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 2hga_1_A DATA FIRST_RESID 23 DATA SEQUENCE QPDGVQIDSV VPGSPASKVL TPGLVIESIN GMPTSNLTTY SAALKTISVG DATA SEQUENCE EVINITTDQG TFHLKTGRNP NNSSRAYMGI RTSNHLRVRD SVASVLGDTL DATA SEQUENCE PFA 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 23 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 23 Q C 0.000 176.000 176.000 0.000 0.000 1.003 23 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 23 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 24 P HA 0.135 4.556 4.420 0.003 0.000 0.276 24 P C -1.550 175.750 177.300 0.001 0.000 1.243 24 P CA 0.218 63.320 63.100 0.004 0.000 0.768 24 P CB 0.617 32.323 31.700 0.009 0.000 0.856 25 D N 1.576 121.974 120.400 -0.003 0.000 2.740 25 D HA 0.112 4.750 4.640 -0.004 0.000 0.305 25 D C -1.229 175.067 176.300 -0.007 0.000 1.583 25 D CA -0.502 53.493 54.000 -0.008 0.000 0.790 25 D CB 0.377 41.165 40.800 -0.020 0.000 1.187 25 D HN -0.052 8.316 8.370 -0.002 0.000 0.447 26 G N -0.754 108.046 108.800 0.001 0.000 2.592 26 G HA2 -0.234 3.948 3.960 0.015 0.000 0.685 26 G HA3 -0.234 3.727 3.960 0.002 0.000 0.685 26 G C -2.355 172.539 174.900 -0.010 0.000 1.278 26 G CA -0.328 44.774 45.100 0.003 0.000 0.822 26 G HN -0.213 7.988 8.290 0.004 0.091 0.652 27 V N -4.140 115.760 119.914 -0.024 0.000 2.394 27 V HA 0.281 4.455 4.120 -0.083 -0.104 0.282 27 V C -2.047 174.009 176.094 -0.063 0.000 1.031 27 V CA -2.247 59.999 62.300 -0.089 0.000 0.881 27 V CB 1.165 32.848 31.823 -0.233 0.000 0.982 27 V HN -0.244 7.946 8.190 0.000 0.000 0.451 28 Q N 6.327 126.097 119.800 -0.050 0.000 2.306 28 Q HA 0.551 4.971 4.340 -0.004 -0.082 0.265 28 Q C -1.183 174.788 176.000 -0.049 0.000 1.022 28 Q CA -2.300 53.495 55.803 -0.013 0.000 0.853 28 Q CB 4.614 33.389 28.738 0.061 0.000 1.327 28 Q HN 0.979 9.093 8.270 -0.056 0.122 0.449 29 I N 5.926 126.478 120.570 -0.030 0.000 2.379 29 I HA -0.069 4.065 4.170 -0.061 0.000 0.290 29 I C -0.373 175.720 176.117 -0.040 0.000 1.063 29 I CA 1.185 62.460 61.300 -0.041 0.000 1.351 29 I CB -0.649 37.334 38.000 -0.027 0.000 1.410 29 I HN 0.911 9.008 8.210 -0.008 0.108 0.505 30 D N 9.920 130.286 120.400 -0.057 0.000 2.113 30 D HA -0.084 4.516 4.640 -0.068 0.000 0.206 30 D C -0.276 175.997 176.300 -0.045 0.000 0.979 30 D CA 2.111 56.074 54.000 -0.062 0.000 0.862 30 D CB 1.191 41.945 40.800 -0.076 0.000 1.013 30 D HN 0.842 9.070 8.370 -0.066 0.103 0.455 31 S N -3.425 112.252 115.700 -0.038 0.000 2.570 31 S HA 0.171 4.624 4.470 -0.028 0.000 0.270 31 S C -2.330 172.258 174.600 -0.020 0.000 1.149 31 S CA -1.070 57.113 58.200 -0.027 0.000 0.837 31 S CB 2.607 65.792 63.200 -0.024 0.000 1.124 31 S HN -0.566 7.720 8.310 -0.040 0.000 0.465 32 V N 1.880 121.783 119.914 -0.017 0.000 2.350 32 V HA 0.152 4.269 4.120 -0.006 0.000 0.285 32 V C -0.567 175.525 176.094 -0.004 0.000 1.014 32 V CA -0.652 61.641 62.300 -0.012 0.000 0.831 32 V CB 0.513 32.322 31.823 -0.023 0.000 1.000 32 V HN 0.335 8.513 8.190 -0.019 0.000 0.433 33 V N 4.292 124.210 119.914 0.007 0.000 2.732 33 V HA 0.732 4.854 4.120 0.004 0.000 0.310 33 V C -1.824 174.278 176.094 0.014 0.000 1.053 33 V CA -4.048 58.258 62.300 0.010 0.000 0.957 33 V CB 1.339 33.173 31.823 0.017 0.000 1.018 33 V HN 0.113 8.312 8.190 0.015 0.000 0.452 34 P HA -0.082 4.342 4.420 0.007 0.000 0.269 34 P C 0.413 177.721 177.300 0.014 0.000 1.215 34 P CA 0.407 63.512 63.100 0.009 0.000 0.780 34 P CB 0.320 32.022 31.700 0.004 0.000 0.898 35 G N 1.552 110.360 108.800 0.014 0.000 2.184 35 G HA2 -0.173 3.792 3.960 0.008 0.000 0.206 35 G HA3 -0.173 3.795 3.960 0.014 0.000 0.206 35 G C -1.088 173.831 174.900 0.031 0.000 0.995 35 G CA -0.210 44.900 45.100 0.016 0.000 0.651 35 G HN 0.291 8.588 8.290 0.011 0.000 0.511 36 S N 0.371 116.092 115.700 0.034 0.000 2.542 36 S HA 0.667 5.172 4.470 0.058 0.000 0.293 36 S C -1.331 173.286 174.600 0.029 0.000 1.089 36 S CA -2.681 55.546 58.200 0.045 0.000 0.961 36 S CB 2.428 65.661 63.200 0.054 0.000 1.062 36 S HN -0.873 7.398 8.310 0.025 0.055 0.483 37 P HA -0.057 4.374 4.420 0.019 0.000 0.223 37 P C -0.313 176.995 177.300 0.013 0.000 1.151 37 P CA 1.703 64.817 63.100 0.023 0.000 0.787 37 P CB -0.026 31.693 31.700 0.031 0.000 0.788 38 A N -3.855 118.971 122.820 0.011 0.000 2.206 38 A HA -0.138 4.168 4.320 -0.023 0.000 0.211 38 A C 1.452 179.018 177.584 -0.030 0.000 1.158 38 A CA 1.226 53.255 52.037 -0.013 0.000 0.761 38 A CB -0.904 18.093 19.000 -0.007 0.000 0.801 38 A HN 0.464 8.584 8.150 0.023 0.044 0.473 39 S N -1.415 114.277 115.700 -0.013 0.000 2.402 39 S HA -0.276 4.183 4.470 -0.018 0.000 0.233 39 S C 0.591 175.172 174.600 -0.030 0.000 1.030 39 S CA 2.901 61.091 58.200 -0.017 0.000 1.003 39 S CB -0.010 63.187 63.200 -0.005 0.000 0.813 39 S HN -0.545 7.577 8.310 -0.001 0.188 0.477 40 K N -2.246 118.135 120.400 -0.032 0.000 2.592 40 K HA 0.168 4.462 4.320 -0.044 0.000 0.203 40 K C -1.099 175.467 176.600 -0.057 0.000 1.070 40 K CA -0.402 55.862 56.287 -0.038 0.000 1.062 40 K CB 0.144 32.633 32.500 -0.018 0.000 0.814 40 K HN -0.801 7.408 8.250 -0.025 0.026 0.502 41 V N -0.200 119.662 119.914 -0.087 0.000 2.627 41 V HA -0.080 3.987 4.120 -0.088 0.000 0.239 41 V C -0.047 175.851 176.094 -0.326 0.000 1.077 41 V CA 1.833 64.053 62.300 -0.133 0.000 1.103 41 V CB 1.162 32.938 31.823 -0.078 0.000 0.802 41 V HN -0.239 7.772 8.190 -0.080 0.131 0.482 42 L N -5.426 115.606 121.223 -0.319 0.000 2.341 42 L HA 0.404 4.279 4.340 -0.776 0.000 0.267 42 L C -1.100 175.619 176.870 -0.252 0.000 1.022 42 L CA -1.270 53.300 54.840 -0.451 0.000 0.844 42 L CB 0.496 42.333 42.059 -0.370 0.000 1.436 42 L HN -0.686 7.423 8.230 -0.200 0.000 0.483 43 T N -1.523 112.904 114.554 -0.213 0.000 2.829 43 T HA 0.335 4.628 4.350 -0.095 0.000 0.280 43 T C -2.045 172.613 174.700 -0.070 0.000 0.999 43 T CA -2.573 59.461 62.100 -0.109 0.000 0.983 43 T CB 0.383 69.206 68.868 -0.076 0.000 0.968 43 T HN -0.083 8.001 8.240 -0.259 0.000 0.446 44 P HA -0.219 4.180 4.420 -0.035 0.000 0.268 44 P C 0.362 177.650 177.300 -0.020 0.000 1.205 44 P CA 0.496 63.576 63.100 -0.033 0.000 0.771 44 P CB -0.011 31.672 31.700 -0.029 0.000 0.858 45 G N 1.985 110.778 108.800 -0.013 0.000 2.194 45 G HA2 -0.398 3.609 3.960 0.008 0.000 0.236 45 G HA3 -0.398 3.565 3.960 0.006 0.000 0.236 45 G C -0.795 174.115 174.900 0.017 0.000 0.987 45 G CA -0.138 44.965 45.100 0.005 0.000 0.635 45 G HN 0.219 8.390 8.290 -0.019 0.108 0.520 46 L N -0.607 120.622 121.223 0.010 0.000 2.456 46 L HA 0.198 4.559 4.340 0.036 0.000 0.257 46 L C -0.857 176.032 176.870 0.031 0.000 1.162 46 L CA -0.682 54.175 54.840 0.028 0.000 0.808 46 L CB 1.107 43.185 42.059 0.032 0.000 1.136 46 L HN -0.861 7.300 8.230 -0.005 0.066 0.466 47 V N -0.337 119.603 119.914 0.042 0.000 2.417 47 V HA 0.120 4.255 4.120 0.027 0.000 0.291 47 V C -0.834 175.288 176.094 0.046 0.000 1.024 47 V CA -0.889 61.432 62.300 0.035 0.000 0.861 47 V CB 1.265 33.105 31.823 0.027 0.000 0.985 47 V HN 0.109 8.330 8.190 0.051 0.000 0.436 48 I N 7.927 128.522 120.570 0.041 0.000 2.363 48 I HA -0.122 4.096 4.170 0.079 0.000 0.292 48 I C -0.512 175.638 176.117 0.055 0.000 1.075 48 I CA 0.688 62.026 61.300 0.063 0.000 1.333 48 I CB -0.862 37.188 38.000 0.083 0.000 1.415 48 I HN 0.675 8.898 8.210 0.022 0.000 0.502 49 E N 8.090 128.320 120.200 0.051 0.000 2.060 49 E HA -0.094 4.275 4.350 0.031 0.000 0.189 49 E C -0.020 176.605 176.600 0.041 0.000 0.974 49 E CA 2.093 58.514 56.400 0.036 0.000 0.808 49 E CB 1.336 31.050 29.700 0.023 0.000 0.768 49 E HN 0.337 8.731 8.360 0.056 0.000 0.453 50 S N -5.247 110.481 115.700 0.047 0.000 2.552 50 S HA 0.315 4.903 4.470 0.054 -0.086 0.272 50 S C -2.118 172.511 174.600 0.048 0.000 1.150 50 S CA -0.597 57.630 58.200 0.045 0.000 0.849 50 S CB 2.566 65.781 63.200 0.026 0.000 1.113 50 S HN -0.423 7.916 8.310 0.049 0.000 0.458 51 I N -1.216 119.380 120.570 0.044 0.000 3.062 51 I HA 0.617 4.978 4.170 0.045 -0.163 0.316 51 I C 0.662 176.794 176.117 0.025 0.000 1.041 51 I CA -2.169 59.152 61.300 0.035 0.000 1.069 51 I CB 2.488 40.498 38.000 0.017 0.000 1.300 51 I HN 0.761 8.893 8.210 0.042 0.104 0.518 52 N N 3.395 122.111 118.700 0.027 0.000 2.411 52 N HA -0.284 4.474 4.740 0.029 0.000 0.282 52 N C 0.668 176.187 175.510 0.015 0.000 1.322 52 N CA 0.851 53.918 53.050 0.028 0.000 0.943 52 N CB -1.572 36.939 38.487 0.040 0.000 1.266 52 N HN 0.099 8.499 8.380 0.032 0.000 0.486 53 G N 1.421 110.229 108.800 0.014 0.000 2.189 53 G HA2 -0.456 3.509 3.960 0.009 0.000 0.267 53 G HA3 -0.456 3.508 3.960 0.007 0.000 0.267 53 G C -1.042 173.862 174.900 0.006 0.000 0.975 53 G CA 0.259 45.364 45.100 0.009 0.000 0.644 53 G HN 0.282 8.581 8.290 0.015 0.000 0.537 54 M N 0.259 119.864 119.600 0.008 0.000 2.031 54 M HA 0.298 4.782 4.480 0.006 0.000 0.273 54 M C -3.009 173.301 176.300 0.018 0.000 0.904 54 M CA -2.685 52.618 55.300 0.006 0.000 0.963 54 M CB 2.422 35.018 32.600 -0.007 0.000 1.707 54 M HN -0.344 7.749 8.290 0.011 0.204 0.427 55 P HA 0.145 4.586 4.420 0.035 0.000 0.276 55 P C -1.045 176.282 177.300 0.046 0.000 1.235 55 P CA -0.637 62.482 63.100 0.032 0.000 0.772 55 P CB 0.135 31.849 31.700 0.023 0.000 0.871 56 T N 2.321 116.916 114.554 0.069 0.000 3.254 56 T HA 0.284 4.691 4.350 0.094 0.000 0.385 56 T C 0.359 175.102 174.700 0.072 0.000 1.528 56 T CA -1.496 60.665 62.100 0.101 0.000 1.212 56 T CB -0.234 68.754 68.868 0.199 0.000 1.145 56 T HN -0.098 8.182 8.240 0.067 0.000 0.631 57 S N 4.418 120.148 115.700 0.049 0.000 2.524 57 S HA 0.102 4.635 4.470 0.026 -0.048 0.216 57 S C -0.373 174.243 174.600 0.027 0.000 0.987 57 S CA 1.569 59.787 58.200 0.030 0.000 0.909 57 S CB 0.911 64.124 63.200 0.021 0.000 0.781 57 S HN 0.110 8.449 8.310 0.047 0.000 0.521 58 N N -0.071 118.654 118.700 0.042 0.000 2.577 58 N HA 0.263 5.015 4.740 0.021 0.000 0.285 58 N C -0.173 175.368 175.510 0.053 0.000 1.309 58 N CA -0.957 52.114 53.050 0.035 0.000 0.798 58 N CB 1.949 40.456 38.487 0.034 0.000 1.463 58 N HN -0.589 7.774 8.380 0.059 0.053 0.518 59 L N -0.583 120.662 121.223 0.038 0.000 2.131 59 L HA -0.109 4.248 4.340 0.028 0.000 0.206 59 L C 1.383 178.314 176.870 0.101 0.000 1.087 59 L CA 3.347 58.215 54.840 0.047 0.000 0.767 59 L CB -0.351 41.715 42.059 0.012 0.000 0.917 59 L HN 0.418 8.664 8.230 0.025 0.000 0.441 60 T N -0.789 113.806 114.554 0.068 0.000 2.777 60 T HA -0.175 4.211 4.350 0.060 0.000 0.266 60 T C 1.300 176.040 174.700 0.066 0.000 1.040 60 T CA 4.419 66.554 62.100 0.060 0.000 1.141 60 T CB -0.891 67.999 68.868 0.036 0.000 0.868 60 T HN -0.068 8.202 8.240 0.049 0.000 0.444 61 T N 1.821 116.417 114.554 0.070 0.000 2.867 61 T HA -0.265 4.105 4.350 0.033 0.000 0.268 61 T C 1.419 176.165 174.700 0.076 0.000 1.057 61 T CA 3.832 65.967 62.100 0.058 0.000 1.136 61 T CB -0.913 67.987 68.868 0.053 0.000 0.874 61 T HN 0.118 8.398 8.240 0.067 0.000 0.466 62 Y N 3.605 123.901 120.300 -0.007 0.000 2.181 62 Y HA -0.469 4.076 4.550 -0.008 0.000 0.288 62 Y C 1.357 177.247 175.900 -0.018 0.000 1.146 62 Y CA 3.959 62.052 58.100 -0.012 0.000 1.164 62 Y CB -0.253 38.198 38.460 -0.015 0.000 0.982 62 Y HN -0.753 7.650 8.280 0.223 0.011 0.515 63 S N -0.359 115.385 115.700 0.073 0.000 2.368 63 S HA -0.500 3.924 4.470 -0.076 0.000 0.224 63 S C 1.429 175.991 174.600 -0.064 0.000 1.029 63 S CA 3.852 62.044 58.200 -0.013 0.000 0.988 63 S CB -0.270 62.961 63.200 0.052 0.000 0.838 63 S HN -0.335 7.999 8.310 0.177 0.082 0.462 64 A N 0.384 123.185 122.820 -0.031 0.000 1.972 64 A HA -0.197 4.107 4.320 -0.026 0.000 0.219 64 A C 1.244 178.793 177.584 -0.060 0.000 1.169 64 A CA 2.681 54.699 52.037 -0.032 0.000 0.635 64 A CB -0.713 18.281 19.000 -0.010 0.000 0.810 64 A HN 0.200 8.173 8.150 0.002 0.178 0.446 65 A N -2.709 120.054 122.820 -0.095 0.000 1.872 65 A HA -0.145 4.130 4.320 -0.075 0.000 0.214 65 A C 1.878 179.369 177.584 -0.155 0.000 1.187 65 A CA 2.195 54.162 52.037 -0.117 0.000 0.614 65 A CB 0.013 18.932 19.000 -0.135 0.000 0.826 65 A HN -0.501 7.578 8.150 -0.096 0.013 0.442 66 L N -1.880 119.195 121.223 -0.245 0.000 2.083 66 L HA -0.329 3.866 4.340 -0.241 0.000 0.209 66 L C 2.858 179.654 176.870 -0.123 0.000 1.083 66 L CA 3.062 57.758 54.840 -0.240 0.000 0.752 66 L CB -0.898 40.957 42.059 -0.340 0.000 0.899 66 L HN -0.042 7.934 8.230 -0.302 0.073 0.433 67 K N -2.876 117.470 120.400 -0.090 0.000 2.442 67 K HA -0.254 4.043 4.320 -0.038 0.000 0.198 67 K C 1.156 177.734 176.600 -0.036 0.000 1.042 67 K CA 3.232 59.491 56.287 -0.048 0.000 0.958 67 K CB -0.150 32.331 32.500 -0.032 0.000 0.766 67 K HN 0.259 8.432 8.250 -0.100 0.017 0.474 68 T N -4.269 110.258 114.554 -0.045 0.000 3.044 68 T HA 0.036 4.373 4.350 -0.022 0.000 0.250 68 T C -0.307 174.376 174.700 -0.029 0.000 1.081 68 T CA 0.103 62.185 62.100 -0.031 0.000 1.040 68 T CB 0.358 69.209 68.868 -0.029 0.000 0.962 68 T HN -0.431 7.597 8.240 -0.063 0.174 0.506 69 I N 2.069 122.615 120.570 -0.040 0.000 2.472 69 I HA 0.290 4.594 4.170 -0.022 -0.148 0.290 69 I C 0.034 176.142 176.117 -0.015 0.000 1.016 69 I CA -2.112 59.169 61.300 -0.030 0.000 1.348 69 I CB -0.294 37.678 38.000 -0.046 0.000 1.417 69 I HN -0.607 7.398 8.210 -0.056 0.172 0.521 70 S N 4.232 119.930 115.700 -0.004 0.000 2.745 70 S HA 0.308 4.783 4.470 0.007 0.000 0.292 70 S C -0.895 173.713 174.600 0.014 0.000 1.133 70 S CA -1.337 56.866 58.200 0.005 0.000 0.998 70 S CB 2.081 65.284 63.200 0.004 0.000 1.087 70 S HN 0.728 9.460 8.310 -0.005 -0.425 0.551 71 V N 1.836 121.763 119.914 0.021 0.000 2.427 71 V HA -0.335 3.807 4.120 0.036 0.000 0.268 71 V C 1.224 177.331 176.094 0.021 0.000 1.046 71 V CA 1.492 63.809 62.300 0.028 0.000 0.970 71 V CB -0.729 31.113 31.823 0.030 0.000 1.001 71 V HN 0.310 8.511 8.190 0.018 0.000 0.476 72 G N 7.443 116.257 108.800 0.023 0.000 2.179 72 G HA2 -0.407 3.566 3.960 0.020 0.000 0.220 72 G HA3 -0.407 3.562 3.960 0.014 0.000 0.220 72 G C -1.366 173.543 174.900 0.015 0.000 0.990 72 G CA -0.479 44.631 45.100 0.018 0.000 0.646 72 G HN 0.619 8.926 8.290 0.029 0.000 0.517 73 E N 0.552 120.761 120.200 0.015 0.000 2.313 73 E HA 0.142 4.497 4.350 0.007 0.000 0.272 73 E C -1.509 175.102 176.600 0.018 0.000 1.038 73 E CA -1.005 55.401 56.400 0.011 0.000 0.863 73 E CB 2.026 31.730 29.700 0.006 0.000 1.060 73 E HN -0.655 7.648 8.360 0.016 0.067 0.402 74 V N 3.648 123.573 119.914 0.018 0.000 2.384 74 V HA 0.618 4.965 4.120 0.047 -0.199 0.287 74 V C 0.071 176.194 176.094 0.048 0.000 1.020 74 V CA -0.896 61.425 62.300 0.036 0.000 0.850 74 V CB 0.984 32.821 31.823 0.023 0.000 0.987 74 V HN 0.221 8.416 8.190 0.009 0.000 0.436 75 I N 3.204 123.817 120.570 0.071 0.000 2.863 75 I HA 0.626 4.834 4.170 0.064 0.000 0.311 75 I C -2.182 174.018 176.117 0.140 0.000 1.026 75 I CA -2.224 59.122 61.300 0.077 0.000 1.077 75 I CB 3.637 41.660 38.000 0.038 0.000 1.262 75 I HN 0.987 9.144 8.210 0.074 0.098 0.461 76 N N 1.959 120.735 118.700 0.127 0.000 2.469 76 N HA 0.338 5.303 4.740 0.179 -0.118 0.253 76 N C -0.886 174.660 175.510 0.060 0.000 0.970 76 N CA -0.528 52.601 53.050 0.133 0.000 0.940 76 N CB 1.342 39.915 38.487 0.143 0.000 1.128 76 N HN 0.121 8.719 8.380 0.088 -0.166 0.503 77 I N 8.231 128.830 120.570 0.050 0.000 2.382 77 I HA 0.295 4.685 4.170 0.060 -0.185 0.286 77 I C -1.137 175.007 176.117 0.044 0.000 1.002 77 I CA -1.184 60.157 61.300 0.068 0.000 1.135 77 I CB 2.093 40.163 38.000 0.116 0.000 1.288 77 I HN 1.068 9.301 8.210 0.038 0.000 0.448 78 T N 11.265 125.830 114.554 0.018 0.000 2.771 78 T HA 0.255 4.563 4.350 -0.069 0.000 0.291 78 T C -0.858 173.860 174.700 0.030 0.000 0.954 78 T CA 0.525 62.616 62.100 -0.015 0.000 1.045 78 T CB 0.181 69.030 68.868 -0.031 0.000 0.917 78 T HN 0.706 8.962 8.240 0.026 0.000 0.484 79 T N 2.955 117.533 114.554 0.041 0.000 2.883 79 T HA 0.645 5.122 4.350 0.064 -0.088 0.284 79 T C 0.708 175.433 174.700 0.042 0.000 1.041 79 T CA -3.324 58.823 62.100 0.078 0.000 1.007 79 T CB 3.070 72.043 68.868 0.175 0.000 1.220 79 T HN 0.528 8.635 8.240 -0.009 0.127 0.552 80 D N -0.451 119.979 120.400 0.051 0.000 2.182 80 D HA -0.284 4.364 4.640 0.014 0.000 0.201 80 D C 0.649 176.971 176.300 0.037 0.000 0.986 80 D CA 2.581 56.600 54.000 0.032 0.000 0.847 80 D CB 0.101 40.921 40.800 0.033 0.000 0.942 80 D HN 0.204 8.609 8.370 0.059 0.000 0.467 81 Q N -1.658 118.197 119.800 0.092 0.000 2.247 81 Q HA 0.035 4.419 4.340 0.075 0.000 0.205 81 Q C 0.042 176.060 176.000 0.029 0.000 0.896 81 Q CA -1.013 54.864 55.803 0.125 0.000 0.950 81 Q CB -0.123 28.758 28.738 0.238 0.000 1.054 81 Q HN -0.594 7.725 8.270 0.130 0.028 0.482 82 G N -0.244 108.494 108.800 -0.102 0.000 2.525 82 G HA2 -0.258 3.567 3.960 -0.225 0.000 0.685 82 G HA3 -0.258 3.423 3.960 -0.464 0.000 0.685 82 G C -2.231 172.361 174.900 -0.515 0.000 1.290 82 G CA -0.703 44.196 45.100 -0.336 0.000 0.915 82 G HN -0.581 7.472 8.290 -0.034 0.217 0.548 83 T N 1.921 116.136 114.554 -0.564 0.000 2.806 83 T HA 0.538 4.884 4.350 -0.293 -0.172 0.290 83 T C -0.988 173.261 174.700 -0.752 0.000 0.966 83 T CA 0.618 62.431 62.100 -0.478 0.000 1.060 83 T CB 0.929 69.618 68.868 -0.299 0.000 0.927 83 T HN 0.080 8.032 8.240 -0.481 0.000 0.485 84 F N 5.225 125.058 119.950 -0.195 0.000 2.593 84 F HA 0.358 4.732 4.527 -0.255 0.000 0.320 84 F C -1.581 174.045 175.800 -0.289 0.000 1.060 84 F CA -1.946 55.924 58.000 -0.217 0.000 0.940 84 F CB 3.959 42.913 39.000 -0.077 0.000 1.268 84 F HN 0.803 8.961 8.300 -0.059 0.106 0.475 85 H N 1.182 120.380 119.070 0.214 0.000 2.504 85 H HA 0.667 5.449 4.556 0.101 -0.165 0.322 85 H C -0.541 174.851 175.328 0.106 0.000 1.055 85 H CA -0.686 55.434 56.048 0.120 0.000 1.231 85 H CB 1.257 31.065 29.762 0.077 0.000 1.417 85 H HN 0.202 8.582 8.280 0.166 0.000 0.472 86 L N 4.393 125.730 121.223 0.190 0.000 2.346 86 L HA 0.309 4.712 4.340 0.105 0.000 0.276 86 L C -1.651 175.272 176.870 0.089 0.000 1.006 86 L CA -1.758 53.151 54.840 0.115 0.000 0.817 86 L CB 2.828 44.939 42.059 0.088 0.000 1.272 86 L HN 0.778 9.122 8.230 0.190 0.000 0.421 87 K N 4.167 124.607 120.400 0.068 0.000 2.156 87 K HA 0.374 4.895 4.320 0.048 -0.173 0.271 87 K C 0.417 177.044 176.600 0.046 0.000 0.995 87 K CA -1.187 55.130 56.287 0.050 0.000 0.890 87 K CB 1.588 34.114 32.500 0.042 0.000 1.073 87 K HN 0.471 8.760 8.250 0.065 0.000 0.454 88 T N 3.632 118.210 114.554 0.040 0.000 2.930 88 T HA -0.064 4.313 4.350 0.045 0.000 0.306 88 T C 0.385 175.121 174.700 0.061 0.000 1.045 88 T CA -0.095 62.032 62.100 0.045 0.000 1.134 88 T CB 0.956 69.844 68.868 0.035 0.000 0.961 88 T HN 0.104 8.365 8.240 0.035 0.000 0.545 89 G N 0.713 109.567 108.800 0.090 0.000 2.611 89 G HA2 -0.023 3.981 3.960 0.073 0.000 0.273 89 G HA3 -0.023 4.236 3.960 0.141 -0.215 0.273 89 G C -0.438 174.519 174.900 0.095 0.000 1.305 89 G CA -0.802 44.359 45.100 0.103 0.000 1.010 89 G HN -0.008 8.255 8.290 0.099 0.087 0.509 90 R N 0.289 120.827 120.500 0.064 0.000 2.393 90 R HA 0.038 4.395 4.340 0.029 0.000 0.244 90 R C -0.509 175.778 176.300 -0.022 0.000 0.920 90 R CA -1.918 54.195 56.100 0.022 0.000 1.076 90 R CB 0.364 30.668 30.300 0.006 0.000 1.119 90 R HN 0.075 8.384 8.270 0.064 0.000 0.524 91 N N -0.790 117.883 118.700 -0.045 0.000 2.469 91 N HA -0.218 4.135 4.740 -0.646 0.000 0.283 91 N C -2.567 172.746 175.510 -0.330 0.000 1.326 91 N CA 0.488 53.356 53.050 -0.302 0.000 0.646 91 N CB -0.790 37.589 38.487 -0.180 0.000 0.894 91 N HN -0.040 8.306 8.380 0.061 0.071 0.533 92 P HA 0.269 4.591 4.420 -0.164 0.000 0.296 92 P C 0.233 177.365 177.300 -0.281 0.000 1.306 92 P CA -0.467 62.487 63.100 -0.242 0.000 0.818 92 P CB 0.622 32.244 31.700 -0.130 0.000 0.969 93 N N 2.855 121.454 118.700 -0.168 0.000 2.631 93 N HA -0.410 4.280 4.740 -0.083 0.000 0.218 93 N C -1.213 174.217 175.510 -0.133 0.000 0.972 93 N CA 2.212 55.190 53.050 -0.121 0.000 1.918 93 N CB -0.634 37.802 38.487 -0.085 0.000 0.895 93 N HN 0.685 8.986 8.380 -0.132 0.000 0.540 94 N N -0.010 118.550 118.700 -0.233 0.000 2.240 94 N HA 0.106 4.791 4.740 -0.092 0.000 0.302 94 N C -1.590 173.799 175.510 -0.202 0.000 1.106 94 N CA -0.362 52.585 53.050 -0.172 0.000 0.778 94 N CB 3.017 41.449 38.487 -0.092 0.000 1.431 94 N HN -0.120 7.893 8.380 -0.378 0.140 0.479 95 S N 2.317 117.970 115.700 -0.079 0.000 2.422 95 S HA 0.149 4.574 4.470 -0.075 0.000 0.298 95 S C -1.287 173.329 174.600 0.027 0.000 1.118 95 S CA -0.003 58.171 58.200 -0.042 0.000 1.083 95 S CB -0.237 62.949 63.200 -0.024 0.000 0.971 95 S HN 0.150 8.433 8.310 -0.045 0.000 0.478 96 S N 3.859 119.603 115.700 0.072 0.000 2.843 96 S HA 0.337 4.856 4.470 0.082 0.000 0.301 96 S C -1.937 172.729 174.600 0.110 0.000 1.206 96 S CA -0.952 57.322 58.200 0.124 0.000 0.875 96 S CB 2.709 66.049 63.200 0.233 0.000 1.248 96 S HN -0.167 8.385 8.310 0.048 -0.213 0.555 97 R N -0.723 119.833 120.500 0.092 0.000 2.338 97 R HA 0.078 4.455 4.340 0.062 0.000 0.317 97 R C -0.870 175.469 176.300 0.064 0.000 0.968 97 R CA -0.745 55.393 56.100 0.063 0.000 0.849 97 R CB 0.630 30.947 30.300 0.029 0.000 1.128 97 R HN 0.193 8.513 8.270 0.084 0.000 0.448 98 A N 1.655 124.516 122.820 0.069 0.000 1.758 98 A HA -0.343 4.013 4.320 0.060 0.000 0.226 98 A C -1.959 175.672 177.584 0.078 0.000 1.327 98 A CA 0.641 52.709 52.037 0.052 0.000 0.681 98 A CB -0.775 18.220 19.000 -0.010 0.000 1.173 98 A HN 0.444 8.636 8.150 0.069 0.000 0.234 99 Y N 4.781 125.086 120.300 0.008 0.000 2.587 99 Y HA 0.113 4.679 4.550 0.027 0.000 0.328 99 Y C -0.273 175.645 175.900 0.030 0.000 0.980 99 Y CA -0.489 57.623 58.100 0.021 0.000 1.272 99 Y CB 0.723 39.193 38.460 0.017 0.000 1.094 99 Y HN -0.472 7.932 8.280 0.205 0.000 0.503 100 M N 8.705 128.304 119.600 -0.003 0.000 2.088 100 M HA -0.343 4.173 4.480 0.059 0.000 0.256 100 M C 0.835 177.194 176.300 0.098 0.000 1.071 100 M CA 2.359 57.688 55.300 0.048 0.000 1.097 100 M CB 0.370 33.002 32.600 0.052 0.000 1.315 100 M HN 0.367 8.576 8.290 -0.134 0.000 0.406 101 G N -5.080 103.794 108.800 0.124 0.000 2.176 101 G HA2 -0.248 3.883 3.960 0.285 0.000 0.232 101 G HA3 -0.248 3.803 3.960 0.152 0.000 0.232 101 G C -1.656 173.297 174.900 0.088 0.000 0.986 101 G CA -0.264 44.938 45.100 0.171 0.000 0.643 101 G HN 0.248 8.560 8.290 0.036 0.000 0.522 102 I N -5.636 114.963 120.570 0.048 0.000 2.493 102 I HA 0.505 4.746 4.170 0.020 -0.059 0.298 102 I C -1.569 174.545 176.117 -0.005 0.000 0.998 102 I CA -3.050 58.260 61.300 0.017 0.000 1.137 102 I CB 2.444 40.446 38.000 0.004 0.000 1.310 102 I HN -0.927 7.244 8.210 0.043 0.064 0.445 103 R N 5.502 125.994 120.500 -0.014 0.000 2.449 103 R HA 0.009 4.329 4.340 -0.034 0.000 0.296 103 R C -1.291 174.968 176.300 -0.069 0.000 1.047 103 R CA 1.031 57.110 56.100 -0.036 0.000 1.018 103 R CB 0.573 30.854 30.300 -0.031 0.000 0.962 103 R HN 0.186 8.450 8.270 -0.008 0.000 0.428 104 T N 3.045 117.534 114.554 -0.107 0.000 2.912 104 T HA 0.925 5.347 4.350 -0.132 -0.151 0.299 104 T C -1.051 173.537 174.700 -0.187 0.000 1.052 104 T CA -2.039 59.960 62.100 -0.169 0.000 0.996 104 T CB 2.726 71.428 68.868 -0.276 0.000 1.070 104 T HN -0.050 8.129 8.240 -0.102 0.000 0.465 105 S N 1.523 117.126 115.700 -0.163 0.000 2.570 105 S HA 0.374 4.754 4.470 -0.149 0.000 0.270 105 S C -0.399 174.152 174.600 -0.081 0.000 1.149 105 S CA -1.157 56.967 58.200 -0.126 0.000 0.837 105 S CB 2.870 66.014 63.200 -0.093 0.000 1.124 105 S HN 0.454 8.678 8.310 -0.142 0.000 0.465 106 N N 0.302 118.972 118.700 -0.051 0.000 2.550 106 N HA -0.134 4.780 4.740 -0.025 -0.189 0.186 106 N C -0.612 174.949 175.510 0.085 0.000 1.110 106 N CA 0.762 53.808 53.050 -0.006 0.000 0.912 106 N CB 0.091 38.571 38.487 -0.012 0.000 0.968 106 N HN 0.314 8.659 8.380 -0.058 0.000 0.448 107 H N -1.785 117.255 119.070 -0.050 0.000 2.905 107 H HA -0.239 4.296 4.556 -0.035 0.000 0.331 107 H C -1.171 174.141 175.328 -0.026 0.000 1.078 107 H CA -0.441 55.586 56.048 -0.036 0.000 1.084 107 H CB -0.889 28.852 29.762 -0.034 0.000 1.617 107 H HN -0.162 8.084 8.280 0.050 0.064 0.383 108 L N 1.099 122.422 121.223 0.167 0.000 2.514 108 L HA -0.116 4.255 4.340 0.052 0.000 0.280 108 L C 0.076 177.006 176.870 0.100 0.000 1.223 108 L CA 0.245 55.140 54.840 0.091 0.000 0.864 108 L CB 0.390 42.480 42.059 0.052 0.000 1.118 108 L HN 0.148 8.447 8.230 0.116 0.000 0.494 109 R N 4.092 124.608 120.500 0.027 0.000 2.421 109 R HA -0.135 4.189 4.340 -0.026 0.000 0.305 109 R C -0.612 175.701 176.300 0.022 0.000 1.039 109 R CA -0.102 55.998 56.100 -0.000 0.000 1.003 109 R CB -0.696 29.591 30.300 -0.022 0.000 0.959 109 R HN 0.265 8.543 8.270 0.013 0.000 0.427 110 V N 5.077 125.011 119.914 0.033 0.000 2.529 110 V HA -0.049 4.092 4.120 0.036 0.000 0.292 110 V C -0.664 175.439 176.094 0.016 0.000 1.028 110 V CA 0.826 63.146 62.300 0.033 0.000 1.074 110 V CB 0.568 32.416 31.823 0.041 0.000 0.958 110 V HN 0.157 8.366 8.190 0.032 0.000 0.481 111 R N 7.202 127.711 120.500 0.013 0.000 2.762 111 R HA 0.182 4.526 4.340 0.007 0.000 0.271 111 R C -1.221 175.083 176.300 0.007 0.000 1.038 111 R CA -0.978 55.127 56.100 0.008 0.000 0.906 111 R CB 2.382 32.685 30.300 0.005 0.000 1.259 111 R HN -0.017 8.263 8.270 0.016 0.000 0.457 112 D N 2.435 122.838 120.400 0.005 0.000 2.485 112 D HA 0.262 4.905 4.640 0.005 0.000 0.256 112 D C -0.734 175.568 176.300 0.004 0.000 1.141 112 D CA -0.024 53.979 54.000 0.004 0.000 0.942 112 D CB 0.242 41.044 40.800 0.003 0.000 1.003 112 D HN 0.186 8.558 8.370 0.004 0.000 0.507 113 S N 2.605 118.307 115.700 0.004 0.000 2.955 113 S HA 0.108 4.580 4.470 0.003 0.000 0.294 113 S C 0.190 174.792 174.600 0.003 0.000 1.198 113 S CA -0.332 57.870 58.200 0.003 0.000 1.008 113 S CB -0.064 63.138 63.200 0.004 0.000 1.279 113 S HN 0.139 8.452 8.310 0.005 0.000 0.508 114 V N 2.578 122.493 119.914 0.003 0.000 2.740 114 V HA 0.012 4.133 4.120 0.002 0.000 0.303 114 V C -0.531 175.564 176.094 0.002 0.000 1.054 114 V CA -0.439 61.862 62.300 0.002 0.000 1.106 114 V CB 0.725 32.549 31.823 0.002 0.000 0.957 114 V HN -0.284 7.908 8.190 0.002 0.000 0.486 115 A N 6.961 129.782 122.820 0.002 0.000 2.644 115 A HA 0.353 4.675 4.320 0.002 0.000 0.343 115 A C -0.416 177.169 177.584 0.002 0.000 1.324 115 A CA -0.571 51.467 52.037 0.002 0.000 0.846 115 A CB -0.174 18.828 19.000 0.002 0.000 1.128 115 A HN 0.242 8.393 8.150 0.002 0.000 0.484 116 S N 3.113 118.814 115.700 0.002 0.000 2.585 116 S HA -0.028 4.443 4.470 0.001 0.000 0.273 116 S C -0.234 174.367 174.600 0.002 0.000 1.339 116 S CA 0.024 58.224 58.200 0.001 0.000 1.028 116 S CB 0.895 64.096 63.200 0.001 0.000 0.906 116 S HN 0.090 8.401 8.310 0.002 0.000 0.528 117 V N -0.318 119.597 119.914 0.001 0.000 2.521 117 V HA -0.032 4.089 4.120 0.002 0.000 0.286 117 V C -0.222 175.873 176.094 0.002 0.000 1.034 117 V CA 0.906 63.207 62.300 0.002 0.000 1.045 117 V CB 0.415 32.239 31.823 0.001 0.000 0.974 117 V HN -0.039 8.151 8.190 0.001 0.000 0.480 118 L N 5.745 126.969 121.223 0.002 0.000 2.168 118 L HA 0.274 4.615 4.340 0.002 0.000 0.203 118 L C 0.726 177.597 176.870 0.002 0.000 1.078 118 L CA 0.044 54.885 54.840 0.002 0.000 0.780 118 L CB 0.208 42.269 42.059 0.003 0.000 0.939 118 L HN 0.477 8.709 8.230 0.003 0.000 0.451 119 G N -1.429 107.373 108.800 0.003 0.000 2.307 119 G HA2 -0.156 3.806 3.960 0.002 0.000 0.348 119 G HA3 -0.156 3.806 3.960 0.002 0.000 0.348 119 G C -1.972 172.931 174.900 0.004 0.000 1.603 119 G CA -0.887 44.215 45.100 0.003 0.000 0.961 119 G HN -0.619 7.673 8.290 0.003 0.000 0.686 120 D N 0.881 121.284 120.400 0.005 0.000 2.425 120 D HA 0.136 4.781 4.640 0.008 0.000 0.240 120 D C -0.615 175.691 176.300 0.009 0.000 1.080 120 D CA -0.426 53.578 54.000 0.007 0.000 0.836 120 D CB 1.631 42.435 40.800 0.008 0.000 1.125 120 D HN 0.015 8.388 8.370 0.003 0.000 0.525 121 T N 3.237 117.799 114.554 0.012 0.000 2.737 121 T HA 0.104 4.462 4.350 0.013 0.000 0.296 121 T C -0.079 174.635 174.700 0.023 0.000 0.922 121 T CA -0.072 62.038 62.100 0.016 0.000 1.079 121 T CB 0.327 69.204 68.868 0.016 0.000 0.892 121 T HN 0.182 8.429 8.240 0.011 0.000 0.514 122 L N 9.171 130.411 121.223 0.028 0.000 2.277 122 L HA 0.500 4.866 4.340 0.043 0.000 0.284 122 L C -1.234 175.679 176.870 0.071 0.000 1.028 122 L CA -2.444 52.422 54.840 0.044 0.000 0.835 122 L CB 0.217 42.300 42.059 0.039 0.000 1.215 122 L HN 0.307 8.550 8.230 0.022 0.000 0.425 123 P HA 0.096 4.577 4.420 0.102 0.000 0.274 123 P C -1.568 175.842 177.300 0.183 0.000 1.231 123 P CA -0.481 62.680 63.100 0.101 0.000 0.790 123 P CB 0.791 32.526 31.700 0.059 0.000 0.951 124 F N 1.428 121.378 119.950 0.001 0.000 2.499 124 F HA 0.271 4.798 4.527 0.001 0.000 0.333 124 F C -1.286 174.515 175.800 0.001 0.000 1.138 124 F CA -0.712 57.288 58.000 0.001 0.000 0.945 124 F CB 1.724 40.725 39.000 0.000 0.000 1.181 124 F HN 0.073 8.504 8.300 0.219 0.000 0.435 125 A N 0.000 122.547 122.820 -0.455 0.000 2.254 125 A HA 0.000 4.190 4.320 -0.217 0.000 0.244 125 A CA 0.000 51.814 52.037 -0.371 0.000 0.836 125 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 125 A HN 0.000 7.885 8.150 -0.442 0.000 0.486