 4.350 0.063 0.000 0.271 75 E C -1.734 174.901 176.600 0.058 0.000 1.028 75 E CA -1.889 54.535 56.400 0.040 0.000 0.890 75 E CB 0.290 29.998 29.700 0.014 0.000 1.004 75 E HN 0.326 8.686 8.360 0.000 0.000 0.431 76 P HA -0.028 4.392 4.420 0.000 0.000 0.271 76 P C -0.063 177.267 177.300 0.051 0.000 1.218 76 P CA 0.056 63.205 63.100 0.083 0.000 0.780 76 P CB 0.676 32.453 31.700 0.129 0.000 0.901 77 R N 1.653 122.165 120.500 0.020 0.000 2.193 77 R HA -0.016 4.362 4.340 0.063 0.000 0.213 77 R C 0.334 176.644 176.300 0.017 0.000 1.055 77 R CA 0.930 57.038 56.100 0.014 0.000 0.995 77 R CB -0.262 30.038 30.300 0.000 0.000 0.893 77 R HN 0.308 8.578 8.270 0.000 0.000 0.459 78 N N -0.176 118.532 118.700 0.013 0.000 2.604 78 N HA 0.025 4.803 4.740 0.063 0.000 0.284 78 N C -1.831 173.699 175.510 0.034 0.000 1.716 78 N CA -0.602 52.455 53.050 0.011 0.000 0.859 78 N CB 0.081 38.553 38.487 -0.024 0.000 1.403 78 N HN 0.213 8.593 8.380 0.000 0.000 0.501 79 Y N 1.316 121.597 120.300 -0.032 0.000 2.511 79 Y HA 0.206 4.794 4.550 0.063 0.000 0.332 79 Y C 0.836 176.728 175.900 -0.012 0.000 1.177 79 Y CA -0.048 58.065 58.100 0.021 0.000 1.422 79 Y CB 0.501 38.991 38.460 0.050 0.000 1.271 79 Y HN 0.140 8.420 8.280 0.000 0.000 0.550 80 R N 5.074 125.233 120.500 -0.569 0.000 2.347 80 R HA 0.076 4.453 4.340 0.063 0.000 0.304 80 R C -0.312 175.773 176.300 -0.359 0.000 1.072 80 R CA -0.386 55.388 56.100 -0.544 0.000 0.980 80 R CB 0.338 30.030 30.300 -1.014 0.000 0.986 80 R HN 0.810 9.080 8.270 0.000 0.000 0.448 81 E N 2.912 123.024 120.200 -0.147 0.000 2.558 81 E HA -0.035 4.353 4.350 0.063 0.000 0.255 81 E C 0.499 177.038 176.600 -0.101 0.000 0.968 81 E CA 1.293 57.662 56.400 -0.052 0.000 0.939 81 E CB 0.197 29.873 29.700 -0.039 0.000 0.921 81 E HN 0.885 9.245 8.360 0.000 0.000 0.477 82 G N 2.898 111.686 108.800 -0.019 0.000 2.159 82 G HA2 -0.248 3.750 3.960 0.063 0.000 0.256 82 G HA3 -0.248 3.750 3.960 0.063 0.000 0.256 82 G C 0.720 175.577 174.900 -0.071 0.000 0.977 82 G CA 0.172 45.254 45.100 -0.031 0.000 0.652 82 G HN 1.486 9.776 8.290 0.000 0.000 0.531 83 G N -1.295 107.405 108.800 -0.166 0.000 2.645 83 G HA2 -0.057 3.941 3.960 0.063 0.000 0.239 83 G HA3 -0.057 3.941 3.960 0.063 0.000 0.239 83 G C 0.189 174.725 174.900 -0.606 0.000 1.331 83 G CA 0.549 45.480 45.100 -0.282 0.000 0.890 83 G HN 1.097 9.387 8.290 0.000 0.000 0.572 84 Y N -0.719 119.551 120.300 -0.051 0.000 2.426 84 Y HA 0.647 5.234 4.550 0.062 0.000 0.249 84 Y C 1.141 177.031 175.900 -0.016 0.000 1.103 84 Y CA 0.333 58.408 58.100 -0.042 0.000 1.256 84 Y CB 0.873 39.331 38.460 -0.004 0.000 1.208 84 Y HN 0.602 8.882 8.280 0.000 0.000 0.519 85 I N 0.570 121.201 120.570 0.102 0.000 2.752 85 I HA 0.155 4.363 4.170 0.063 0.000 0.295 85 I C 0.553 176.689 176.117 0.031 0.000 1.219 85 I CA -0.744 60.588 61.300 0.052 0.000 1.030 85 I CB 1.726 39.753 38.000 0.045 0.000 1.259 85 I HN 0.060 8.270 8.210 0.000 0.000 0.423 86 K N 5.828 126.236 120.400 0.013 0.000 2.103 86 K HA -0.070 4.288 4.320 0.063 0.000 0.207 86 K C 0.612 177.222 176.600 0.016 0.000 1.048 86 K CA 1.014 57.306 56.287 0.008 0.000 0.930 86 K CB 0.103 32.603 32.500 0.001 0.000 0.716 86 K HN 0.607 8.857 8.250 0.000 0.000 0.444 87 R N -0.158 120.352 120.500 0.017 0.000 2.664 87 R HA 0.234 4.611 4.340 0.063 0.000 0.260 87 R C -1.718 174.592 176.300 0.017 0.000 1.062 87 R CA -0.704 55.407 56.100 0.018 0.000 0.902 87 R CB 0.929 31.236 30.300 0.013 0.000 1.258 87 R HN 0.095 8.365 8.270 0.000 0.000 0.465 88 L N 4.815 126.052 121.223 0.022 0.000 2.313 88 L HA 0.418 4.796 4.340 0.063 0.000 0.282 88 L C -1.708 175.190 176.870 0.048 0.000 1.092 88 L CA -1.833 53.022 54.840 0.026 0.000 0.831 88 L CB 1.048 43.124 42.059 0.028 0.000 1.159 88 L HN 0.539 8.769 8.230 0.000 0.000 0.442 89 P HA 0.208 4.628 4.420 0.000 0.000 0.276 89 P C -0.992 176.439 177.300 0.219 0.000 1.244 89 P CA -0.568 62.600 63.100 0.113 0.000 0.801 89 P CB 1.184 32.938 31.700 0.091 0.000 1.006 90 K N 1.317 121.803 120.400 0.144 0.000 2.098 90 K HA 0.238 4.596 4.320 0.063 0.000 0.258 90 K C 0.227 176.826 176.600 -0.002 0.000 0.973 90 K CA -0.442 55.878 56.287 0.056 0.000 0.898 90 K CB 0.892 33.389 32.500 -0.004 0.000 1.057 90 K HN 0.574 8.824 8.250 0.000 0.000 0.447 91 D N 0.917 121.103 120.400 -0.356 0.000 2.377 91 D HA 0.077 4.755 4.640 0.063 0.000 0.245 91 D C -1.892 174.255 176.300 -0.256 0.000 1.196 91 D CA -1.696 52.013 54.000 -0.484 0.000 0.962 91 D CB 0.164 40.480 40.800 -0.807 0.000 1.127 91 D HN 0.055 8.425 8.370 0.000 0.000 0.471 92 P HA -0.102 4.318 4.420 0.000 0.000 0.218 92 P C 0.399 177.281 177.300 -0.696 0.000 1.146 92 P CA 1.249 63.890 63.100 -0.764 0.000 0.813 92 P CB 0.009 30.823 31.700 -1.478 0.000 0.778 93 W N -1.915 119.329 121.300 -0.093 0.000 3.223 93 W HA 0.448 5.105 4.660 -0.005 0.000 0.389 93 W C 0.913 177.385 176.519 -0.078 0.000 1.118 93 W CA 0.308 57.609 57.345 -0.074 0.000 1.902 93 W CB -0.396 29.022 29.460 -0.071 0.000 1.094 93 W HN 0.118 8.298 8.180 0.000 0.000 0.666 94 G N 1.658 110.482 108.800 0.040 0.000 2.159 94 G HA2 -0.273 3.725 3.960 0.063 0.000 0.256 94 G HA3 -0.273 3.725 3.960 0.063 0.000 0.256 94 G C 0.062 174.960 174.900 -0.004 0.000 0.977 94 G CA -0.141 44.963 45.100 0.007 0.000 0.652 94 G HN 0.174 8.464 8.290 0.000 0.000 0.531 95 N N 0.981 119.672 118.700 -0.014 0.000 2.472 95 N HA 0.433 5.211 4.740 0.063 0.000 0.289 95 N C -0.539 174.888 175.510 -0.137 0.000 1.156 95 N CA -0.601 52.417 53.050 -0.053 0.000 0.940 95 N CB 0.855 39.319 38.487 -0.037 0.000 1.200 95 N HN 0.123 8.503 8.380 0.000 0.000 0.511 96 D N 0.666 121.005 120.400 -0.101 0.000 2.382 96 D HA 0.055 4.733 4.640 0.063 0.000 0.245 96 D C 0.024 176.225 176.300 -0.165 0.000 1.120 96 D CA 0.437 54.384 54.000 -0.088 0.000 0.890 96 D CB 0.417 41.197 40.800 -0.033 0.000 1.201 96 D HN 0.286 8.656 8.370 0.000 0.000 0.433 97 Y N 1.068 121.331 120.300 -0.061 0.000 2.480 97 Y HA -0.008 4.560 4.550 0.031 0.000 0.338 97 Y C 1.395 177.171 175.900 -0.206 0.000 1.220 97 Y CA 0.184 58.213 58.100 -0.118 0.000 1.430 97 Y CB 0.518 38.930 38.460 -0.080 0.000 1.311 97 Y HN 0.047 8.327 8.280 0.000 0.000 0.575 98 Q N 2.267 121.881 119.800 -0.310 0.000 2.227 98 Q HA 0.269 4.647 4.340 0.063 0.000 0.245 98 Q C -1.437 174.357 176.000 -0.342 0.000 0.926 98 Q CA -0.674 54.797 55.803 -0.554 0.000 0.895 98 Q CB 2.080 29.974 28.738 -1.407 0.000 1.230 98 Q HN 0.745 9.015 8.270 0.000 0.000 0.450 99 Y N 1.117 121.284 120.300 -0.223 0.000 2.396 99 Y HA 0.500 5.085 4.550 0.059 0.000 0.332 99 Y C -1.924 174.001 175.900 0.043 0.000 1.034 99 Y CA -0.646 57.428 58.100 -0.043 0.000 1.057 99 Y CB 1.108 39.536 38.460 -0.053 0.000 1.220 99 Y HN 0.556 8.836 8.280 0.000 0.000 0.440 100 L N 5.344 126.282 121.223 -0.474 0.000 2.410 100 L HA 0.665 5.042 4.340 0.063 0.000 0.270 100 L C -0.826 175.648 176.870 -0.660 0.000 0.983 100 L CA -0.843 53.741 54.840 -0.426 0.000 0.822 100 L CB 2.229 44.230 42.059 -0.098 0.000 1.285 100 L HN 0.664 8.894 8.230 0.000 0.000 0.409 101 S N 3.836 119.224 115.700 -0.521 0.000 2.736 101 S HA 0.634 5.142 4.470 0.063 0.000 0.285 101 S C -2.676 171.844 174.600 -0.133 0.000 1.163 101 S CA -0.966 57.027 58.200 -0.345 0.000 1.025 101 S CB 1.540 64.553 63.200 -0.312 0.000 1.030 101 S HN 0.284 8.594 8.310 0.000 0.000 0.486 102 P HA 0.353 4.773 4.420 0.000 0.000 0.272 102 P C 0.411 177.627 177.300 -0.141 0.000 1.223 102 P CA -0.193 62.848 63.100 -0.099 0.000 0.784 102 P CB 0.377 32.051 31.700 -0.042 0.000 0.923 103 G N 0.534 109.244 108.800 -0.150 0.000 2.616 103 G HA2 0.089 4.087 3.960 0.063 0.000 0.268 103 G HA3 0.089 4.087 3.960 0.063 0.000 0.268 103 G C 0.198 175.005 174.900 -0.155 0.000 1.213 103 G CA -0.374 44.633 45.100 -0.154 0.000 0.926 103 G HN 0.392 8.682 8.290 0.000 0.000 0.523 104 D N -0.535 119.737 120.400 -0.213 0.000 2.277 104 D HA 0.015 4.693 4.640 0.063 0.000 0.209 104 D C 1.991 178.111 176.300 -0.299 0.000 0.970 104 D CA 0.785 54.643 54.000 -0.237 0.000 0.874 104 D CB 0.517 41.158 40.800 -0.264 0.000 0.982 104 D HN 0.322 8.692 8.370 0.000 0.000 0.504 105 K N -0.174 119.976 120.400 -0.417 0.000 2.334 105 K HA 0.260 4.618 4.320 0.063 0.000 0.195 105 K C 0.908 177.392 176.600 -0.193 0.000 1.045 105 K CA 0.111 56.120 56.287 -0.464 0.000 1.004 105 K CB 1.378 33.234 32.500 -1.074 0.000 0.837 105 K HN 0.039 8.289 8.250 0.000 0.000 0.510 106 G N -1.615 107.116 108.800 -0.116 0.000 2.663 106 G HA2 0.094 4.091 3.960 0.063 0.000 0.299 106 G HA3 0.094 4.091 3.960 0.063 0.000 0.299 106 G C 0.263 175.139 174.900 -0.040 0.000 1.372 106 G CA -0.501 44.585 45.100 -0.024 0.000 0.781 106 G HN -0.161 8.129 8.290 0.000 0.000 0.491 107 T N 0.154 114.702 114.554 -0.010 0.000 2.665 107 T HA -0.078 4.310 4.350 0.063 0.000 0.268 107 T C 1.190 175.826 174.700 -0.107 0.000 1.035 107 T CA 2.027 64.118 62.100 -0.015 0.000 1.151 107 T CB -0.628 68.274 68.868 0.057 0.000 0.862 107 T HN 0.593 8.833 8.240 0.000 0.000 0.438 108 I N -0.773 119.703 120.570 -0.156 0.000 2.569 108 I HA 0.626 4.834 4.170 0.063 0.000 0.296 108 I C -1.716 174.372 176.117 -0.050 0.000 1.028 108 I CA -1.300 59.857 61.300 -0.238 0.000 1.082 108 I CB 2.146 39.882 38.000 -0.439 0.000 1.264 108 I HN -0.279 7.931 8.210 0.000 0.000 0.429 109 D N 5.262 125.651 120.400 -0.019 0.000 2.233 109 D HA 0.568 5.246 4.640 0.063 0.000 0.240 109 D C -0.676 175.882 176.300 0.430 0.000 1.074 109 D CA -0.144 54.016 54.000 0.268 0.000 0.838 109 D CB 2.472 43.392 40.800 0.200 0.000 1.124 109 D HN 0.347 8.717 8.370 0.000 0.000 0.475 110 V N 3.871 124.110 119.914 0.542 0.000 2.525 110 V HA 0.674 4.832 4.120 0.063 0.000 0.299 110 V C -0.533 175.852 176.094 0.485 0.000 1.034 110 V CA -0.844 61.705 62.300 0.415 0.000 0.863 110 V CB 0.616 32.565 31.823 0.211 0.000 0.999 110 V HN 0.512 8.702 8.190 0.000 0.000 0.423 111 F N 1.190 121.276 119.950 0.227 0.000 2.773 111 F HA 0.814 5.370 4.527 0.049 0.000 0.314 111 F C -0.693 175.274 175.800 0.278 0.000 1.160 111 F CA -0.823 57.284 58.000 0.178 0.000 0.920 111 F CB 1.971 41.102 39.000 0.219 0.000 1.323 111 F HN 0.356 8.656 8.300 0.000 0.000 0.457 112 T N 1.250 116.007 114.554 0.339 0.000 2.885 112 T HA 0.498 4.886 4.350 0.063 0.000 0.285 112 T C 0.085 174.902 174.700 0.196 0.000 1.019 112 T CA -0.737 61.456 62.100 0.155 0.000 1.010 112 T CB 1.313 70.262 68.868 0.135 0.000 1.022 112 T HN 0.784 9.024 8.240 0.000 0.000 0.466 113 L N 3.638 124.915 121.223 0.090 0.000 2.612 113 L HA 0.328 4.706 4.340 0.063 0.000 0.230 113 L C 1.585 178.341 176.870 -0.190 0.000 1.140 113 L CA 0.236 55.105 54.840 0.049 0.000 0.896 113 L CB -1.143 40.948 42.059 0.054 0.000 1.065 113 L HN 1.104 9.334 8.230 0.000 0.000 0.447 114 G N -0.010 108.549 108.800 -0.403 0.000 2.741 114 G HA2 -0.288 3.710 3.960 0.063 0.000 0.222 114 G HA3 -0.288 3.710 3.960 0.063 0.000 0.222 114 G C 0.705 174.728 174.900 -1.462 0.000 1.364 114 G CA -0.150 44.345 45.100 -1.008 0.000 0.866 114 G HN 0.194 8.484 8.290 0.000 0.000 0.555 115 A N -0.632 121.195 122.820 -1.654 0.000 2.019 115 A HA 0.082 4.440 4.320 0.063 0.000 0.219 115 A C 2.013 179.240 177.584 -0.595 0.000 1.164 115 A CA 2.485 53.685 52.037 -1.394 0.000 0.644 115 A CB -0.458 18.113 19.000 -0.715 0.000 0.805 115 A HN 1.390 9.540 8.150 0.000 0.000 0.449 116 D N -1.616 118.535 120.400 -0.413 0.000 2.355 116 D HA 0.179 4.857 4.640 0.063 0.000 0.218 116 D C 1.224 177.419 176.300 -0.174 0.000 1.004 116 D CA 0.818 54.687 54.000 -0.219 0.000 0.880 116 D CB -0.935 39.776 40.800 -0.148 0.000 0.911 116 D HN 0.719 9.089 8.370 0.000 0.000 0.528 117 G N 0.132 108.800 108.800 -0.220 0.000 2.258 117 G HA2 -0.314 3.684 3.960 0.063 0.000 0.274 117 G HA3 -0.314 3.684 3.960 0.063 0.000 0.274 117 G C -0.103 174.757 174.900 -0.066 0.000 1.021 117 G CA 0.499 45.522 45.100 -0.129 0.000 0.798 117 G HN 0.517 8.807 8.290 0.000 0.000 0.507 118 Q N -0.869 118.893 119.800 -0.063 0.000 2.389 118 Q HA 0.350 4.728 4.340 0.063 0.000 0.277 118 Q C -0.345 175.657 176.000 0.003 0.000 1.082 118 Q CA -0.894 54.896 55.803 -0.021 0.000 0.810 118 Q CB 1.785 30.503 28.738 -0.033 0.000 1.374 118 Q HN 0.433 8.703 8.270 0.000 0.000 0.422 119 E N 0.616 120.833 120.200 0.028 0.000 2.414 119 E HA 0.259 4.646 4.350 0.063 0.000 0.263 119 E C 0.286 176.893 176.600 0.011 0.000 1.000 119 E CA 1.051 57.470 56.400 0.031 0.000 0.914 119 E CB 0.510 30.219 29.700 0.014 0.000 0.948 119 E HN 0.815 9.175 8.360 0.000 0.000 0.444 120 G N 1.507 110.321 108.800 0.022 0.000 2.725 120 G HA2 0.169 4.167 3.960 0.063 0.000 0.220 120 G HA3 0.169 4.167 3.960 0.063 0.000 0.220 120 G C 0.076 174.982 174.900 0.010 0.000 1.357 120 G CA -0.461 44.651 45.100 0.020 0.000 0.866 120 G HN 1.138 9.428 8.290 0.000 0.000 0.548 121 G N -1.368 107.439 108.800 0.011 0.000 2.539 121 G HA2 0.481 4.479 3.960 0.063 0.000 0.686 121 G HA3 0.481 4.479 3.960 0.063 0.000 0.686 121 G C -0.616 174.298 174.900 0.023 0.000 1.258 121 G CA 0.519 45.619 45.100 -0.000 0.000 0.846 121 G HN 1.126 9.416 8.290 0.000 0.000 0.647 122 E N -0.457 119.755 120.200 0.019 0.000 2.303 122 E HA 0.712 5.099 4.350 0.063 0.000 0.254 122 E C 1.164 177.789 176.600 0.041 0.000 0.979 122 E CA -0.131 56.294 56.400 0.041 0.000 0.843 122 E CB 1.688 31.407 29.700 0.033 0.000 1.245 122 E HN 2.013 10.373 8.360 0.000 0.000 0.413 123 G N 0.283 109.123 108.800 0.067 0.000 2.611 123 G HA2 -0.432 3.566 3.960 0.063 0.000 0.301 123 G HA3 -0.432 3.566 3.960 0.063 0.000 0.301 123 G C 0.956 175.912 174.900 0.093 0.000 1.233 123 G CA 0.706 45.852 45.100 0.077 0.000 0.993 123 G HN 0.556 8.846 8.290 0.000 0.000 0.553 124 T N 0.991 115.592 114.554 0.079 0.000 2.977 124 T HA 0.108 4.496 4.350 0.063 0.000 0.271 124 T C 2.252 176.895 174.700 -0.095 0.000 1.105 124 T CA 2.135 64.290 62.100 0.092 0.000 1.116 124 T CB -0.814 68.134 68.868 0.134 0.000 0.878 124 T HN 1.497 9.737 8.240 0.000 0.000 0.509 125 G N 0.111 108.846 108.800 -0.108 0.000 2.985 125 G HA2 0.446 4.444 3.960 0.063 0.000 0.209 125 G HA3 0.446 4.444 3.960 0.063 0.000 0.209 125 G C 0.522 175.340 174.900 -0.137 0.000 1.165 125 G CA 0.293 45.278 45.100 -0.192 0.000 0.776 125 G HN 0.695 8.985 8.290 0.000 0.000 0.541 126 A N 0.811 123.606 122.820 -0.042 0.000 2.498 126 A HA 0.396 4.754 4.320 0.063 0.000 0.239 126 A C -0.360 177.199 177.584 -0.042 0.000 1.068 126 A CA -0.244 51.814 52.037 0.036 0.000 0.766 126 A CB 0.321 19.444 19.000 0.205 0.000 1.003 126 A HN 0.185 8.335 8.150 0.000 0.000 0.497 127 D N 1.296 121.709 120.400 0.022 0.000 2.348 127 D HA 0.389 5.066 4.640 0.063 0.000 0.253 127 D C -0.214 176.003 176.300 -0.138 0.000 1.161 127 D CA 0.735 54.747 54.000 0.020 0.000 0.876 127 D CB 0.745 41.647 40.800 0.170 0.000 1.160 127 D HN 0.375 8.745 8.370 0.000 0.000 0.459 128 I N 1.675 122.086 120.570 -0.266 0.000 2.389 128 I HA 0.531 4.738 4.170 0.063 0.000 0.288 128 I C 0.821 176.694 176.117 -0.407 0.000 0.999 128 I CA -0.525 60.456 61.300 -0.531 0.000 1.129 128 I CB 1.901 39.512 38.000 -0.649 0.000 1.288 128 I HN 0.263 8.473 8.210 0.000 0.000 0.444 129 G N 3.466 111.779 108.800 -0.812 0.000 2.798 129 G HA2 0.196 4.194 3.960 0.063 0.000 0.286 129 G HA3 0.196 4.194 3.960 0.063 0.000 0.286 129 G C 0.455 174.963 174.900 -0.652 0.000 1.389 129 G CA -0.578 43.951 45.100 -0.951 0.000 0.894 129 G HN 0.570 8.860 8.290 0.000 0.000 0.488 130 N N -0.936 117.622 118.700 -0.237 0.000 2.223 130 N HA -0.142 4.636 4.740 0.063 0.000 0.185 130 N C 1.862 177.367 175.510 -0.007 0.000 1.016 130 N CA 2.201 55.225 53.050 -0.043 0.000 0.863 130 N CB -0.624 37.920 38.487 0.095 0.000 0.983 130 N HN 0.806 9.186 8.380 0.000 0.000 0.429 131 W N 2.015 123.346 121.300 0.052 0.000 2.465 131 W HA 0.101 4.826 4.660 0.108 0.000 0.268 131 W C 0.531 177.085 176.519 0.059 0.000 1.242 131 W CA 0.763 58.128 57.345 0.034 0.000 1.248 131 W CB -0.685 28.772 29.460 -0.005 0.000 1.118 131 W HN 0.163 8.343 8.180 0.000 0.000 0.587 132 N N 0.282 118.710 118.700 -0.453 0.000 2.241 132 N HA -0.020 4.758 4.740 0.063 0.000 0.238 132 N C 0.843 176.357 175.510 0.008 0.000 1.244 132 N CA -0.228 52.733 53.050 -0.149 0.000 0.880 132 N CB -0.940 37.481 38.487 -0.111 0.000 1.179 132 N HN 0.110 8.490 8.380 0.000 0.000 0.513 133 I N 1.001 121.551 120.570 -0.033 0.000 2.399 133 I HA -0.246 3.962 4.170 0.063 0.000 0.254 133 I C 2.242 178.419 176.117 0.099 0.000 1.146 133 I CA 1.195 62.535 61.300 0.067 0.000 1.412 133 I CB -0.787 37.218 38.000 0.009 0.000 1.076 133 I HN 0.454 8.664 8.210 0.000 0.000 0.432 134 Q N 0.589 120.416 119.800 0.045 0.000 2.170 134 Q HA -0.220 4.158 4.340 0.063 0.000 0.203 134 Q C 1.307 177.283 176.000 -0.040 0.000 0.976 134 Q CA 1.451 57.262 55.803 0.013 0.000 0.858 134 Q CB 0.127 28.870 28.738 0.009 0.000 0.907 134 Q HN 0.476 8.746 8.270 0.000 0.000 0.433 135 D N -0.859 119.483 120.400 -0.097 0.000 2.347 135 D HA -0.077 4.601 4.640 0.063 0.000 0.215 135 D C 0.369 176.293 176.300 -0.627 0.000 0.976 135 D CA 0.787 54.562 54.000 -0.375 0.000 0.884 135 D CB 0.168 40.642 40.800 -0.544 0.000 0.915 135 D HN 0.318 8.688 8.370 0.000 0.000 0.526 136 F N 0.272 120.209 119.950 -0.022 0.000 2.746 136 F HA 0.215 4.785 4.527 0.073 0.000 0.320 136 F C 1.309 177.104 175.800 -0.008 0.000 1.097 136 F CA -0.525 57.469 58.000 -0.010 0.000 1.195 136 F CB 0.245 39.239 39.000 -0.011 0.000 1.056 136 F HN -0.328 7.972 8.300 0.000 0.000 0.562 137 Q N 0.000 119.865 119.800 0.109 0.000 2.315 137 Q HA 0.000 4.378 4.340 0.063 0.000 0.214 137 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 137 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 137 Q HN 0.000 8.270 8.270 0.000 0.000 0.481