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 2rp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI AAVDGSLKWQ DATA SEQUENCE GSNFIEAcRN TQLAGSSELA AEcKTAAGQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 4.277 4.340 -0.105 0.000 0.249 1 L C 0.000 176.785 176.870 -0.142 0.000 1.165 1 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 1 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 2 G N -0.384 108.341 108.800 -0.125 0.000 2.543 2 G HA2 -0.399 3.717 3.960 -0.052 0.000 0.286 2 G HA3 -0.399 3.707 3.960 -0.126 -0.222 0.286 2 G C 0.269 175.200 174.900 0.053 0.000 1.153 2 G CA 0.135 45.196 45.100 -0.065 0.000 0.968 2 G HN -0.009 8.205 8.290 -0.126 0.000 0.544 3 K N 1.088 121.528 120.400 0.066 0.000 3.100 3 K HA -0.460 3.867 4.320 0.011 0.000 0.261 3 K C 1.442 178.073 176.600 0.052 0.000 0.920 3 K CA 0.858 57.167 56.287 0.036 0.000 0.683 3 K CB -2.604 29.885 32.500 -0.018 0.000 1.349 3 K HN -0.151 8.007 8.250 0.028 0.108 0.473 4 F N -1.765 118.177 119.950 -0.013 0.000 2.216 4 F HA -0.299 4.229 4.527 0.002 0.000 0.300 4 F C 1.411 177.225 175.800 0.023 0.000 1.085 4 F CA 2.338 60.342 58.000 0.006 0.000 1.326 4 F CB -0.931 38.076 39.000 0.013 0.000 1.027 4 F HN -0.373 8.315 8.300 0.670 0.014 0.497 5 S N 0.798 115.766 115.700 -1.219 0.000 2.440 5 S HA -0.397 3.460 4.470 -1.022 0.000 0.240 5 S C 2.381 176.782 174.600 -0.331 0.000 1.014 5 S CA 2.821 60.479 58.200 -0.904 0.000 0.980 5 S CB -1.199 61.569 63.200 -0.721 0.000 0.775 5 S HN 0.346 7.840 8.310 -1.331 0.018 0.499 6 Q N 1.185 120.865 119.800 -0.201 0.000 2.167 6 Q HA -0.135 4.158 4.340 -0.079 0.000 0.202 6 Q C 1.276 177.261 176.000 -0.025 0.000 0.970 6 Q CA 2.494 58.248 55.803 -0.083 0.000 0.855 6 Q CB 0.393 29.102 28.738 -0.049 0.000 0.911 6 Q HN -0.293 7.689 8.270 -0.208 0.163 0.438 7 T N -0.628 113.924 114.554 -0.004 0.000 3.339 7 T HA 0.218 4.627 4.350 0.098 0.000 0.292 7 T C -2.225 172.545 174.700 0.117 0.000 1.012 7 T CA -0.975 61.170 62.100 0.076 0.000 0.937 7 T CB 0.277 69.193 68.868 0.079 0.000 1.164 7 T HN -0.202 7.883 8.240 -0.039 0.132 0.509 8 c N -0.027 118.604 118.600 0.051 0.000 2.609 8 c HA 0.647 5.351 4.570 0.019 -0.123 0.313 8 c C -1.810 172.309 174.090 0.049 0.000 1.175 8 c CA -0.753 55.594 56.329 0.029 0.000 1.434 8 c CB 2.954 45.515 42.510 0.084 0.000 2.005 8 c HN -0.791 7.244 8.230 -0.032 0.176 0.471 9 Y N 0.838 121.146 120.300 0.013 0.000 2.638 9 Y HA 0.240 4.772 4.550 -0.030 0.000 0.339 9 Y C -1.415 174.496 175.900 0.018 0.000 1.084 9 Y CA -2.179 55.916 58.100 -0.008 0.000 1.068 9 Y CB 2.188 40.633 38.460 -0.026 0.000 1.294 9 Y HN 0.977 8.908 8.280 -0.581 0.000 0.480 10 N N 0.330 119.135 118.700 0.174 0.000 2.740 10 N HA -0.403 4.402 4.740 0.108 0.000 0.248 10 N C -1.449 174.076 175.510 0.025 0.000 1.062 10 N CA 0.178 53.284 53.050 0.092 0.000 0.704 10 N CB -1.301 37.247 38.487 0.103 0.000 0.968 10 N HN 0.363 8.882 8.380 0.232 0.000 0.547 11 S N -2.239 113.496 115.700 0.058 0.000 2.580 11 S HA 0.291 5.004 4.470 0.085 -0.193 0.274 11 S C -1.121 173.531 174.600 0.087 0.000 1.329 11 S CA 0.064 58.324 58.200 0.099 0.000 1.036 11 S CB 1.432 64.749 63.200 0.195 0.000 0.919 11 S HN -0.287 8.059 8.310 0.071 0.007 0.515 12 A N 3.265 126.135 122.820 0.084 0.000 2.549 12 A HA 0.486 4.846 4.320 0.068 0.000 0.297 12 A C -2.523 175.101 177.584 0.068 0.000 1.061 12 A CA -0.229 51.848 52.037 0.066 0.000 0.690 12 A CB 3.425 22.452 19.000 0.044 0.000 1.287 12 A HN 0.833 9.037 8.150 0.090 0.000 0.402 13 I N 0.748 121.356 120.570 0.063 0.000 2.619 13 I HA 0.725 5.171 4.170 0.061 -0.240 0.292 13 I C -1.147 174.999 176.117 0.049 0.000 1.100 13 I CA -1.151 60.187 61.300 0.063 0.000 1.043 13 I CB 4.382 42.430 38.000 0.079 0.000 1.239 13 I HN 0.090 8.334 8.210 0.058 0.000 0.420 14 Q N 6.533 126.359 119.800 0.043 0.000 3.025 14 Q HA 0.390 4.910 4.340 0.027 -0.165 0.216 14 Q C -0.306 175.705 176.000 0.018 0.000 0.828 14 Q CA -0.793 55.026 55.803 0.027 0.000 0.806 14 Q CB 1.737 30.484 28.738 0.015 0.000 1.423 14 Q HN -0.006 8.293 8.270 0.047 0.000 0.455 15 G N 8.239 117.053 108.800 0.024 0.000 5.064 15 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.277 15 G HA3 -0.314 3.627 3.960 -0.031 0.000 0.277 15 G C -1.055 173.857 174.900 0.019 0.000 1.580 15 G CA 0.694 45.790 45.100 -0.005 0.000 1.109 15 G HN 0.739 9.052 8.290 0.038 0.000 0.695 16 S N 2.003 117.713 115.700 0.018 0.000 3.029 16 S HA 0.223 4.864 4.470 0.285 0.000 0.244 16 S C -2.003 172.646 174.600 0.081 0.000 0.814 16 S CA 0.063 58.312 58.200 0.081 0.000 1.148 16 S CB 1.092 64.197 63.200 -0.159 0.000 1.253 16 S HN -0.276 8.035 8.310 0.003 0.000 0.555 17 V N 1.552 121.502 119.914 0.060 0.000 2.483 17 V HA 0.188 4.333 4.120 0.043 0.000 0.297 17 V C -2.415 173.707 176.094 0.046 0.000 1.027 17 V CA -0.594 61.731 62.300 0.042 0.000 0.855 17 V CB 2.385 34.219 31.823 0.019 0.000 0.995 17 V HN -0.165 8.060 8.190 0.058 0.000 0.424 18 L N 8.714 129.958 121.223 0.036 0.000 2.275 18 L HA 0.710 5.240 4.340 0.048 -0.162 0.288 18 L C -1.340 175.538 176.870 0.014 0.000 1.046 18 L CA -1.320 53.536 54.840 0.026 0.000 0.805 18 L CB 2.306 44.354 42.059 -0.018 0.000 1.193 18 L HN 0.065 8.314 8.230 0.032 0.000 0.426 19 T N 8.520 123.093 114.554 0.031 0.000 2.928 19 T HA 0.686 5.209 4.350 0.010 -0.167 0.296 19 T C -1.773 172.947 174.700 0.034 0.000 1.000 19 T CA -0.526 61.587 62.100 0.022 0.000 0.989 19 T CB 2.402 71.280 68.868 0.016 0.000 1.005 19 T HN 0.708 8.978 8.240 0.050 0.000 0.442 20 S N 4.265 119.976 115.700 0.019 0.000 2.535 20 S HA 0.407 5.038 4.470 -0.032 -0.181 0.272 20 S C -0.991 173.540 174.600 -0.115 0.000 1.149 20 S CA -0.898 57.297 58.200 -0.009 0.000 0.888 20 S CB 2.191 65.470 63.200 0.130 0.000 1.110 20 S HN 0.112 8.428 8.310 0.009 0.000 0.463 21 T N 7.795 122.159 114.554 -0.316 0.000 2.779 21 T HA -0.003 4.336 4.350 -0.237 -0.131 0.296 21 T C -1.107 173.181 174.700 -0.687 0.000 0.938 21 T CA 1.124 62.927 62.100 -0.495 0.000 1.119 21 T CB -0.261 68.197 68.868 -0.684 0.000 0.891 21 T HN -0.070 7.970 8.240 -0.334 0.000 0.526 22 c N 6.326 124.791 118.600 -0.225 0.000 2.779 22 c HA 0.496 5.132 4.570 -0.046 -0.094 0.314 22 c C -1.080 173.127 174.090 0.196 0.000 1.231 22 c CA -1.704 54.615 56.329 -0.017 0.000 1.652 22 c CB 4.197 46.742 42.510 0.059 0.000 2.198 22 c HN 1.022 9.192 8.230 -0.100 0.000 0.483 23 E N 0.928 121.295 120.200 0.278 0.000 2.223 23 E HA 0.148 4.715 4.350 0.362 0.000 0.282 23 E C 0.183 176.841 176.600 0.097 0.000 1.046 23 E CA -0.007 56.548 56.400 0.258 0.000 0.857 23 E CB 0.257 30.103 29.700 0.243 0.000 1.055 23 E HN -0.163 8.350 8.360 0.254 0.000 0.409 24 R N 6.817 127.333 120.500 0.027 0.000 2.827 24 R HA -0.173 4.300 4.340 0.025 -0.118 0.269 24 R C 0.106 176.397 176.300 -0.015 0.000 1.048 24 R CA 1.005 57.105 56.100 -0.000 0.000 1.173 24 R CB 0.258 30.540 30.300 -0.029 0.000 1.070 24 R HN 0.601 8.769 8.270 -0.004 0.100 0.498 25 T N -0.331 114.218 114.554 -0.008 0.000 3.040 25 T HA -0.000 4.345 4.350 -0.009 0.000 0.252 25 T C 0.154 174.842 174.700 -0.021 0.000 1.064 25 T CA 1.541 63.636 62.100 -0.009 0.000 1.110 25 T CB 0.162 69.030 68.868 0.001 0.000 0.921 25 T HN 0.213 8.453 8.240 -0.001 0.000 0.480 26 N N 0.971 119.657 118.700 -0.023 0.000 2.517 26 N HA 0.052 4.778 4.740 -0.024 0.000 0.202 26 N C 0.693 176.179 175.510 -0.040 0.000 1.042 26 N CA 0.643 53.678 53.050 -0.025 0.000 0.952 26 N CB 0.959 39.437 38.487 -0.015 0.000 1.211 26 N HN -0.095 8.274 8.380 -0.018 0.000 0.458 27 G N 0.168 108.942 108.800 -0.043 0.000 2.803 27 G HA2 0.058 3.987 3.960 -0.051 0.000 0.177 27 G HA3 0.058 3.992 3.960 -0.043 0.000 0.177 27 G C -0.494 174.334 174.900 -0.120 0.000 1.629 27 G CA -0.118 44.947 45.100 -0.059 0.000 1.077 27 G HN -0.215 8.057 8.290 -0.030 0.000 0.556 28 G N -0.838 107.868 108.800 -0.157 0.000 2.754 28 G HA2 0.006 3.692 3.960 -0.457 0.000 0.210 28 G HA3 0.006 3.757 3.960 -0.349 0.000 0.210 28 G C -1.980 172.639 174.900 -0.468 0.000 2.092 28 G CA 0.071 44.943 45.100 -0.381 0.000 0.766 28 G HN 0.055 8.290 8.290 -0.092 0.000 0.745 29 Y N -1.841 118.498 120.300 0.065 0.000 2.446 29 Y HA 0.507 5.243 4.550 0.093 -0.130 0.338 29 Y C -0.741 175.186 175.900 0.046 0.000 1.055 29 Y CA -0.997 57.152 58.100 0.081 0.000 1.101 29 Y CB 2.614 41.151 38.460 0.129 0.000 1.221 29 Y HN -0.297 7.959 8.280 -0.040 0.000 0.460 30 N N 1.627 120.439 118.700 0.188 0.000 2.310 30 N HA 0.233 5.028 4.740 0.091 0.000 0.292 30 N C -1.497 174.042 175.510 0.048 0.000 1.049 30 N CA -0.300 52.806 53.050 0.094 0.000 0.849 30 N CB 3.288 41.812 38.487 0.060 0.000 1.532 30 N HN 0.707 9.215 8.380 0.213 0.000 0.479 31 T N 8.085 122.656 114.554 0.028 0.000 3.053 31 T HA 0.423 4.927 4.350 -0.032 -0.173 0.363 31 T C -1.101 173.602 174.700 0.004 0.000 1.239 31 T CA -0.475 61.621 62.100 -0.006 0.000 1.071 31 T CB 0.029 68.888 68.868 -0.015 0.000 1.089 31 T HN 0.274 8.539 8.240 0.041 0.000 0.527 32 S N 5.132 120.835 115.700 0.005 0.000 2.768 32 S HA 0.407 4.882 4.470 0.009 0.000 0.300 32 S C -1.604 172.998 174.600 0.003 0.000 1.122 32 S CA -1.210 56.995 58.200 0.007 0.000 0.995 32 S CB 2.635 65.842 63.200 0.011 0.000 1.195 32 S HN 0.110 8.422 8.310 0.003 0.000 0.547 33 S N -1.432 114.270 115.700 0.002 0.000 2.564 33 S HA 0.837 5.458 4.470 -0.005 -0.154 0.274 33 S C -1.444 173.155 174.600 -0.001 0.000 1.124 33 S CA -1.344 56.856 58.200 -0.000 0.000 0.869 33 S CB 3.363 66.566 63.200 0.005 0.000 1.105 33 S HN -0.101 8.212 8.310 0.005 0.000 0.472 34 I N 1.668 122.235 120.570 -0.005 0.000 2.512 34 I HA 0.171 4.346 4.170 0.008 0.000 0.287 34 I C -2.042 174.087 176.117 0.020 0.000 1.069 34 I CA -1.327 59.975 61.300 0.004 0.000 1.056 34 I CB 3.747 41.743 38.000 -0.006 0.000 1.229 34 I HN 0.656 8.861 8.210 -0.009 0.000 0.429 35 D N 9.772 130.187 120.400 0.025 0.000 2.401 35 D HA 0.072 4.911 4.640 0.045 -0.172 0.254 35 D C 1.098 177.441 176.300 0.073 0.000 1.192 35 D CA 0.052 54.075 54.000 0.040 0.000 0.885 35 D CB 0.069 40.880 40.800 0.017 0.000 1.147 35 D HN 0.350 8.729 8.370 0.016 0.000 0.478 36 L N 5.074 126.377 121.223 0.132 0.000 2.551 36 L HA -0.192 4.225 4.340 0.127 0.000 0.228 36 L C 1.675 178.711 176.870 0.276 0.000 1.153 36 L CA 1.113 56.057 54.840 0.173 0.000 0.851 36 L CB -0.608 41.550 42.059 0.165 0.000 0.959 36 L HN 0.316 8.526 8.230 0.136 0.102 0.451 37 N N 0.485 119.333 118.700 0.246 0.000 2.459 37 N HA -0.223 4.765 4.740 0.413 0.000 0.181 37 N C 0.453 176.019 175.510 0.092 0.000 1.046 37 N CA 2.655 55.815 53.050 0.184 0.000 0.904 37 N CB 0.378 38.843 38.487 -0.038 0.000 0.964 37 N HN 0.404 9.152 8.380 0.153 -0.276 0.444 38 S N -1.989 113.731 115.700 0.034 0.000 2.575 38 S HA 0.006 4.465 4.470 -0.018 0.000 0.215 38 S C -0.073 174.468 174.600 -0.099 0.000 0.966 38 S CA 1.861 60.045 58.200 -0.026 0.000 0.911 38 S CB 0.582 63.763 63.200 -0.033 0.000 0.780 38 S HN -0.474 7.827 8.310 0.041 0.033 0.514 39 V N -6.550 113.303 119.914 -0.101 0.000 3.415 39 V HA 0.239 4.198 4.120 -0.292 -0.013 0.315 39 V C -2.457 173.567 176.094 -0.117 0.000 1.516 39 V CA -0.882 61.281 62.300 -0.229 0.000 1.122 39 V CB 1.863 33.374 31.823 -0.521 0.000 0.988 39 V HN -0.684 7.319 8.190 -0.013 0.179 0.474 40 I N 0.081 120.580 120.570 -0.118 0.000 2.619 40 I HA 0.770 4.928 4.170 -0.408 -0.232 0.292 40 I C -1.967 174.118 176.117 -0.054 0.000 1.100 40 I CA -2.301 58.812 61.300 -0.312 0.000 1.043 40 I CB 4.070 41.593 38.000 -0.795 0.000 1.239 40 I HN -0.665 7.545 8.210 0.000 0.000 0.420 41 A N 4.842 127.593 122.820 -0.115 0.000 2.380 41 A HA 0.558 5.101 4.320 0.130 -0.145 0.315 41 A C -2.534 175.051 177.584 0.002 0.000 1.101 41 A CA -2.182 49.867 52.037 0.019 0.000 0.771 41 A CB 4.210 23.206 19.000 -0.007 0.000 1.287 41 A HN 0.460 8.471 8.150 -0.232 0.000 0.436 42 A N 1.519 124.388 122.820 0.081 0.000 2.273 42 A HA 0.526 5.002 4.320 0.012 -0.149 0.315 42 A C -1.085 176.507 177.584 0.013 0.000 1.256 42 A CA -1.219 50.852 52.037 0.057 0.000 0.851 42 A CB 0.808 19.886 19.000 0.129 0.000 1.172 42 A HN 0.367 8.582 8.150 0.109 0.000 0.508 43 V N 4.754 124.661 119.914 -0.012 0.000 2.419 43 V HA 0.062 4.172 4.120 -0.016 0.000 0.287 43 V C -0.757 175.323 176.094 -0.024 0.000 1.017 43 V CA -0.589 61.700 62.300 -0.018 0.000 0.844 43 V CB 1.480 33.292 31.823 -0.017 0.000 1.011 43 V HN -0.115 8.061 8.190 -0.023 0.000 0.429 44 D N 4.469 124.850 120.400 -0.032 0.000 2.945 44 D HA -0.241 4.466 4.640 -0.051 -0.098 0.225 44 D C 0.280 176.558 176.300 -0.037 0.000 1.158 44 D CA 1.291 55.267 54.000 -0.039 0.000 0.805 44 D CB -0.143 40.639 40.800 -0.029 0.000 1.098 44 D HN 0.645 8.994 8.370 -0.035 0.000 0.426 45 G N -4.240 104.539 108.800 -0.034 0.000 2.248 45 G HA2 -0.408 3.552 3.960 0.001 0.000 0.263 45 G HA3 -0.408 3.540 3.960 -0.019 0.000 0.263 45 G C -1.632 173.261 174.900 -0.011 0.000 1.082 45 G CA 0.451 45.542 45.100 -0.015 0.000 0.863 45 G HN -0.018 8.224 8.290 -0.033 0.028 0.495 46 S N -0.857 114.828 115.700 -0.026 0.000 2.733 46 S HA 0.239 4.681 4.470 -0.047 0.000 0.294 46 S C -1.197 173.347 174.600 -0.093 0.000 1.149 46 S CA -0.977 57.194 58.200 -0.048 0.000 1.034 46 S CB 2.151 65.328 63.200 -0.038 0.000 1.015 46 S HN -0.371 7.925 8.310 -0.023 0.000 0.486 47 L N 6.102 127.231 121.223 -0.157 0.000 2.313 47 L HA 0.418 4.817 4.340 -0.288 -0.232 0.282 47 L C -0.095 176.577 176.870 -0.330 0.000 1.092 47 L CA -0.126 54.533 54.840 -0.301 0.000 0.831 47 L CB 0.190 41.983 42.059 -0.442 0.000 1.159 47 L HN 0.330 8.477 8.230 -0.137 0.000 0.442 48 K N 1.024 121.230 120.400 -0.323 0.000 2.328 48 K HA 0.344 4.513 4.320 -0.252 0.000 0.246 48 K C -0.476 175.923 176.600 -0.336 0.000 0.955 48 K CA -2.606 53.527 56.287 -0.258 0.000 0.817 48 K CB 3.217 35.666 32.500 -0.085 0.000 1.208 48 K HN -0.261 7.814 8.250 -0.292 0.000 0.432 49 W N -0.920 120.355 121.300 -0.042 0.000 1.716 49 W HA 0.151 4.921 4.660 -0.122 -0.184 0.389 49 W C 0.750 177.204 176.519 -0.109 0.000 1.745 49 W CA -0.067 57.226 57.345 -0.087 0.000 1.911 49 W CB 0.831 30.240 29.460 -0.085 0.000 1.416 49 W HN 0.174 8.395 8.180 0.070 0.000 0.750 50 Q N -4.186 115.727 119.800 0.188 0.000 2.417 50 Q HA -0.449 3.865 4.340 -0.043 0.000 0.350 50 Q C -1.455 174.548 176.000 0.005 0.000 1.364 50 Q CA 0.557 56.387 55.803 0.046 0.000 1.024 50 Q CB -1.723 27.068 28.738 0.089 0.000 1.235 50 Q HN 0.128 8.568 8.270 0.284 0.000 0.388 51 G N -2.555 106.224 108.800 -0.037 0.000 2.645 51 G HA2 0.127 4.079 3.960 -0.014 0.000 0.292 51 G HA3 0.127 4.070 3.960 -0.030 0.000 0.292 51 G C -2.548 172.341 174.900 -0.019 0.000 1.415 51 G CA -1.565 43.519 45.100 -0.027 0.000 0.785 51 G HN -0.199 7.931 8.290 -0.070 0.118 0.483 52 S N -1.646 114.064 115.700 0.016 0.000 2.672 52 S HA 0.138 4.955 4.470 0.092 -0.292 0.271 52 S C -0.310 174.327 174.600 0.061 0.000 1.171 52 S CA -0.991 57.237 58.200 0.048 0.000 0.817 52 S CB 3.355 66.561 63.200 0.009 0.000 1.150 52 S HN -0.375 7.942 8.310 0.013 0.000 0.478 53 N N -0.544 118.176 118.700 0.034 0.000 2.746 53 N HA -0.378 4.323 4.740 -0.065 0.000 0.250 53 N C -0.391 175.140 175.510 0.036 0.000 1.055 53 N CA 1.645 54.690 53.050 -0.008 0.000 0.699 53 N CB -0.764 37.718 38.487 -0.007 0.000 0.919 53 N HN 0.356 8.746 8.380 0.018 0.000 0.548 54 F N -3.848 116.073 119.950 -0.048 0.000 2.602 54 F HA 0.231 4.735 4.527 -0.040 0.000 0.284 54 F C 0.376 176.164 175.800 -0.020 0.000 1.111 54 F CA 1.473 59.445 58.000 -0.046 0.000 1.405 54 F CB 0.783 39.734 39.000 -0.082 0.000 1.121 54 F HN -0.349 7.928 8.300 -0.039 0.000 0.603 55 I N 2.183 122.003 120.570 -1.250 0.000 2.286 55 I HA -0.376 3.207 4.170 -0.979 0.000 0.248 55 I C 1.073 176.985 176.117 -0.341 0.000 1.115 55 I CA 1.967 62.698 61.300 -0.949 0.000 1.392 55 I CB -0.362 37.131 38.000 -0.845 0.000 1.065 55 I HN 0.150 7.579 8.210 -1.302 0.000 0.418 56 E N -0.762 119.296 120.200 -0.236 0.000 2.209 56 E HA -0.307 3.984 4.350 -0.098 0.000 0.196 56 E C -0.404 176.182 176.600 -0.024 0.000 0.993 56 E CA 2.451 58.789 56.400 -0.103 0.000 0.819 56 E CB -0.995 28.659 29.700 -0.077 0.000 0.745 56 E HN 0.270 8.450 8.360 -0.277 0.013 0.477 57 A N -3.349 119.474 122.820 0.005 0.000 2.564 57 A HA 0.294 4.677 4.320 0.104 0.000 0.279 57 A C -2.154 175.572 177.584 0.237 0.000 1.232 57 A CA -0.705 51.386 52.037 0.091 0.000 0.950 57 A CB 1.125 20.147 19.000 0.037 0.000 1.138 57 A HN -0.379 7.600 8.150 -0.037 0.149 0.526 58 c N -2.344 116.366 118.600 0.184 0.000 2.994 58 c HA 1.027 6.019 4.570 0.437 -0.160 0.305 58 c C -1.444 172.686 174.090 0.067 0.000 1.251 58 c CA -1.208 55.269 56.329 0.248 0.000 1.478 58 c CB 4.236 46.949 42.510 0.339 0.000 1.922 58 c HN -0.384 7.667 8.230 0.039 0.202 0.472 59 R N -0.789 119.713 120.500 0.003 0.000 2.844 59 R HA 0.294 4.601 4.340 -0.054 0.000 0.264 59 R C -1.896 174.363 176.300 -0.069 0.000 1.077 59 R CA -1.587 54.464 56.100 -0.083 0.000 0.953 59 R CB 1.800 31.988 30.300 -0.188 0.000 1.272 59 R HN 0.756 9.043 8.270 0.028 0.000 0.447 60 N N -0.830 117.828 118.700 -0.071 0.000 2.696 60 N HA -0.356 4.359 4.740 -0.042 0.000 0.256 60 N C -1.333 174.177 175.510 -0.001 0.000 1.031 60 N CA 0.989 54.010 53.050 -0.048 0.000 0.730 60 N CB -1.236 37.203 38.487 -0.079 0.000 0.894 60 N HN 0.439 8.772 8.380 -0.079 0.000 0.544 61 T N -4.496 110.075 114.554 0.027 0.000 2.867 61 T HA 0.808 5.411 4.350 0.060 -0.217 0.282 61 T C -0.468 174.261 174.700 0.048 0.000 1.000 61 T CA -1.820 60.318 62.100 0.062 0.000 1.042 61 T CB 2.626 71.570 68.868 0.126 0.000 0.973 61 T HN -0.450 7.801 8.240 0.018 0.000 0.465 62 Q N 1.045 120.874 119.800 0.049 0.000 2.782 62 Q HA 0.456 5.041 4.340 0.049 -0.215 0.308 62 Q C -2.382 173.652 176.000 0.057 0.000 0.883 62 Q CA -1.226 54.605 55.803 0.047 0.000 0.755 62 Q CB 2.766 31.523 28.738 0.032 0.000 1.454 62 Q HN 0.251 8.551 8.270 0.049 0.000 0.452 63 L N 1.869 123.129 121.223 0.061 0.000 2.290 63 L HA 0.473 5.017 4.340 0.092 -0.150 0.284 63 L C -0.903 176.003 176.870 0.060 0.000 1.078 63 L CA -0.609 54.277 54.840 0.076 0.000 0.815 63 L CB 1.467 43.577 42.059 0.085 0.000 1.162 63 L HN 0.389 8.651 8.230 0.055 0.000 0.435 64 A N 5.133 127.991 122.820 0.063 0.000 2.343 64 A HA 0.384 4.728 4.320 0.040 0.000 0.316 64 A C -0.394 177.219 177.584 0.049 0.000 1.104 64 A CA -1.163 50.903 52.037 0.048 0.000 0.768 64 A CB 2.088 21.113 19.000 0.042 0.000 1.213 64 A HN 0.256 8.452 8.150 0.077 0.000 0.456 65 G N 3.085 111.907 108.800 0.036 0.000 3.639 65 G HA2 -0.436 3.538 3.960 0.022 0.000 0.224 65 G HA3 -0.436 3.543 3.960 0.031 0.000 0.224 65 G C -0.023 174.892 174.900 0.025 0.000 1.339 65 G CA 2.089 47.207 45.100 0.029 0.000 0.933 65 G HN 0.671 8.980 8.290 0.032 0.000 0.568 66 S N -2.626 113.095 115.700 0.035 0.000 2.455 66 S HA -0.141 4.344 4.470 0.025 0.000 0.110 66 S C -2.023 172.595 174.600 0.030 0.000 0.603 66 S CA 0.865 59.075 58.200 0.017 0.000 1.510 66 S CB 0.736 63.925 63.200 -0.019 0.000 0.940 66 S HN 0.258 8.512 8.310 0.052 0.088 0.267 67 S N -0.191 115.543 115.700 0.057 0.000 2.902 67 S HA 0.151 4.779 4.470 0.263 0.000 0.250 67 S C -1.437 173.292 174.600 0.214 0.000 1.046 67 S CA -0.490 57.801 58.200 0.152 0.000 1.069 67 S CB 0.657 63.879 63.200 0.038 0.000 0.967 67 S HN -0.073 8.266 8.310 0.048 0.000 0.530 68 E N 1.076 121.371 120.200 0.159 0.000 2.299 68 E HA 0.596 5.176 4.350 0.170 -0.128 0.265 68 E C -2.318 174.352 176.600 0.117 0.000 0.911 68 E CA -1.907 54.575 56.400 0.138 0.000 0.789 68 E CB 4.463 34.218 29.700 0.090 0.000 1.246 68 E HN -0.450 7.987 8.360 0.130 0.000 0.427 69 L N 2.847 124.119 121.223 0.082 0.000 2.345 69 L HA 0.698 5.244 4.340 0.059 -0.170 0.274 69 L C -2.580 174.290 176.870 0.001 0.000 0.999 69 L CA -1.605 53.258 54.840 0.038 0.000 0.849 69 L CB 2.426 44.483 42.059 -0.003 0.000 1.220 69 L HN 0.657 8.934 8.230 0.078 0.000 0.422 70 A N 6.670 129.502 122.820 0.020 0.000 2.301 70 A HA 0.917 5.409 4.320 0.002 -0.171 0.312 70 A C -2.205 175.392 177.584 0.021 0.000 1.182 70 A CA -1.694 50.352 52.037 0.014 0.000 0.826 70 A CB 2.695 21.708 19.000 0.022 0.000 1.134 70 A HN 0.029 8.200 8.150 0.035 0.000 0.501 71 A N 1.641 124.475 122.820 0.023 0.000 2.566 71 A HA 0.800 5.369 4.320 0.041 -0.225 0.290 71 A C -2.492 175.132 177.584 0.066 0.000 1.071 71 A CA -0.387 51.681 52.037 0.051 0.000 0.658 71 A CB 3.602 22.661 19.000 0.098 0.000 1.285 71 A HN 0.780 8.938 8.150 0.014 0.000 0.427 72 E N -0.706 119.541 120.200 0.079 0.000 2.151 72 E HA 0.960 5.633 4.350 0.152 -0.232 0.275 72 E C -1.092 175.708 176.600 0.334 0.000 0.936 72 E CA -2.057 54.431 56.400 0.146 0.000 0.777 72 E CB 2.762 32.475 29.700 0.022 0.000 1.108 72 E HN -0.231 8.158 8.360 0.049 0.000 0.401 73 c N 4.316 123.149 118.600 0.388 0.000 2.498 73 c HA 0.712 5.747 4.570 0.483 -0.174 0.316 73 c C -0.686 173.459 174.090 0.092 0.000 1.209 73 c CA -1.415 55.121 56.329 0.344 0.000 1.518 73 c CB 3.120 45.730 42.510 0.167 0.000 2.147 73 c HN 0.319 8.714 8.230 0.275 0.000 0.483 74 K N 4.359 124.553 120.400 -0.342 0.000 2.379 74 K HA -0.026 3.720 4.320 -1.037 -0.049 0.284 74 K C 0.117 176.526 176.600 -0.318 0.000 1.044 74 K CA 0.441 56.255 56.287 -0.788 0.000 0.974 74 K CB 1.119 33.018 32.500 -1.001 0.000 0.962 74 K HN 0.173 8.357 8.250 -0.109 0.000 0.474 75 T N 0.932 115.333 114.554 -0.254 0.000 2.754 75 T HA -0.002 4.243 4.350 -0.101 0.045 0.286 75 T C 1.216 175.840 174.700 -0.128 0.000 0.997 75 T CA -1.233 60.785 62.100 -0.137 0.000 0.982 75 T CB 0.754 69.565 68.868 -0.094 0.000 1.027 75 T HN 0.315 8.293 8.240 -0.304 0.079 0.529 76 A N 1.373 124.143 122.820 -0.083 0.000 2.019 76 A HA -0.293 3.985 4.320 -0.071 0.000 0.219 76 A C 0.501 178.043 177.584 -0.070 0.000 1.164 76 A CA 2.769 54.766 52.037 -0.068 0.000 0.644 76 A CB -0.951 18.022 19.000 -0.046 0.000 0.805 76 A HN 0.334 8.614 8.150 -0.067 -0.170 0.449 77 A N -3.575 119.201 122.820 -0.072 0.000 2.169 77 A HA 0.011 4.301 4.320 -0.051 0.000 0.212 77 A C 0.069 177.603 177.584 -0.082 0.000 1.153 77 A CA -0.020 51.979 52.037 -0.063 0.000 0.756 77 A CB 0.149 19.120 19.000 -0.049 0.000 0.813 77 A HN 0.102 8.177 8.150 -0.073 0.032 0.471 78 G N -2.251 106.471 108.800 -0.130 0.000 2.215 78 G HA2 -0.320 3.496 3.960 -0.241 0.000 0.198 78 G HA3 -0.320 3.565 3.960 -0.125 0.000 0.198 78 G C -0.999 173.779 174.900 -0.205 0.000 1.047 78 G CA -0.507 44.486 45.100 -0.178 0.000 0.747 78 G HN -0.347 7.668 8.290 -0.143 0.189 0.495 79 Q N -0.308 119.364 119.800 -0.214 0.000 2.330 79 Q HA 0.323 4.608 4.340 -0.092 0.000 0.269 79 Q C -1.305 174.581 176.000 -0.190 0.000 1.022 79 Q CA -2.170 53.548 55.803 -0.142 0.000 0.796 79 Q CB 3.807 32.515 28.738 -0.049 0.000 1.271 79 Q HN -0.090 8.110 8.270 -0.204 -0.052 0.450 80 F N 4.806 124.758 119.950 0.002 0.000 2.471 80 F HA 0.072 4.713 4.527 0.006 -0.111 0.365 80 F C 0.584 176.387 175.800 0.004 0.000 1.095 80 F CA 0.840 58.843 58.000 0.005 0.000 1.174 80 F CB -0.041 38.962 39.000 0.005 0.000 1.105 80 F HN 0.426 8.813 8.300 0.145 0.000 0.535 81 V N 1.215 121.229 119.914 0.166 0.000 3.193 81 V HA 0.448 4.622 4.120 0.090 0.000 0.320 81 V C -0.752 175.404 176.094 0.104 0.000 1.112 81 V CA -2.606 59.754 62.300 0.099 0.000 1.026 81 V CB 3.025 34.876 31.823 0.045 0.000 1.128 81 V HN 0.553 8.829 8.190 0.145 0.000 0.452 82 S N 0.965 116.703 115.700 0.063 0.000 2.399 82 S HA 0.262 4.767 4.470 0.058 0.000 0.301 82 S C 0.096 174.714 174.600 0.031 0.000 1.093 82 S CA -0.623 57.606 58.200 0.048 0.000 1.077 82 S CB -0.654 62.566 63.200 0.034 0.000 0.980 82 S HN -0.104 8.236 8.310 0.050 0.000 0.494 83 T N 2.518 117.088 114.554 0.027 0.000 2.867 83 T HA 0.325 4.670 4.350 -0.010 0.000 0.282 83 T C -1.329 173.356 174.700 -0.025 0.000 1.000 83 T CA -0.930 61.166 62.100 -0.007 0.000 1.042 83 T CB 1.557 70.411 68.868 -0.023 0.000 0.973 83 T HN 0.829 9.096 8.240 0.046 0.000 0.465 84 K N 2.908 123.286 120.400 -0.038 0.000 2.482 84 K HA 0.987 5.515 4.320 -0.037 -0.230 0.257 84 K C -1.311 175.258 176.600 -0.051 0.000 0.969 84 K CA -1.758 54.509 56.287 -0.032 0.000 0.842 84 K CB 3.386 35.887 32.500 0.002 0.000 1.359 84 K HN 0.125 8.354 8.250 -0.037 0.000 0.441 85 I N -0.469 120.081 120.570 -0.032 0.000 2.753 85 I HA 0.193 4.391 4.170 0.045 0.000 0.291 85 I C -2.823 173.377 176.117 0.138 0.000 1.425 85 I CA -0.125 61.176 61.300 0.002 0.000 1.039 85 I CB 4.330 42.200 38.000 -0.216 0.000 1.349 85 I HN -0.116 8.087 8.210 -0.012 0.000 0.430 86 N N 6.855 125.708 118.700 0.254 0.000 2.442 86 N HA 0.074 5.042 4.740 0.221 -0.095 0.265 86 N C 1.247 177.042 175.510 0.474 0.000 1.138 86 N CA 0.581 53.802 53.050 0.284 0.000 0.956 86 N CB 0.678 39.285 38.487 0.200 0.000 1.067 86 N HN 0.250 8.786 8.380 0.259 0.000 0.474 87 L N 6.111 127.598 121.223 0.439 0.000 2.141 87 L HA -0.371 4.417 4.340 0.746 0.000 0.209 87 L C 0.701 177.791 176.870 0.367 0.000 1.094 87 L CA 2.930 58.078 54.840 0.513 0.000 0.763 87 L CB -0.108 42.234 42.059 0.472 0.000 0.908 87 L HN 0.976 9.307 8.230 0.347 0.107 0.437 88 D N -2.773 117.830 120.400 0.338 0.000 2.350 88 D HA -0.187 4.667 4.640 0.357 0.000 0.216 88 D C 2.091 178.375 176.300 -0.027 0.000 0.968 88 D CA 1.138 55.263 54.000 0.207 0.000 0.894 88 D CB -1.167 39.698 40.800 0.109 0.000 0.909 88 D HN -0.471 8.069 8.370 0.322 0.023 0.520 89 D N -0.882 119.468 120.400 -0.083 0.000 2.309 89 D HA -0.195 4.241 4.640 -0.338 0.000 0.212 89 D C 0.441 176.122 176.300 -1.032 0.000 0.968 89 D CA 2.455 56.212 54.000 -0.405 0.000 0.882 89 D CB 0.507 41.212 40.800 -0.159 0.000 0.918 89 D HN -0.505 7.738 8.370 0.100 0.186 0.503 90 H N -6.229 112.509 119.070 -0.554 0.000 2.526 90 H HA 0.080 4.452 4.556 -0.587 -0.167 0.181 90 H C 0.472 175.523 175.328 -0.461 0.000 0.885 90 H CA 0.417 56.046 56.048 -0.699 0.000 0.889 90 H CB 2.789 31.841 29.762 -1.184 0.000 1.050 90 H HN -0.613 7.391 8.280 -0.380 0.047 0.465 91 I N 3.359 123.810 120.570 -0.199 0.000 2.872 91 I HA -0.256 4.061 4.170 -0.094 -0.203 0.287 91 I C -1.277 174.820 176.117 -0.033 0.000 1.197 91 I CA 0.624 61.835 61.300 -0.148 0.000 1.390 91 I CB -2.678 35.102 38.000 -0.366 0.000 1.400 91 I HN -0.171 7.878 8.210 -0.268 0.000 0.544 92 A N 7.536 130.340 122.820 -0.026 0.000 2.392 92 A HA 0.511 5.045 4.320 0.169 -0.113 0.283 92 A C -1.716 175.935 177.584 0.111 0.000 1.197 92 A CA -2.194 49.888 52.037 0.074 0.000 0.895 92 A CB 3.808 22.805 19.000 -0.005 0.000 1.400 92 A HN 0.888 8.881 8.150 -0.064 0.119 0.461 93 N N -0.335 118.440 118.700 0.126 0.000 2.483 93 N HA 0.682 5.693 4.740 0.108 -0.206 0.267 93 N C -1.064 174.484 175.510 0.064 0.000 0.998 93 N CA -0.667 52.453 53.050 0.116 0.000 0.918 93 N CB 1.951 40.530 38.487 0.154 0.000 1.215 93 N HN 0.330 8.774 8.380 0.106 0.000 0.500 94 I N 6.092 126.689 120.570 0.045 0.000 2.389 94 I HA 0.245 4.431 4.170 0.026 0.000 0.288 94 I C -0.358 175.777 176.117 0.029 0.000 0.999 94 I CA -2.545 58.772 61.300 0.029 0.000 1.129 94 I CB 0.157 38.169 38.000 0.019 0.000 1.288 94 I HN 0.906 9.044 8.210 0.045 0.099 0.444 95 D N 3.571 123.986 120.400 0.025 0.000 2.792 95 D HA -0.396 4.325 4.640 0.016 -0.072 0.231 95 D C 0.042 176.360 176.300 0.029 0.000 1.160 95 D CA 1.140 55.152 54.000 0.021 0.000 0.697 95 D CB -1.555 39.253 40.800 0.014 0.000 1.070 95 D HN 0.558 8.942 8.370 0.023 0.000 0.426 96 G N -6.278 102.549 108.800 0.045 0.000 2.157 96 G HA2 -0.506 3.629 3.960 0.076 0.000 0.248 96 G HA3 -0.506 3.489 3.960 0.058 0.000 0.248 96 G C -1.117 173.813 174.900 0.051 0.000 0.979 96 G CA 0.020 45.156 45.100 0.059 0.000 0.650 96 G HN 0.446 8.736 8.290 0.048 0.029 0.529 97 T N -2.497 112.083 114.554 0.043 0.000 2.918 97 T HA 0.394 4.761 4.350 0.029 0.000 0.286 97 T C -0.788 173.932 174.700 0.033 0.000 1.026 97 T CA -2.713 59.407 62.100 0.033 0.000 1.031 97 T CB 2.614 71.496 68.868 0.024 0.000 1.046 97 T HN -0.042 8.022 8.240 0.041 0.201 0.479 98 L N 3.308 124.538 121.223 0.013 0.000 2.278 98 L HA 0.482 5.000 4.340 -0.011 -0.185 0.287 98 L C -0.039 176.818 176.870 -0.020 0.000 1.072 98 L CA -0.252 54.571 54.840 -0.028 0.000 0.819 98 L CB 0.028 42.029 42.059 -0.097 0.000 1.176 98 L HN 0.423 8.658 8.230 0.008 0.000 0.435 99 K N 3.074 123.469 120.400 -0.009 0.000 2.313 99 K HA 0.336 4.683 4.320 0.045 0.000 0.235 99 K C -1.920 174.710 176.600 0.050 0.000 1.035 99 K CA -2.869 53.434 56.287 0.027 0.000 0.868 99 K CB 3.520 36.035 32.500 0.024 0.000 1.232 99 K HN 0.384 8.518 8.250 -0.011 0.110 0.459 100 Y N 1.117 121.386 120.300 -0.051 0.000 2.341 100 Y HA -0.003 4.482 4.550 -0.108 0.000 0.337 100 Y C -1.798 174.068 175.900 -0.058 0.000 1.014 100 Y CA -0.643 57.414 58.100 -0.071 0.000 1.111 100 Y CB 2.087 40.520 38.460 -0.046 0.000 1.194 100 Y HN 0.307 8.690 8.280 0.172 0.000 0.462 101 E N 0.000 119.737 120.200 -0.771 0.000 2.725 101 E HA 0.000 4.082 4.350 -0.446 0.000 0.291 101 E CA 0.000 56.059 56.400 -0.568 0.000 0.976 101 E CB 0.000 29.535 29.700 -0.275 0.000 0.812 101 E HN 0.000 7.768 8.360 -0.766 0.132 0.440