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 2a9h_1_A DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAALISY PDALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS YGLVFAAVAT WFVGREQ 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 A HA 0.000 4.351 4.320 0.052 0.000 0.244 23 A C 0.000 177.623 177.584 0.065 0.000 1.274 23 A CA 0.000 52.070 52.037 0.055 0.000 0.836 23 A CB 0.000 19.004 19.000 0.007 0.000 0.831 24 L N 1.954 123.219 121.223 0.070 0.000 1.728 24 L HA 0.078 4.448 4.340 0.050 0.000 0.193 24 L C -0.552 176.384 176.870 0.110 0.000 1.247 24 L CA 1.529 56.421 54.840 0.087 0.000 1.304 24 L CB 0.062 42.191 42.059 0.116 0.000 2.616 24 L HN 0.380 8.611 8.230 0.002 0.000 0.504 25 H N -2.129 117.044 119.070 0.172 0.000 2.422 25 H HA -0.264 4.397 4.556 0.174 0.000 0.298 25 H C 1.343 176.896 175.328 0.375 0.000 1.098 25 H CA 3.133 59.325 56.048 0.241 0.000 1.315 25 H CB -0.355 29.566 29.762 0.264 0.000 1.382 25 H HN 0.184 8.736 8.280 0.452 0.000 0.523 26 W N -0.220 120.730 121.300 -0.583 0.000 2.463 26 W HA -0.175 4.336 4.660 -0.249 0.000 0.316 26 W C 1.555 177.963 176.519 -0.184 0.000 1.170 26 W CA 2.574 59.694 57.345 -0.375 0.000 1.355 26 W CB 0.112 29.292 29.460 -0.467 0.000 1.159 26 W HN -0.112 7.721 8.180 -0.537 0.025 0.487 27 R N -0.957 119.572 120.500 0.047 0.000 2.080 27 R HA -0.424 3.890 4.340 -0.043 0.000 0.236 27 R C 1.492 177.775 176.300 -0.030 0.000 1.137 27 R CA 2.616 58.708 56.100 -0.013 0.000 0.943 27 R CB -1.170 29.132 30.300 0.004 0.000 0.846 27 R HN -0.119 8.194 8.270 0.072 0.000 0.431 28 A N -2.107 120.716 122.820 0.004 0.000 1.927 28 A HA -0.301 4.016 4.320 -0.006 0.000 0.220 28 A C 2.012 179.583 177.584 -0.021 0.000 1.185 28 A CA 3.069 55.109 52.037 0.005 0.000 0.639 28 A CB -1.119 17.908 19.000 0.046 0.000 0.820 28 A HN 0.475 8.537 8.150 0.027 0.104 0.451 29 A N -1.684 121.119 122.820 -0.029 0.000 1.897 29 A HA -0.278 4.019 4.320 -0.038 0.000 0.215 29 A C 2.035 179.542 177.584 -0.129 0.000 1.181 29 A CA 2.631 54.626 52.037 -0.069 0.000 0.620 29 A CB -0.427 18.521 19.000 -0.086 0.000 0.821 29 A HN -0.648 7.494 8.150 -0.003 0.006 0.443 30 G N -2.326 106.370 108.800 -0.173 0.000 2.422 30 G HA2 -0.358 3.483 3.960 -0.198 0.000 0.218 30 G HA3 -0.358 3.487 3.960 -0.191 0.000 0.218 30 G C 1.241 176.067 174.900 -0.122 0.000 1.146 30 G CA 1.532 46.527 45.100 -0.176 0.000 0.769 30 G HN 0.172 8.286 8.290 -0.181 0.067 0.547 31 A N 1.685 124.448 122.820 -0.095 0.000 1.929 31 A HA -0.111 4.161 4.320 -0.080 0.000 0.216 31 A C 2.077 179.608 177.584 -0.090 0.000 1.176 31 A CA 2.476 54.465 52.037 -0.080 0.000 0.628 31 A CB -0.674 18.291 19.000 -0.059 0.000 0.816 31 A HN 0.527 8.519 8.150 -0.087 0.106 0.444 32 A N -1.204 121.562 122.820 -0.091 0.000 1.958 32 A HA -0.379 3.883 4.320 -0.096 0.000 0.221 32 A C 1.357 178.852 177.584 -0.149 0.000 1.178 32 A CA 2.901 54.873 52.037 -0.107 0.000 0.642 32 A CB -0.956 17.987 19.000 -0.095 0.000 0.816 32 A HN -0.187 7.914 8.150 -0.082 0.000 0.453 33 T N -0.846 113.616 114.554 -0.154 0.000 2.759 33 T HA -0.389 3.810 4.350 -0.252 0.000 0.269 33 T C 1.914 176.519 174.700 -0.158 0.000 1.042 33 T CA 3.889 65.880 62.100 -0.182 0.000 1.140 33 T CB -0.779 68.002 68.868 -0.145 0.000 0.864 33 T HN -0.707 7.440 8.240 -0.135 0.012 0.455 34 V N 1.415 121.255 119.914 -0.124 0.000 2.295 34 V HA -0.471 3.589 4.120 -0.101 0.000 0.246 34 V C 1.562 177.588 176.094 -0.113 0.000 1.049 34 V CA 3.873 66.109 62.300 -0.106 0.000 1.024 34 V CB -0.455 31.317 31.823 -0.086 0.000 0.648 34 V HN -0.214 7.773 8.190 -0.116 0.134 0.447 35 L N -2.102 119.051 121.223 -0.117 0.000 1.971 35 L HA -0.421 3.859 4.340 -0.099 0.000 0.215 35 L C 2.051 178.839 176.870 -0.138 0.000 1.072 35 L CA 3.560 58.331 54.840 -0.116 0.000 0.758 35 L CB -0.606 41.387 42.059 -0.111 0.000 0.889 35 L HN -0.882 7.279 8.230 -0.115 0.000 0.433 36 L N -2.047 119.068 121.223 -0.180 0.000 2.081 36 L HA -0.447 3.777 4.340 -0.193 0.000 0.212 36 L C 1.923 178.690 176.870 -0.173 0.000 1.080 36 L CA 3.013 57.726 54.840 -0.211 0.000 0.754 36 L CB -0.416 41.443 42.059 -0.333 0.000 0.893 36 L HN -0.606 7.507 8.230 -0.196 0.000 0.433 37 V N -0.786 119.037 119.914 -0.152 0.000 2.295 37 V HA -0.531 3.521 4.120 -0.113 0.000 0.246 37 V C 2.023 178.053 176.094 -0.107 0.000 1.049 37 V CA 4.591 66.820 62.300 -0.118 0.000 1.024 37 V CB -0.429 31.333 31.823 -0.100 0.000 0.648 37 V HN -0.634 7.361 8.190 -0.159 0.100 0.447 38 I N -0.476 120.030 120.570 -0.107 0.000 2.090 38 I HA -0.561 3.548 4.170 -0.102 0.000 0.236 38 I C 1.869 177.925 176.117 -0.103 0.000 1.064 38 I CA 4.666 65.906 61.300 -0.101 0.000 1.324 38 I CB -0.191 37.754 38.000 -0.092 0.000 1.044 38 I HN -0.217 7.853 8.210 -0.109 0.075 0.399 39 V N -0.980 118.871 119.914 -0.105 0.000 2.439 39 V HA -0.590 3.476 4.120 -0.090 0.000 0.253 39 V C 2.145 178.168 176.094 -0.117 0.000 1.074 39 V CA 4.157 66.394 62.300 -0.105 0.000 1.076 39 V CB -0.632 31.124 31.823 -0.113 0.000 0.664 39 V HN -0.229 7.896 8.190 -0.108 0.000 0.461 40 L N -1.034 120.112 121.223 -0.129 0.000 1.955 40 L HA -0.476 3.748 4.340 -0.193 0.000 0.213 40 L C 2.540 179.356 176.870 -0.089 0.000 1.072 40 L CA 3.284 58.040 54.840 -0.140 0.000 0.755 40 L CB -0.198 41.787 42.059 -0.124 0.000 0.888 40 L HN -0.590 7.450 8.230 -0.127 0.113 0.432 41 L N -2.687 118.498 121.223 -0.063 0.000 1.989 41 L HA -0.474 3.909 4.340 0.071 0.000 0.211 41 L C 1.983 178.845 176.870 -0.015 0.000 1.071 41 L CA 3.828 58.649 54.840 -0.032 0.000 0.749 41 L CB -0.752 41.225 42.059 -0.137 0.000 0.890 41 L HN -0.735 7.446 8.230 -0.082 0.000 0.431 42 A N -1.983 120.793 122.820 -0.075 0.000 1.859 42 A HA -0.440 3.836 4.320 -0.072 0.000 0.218 42 A C 2.111 179.732 177.584 0.061 0.000 1.209 42 A CA 3.451 55.466 52.037 -0.037 0.000 0.639 42 A CB -1.218 17.750 19.000 -0.053 0.000 0.835 42 A HN 0.064 8.154 8.150 -0.099 0.000 0.450 43 G N -2.509 106.298 108.800 0.012 0.000 2.529 43 G HA2 -0.488 3.509 3.960 0.060 0.000 0.219 43 G HA3 -0.488 3.432 3.960 -0.067 0.000 0.219 43 G C 1.382 176.364 174.900 0.138 0.000 1.177 43 G CA 2.176 47.293 45.100 0.028 0.000 0.773 43 G HN 0.098 8.258 8.290 -0.040 0.105 0.573 44 S N 4.318 120.082 115.700 0.108 0.000 2.369 44 S HA -0.366 4.296 4.470 0.320 0.000 0.225 44 S C 2.212 177.068 174.600 0.425 0.000 1.043 44 S CA 4.198 62.565 58.200 0.279 0.000 1.074 44 S CB 0.021 63.380 63.200 0.266 0.000 0.962 44 S HN -0.278 8.043 8.310 0.017 0.000 0.433 45 Y N 0.462 120.868 120.300 0.176 0.000 2.242 45 Y HA -0.287 4.487 4.550 0.374 0.000 0.291 45 Y C 2.243 178.283 175.900 0.234 0.000 1.137 45 Y CA 3.121 61.331 58.100 0.183 0.000 1.181 45 Y CB -0.295 38.124 38.460 -0.068 0.000 0.989 45 Y HN -0.248 8.406 8.280 0.624 0.000 0.527 46 L N -0.606 120.833 121.223 0.360 0.000 2.017 46 L HA -0.468 4.073 4.340 0.334 0.000 0.208 46 L C 2.023 179.146 176.870 0.422 0.000 1.073 46 L CA 3.287 58.332 54.840 0.342 0.000 0.745 46 L CB -0.214 41.995 42.059 0.250 0.000 0.894 46 L HN 0.350 8.572 8.230 0.326 0.203 0.432 47 A N -1.636 121.431 122.820 0.412 0.000 1.897 47 A HA -0.239 4.351 4.320 0.451 0.000 0.215 47 A C 1.987 179.732 177.584 0.268 0.000 1.181 47 A CA 3.010 55.290 52.037 0.404 0.000 0.620 47 A CB -0.615 18.700 19.000 0.524 0.000 0.821 47 A HN 0.521 8.805 8.150 0.403 0.107 0.443 48 V N 0.545 120.622 119.914 0.272 0.000 2.231 48 V HA -0.378 4.028 4.120 0.060 -0.249 0.250 48 V C 2.567 178.712 176.094 0.085 0.000 1.058 48 V CA 4.593 66.977 62.300 0.140 0.000 1.022 48 V CB -0.379 31.540 31.823 0.160 0.000 0.640 48 V HN 0.140 8.548 8.190 0.364 0.000 0.445 49 L N -4.498 116.818 121.223 0.154 0.000 2.137 49 L HA -0.289 4.086 4.340 0.058 0.000 0.213 49 L C 0.673 177.540 176.870 -0.005 0.000 1.085 49 L CA 3.289 58.179 54.840 0.083 0.000 0.760 49 L CB -1.233 40.898 42.059 0.119 0.000 0.893 49 L HN -0.497 7.881 8.230 0.246 0.000 0.434 50 A N -1.256 121.575 122.820 0.020 0.000 1.864 50 A HA -0.181 4.042 4.320 -0.161 0.000 0.213 50 A C 1.925 179.488 177.584 -0.034 0.000 1.266 50 A CA 1.788 53.792 52.037 -0.055 0.000 0.612 50 A CB -0.064 18.953 19.000 0.028 0.000 0.940 50 A HN -0.511 7.562 8.150 0.121 0.150 0.463 51 E N -0.854 119.343 120.200 -0.004 0.000 2.187 51 E HA -0.397 3.908 4.350 -0.074 0.000 0.199 51 E C 2.705 179.254 176.600 -0.085 0.000 1.004 51 E CA 2.726 59.084 56.400 -0.069 0.000 0.813 51 E CB -0.453 29.169 29.700 -0.129 0.000 0.736 51 E HN 0.271 8.567 8.360 0.055 0.098 0.468 52 R N 0.568 121.025 120.500 -0.072 0.000 2.113 52 R HA -0.264 4.015 4.340 -0.102 0.000 0.244 52 R C 1.649 177.901 176.300 -0.080 0.000 1.142 52 R CA 2.332 58.379 56.100 -0.087 0.000 0.953 52 R CB 0.021 30.268 30.300 -0.087 0.000 0.860 52 R HN 0.424 8.528 8.270 -0.047 0.137 0.438 53 G N -2.649 106.106 108.800 -0.075 0.000 4.294 53 G HA2 0.179 4.100 3.960 -0.066 0.000 0.301 53 G HA3 0.179 4.097 3.960 -0.071 0.000 0.301 53 G C -1.833 173.026 174.900 -0.069 0.000 1.321 53 G CA -0.431 44.627 45.100 -0.070 0.000 1.190 53 G HN -0.352 7.801 8.290 -0.074 0.092 0.600 54 A N 0.906 123.685 122.820 -0.070 0.000 2.610 54 A HA 0.430 4.717 4.320 -0.055 0.000 0.291 54 A C -2.916 174.624 177.584 -0.073 0.000 1.086 54 A CA -1.497 50.501 52.037 -0.064 0.000 0.677 54 A CB 0.638 19.602 19.000 -0.059 0.000 1.278 54 A HN -0.551 7.486 8.150 -0.076 0.067 0.414 55 P HA 0.045 4.427 4.420 -0.062 0.000 0.264 55 P C -0.863 176.371 177.300 -0.109 0.000 1.537 55 P CA -0.110 62.950 63.100 -0.067 0.000 1.189 55 P CB -1.183 30.492 31.700 -0.041 0.000 1.687 56 G N 1.048 109.760 108.800 -0.146 0.000 3.140 56 G HA2 0.458 4.227 3.960 -0.318 0.000 0.271 56 G HA3 0.458 4.253 3.960 -0.274 0.000 0.271 56 G C -1.527 173.229 174.900 -0.241 0.000 1.370 56 G CA -1.181 43.766 45.100 -0.254 0.000 1.014 56 G HN -0.635 7.582 8.290 -0.121 0.000 0.541 57 A N -0.803 121.802 122.820 -0.360 0.000 1.823 57 A HA -0.061 4.215 4.320 -0.072 0.000 0.214 57 A C -0.295 177.223 177.584 -0.109 0.000 1.225 57 A CA 2.428 54.353 52.037 -0.186 0.000 0.604 57 A CB 0.669 19.567 19.000 -0.170 0.000 0.878 57 A HN 0.127 7.951 8.150 -0.543 0.000 0.450 58 A N -4.734 118.005 122.820 -0.135 0.000 2.683 58 A HA 0.105 4.375 4.320 -0.082 0.000 0.207 58 A C -1.009 176.520 177.584 -0.092 0.000 0.945 58 A CA 0.404 52.392 52.037 -0.081 0.000 1.233 58 A CB -0.101 18.888 19.000 -0.018 0.000 1.227 58 A HN 0.117 8.140 8.150 -0.212 0.000 0.470 59 L N 0.549 121.667 121.223 -0.176 0.000 2.934 59 L HA 0.203 4.502 4.340 -0.068 0.000 0.233 59 L C -0.284 176.515 176.870 -0.119 0.000 1.358 59 L CA -0.365 54.376 54.840 -0.166 0.000 1.233 59 L CB -2.280 39.544 42.059 -0.393 0.000 1.594 59 L HN 0.131 8.222 8.230 -0.232 0.000 0.439 60 I N -6.623 113.877 120.570 -0.115 0.000 3.081 60 I HA 0.261 4.354 4.170 -0.128 0.000 0.274 60 I C -0.195 175.785 176.117 -0.229 0.000 1.178 60 I CA 0.268 61.483 61.300 -0.141 0.000 1.460 60 I CB 1.523 39.448 38.000 -0.125 0.000 1.137 60 I HN -0.763 7.299 8.210 -0.101 0.088 0.443 61 S N -0.465 115.099 115.700 -0.227 0.000 2.621 61 S HA 0.242 4.306 4.470 -0.677 0.000 0.302 61 S C 0.263 174.687 174.600 -0.294 0.000 1.093 61 S CA -1.223 56.742 58.200 -0.392 0.000 1.017 61 S CB 3.023 66.074 63.200 -0.248 0.000 1.077 61 S HN -0.607 7.620 8.310 -0.138 0.000 0.517 62 Y N 2.636 122.850 120.300 -0.143 0.000 2.163 62 Y HA -0.081 4.376 4.550 -0.155 0.000 0.288 62 Y C 0.428 176.330 175.900 0.004 0.000 1.136 62 Y CA 4.756 62.745 58.100 -0.184 0.000 1.147 62 Y CB -3.264 34.884 38.460 -0.520 0.000 0.987 62 Y HN 0.731 8.344 8.280 -1.112 0.000 0.509 63 P HA -0.256 4.259 4.420 0.159 0.000 0.218 63 P C 0.499 177.890 177.300 0.151 0.000 1.146 63 P CA 2.810 65.988 63.100 0.130 0.000 0.820 63 P CB -0.644 31.094 31.700 0.063 0.000 0.778 64 D N -4.396 116.091 120.400 0.145 0.000 2.369 64 D HA 0.045 4.813 4.640 0.213 0.000 0.231 64 D C 1.088 177.632 176.300 0.406 0.000 0.967 64 D CA 2.308 56.441 54.000 0.222 0.000 0.905 64 D CB 0.492 41.362 40.800 0.116 0.000 1.044 64 D HN -0.764 7.620 8.370 0.088 0.039 0.487 65 A N 0.927 123.947 122.820 0.334 0.000 1.883 65 A HA -0.229 4.476 4.320 0.642 0.000 0.217 65 A C 1.972 179.863 177.584 0.512 0.000 1.186 65 A CA 3.144 55.498 52.037 0.529 0.000 0.624 65 A CB -0.518 18.752 19.000 0.450 0.000 0.822 65 A HN 0.091 8.366 8.150 0.209 0.000 0.444 66 L N -2.637 118.796 121.223 0.349 0.000 2.051 66 L HA -0.344 4.096 4.340 0.167 0.000 0.214 66 L C 2.104 179.098 176.870 0.206 0.000 1.076 66 L CA 2.802 57.786 54.840 0.241 0.000 0.758 66 L CB -0.361 41.850 42.059 0.255 0.000 0.890 66 L HN 0.402 8.709 8.230 0.327 0.119 0.433 67 W N -1.797 119.588 121.300 0.143 0.000 2.363 67 W HA -0.280 4.430 4.660 0.084 0.000 0.296 67 W C 0.646 177.265 176.519 0.166 0.000 1.212 67 W CA 2.313 59.731 57.345 0.122 0.000 1.260 67 W CB -0.696 28.826 29.460 0.103 0.000 1.131 67 W HN -0.748 7.723 8.180 0.498 0.008 0.530 68 W N 1.628 122.702 121.300 -0.376 0.000 2.381 68 W HA -0.415 3.695 4.660 -0.917 0.000 0.301 68 W C 1.174 177.526 176.519 -0.277 0.000 1.205 68 W CA 3.605 60.667 57.345 -0.471 0.000 1.285 68 W CB -0.405 28.996 29.460 -0.098 0.000 1.133 68 W HN -0.326 7.976 8.180 0.401 0.119 0.521 69 S N 1.547 116.734 115.700 -0.855 0.000 2.368 69 S HA -0.459 3.129 4.470 -1.470 0.000 0.225 69 S C 2.055 176.351 174.600 -0.507 0.000 1.030 69 S CA 4.598 62.214 58.200 -0.974 0.000 0.999 69 S CB -0.267 62.523 63.200 -0.683 0.000 0.844 69 S HN -0.150 7.912 8.310 -0.415 0.000 0.459 70 V N 2.119 121.839 119.914 -0.324 0.000 2.255 70 V HA -0.605 3.428 4.120 -0.144 0.000 0.247 70 V C 1.646 177.623 176.094 -0.194 0.000 1.051 70 V CA 4.752 66.941 62.300 -0.187 0.000 1.018 70 V CB -0.232 31.549 31.823 -0.071 0.000 0.641 70 V HN -0.483 7.539 8.190 -0.279 0.000 0.445 71 E N -1.502 118.506 120.200 -0.320 0.000 2.051 71 E HA -0.282 3.987 4.350 -0.135 0.000 0.192 71 E C 2.724 179.225 176.600 -0.165 0.000 0.991 71 E CA 3.000 59.257 56.400 -0.238 0.000 0.799 71 E CB -0.723 28.770 29.700 -0.345 0.000 0.748 71 E HN -0.661 7.410 8.360 -0.482 0.000 0.449 72 T N 2.021 116.444 114.554 -0.219 0.000 2.803 72 T HA -0.320 3.994 4.350 -0.060 0.000 0.269 72 T C 2.211 176.836 174.700 -0.125 0.000 1.052 72 T CA 4.054 66.064 62.100 -0.149 0.000 1.136 72 T CB -0.661 68.068 68.868 -0.231 0.000 0.864 72 T HN 0.014 8.051 8.240 -0.339 0.000 0.467 73 A N -0.151 122.580 122.820 -0.148 0.000 1.968 73 A HA -0.014 4.389 4.320 -0.088 -0.136 0.217 73 A C 0.552 178.179 177.584 0.072 0.000 1.169 73 A CA 2.302 54.295 52.037 -0.073 0.000 0.638 73 A CB -0.340 18.592 19.000 -0.113 0.000 0.812 73 A HN -0.165 7.738 8.150 -0.209 0.121 0.446 74 T N -1.562 113.030 114.554 0.063 0.000 3.273 74 T HA 0.011 4.459 4.350 0.163 0.000 0.254 74 T C -0.946 173.711 174.700 -0.072 0.000 1.002 74 T CA -0.717 61.413 62.100 0.052 0.000 0.913 74 T CB -0.393 68.481 68.868 0.012 0.000 1.056 74 T HN -0.676 7.421 8.240 -0.014 0.134 0.576 75 T N -3.269 111.254 114.554 -0.052 0.000 3.935 75 T HA -0.472 3.849 4.350 -0.049 0.000 0.346 75 T C -1.096 173.551 174.700 -0.088 0.000 0.758 75 T CA 1.665 63.725 62.100 -0.066 0.000 1.874 75 T CB -2.058 66.763 68.868 -0.078 0.000 1.875 75 T HN -0.428 7.697 8.240 -0.026 0.099 0.802 76 V N -0.000 119.854 119.914 -0.099 0.000 2.423 76 V HA -0.045 3.968 4.120 -0.178 0.000 0.233 76 V C 0.614 176.630 176.094 -0.131 0.000 1.067 76 V CA 1.307 63.515 62.300 -0.154 0.000 1.073 76 V CB 0.608 32.329 31.823 -0.171 0.000 0.715 76 V HN 0.300 8.321 8.190 -0.086 0.117 0.485 77 G N -0.568 108.195 108.800 -0.060 0.000 2.374 77 G HA2 -0.335 3.691 3.960 0.110 0.000 0.289 77 G HA3 -0.335 3.656 3.960 0.051 0.000 0.289 77 G C 0.127 175.065 174.900 0.063 0.000 1.004 77 G CA 0.477 45.603 45.100 0.044 0.000 1.292 77 G HN 0.034 8.160 8.290 -0.071 0.121 0.502 78 Y N -0.810 119.523 120.300 0.055 0.000 2.040 78 Y HA -0.427 4.184 4.550 0.101 0.000 0.275 78 Y C 1.296 177.266 175.900 0.116 0.000 1.171 78 Y CA 2.021 60.197 58.100 0.126 0.000 1.123 78 Y CB 0.160 38.781 38.460 0.269 0.000 0.963 78 Y HN -0.138 8.338 8.280 0.326 0.000 0.493 79 G N -4.348 104.642 108.800 0.318 0.000 2.797 79 G HA2 -0.289 3.753 3.960 0.137 0.000 0.195 79 G HA3 -0.289 3.752 3.960 0.135 0.000 0.195 79 G C -0.712 174.324 174.900 0.226 0.000 1.026 79 G CA -0.300 44.916 45.100 0.192 0.000 0.759 79 G HN -0.245 8.277 8.290 0.387 0.000 0.475 80 D N 0.802 121.375 120.400 0.289 0.000 2.106 80 D HA -0.214 4.537 4.640 0.185 0.000 0.191 80 D C 0.143 176.604 176.300 0.268 0.000 0.997 80 D CA 1.466 55.616 54.000 0.251 0.000 0.834 80 D CB -0.073 40.877 40.800 0.250 0.000 0.956 80 D HN 0.072 8.656 8.370 0.358 0.000 0.448 81 L N -0.009 121.411 121.223 0.328 0.000 2.301 81 L HA 0.031 4.446 4.340 0.126 0.000 0.278 81 L C -1.764 175.151 176.870 0.075 0.000 1.022 81 L CA -0.468 54.493 54.840 0.201 0.000 0.854 81 L CB 0.323 42.565 42.059 0.304 0.000 1.226 81 L HN -0.610 7.874 8.230 0.423 0.000 0.429 82 Y N 2.140 122.343 120.300 -0.161 0.000 2.536 82 Y HA 0.449 4.834 4.550 -0.274 0.000 0.347 82 Y C -2.576 173.124 175.900 -0.334 0.000 1.000 82 Y CA -4.052 53.915 58.100 -0.221 0.000 1.051 82 Y CB 1.001 39.429 38.460 -0.055 0.000 1.259 82 Y HN -0.290 8.072 8.280 0.137 0.000 0.468 83 P HA 0.268 4.449 4.420 -0.654 -0.154 0.274 83 P C -1.086 175.917 177.300 -0.495 0.000 1.237 83 P CA -0.607 62.172 63.100 -0.535 0.000 0.793 83 P CB 1.666 33.229 31.700 -0.228 0.000 0.977 84 V N -0.948 118.754 119.914 -0.353 0.000 3.177 84 V HA 0.063 4.120 4.120 -0.104 0.000 0.220 84 V C -0.577 175.476 176.094 -0.068 0.000 1.395 84 V CA 0.919 63.096 62.300 -0.205 0.000 1.317 84 V CB 2.161 33.824 31.823 -0.265 0.000 1.148 84 V HN 0.810 9.225 8.190 -0.307 -0.410 0.499 85 T N 1.469 115.984 114.554 -0.064 0.000 2.813 85 T HA 0.016 4.377 4.350 0.019 0.000 0.297 85 T C 0.754 175.501 174.700 0.078 0.000 1.036 85 T CA 1.117 63.227 62.100 0.017 0.000 1.044 85 T CB 1.052 69.935 68.868 0.024 0.000 0.993 85 T HN -0.877 7.654 8.240 -0.119 -0.363 0.535 86 L N 3.198 124.498 121.223 0.128 0.000 1.978 86 L HA -0.327 4.069 4.340 0.093 0.000 0.218 86 L C 1.500 178.482 176.870 0.186 0.000 1.075 86 L CA 4.999 59.931 54.840 0.153 0.000 0.767 86 L CB -0.153 42.029 42.059 0.207 0.000 0.890 86 L HN 0.477 8.778 8.230 0.119 0.000 0.434 87 W N -2.231 119.079 121.300 0.017 0.000 2.315 87 W HA -0.438 4.251 4.660 0.047 0.000 0.323 87 W C 1.968 178.522 176.519 0.059 0.000 1.233 87 W CA 3.928 61.296 57.345 0.038 0.000 1.267 87 W CB -0.862 28.618 29.460 0.034 0.000 1.160 87 W HN 0.272 8.780 8.180 0.545 0.000 0.474 88 G N -2.626 106.322 108.800 0.247 0.000 2.469 88 G HA2 -0.447 3.616 3.960 0.172 0.000 0.219 88 G HA3 -0.447 3.763 3.960 -0.035 -0.271 0.219 88 G C 1.777 176.745 174.900 0.115 0.000 1.150 88 G CA 1.890 47.053 45.100 0.105 0.000 0.763 88 G HN 0.159 8.604 8.290 0.259 0.000 0.561 89 R N 0.809 121.356 120.500 0.078 0.000 2.075 89 R HA -0.289 4.122 4.340 0.118 0.000 0.232 89 R C 1.983 178.341 176.300 0.096 0.000 1.126 89 R CA 3.456 59.611 56.100 0.093 0.000 0.963 89 R CB 0.019 30.357 30.300 0.062 0.000 0.858 89 R HN 0.201 8.401 8.270 0.070 0.111 0.435 90 C N 0.127 119.446 119.300 0.031 0.000 2.413 90 C HA -0.412 4.021 4.460 -0.045 0.000 0.276 90 C C 1.888 176.871 174.990 -0.010 0.000 1.248 90 C CA 5.433 64.419 59.018 -0.053 0.000 1.742 90 C CB -0.406 27.196 27.740 -0.231 0.000 2.017 90 C HN 0.479 8.538 8.230 0.030 0.188 0.481 91 V N 0.204 120.166 119.914 0.081 0.000 2.343 91 V HA -0.598 3.532 4.120 0.018 0.000 0.247 91 V C 1.286 177.443 176.094 0.105 0.000 1.051 91 V CA 4.734 67.106 62.300 0.121 0.000 1.036 91 V CB -0.281 31.738 31.823 0.326 0.000 0.654 91 V HN -0.152 8.099 8.190 0.118 0.010 0.451 92 A N -0.376 122.610 122.820 0.276 0.000 1.892 92 A HA -0.298 4.108 4.320 0.143 0.000 0.218 92 A C 2.241 179.862 177.584 0.062 0.000 1.188 92 A CA 3.219 55.392 52.037 0.227 0.000 0.631 92 A CB -0.985 18.230 19.000 0.359 0.000 0.822 92 A HN -0.629 7.665 8.150 0.378 0.083 0.447 93 V N -1.486 118.458 119.914 0.050 0.000 2.358 93 V HA -0.436 3.690 4.120 0.009 0.000 0.246 93 V C 2.001 178.077 176.094 -0.029 0.000 1.047 93 V CA 4.711 67.014 62.300 0.006 0.000 1.035 93 V CB -0.115 31.708 31.823 -0.000 0.000 0.658 93 V HN -0.660 7.574 8.190 0.073 0.000 0.452 94 V N 0.075 119.964 119.914 -0.041 0.000 2.343 94 V HA -0.385 3.697 4.120 -0.063 0.000 0.247 94 V C 2.293 178.337 176.094 -0.084 0.000 1.051 94 V CA 3.545 65.806 62.300 -0.065 0.000 1.036 94 V CB -1.182 30.597 31.823 -0.073 0.000 0.654 94 V HN -0.286 7.819 8.190 -0.028 0.069 0.451 95 V N 0.270 120.119 119.914 -0.107 0.000 2.548 95 V HA -0.399 3.632 4.120 -0.149 0.000 0.249 95 V C 1.568 177.585 176.094 -0.127 0.000 1.055 95 V CA 3.108 65.316 62.300 -0.154 0.000 1.065 95 V CB -0.515 31.149 31.823 -0.265 0.000 0.681 95 V HN 0.547 8.571 8.190 -0.094 0.109 0.462 96 M N 0.060 119.606 119.600 -0.090 0.000 2.067 96 M HA -0.357 4.221 4.480 -0.067 -0.138 0.260 96 M C 2.435 178.700 176.300 -0.058 0.000 1.069 96 M CA 4.659 59.922 55.300 -0.062 0.000 1.117 96 M CB 0.322 32.903 32.600 -0.033 0.000 1.334 96 M HN -0.210 7.924 8.290 -0.076 0.110 0.407 97 V N -3.465 116.415 119.914 -0.057 0.000 2.407 97 V HA -0.477 3.615 4.120 -0.047 0.000 0.248 97 V C 1.340 177.391 176.094 -0.072 0.000 1.055 97 V CA 4.036 66.303 62.300 -0.055 0.000 1.049 97 V CB -0.708 31.085 31.823 -0.050 0.000 0.662 97 V HN -0.171 7.986 8.190 -0.055 0.000 0.455 98 A N 0.274 123.041 122.820 -0.089 0.000 1.873 98 A HA -0.256 4.002 4.320 -0.103 0.000 0.215 98 A C 1.923 179.418 177.584 -0.147 0.000 1.186 98 A CA 3.194 55.164 52.037 -0.113 0.000 0.616 98 A CB -0.748 18.180 19.000 -0.120 0.000 0.823 98 A HN -0.472 7.613 8.150 -0.089 0.012 0.442 99 G N -1.227 107.487 108.800 -0.142 0.000 2.418 99 G HA2 -0.315 3.458 3.960 -0.312 0.000 0.217 99 G HA3 -0.315 3.762 3.960 -0.095 -0.174 0.217 99 G C 1.429 176.271 174.900 -0.097 0.000 1.158 99 G CA 1.878 46.874 45.100 -0.173 0.000 0.771 99 G HN 0.175 8.283 8.290 -0.121 0.110 0.545 100 I N 2.052 122.608 120.570 -0.023 0.000 2.252 100 I HA -0.496 3.726 4.170 0.086 0.000 0.245 100 I C 1.864 177.953 176.117 -0.047 0.000 1.102 100 I CA 4.084 65.385 61.300 0.002 0.000 1.385 100 I CB 0.016 37.998 38.000 -0.030 0.000 1.064 100 I HN 0.204 8.388 8.210 -0.044 0.000 0.414 101 T N 2.617 117.126 114.554 -0.074 0.000 2.684 101 T HA -0.445 3.871 4.350 -0.056 0.000 0.267 101 T C 2.341 176.983 174.700 -0.096 0.000 1.036 101 T CA 5.722 67.777 62.100 -0.075 0.000 1.148 101 T CB -0.376 68.448 68.868 -0.074 0.000 0.863 101 T HN -0.028 8.166 8.240 -0.077 0.000 0.436 102 S N 2.073 117.674 115.700 -0.165 0.000 2.368 102 S HA -0.261 4.116 4.470 -0.155 0.000 0.225 102 S C 2.017 176.498 174.600 -0.198 0.000 1.030 102 S CA 3.917 61.985 58.200 -0.220 0.000 0.999 102 S CB -0.258 62.734 63.200 -0.346 0.000 0.844 102 S HN -0.175 8.024 8.310 -0.185 0.000 0.459 103 Y N 1.250 121.461 120.300 -0.149 0.000 2.263 103 Y HA -0.243 4.213 4.550 -0.157 0.000 0.292 103 Y C 2.213 177.948 175.900 -0.275 0.000 1.130 103 Y CA 2.128 60.096 58.100 -0.221 0.000 1.179 103 Y CB -0.429 37.847 38.460 -0.307 0.000 0.998 103 Y HN -0.394 7.685 8.280 -0.214 0.073 0.532 104 G N -0.581 108.174 108.800 -0.074 0.000 2.459 104 G HA2 -0.397 3.464 3.960 -0.164 0.000 0.217 104 G HA3 -0.397 3.532 3.960 -0.051 0.000 0.217 104 G C 0.992 175.916 174.900 0.039 0.000 1.183 104 G CA 2.114 47.172 45.100 -0.070 0.000 0.776 104 G HN 0.638 8.704 8.290 -0.053 0.192 0.552 105 L N 0.334 121.571 121.223 0.024 0.000 2.129 105 L HA -0.388 3.991 4.340 0.064 0.000 0.212 105 L C 2.322 179.248 176.870 0.093 0.000 1.087 105 L CA 3.383 58.253 54.840 0.050 0.000 0.757 105 L CB -0.274 41.791 42.059 0.009 0.000 0.896 105 L HN -0.403 7.820 8.230 -0.012 0.000 0.434 106 V N -1.083 118.895 119.914 0.107 0.000 2.379 106 V HA -0.479 3.686 4.120 0.075 0.000 0.245 106 V C 2.217 178.476 176.094 0.275 0.000 1.044 106 V CA 4.153 66.546 62.300 0.154 0.000 1.036 106 V CB -0.237 31.696 31.823 0.183 0.000 0.664 106 V HN -0.903 7.214 8.190 0.076 0.118 0.453 107 F N -0.124 119.836 119.950 0.018 0.000 2.134 107 F HA -0.350 4.156 4.527 -0.034 0.000 0.299 107 F C 1.992 177.775 175.800 -0.028 0.000 1.097 107 F CA 2.251 60.243 58.000 -0.014 0.000 1.264 107 F CB -1.099 37.899 39.000 -0.004 0.000 1.001 107 F HN -0.517 7.940 8.300 0.403 0.085 0.479 108 A N -1.815 121.126 122.820 0.202 0.000 1.970 108 A HA -0.197 4.170 4.320 0.078 0.000 0.216 108 A C 1.505 179.166 177.584 0.129 0.000 1.170 108 A CA 2.370 54.478 52.037 0.119 0.000 0.645 108 A CB -0.861 18.206 19.000 0.112 0.000 0.816 108 A HN 0.167 8.453 8.150 0.227 0.000 0.447 109 A N -0.138 122.795 122.820 0.187 0.000 1.892 109 A HA -0.235 4.325 4.320 0.400 0.000 0.218 109 A C 1.896 179.731 177.584 0.419 0.000 1.188 109 A CA 3.074 55.310 52.037 0.332 0.000 0.631 109 A CB -0.551 18.610 19.000 0.267 0.000 0.822 109 A HN 0.063 8.132 8.150 0.172 0.184 0.447 110 V N -5.155 114.879 119.914 0.201 0.000 2.490 110 V HA -0.455 4.003 4.120 0.562 0.000 0.250 110 V C 1.567 177.427 176.094 -0.390 0.000 1.061 110 V CA 3.490 65.788 62.300 -0.003 0.000 1.064 110 V CB -1.272 30.291 31.823 -0.433 0.000 0.670 110 V HN -0.411 7.847 8.190 0.114 0.000 0.461 111 A N 0.425 123.088 122.820 -0.261 0.000 1.877 111 A HA -0.329 3.838 4.320 -0.256 0.000 0.216 111 A C 1.872 179.448 177.584 -0.013 0.000 1.186 111 A CA 3.290 55.229 52.037 -0.163 0.000 0.620 111 A CB -0.696 18.260 19.000 -0.073 0.000 0.822 111 A HN -0.405 7.544 8.150 -0.145 0.114 0.443 112 T N 0.478 115.040 114.554 0.014 0.000 2.684 112 T HA -0.413 3.899 4.350 -0.063 0.000 0.267 112 T C 1.762 176.397 174.700 -0.107 0.000 1.036 112 T CA 4.652 66.704 62.100 -0.080 0.000 1.148 112 T CB -0.155 68.608 68.868 -0.174 0.000 0.863 112 T HN -0.295 7.979 8.240 0.056 0.000 0.436 113 W N 1.974 123.162 121.300 -0.187 0.000 2.436 113 W HA -0.293 4.198 4.660 -0.281 0.000 0.284 113 W C 1.026 177.641 176.519 0.159 0.000 1.225 113 W CA 2.019 59.308 57.345 -0.093 0.000 1.271 113 W CB -0.186 29.283 29.460 0.015 0.000 1.114 113 W HN -0.510 7.832 8.180 0.270 0.000 0.559 114 F N -1.836 117.913 119.950 -0.334 0.000 2.216 114 F HA -0.272 3.739 4.527 -0.861 0.000 0.300 114 F C 1.579 177.182 175.800 -0.329 0.000 1.085 114 F CA 2.035 59.739 58.000 -0.494 0.000 1.326 114 F CB -0.519 38.311 39.000 -0.282 0.000 1.027 114 F HN -0.134 8.108 8.300 0.255 0.211 0.497 115 V N -4.108 115.796 119.914 -0.016 0.000 2.548 115 V HA -0.181 3.910 4.120 -0.048 0.000 0.249 115 V C 1.476 177.524 176.094 -0.075 0.000 1.055 115 V CA 2.774 65.046 62.300 -0.047 0.000 1.065 115 V CB -0.236 31.570 31.823 -0.028 0.000 0.681 115 V HN -0.755 7.326 8.190 0.023 0.122 0.462 116 G N -0.031 108.723 108.800 -0.077 0.000 3.506 116 G HA2 0.039 3.975 3.960 -0.039 0.000 0.268 116 G HA3 0.039 3.998 3.960 -0.002 0.000 0.268 116 G C -1.388 173.474 174.900 -0.062 0.000 0.959 116 G CA -0.068 45.007 45.100 -0.043 0.000 1.823 116 G HN -0.742 7.375 8.290 -0.075 0.128 0.615 117 R N 0.496 120.927 120.500 -0.114 0.000 2.442 117 R HA 0.101 4.405 4.340 -0.061 0.000 0.312 117 R C 0.239 176.466 176.300 -0.121 0.000 0.869 117 R CA -0.112 55.911 56.100 -0.128 0.000 1.043 117 R CB 0.285 30.425 30.300 -0.266 0.000 1.433 117 R HN -0.574 7.573 8.270 -0.111 0.056 0.634 118 E N 0.215 120.364 120.200 -0.085 0.000 2.086 118 E HA -0.366 3.932 4.350 -0.087 0.000 0.200 118 E C 0.490 177.049 176.600 -0.067 0.000 1.012 118 E CA 1.604 57.959 56.400 -0.074 0.000 0.812 118 E CB -0.456 29.214 29.700 -0.051 0.000 0.743 118 E HN 0.405 8.723 8.360 -0.069 0.000 0.453 119 Q N 0.000 119.769 119.800 -0.051 0.000 2.315 119 Q HA 0.000 4.315 4.340 -0.042 0.000 0.214 119 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 119 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 119 Q HN 0.000 8.241 8.270 -0.044 0.003 0.481