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_C 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 4.354 4.320 0.057 0.000 0.244 23 A C 0.000 177.614 177.584 0.050 0.000 1.274 23 A CA 0.000 52.060 52.037 0.039 0.000 0.836 23 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 24 L N 2.195 123.459 121.223 0.069 0.000 1.791 24 L HA 0.181 4.551 4.340 0.050 0.000 0.194 24 L C -0.364 176.571 176.870 0.109 0.000 1.229 24 L CA 1.561 56.453 54.840 0.086 0.000 1.234 24 L CB 0.285 42.413 42.059 0.115 0.000 2.550 24 L HN 0.400 8.668 8.230 0.063 0.000 0.511 25 H N -2.331 116.841 119.070 0.171 0.000 2.422 25 H HA -0.269 4.391 4.556 0.174 0.000 0.298 25 H C 1.423 176.976 175.328 0.375 0.000 1.098 25 H CA 3.119 59.311 56.048 0.240 0.000 1.315 25 H CB -0.418 29.502 29.762 0.263 0.000 1.382 25 H HN 0.194 8.745 8.280 0.452 0.000 0.523 26 W N -0.221 120.728 121.300 -0.584 0.000 2.463 26 W HA -0.175 4.335 4.660 -0.250 0.000 0.316 26 W C 1.553 177.961 176.519 -0.185 0.000 1.170 26 W CA 2.579 59.699 57.345 -0.376 0.000 1.355 26 W CB 0.112 29.291 29.460 -0.468 0.000 1.159 26 W HN -0.112 7.721 8.180 -0.538 0.025 0.487 27 R N -0.961 119.567 120.500 0.047 0.000 2.080 27 R HA -0.425 3.889 4.340 -0.044 0.000 0.236 27 R C 1.492 177.774 176.300 -0.030 0.000 1.137 27 R CA 2.619 58.711 56.100 -0.013 0.000 0.943 27 R CB -1.171 29.131 30.300 0.004 0.000 0.846 27 R HN -0.119 8.194 8.270 0.071 0.000 0.431 28 A N -2.110 120.712 122.820 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 -0.022 0.000 1.185 28 A CA 3.070 55.110 52.037 0.005 0.000 0.639 28 A CB -1.120 17.907 19.000 0.045 0.000 0.820 28 A HN 0.475 8.538 8.150 0.027 0.104 0.451 29 A N -1.684 121.118 122.820 -0.029 0.000 1.897 29 A HA -0.278 4.019 4.320 -0.039 0.000 0.215 29 A C 2.035 179.541 177.584 -0.130 0.000 1.181 29 A CA 2.631 54.626 52.037 -0.070 0.000 0.620 29 A CB -0.427 18.521 19.000 -0.087 0.000 0.821 29 A HN -0.648 7.494 8.150 -0.004 0.006 0.443 30 G N -2.335 106.360 108.800 -0.174 0.000 2.422 30 G HA2 -0.361 3.480 3.960 -0.199 0.000 0.218 30 G HA3 -0.361 3.484 3.960 -0.192 0.000 0.218 30 G C 1.207 176.034 174.900 -0.123 0.000 1.146 30 G CA 1.526 46.520 45.100 -0.177 0.000 0.769 30 G HN 0.166 8.279 8.290 -0.182 0.067 0.547 31 A N 1.525 124.288 122.820 -0.096 0.000 1.929 31 A HA -0.115 4.157 4.320 -0.081 0.000 0.216 31 A C 2.091 179.620 177.584 -0.091 0.000 1.176 31 A CA 2.454 54.442 52.037 -0.081 0.000 0.628 31 A CB -0.681 18.284 19.000 -0.059 0.000 0.816 31 A HN 0.510 8.501 8.150 -0.088 0.106 0.444 32 A N -1.217 121.548 122.820 -0.092 0.000 1.958 32 A HA -0.380 3.881 4.320 -0.097 0.000 0.221 32 A C 1.666 179.160 177.584 -0.150 0.000 1.178 32 A CA 2.824 54.796 52.037 -0.108 0.000 0.642 32 A CB -0.924 18.018 19.000 -0.096 0.000 0.816 32 A HN -0.145 7.956 8.150 -0.083 0.000 0.453 33 T N -0.815 113.646 114.554 -0.155 0.000 2.759 33 T HA -0.386 3.812 4.350 -0.254 0.000 0.269 33 T C 1.800 176.404 174.700 -0.160 0.000 1.042 33 T CA 3.686 65.676 62.100 -0.183 0.000 1.140 33 T CB -0.730 68.050 68.868 -0.147 0.000 0.864 33 T HN -0.643 7.503 8.240 -0.136 0.012 0.455 34 V N 1.764 121.602 119.914 -0.125 0.000 2.295 34 V HA -0.390 3.669 4.120 -0.102 0.000 0.246 34 V C 1.788 177.814 176.094 -0.114 0.000 1.049 34 V CA 3.215 65.451 62.300 -0.107 0.000 1.024 34 V CB -1.019 30.752 31.823 -0.087 0.000 0.648 34 V HN -0.081 7.904 8.190 -0.117 0.134 0.447 35 L N -2.066 119.086 121.223 -0.117 0.000 1.971 35 L HA -0.418 3.863 4.340 -0.099 0.000 0.215 35 L C 2.118 178.905 176.870 -0.138 0.000 1.072 35 L CA 3.790 58.560 54.840 -0.116 0.000 0.758 35 L CB -0.579 41.413 42.059 -0.111 0.000 0.889 35 L HN -0.924 7.237 8.230 -0.115 0.000 0.433 36 L N -1.861 119.254 121.223 -0.181 0.000 2.081 36 L HA -0.424 3.799 4.340 -0.195 0.000 0.212 36 L C 1.937 178.702 176.870 -0.175 0.000 1.080 36 L CA 3.037 57.749 54.840 -0.213 0.000 0.754 36 L CB -0.364 41.494 42.059 -0.335 0.000 0.893 36 L HN -0.594 7.518 8.230 -0.197 0.000 0.433 37 V N -0.600 119.222 119.914 -0.154 0.000 2.295 37 V HA -0.496 3.555 4.120 -0.115 0.000 0.246 37 V C 1.871 177.901 176.094 -0.107 0.000 1.049 37 V CA 4.039 66.267 62.300 -0.119 0.000 1.024 37 V CB -0.555 31.207 31.823 -0.102 0.000 0.648 37 V HN -0.614 7.380 8.190 -0.160 0.100 0.447 38 I N -0.714 119.793 120.570 -0.106 0.000 2.090 38 I HA -0.583 3.527 4.170 -0.100 0.000 0.236 38 I C 1.793 177.850 176.117 -0.100 0.000 1.064 38 I CA 4.711 65.952 61.300 -0.099 0.000 1.324 38 I CB -0.274 37.672 38.000 -0.090 0.000 1.044 38 I HN -0.213 7.856 8.210 -0.109 0.075 0.399 39 V N -0.993 118.859 119.914 -0.104 0.000 2.439 39 V HA -0.590 3.478 4.120 -0.087 0.000 0.253 39 V C 2.167 178.191 176.094 -0.116 0.000 1.074 39 V CA 4.150 66.388 62.300 -0.103 0.000 1.076 39 V CB -0.651 31.104 31.823 -0.112 0.000 0.664 39 V HN -0.227 7.899 8.190 -0.107 0.000 0.461 40 L N -0.912 120.234 121.223 -0.128 0.000 1.955 40 L HA -0.469 3.754 4.340 -0.195 0.000 0.213 40 L C 2.524 179.342 176.870 -0.086 0.000 1.072 40 L CA 3.341 58.097 54.840 -0.141 0.000 0.755 40 L CB -0.239 41.745 42.059 -0.126 0.000 0.888 40 L HN -0.576 7.464 8.230 -0.127 0.113 0.432 41 L N -2.440 118.748 121.223 -0.059 0.000 1.989 41 L HA -0.470 3.919 4.340 0.082 0.000 0.211 41 L C 1.949 178.819 176.870 0.001 0.000 1.071 41 L CA 3.830 58.657 54.840 -0.022 0.000 0.749 41 L CB -0.767 41.215 42.059 -0.128 0.000 0.890 41 L HN -0.720 7.462 8.230 -0.079 0.000 0.431 42 A N -1.987 120.796 122.820 -0.063 0.000 1.859 42 A HA -0.440 3.847 4.320 -0.055 0.000 0.218 42 A C 2.111 179.740 177.584 0.075 0.000 1.209 42 A CA 3.451 55.474 52.037 -0.023 0.000 0.639 42 A CB -1.218 17.755 19.000 -0.044 0.000 0.835 42 A HN 0.063 8.159 8.150 -0.090 0.000 0.450 43 G N -2.503 106.309 108.800 0.021 0.000 2.529 43 G HA2 -0.486 3.515 3.960 0.068 0.000 0.219 43 G HA3 -0.486 3.437 3.960 -0.062 0.000 0.219 43 G C 1.378 176.366 174.900 0.146 0.000 1.177 43 G CA 2.193 47.315 45.100 0.036 0.000 0.773 43 G HN 0.105 8.269 8.290 -0.033 0.105 0.573 44 S N 4.249 120.018 115.700 0.115 0.000 2.369 44 S HA -0.353 4.308 4.470 0.318 0.000 0.225 44 S C 2.196 177.056 174.600 0.432 0.000 1.043 44 S CA 4.282 62.652 58.200 0.283 0.000 1.074 44 S CB -0.021 63.341 63.200 0.270 0.000 0.962 44 S HN -0.267 8.057 8.310 0.024 0.000 0.433 45 Y N 0.475 120.900 120.300 0.208 0.000 2.242 45 Y HA -0.287 4.515 4.550 0.420 0.000 0.291 45 Y C 2.258 178.309 175.900 0.251 0.000 1.137 45 Y CA 3.137 61.378 58.100 0.236 0.000 1.181 45 Y CB -0.302 38.178 38.460 0.032 0.000 0.989 45 Y HN -0.251 8.425 8.280 0.659 0.000 0.527 46 L N -0.607 120.842 121.223 0.376 0.000 2.017 46 L HA -0.468 4.079 4.340 0.346 0.000 0.208 46 L C 2.023 179.153 176.870 0.432 0.000 1.073 46 L CA 3.288 58.341 54.840 0.354 0.000 0.745 46 L CB -0.215 42.001 42.059 0.262 0.000 0.894 46 L HN 0.351 8.585 8.230 0.344 0.203 0.432 47 A N -1.633 121.440 122.820 0.423 0.000 1.897 47 A HA -0.248 4.354 4.320 0.471 0.000 0.215 47 A C 1.858 179.612 177.584 0.282 0.000 1.181 47 A CA 3.084 55.373 52.037 0.419 0.000 0.620 47 A CB -0.679 18.646 19.000 0.542 0.000 0.821 47 A HN 0.499 8.789 8.150 0.412 0.107 0.443 48 V N 0.629 120.706 119.914 0.272 0.000 2.231 48 V HA -0.478 3.679 4.120 0.062 0.000 0.250 48 V C 1.971 178.117 176.094 0.087 0.000 1.058 48 V CA 4.580 66.959 62.300 0.132 0.000 1.022 48 V CB -0.302 31.589 31.823 0.113 0.000 0.640 48 V HN 0.070 8.475 8.190 0.358 0.000 0.445 49 L N -4.050 117.263 121.223 0.150 0.000 2.137 49 L HA -0.308 4.070 4.340 0.063 0.000 0.213 49 L C 0.777 177.652 176.870 0.008 0.000 1.085 49 L CA 3.323 58.216 54.840 0.087 0.000 0.760 49 L CB -1.052 41.080 42.059 0.122 0.000 0.893 49 L HN -0.558 7.811 8.230 0.232 0.000 0.434 50 A N -1.303 121.539 122.820 0.036 0.000 1.864 50 A HA -0.154 4.082 4.320 -0.140 0.000 0.213 50 A C 2.092 179.675 177.584 -0.002 0.000 1.266 50 A CA 1.724 53.742 52.037 -0.032 0.000 0.612 50 A CB 0.032 19.063 19.000 0.053 0.000 0.940 50 A HN -0.464 7.617 8.150 0.136 0.150 0.463 51 E N -1.054 119.168 120.200 0.036 0.000 2.187 51 E HA -0.404 3.942 4.350 -0.007 0.000 0.199 51 E C 2.384 178.961 176.600 -0.038 0.000 1.004 51 E CA 2.511 58.903 56.400 -0.013 0.000 0.813 51 E CB -0.380 29.284 29.700 -0.060 0.000 0.736 51 E HN 0.242 8.560 8.360 0.093 0.098 0.468 52 R N -0.256 120.220 120.500 -0.041 0.000 2.113 52 R HA -0.339 3.955 4.340 -0.077 0.000 0.244 52 R C 1.320 177.589 176.300 -0.053 0.000 1.142 52 R CA 2.371 58.434 56.100 -0.062 0.000 0.953 52 R CB 0.132 30.391 30.300 -0.068 0.000 0.860 52 R HN 0.123 8.244 8.270 -0.020 0.137 0.438 53 G N -1.087 107.684 108.800 -0.048 0.000 3.302 53 G HA2 0.214 4.149 3.960 -0.042 0.000 0.338 53 G HA3 0.214 4.144 3.960 -0.049 0.000 0.338 53 G C -2.106 172.769 174.900 -0.042 0.000 1.405 53 G CA -0.283 44.789 45.100 -0.046 0.000 1.090 53 G HN -0.318 7.851 8.290 -0.048 0.092 0.482 54 A N 3.863 126.664 122.820 -0.032 0.000 2.574 54 A HA 0.225 4.531 4.320 -0.023 0.000 0.298 54 A C -2.591 174.985 177.584 -0.014 0.000 0.987 54 A CA -0.309 51.715 52.037 -0.022 0.000 0.678 54 A CB 0.381 19.370 19.000 -0.018 0.000 1.296 54 A HN -0.445 7.686 8.150 -0.031 0.000 0.420 55 P HA 0.103 4.520 4.420 -0.004 0.000 0.231 55 P C -1.523 175.779 177.300 0.004 0.000 1.756 55 P CA -0.240 62.858 63.100 -0.003 0.000 0.990 55 P CB -1.250 30.448 31.700 -0.003 0.000 1.973 56 G N 0.208 109.010 108.800 0.004 0.000 2.687 56 G HA2 0.085 4.054 3.960 0.015 0.000 0.222 56 G HA3 0.085 4.237 3.960 0.004 -0.190 0.222 56 G C -1.823 173.092 174.900 0.026 0.000 1.445 56 G CA -0.119 44.987 45.100 0.010 0.000 0.836 56 G HN 0.238 8.453 8.290 -0.004 0.073 0.598 57 A N -1.834 120.988 122.820 0.004 0.000 2.539 57 A HA 0.254 4.653 4.320 0.131 0.000 0.272 57 A C -1.744 175.829 177.584 -0.017 0.000 1.286 57 A CA -0.967 51.089 52.037 0.031 0.000 0.792 57 A CB 1.292 20.268 19.000 -0.039 0.000 1.355 57 A HN -0.791 7.464 8.150 -0.027 -0.122 0.472 58 A N -1.597 121.194 122.820 -0.048 0.000 1.984 58 A HA 0.005 4.304 4.320 -0.035 0.000 0.214 58 A C 0.246 177.774 177.584 -0.093 0.000 1.173 58 A CA 0.677 52.678 52.037 -0.060 0.000 0.673 58 A CB 0.318 19.282 19.000 -0.060 0.000 0.830 58 A HN 0.239 8.342 8.150 -0.077 0.000 0.453 59 L N -3.913 117.225 121.223 -0.140 0.000 2.737 59 L HA -0.125 4.162 4.340 -0.087 0.000 0.275 59 L C -0.687 176.115 176.870 -0.114 0.000 1.179 59 L CA 0.872 55.632 54.840 -0.132 0.000 0.970 59 L CB -0.165 41.759 42.059 -0.226 0.000 1.268 59 L HN -0.738 7.381 8.230 -0.185 0.000 0.485 60 I N -6.030 114.476 120.570 -0.105 0.000 3.376 60 I HA 0.280 4.383 4.170 -0.111 0.000 0.326 60 I C -1.672 174.323 176.117 -0.203 0.000 1.538 60 I CA -0.675 60.550 61.300 -0.125 0.000 0.989 60 I CB 0.432 38.370 38.000 -0.104 0.000 1.413 60 I HN -0.474 7.678 8.210 -0.098 0.000 0.547 61 S N -1.477 114.086 115.700 -0.229 0.000 2.611 61 S HA 0.276 4.308 4.470 -0.730 0.000 0.268 61 S C -0.903 173.493 174.600 -0.341 0.000 1.156 61 S CA -0.868 57.070 58.200 -0.437 0.000 0.817 61 S CB 2.670 65.688 63.200 -0.304 0.000 1.122 61 S HN -0.677 7.549 8.310 -0.139 0.000 0.466 62 Y N 0.733 120.944 120.300 -0.148 0.000 2.206 62 Y HA -0.029 4.423 4.550 -0.164 0.000 0.292 62 Y C 0.293 176.192 175.900 -0.002 0.000 1.123 62 Y CA 3.818 61.804 58.100 -0.189 0.000 1.142 62 Y CB -3.035 35.121 38.460 -0.506 0.000 1.006 62 Y HN 0.528 8.110 8.280 -1.164 0.000 0.518 63 P HA -0.232 4.276 4.420 0.148 0.000 0.218 63 P C 0.200 177.577 177.300 0.128 0.000 1.146 63 P CA 2.516 65.686 63.100 0.117 0.000 0.820 63 P CB -0.344 31.387 31.700 0.052 0.000 0.778 64 D N -5.227 115.245 120.400 0.119 0.000 2.490 64 D HA 0.047 4.794 4.640 0.178 0.000 0.244 64 D C 1.145 177.666 176.300 0.368 0.000 0.979 64 D CA 1.836 55.948 54.000 0.187 0.000 0.924 64 D CB 0.275 41.121 40.800 0.078 0.000 1.075 64 D HN -0.132 8.236 8.370 0.063 0.040 0.488 65 A N 0.972 123.972 122.820 0.300 0.000 1.883 65 A HA -0.224 4.462 4.320 0.609 0.000 0.217 65 A C 1.952 179.828 177.584 0.487 0.000 1.186 65 A CA 3.094 55.431 52.037 0.499 0.000 0.624 65 A CB -0.534 18.720 19.000 0.424 0.000 0.822 65 A HN -0.102 8.047 8.150 0.176 0.106 0.444 66 L N -2.617 118.803 121.223 0.329 0.000 2.051 66 L HA -0.344 4.090 4.340 0.157 0.000 0.214 66 L C 2.107 179.089 176.870 0.188 0.000 1.076 66 L CA 2.790 57.766 54.840 0.227 0.000 0.758 66 L CB -0.365 41.842 42.059 0.246 0.000 0.890 66 L HN 0.336 8.629 8.230 0.306 0.120 0.433 67 W N -1.798 119.574 121.300 0.119 0.000 2.363 67 W HA -0.280 4.417 4.660 0.062 0.000 0.296 67 W C 0.646 177.244 176.519 0.133 0.000 1.212 67 W CA 2.311 59.713 57.345 0.094 0.000 1.260 67 W CB -0.696 28.807 29.460 0.072 0.000 1.131 67 W HN -0.748 7.708 8.180 0.473 0.008 0.530 68 W N 1.801 122.850 121.300 -0.418 0.000 2.381 68 W HA -0.381 3.693 4.660 -0.976 0.000 0.301 68 W C 1.540 177.871 176.519 -0.314 0.000 1.205 68 W CA 3.267 60.299 57.345 -0.522 0.000 1.285 68 W CB -0.441 28.923 29.460 -0.160 0.000 1.133 68 W HN -0.310 7.966 8.180 0.360 0.120 0.521 69 S N 1.779 116.951 115.700 -0.881 0.000 2.368 69 S HA -0.424 3.153 4.470 -1.488 0.000 0.225 69 S C 2.048 176.334 174.600 -0.524 0.000 1.030 69 S CA 4.606 62.210 58.200 -0.992 0.000 0.999 69 S CB -0.251 62.532 63.200 -0.695 0.000 0.844 69 S HN -0.125 7.921 8.310 -0.440 0.000 0.459 70 V N 1.799 121.508 119.914 -0.341 0.000 2.255 70 V HA -0.559 3.468 4.120 -0.155 0.000 0.247 70 V C 1.792 177.760 176.094 -0.210 0.000 1.051 70 V CA 4.670 66.849 62.300 -0.201 0.000 1.018 70 V CB -0.637 31.135 31.823 -0.085 0.000 0.641 70 V HN -0.434 7.577 8.190 -0.297 0.000 0.445 71 E N -1.260 118.736 120.200 -0.341 0.000 2.051 71 E HA -0.281 3.977 4.350 -0.154 0.000 0.192 71 E C 2.841 179.330 176.600 -0.185 0.000 0.991 71 E CA 3.021 59.264 56.400 -0.261 0.000 0.799 71 E CB -0.617 28.859 29.700 -0.375 0.000 0.748 71 E HN -0.573 7.483 8.360 -0.506 0.000 0.449 72 T N 1.555 115.963 114.554 -0.243 0.000 2.803 72 T HA -0.311 3.990 4.350 -0.080 0.000 0.269 72 T C 2.172 176.788 174.700 -0.138 0.000 1.052 72 T CA 4.177 66.176 62.100 -0.169 0.000 1.136 72 T CB -0.400 68.316 68.868 -0.254 0.000 0.864 72 T HN 0.019 8.039 8.240 -0.366 0.000 0.467 73 A N 0.107 122.831 122.820 -0.160 0.000 1.968 73 A HA -0.064 4.334 4.320 -0.096 -0.136 0.217 73 A C 0.691 178.314 177.584 0.064 0.000 1.169 73 A CA 2.432 54.420 52.037 -0.082 0.000 0.638 73 A CB -0.271 18.657 19.000 -0.121 0.000 0.812 73 A HN -0.098 7.797 8.150 -0.224 0.121 0.446 74 T N -1.767 112.820 114.554 0.054 0.000 3.273 74 T HA 0.030 4.475 4.350 0.157 0.000 0.254 74 T C -0.874 173.779 174.700 -0.079 0.000 1.002 74 T CA -0.215 61.912 62.100 0.044 0.000 0.913 74 T CB -0.737 68.134 68.868 0.004 0.000 1.056 74 T HN -0.660 7.430 8.240 -0.025 0.134 0.576 75 T N -4.007 110.511 114.554 -0.059 0.000 3.935 75 T HA -0.504 3.813 4.350 -0.054 0.000 0.346 75 T C -0.839 173.805 174.700 -0.094 0.000 0.758 75 T CA 1.410 63.466 62.100 -0.072 0.000 1.874 75 T CB -1.984 66.835 68.868 -0.081 0.000 1.875 75 T HN -0.395 7.725 8.240 -0.034 0.099 0.802 76 V N 0.173 120.021 119.914 -0.109 0.000 2.423 76 V HA -0.036 3.971 4.120 -0.188 0.000 0.233 76 V C 0.614 176.622 176.094 -0.144 0.000 1.067 76 V CA 0.519 62.719 62.300 -0.168 0.000 1.073 76 V CB 0.901 32.609 31.823 -0.192 0.000 0.715 76 V HN 0.190 8.204 8.190 -0.098 0.117 0.485 77 G N -0.555 108.196 108.800 -0.081 0.000 2.374 77 G HA2 -0.365 3.640 3.960 0.075 0.000 0.289 77 G HA3 -0.365 3.617 3.960 0.037 0.000 0.289 77 G C 0.107 175.037 174.900 0.050 0.000 1.004 77 G CA 0.579 45.692 45.100 0.022 0.000 1.292 77 G HN 0.006 8.121 8.290 -0.095 0.119 0.502 78 Y N -0.873 119.448 120.300 0.036 0.000 2.040 78 Y HA -0.429 4.181 4.550 0.100 0.000 0.275 78 Y C 1.315 177.289 175.900 0.123 0.000 1.171 78 Y CA 1.964 60.132 58.100 0.113 0.000 1.123 78 Y CB 0.169 38.771 38.460 0.236 0.000 0.963 78 Y HN -0.044 8.406 8.280 0.284 0.000 0.493 79 G N -4.445 104.534 108.800 0.298 0.000 2.901 79 G HA2 -0.264 3.837 3.960 0.235 0.000 0.194 79 G HA3 -0.264 3.847 3.960 0.253 0.000 0.194 79 G C -0.886 174.073 174.900 0.099 0.000 1.020 79 G CA -0.300 44.940 45.100 0.234 0.000 0.787 79 G HN -0.317 8.166 8.290 0.320 0.000 0.477 80 D N 0.201 120.669 120.400 0.112 0.000 2.203 80 D HA -0.278 4.331 4.640 -0.052 0.000 0.199 80 D C -0.262 175.801 176.300 -0.395 0.000 0.997 80 D CA 1.570 55.542 54.000 -0.047 0.000 0.863 80 D CB -0.073 40.788 40.800 0.103 0.000 0.928 80 D HN 0.059 8.585 8.370 0.261 0.000 0.458 81 L N -0.204 120.837 121.223 -0.304 0.000 2.342 81 L HA 0.074 4.004 4.340 -0.682 0.000 0.276 81 L C -1.750 174.843 176.870 -0.461 0.000 0.997 81 L CA -0.713 53.842 54.840 -0.476 0.000 0.838 81 L CB 0.936 42.861 42.059 -0.223 0.000 1.224 81 L HN -0.700 7.469 8.230 -0.053 0.029 0.416 82 Y N 1.532 121.762 120.300 -0.116 0.000 2.805 82 Y HA 0.319 4.815 4.550 -0.090 0.000 0.339 82 Y C -2.494 173.312 175.900 -0.156 0.000 1.012 82 Y CA -5.319 52.719 58.100 -0.104 0.000 1.262 82 Y CB -0.828 37.612 38.460 -0.034 0.000 1.100 82 Y HN 0.008 7.638 8.280 -1.082 0.000 0.559 83 P HA 0.037 4.436 4.420 -0.151 -0.069 0.271 83 P C -1.007 176.288 177.300 -0.009 0.000 1.233 83 P CA -0.251 62.760 63.100 -0.148 0.000 0.764 83 P CB 1.178 32.685 31.700 -0.321 0.000 0.825 84 V N 1.760 121.682 119.914 0.013 0.000 2.788 84 V HA -0.072 4.067 4.120 0.032 0.000 0.241 84 V C 0.314 176.431 176.094 0.039 0.000 1.083 84 V CA 1.294 63.611 62.300 0.028 0.000 1.103 84 V CB 0.474 32.309 31.823 0.021 0.000 0.800 84 V HN 0.173 8.409 8.190 0.003 -0.044 0.476 85 T N 1.360 115.940 114.554 0.042 0.000 2.908 85 T HA -0.257 4.134 4.350 0.068 0.000 0.325 85 T C 0.826 175.596 174.700 0.117 0.000 1.092 85 T CA 2.462 64.608 62.100 0.076 0.000 1.125 85 T CB 0.435 69.351 68.868 0.081 0.000 1.016 85 T HN -0.577 7.678 8.240 0.025 0.000 0.550 86 L N 3.781 125.098 121.223 0.156 0.000 1.970 86 L HA -0.272 4.133 4.340 0.108 0.000 0.212 86 L C 1.643 178.637 176.870 0.207 0.000 1.071 86 L CA 4.852 59.795 54.840 0.172 0.000 0.751 86 L CB -0.091 42.100 42.059 0.220 0.000 0.889 86 L HN 0.499 8.819 8.230 0.150 0.000 0.432 87 W N -2.101 119.224 121.300 0.041 0.000 2.315 87 W HA -0.437 4.262 4.660 0.065 0.000 0.323 87 W C 1.979 178.550 176.519 0.087 0.000 1.233 87 W CA 4.004 61.385 57.345 0.061 0.000 1.267 87 W CB -0.837 28.657 29.460 0.056 0.000 1.160 87 W HN 0.275 8.797 8.180 0.570 0.000 0.474 88 G N -2.787 106.186 108.800 0.288 0.000 2.505 88 G HA2 -0.449 3.639 3.960 0.215 0.000 0.220 88 G HA3 -0.449 3.807 3.960 0.042 -0.271 0.220 88 G C 1.763 176.758 174.900 0.158 0.000 1.145 88 G CA 1.884 47.078 45.100 0.157 0.000 0.761 88 G HN 0.208 8.680 8.290 0.304 0.000 0.571 89 R N 0.889 121.460 120.500 0.118 0.000 2.075 89 R HA -0.240 4.181 4.340 0.135 0.000 0.232 89 R C 2.152 178.516 176.300 0.106 0.000 1.126 89 R CA 3.149 59.317 56.100 0.112 0.000 0.963 89 R CB -0.041 30.303 30.300 0.073 0.000 0.858 89 R HN 0.067 8.401 8.270 0.114 0.004 0.435 90 C N 0.025 119.351 119.300 0.042 0.000 2.413 90 C HA -0.345 4.091 4.460 -0.041 0.000 0.276 90 C C 1.855 176.842 174.990 -0.005 0.000 1.248 90 C CA 4.765 63.756 59.018 -0.046 0.000 1.742 90 C CB -1.043 26.563 27.740 -0.222 0.000 2.017 90 C HN 0.490 8.559 8.230 0.046 0.189 0.481 91 V N 0.183 120.151 119.914 0.089 0.000 2.343 91 V HA -0.594 3.540 4.120 0.023 0.000 0.247 91 V C 1.261 177.418 176.094 0.106 0.000 1.051 91 V CA 4.956 67.332 62.300 0.127 0.000 1.036 91 V CB -0.403 31.621 31.823 0.335 0.000 0.654 91 V HN -0.135 8.124 8.190 0.131 0.010 0.451 92 A N -0.365 122.621 122.820 0.276 0.000 1.892 92 A HA -0.291 4.109 4.320 0.134 0.000 0.218 92 A C 2.300 179.917 177.584 0.055 0.000 1.188 92 A CA 3.313 55.481 52.037 0.219 0.000 0.631 92 A CB -0.972 18.235 19.000 0.346 0.000 0.822 92 A HN -0.593 7.703 8.150 0.382 0.083 0.447 93 V N -2.011 117.930 119.914 0.045 0.000 2.358 93 V HA -0.344 3.778 4.120 0.003 0.000 0.246 93 V C 2.156 178.231 176.094 -0.032 0.000 1.047 93 V CA 3.242 65.543 62.300 0.002 0.000 1.035 93 V CB -1.107 30.713 31.823 -0.004 0.000 0.658 93 V HN -0.611 7.620 8.190 0.070 0.000 0.452 94 V N 0.143 120.031 119.914 -0.043 0.000 2.343 94 V HA -0.447 3.635 4.120 -0.063 0.000 0.247 94 V C 2.501 178.544 176.094 -0.085 0.000 1.051 94 V CA 4.954 67.215 62.300 -0.065 0.000 1.036 94 V CB -0.658 31.122 31.823 -0.072 0.000 0.654 94 V HN -0.273 7.831 8.190 -0.028 0.068 0.451 95 V N -0.022 119.827 119.914 -0.109 0.000 2.548 95 V HA -0.502 3.527 4.120 -0.151 0.000 0.249 95 V C 1.547 177.562 176.094 -0.132 0.000 1.055 95 V CA 3.845 66.051 62.300 -0.158 0.000 1.065 95 V CB -0.067 31.594 31.823 -0.270 0.000 0.681 95 V HN 0.535 8.558 8.190 -0.097 0.109 0.462 96 M N -0.094 119.449 119.600 -0.096 0.000 2.067 96 M HA -0.369 4.204 4.480 -0.073 -0.138 0.260 96 M C 2.385 178.648 176.300 -0.062 0.000 1.069 96 M CA 4.544 59.803 55.300 -0.068 0.000 1.117 96 M CB 0.395 32.972 32.600 -0.038 0.000 1.334 96 M HN -0.195 7.937 8.290 -0.081 0.110 0.407 97 V N -3.478 116.400 119.914 -0.060 0.000 2.407 97 V HA -0.477 3.614 4.120 -0.049 0.000 0.248 97 V C 1.361 177.410 176.094 -0.074 0.000 1.055 97 V CA 4.005 66.270 62.300 -0.057 0.000 1.049 97 V CB -0.737 31.055 31.823 -0.052 0.000 0.662 97 V HN -0.169 7.987 8.190 -0.058 0.000 0.455 98 A N 0.286 123.051 122.820 -0.091 0.000 1.873 98 A HA -0.258 4.000 4.320 -0.105 0.000 0.215 98 A C 1.886 179.380 177.584 -0.150 0.000 1.186 98 A CA 3.176 55.145 52.037 -0.115 0.000 0.616 98 A CB -0.735 18.192 19.000 -0.121 0.000 0.823 98 A HN -0.483 7.601 8.150 -0.091 0.012 0.442 99 G N -1.339 107.373 108.800 -0.145 0.000 2.418 99 G HA2 -0.313 3.458 3.960 -0.316 0.000 0.217 99 G HA3 -0.313 3.761 3.960 -0.100 -0.174 0.217 99 G C 1.447 176.287 174.900 -0.100 0.000 1.158 99 G CA 1.856 46.850 45.100 -0.177 0.000 0.771 99 G HN 0.151 8.257 8.290 -0.124 0.110 0.545 100 I N 2.246 122.800 120.570 -0.026 0.000 2.252 100 I HA -0.475 3.746 4.170 0.084 0.000 0.245 100 I C 1.887 177.975 176.117 -0.049 0.000 1.102 100 I CA 4.114 65.413 61.300 -0.001 0.000 1.385 100 I CB 0.112 38.093 38.000 -0.032 0.000 1.064 100 I HN 0.195 8.377 8.210 -0.047 0.000 0.414 101 T N 2.469 116.977 114.554 -0.076 0.000 2.684 101 T HA -0.491 3.825 4.350 -0.057 0.000 0.267 101 T C 2.344 176.985 174.700 -0.098 0.000 1.036 101 T CA 5.665 67.720 62.100 -0.076 0.000 1.148 101 T CB -0.274 68.549 68.868 -0.075 0.000 0.863 101 T HN 0.018 8.211 8.240 -0.078 0.000 0.436 102 S N 1.884 117.484 115.700 -0.167 0.000 2.368 102 S HA -0.247 4.129 4.470 -0.156 0.000 0.225 102 S C 1.891 176.372 174.600 -0.199 0.000 1.030 102 S CA 4.078 62.145 58.200 -0.222 0.000 0.999 102 S CB -0.101 62.890 63.200 -0.348 0.000 0.844 102 S HN -0.269 7.929 8.310 -0.187 0.000 0.459 103 Y N 1.131 121.340 120.300 -0.151 0.000 2.263 103 Y HA -0.229 4.225 4.550 -0.159 0.000 0.292 103 Y C 2.176 177.910 175.900 -0.277 0.000 1.130 103 Y CA 2.273 60.240 58.100 -0.223 0.000 1.179 103 Y CB -0.506 37.768 38.460 -0.309 0.000 0.998 103 Y HN -0.311 7.766 8.280 -0.217 0.073 0.532 104 G N -0.575 108.179 108.800 -0.076 0.000 2.459 104 G HA2 -0.397 3.463 3.960 -0.165 0.000 0.217 104 G HA3 -0.397 3.532 3.960 -0.052 0.000 0.217 104 G C 0.992 175.915 174.900 0.038 0.000 1.183 104 G CA 2.114 47.171 45.100 -0.071 0.000 0.776 104 G HN 0.637 8.702 8.290 -0.054 0.192 0.552 105 L N 0.459 121.696 121.223 0.023 0.000 2.129 105 L HA -0.385 3.993 4.340 0.064 0.000 0.212 105 L C 2.346 179.272 176.870 0.093 0.000 1.087 105 L CA 3.357 58.226 54.840 0.049 0.000 0.757 105 L CB -0.229 41.835 42.059 0.009 0.000 0.896 105 L HN -0.407 7.816 8.230 -0.013 0.000 0.434 106 V N -1.052 118.925 119.914 0.106 0.000 2.379 106 V HA -0.515 3.650 4.120 0.075 0.000 0.245 106 V C 2.143 178.401 176.094 0.274 0.000 1.044 106 V CA 3.990 66.382 62.300 0.153 0.000 1.036 106 V CB -0.147 31.785 31.823 0.182 0.000 0.664 106 V HN -0.912 7.205 8.190 0.075 0.118 0.453 107 F N -0.316 119.644 119.950 0.017 0.000 2.134 107 F HA -0.354 4.152 4.527 -0.035 0.000 0.299 107 F C 1.934 177.717 175.800 -0.029 0.000 1.097 107 F CA 2.086 60.077 58.000 -0.014 0.000 1.264 107 F CB -1.004 37.993 39.000 -0.005 0.000 1.001 107 F HN -0.563 7.893 8.300 0.402 0.085 0.479 108 A N -1.818 121.123 122.820 0.202 0.000 1.970 108 A HA -0.196 4.171 4.320 0.078 0.000 0.216 108 A C 1.502 179.163 177.584 0.128 0.000 1.170 108 A CA 2.364 54.472 52.037 0.118 0.000 0.645 108 A CB -0.861 18.206 19.000 0.112 0.000 0.816 108 A HN 0.169 8.454 8.150 0.226 0.000 0.447 109 A N -0.156 122.777 122.820 0.187 0.000 1.892 109 A HA -0.232 4.328 4.320 0.400 0.000 0.218 109 A C 1.855 179.690 177.584 0.418 0.000 1.188 109 A CA 3.093 55.329 52.037 0.332 0.000 0.631 109 A CB -0.521 18.639 19.000 0.267 0.000 0.822 109 A HN 0.090 8.158 8.150 0.171 0.184 0.447 110 V N -4.632 115.402 119.914 0.200 0.000 2.490 110 V HA -0.433 4.024 4.120 0.562 0.000 0.250 110 V C 1.590 177.449 176.094 -0.391 0.000 1.061 110 V CA 2.879 65.177 62.300 -0.004 0.000 1.064 110 V CB -1.722 29.840 31.823 -0.434 0.000 0.670 110 V HN -0.433 7.825 8.190 0.114 0.000 0.461 111 A N 0.214 122.878 122.820 -0.261 0.000 1.877 111 A HA -0.308 3.858 4.320 -0.257 0.000 0.216 111 A C 2.014 179.590 177.584 -0.013 0.000 1.186 111 A CA 3.345 55.283 52.037 -0.164 0.000 0.620 111 A CB -0.712 18.244 19.000 -0.073 0.000 0.822 111 A HN -0.429 7.519 8.150 -0.145 0.115 0.443 112 T N 0.127 114.689 114.554 0.014 0.000 2.684 112 T HA -0.343 3.969 4.350 -0.063 0.000 0.267 112 T C 1.791 176.426 174.700 -0.107 0.000 1.036 112 T CA 3.363 65.415 62.100 -0.080 0.000 1.148 112 T CB -0.495 68.269 68.868 -0.174 0.000 0.863 112 T HN -0.264 8.010 8.240 0.056 0.000 0.436 113 W N 2.391 123.579 121.300 -0.187 0.000 2.436 113 W HA -0.262 4.229 4.660 -0.282 0.000 0.284 113 W C 1.262 177.877 176.519 0.159 0.000 1.225 113 W CA 2.191 59.480 57.345 -0.093 0.000 1.271 113 W CB -0.358 29.111 29.460 0.014 0.000 1.114 113 W HN -0.520 7.822 8.180 0.270 0.000 0.559 114 F N -1.778 117.971 119.950 -0.335 0.000 2.216 114 F HA -0.274 3.736 4.527 -0.861 0.000 0.300 114 F C 1.639 177.241 175.800 -0.330 0.000 1.085 114 F CA 2.027 59.730 58.000 -0.494 0.000 1.326 114 F CB -0.543 38.287 39.000 -0.283 0.000 1.027 114 F HN -0.128 8.114 8.300 0.255 0.211 0.497 115 V N -4.182 115.722 119.914 -0.016 0.000 2.548 115 V HA -0.240 3.851 4.120 -0.048 0.000 0.249 115 V C 1.443 177.491 176.094 -0.075 0.000 1.055 115 V CA 2.602 64.874 62.300 -0.047 0.000 1.065 115 V CB -0.352 31.454 31.823 -0.028 0.000 0.681 115 V HN -0.678 7.404 8.190 0.023 0.122 0.462 116 G N 0.491 109.245 108.800 -0.077 0.000 3.541 116 G HA2 -0.039 3.899 3.960 -0.038 0.000 0.253 116 G HA3 -0.039 3.922 3.960 0.001 0.000 0.253 116 G C -1.586 173.274 174.900 -0.066 0.000 1.017 116 G CA -0.072 45.003 45.100 -0.043 0.000 1.832 116 G HN -0.688 7.429 8.290 -0.076 0.128 0.649 117 R N 0.617 121.047 120.500 -0.118 0.000 3.172 117 R HA 0.228 4.698 4.340 -0.075 -0.175 0.259 117 R C -0.747 175.476 176.300 -0.129 0.000 1.618 117 R CA -0.053 55.967 56.100 -0.134 0.000 1.047 117 R CB 1.673 31.822 30.300 -0.252 0.000 1.438 117 R HN -0.612 7.506 8.270 -0.115 0.082 0.427 118 E N 2.769 122.919 120.200 -0.083 0.000 2.251 118 E HA -0.010 4.288 4.350 -0.088 0.000 0.194 118 E C 0.311 176.871 176.600 -0.065 0.000 0.964 118 E CA 0.050 56.406 56.400 -0.073 0.000 0.868 118 E CB 0.302 29.971 29.700 -0.052 0.000 0.828 118 E HN 0.076 8.399 8.360 -0.062 0.000 0.481 119 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 119 Q HA 0.000 4.318 4.340 -0.037 0.000 0.214 119 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 119 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 119 Q HN 0.000 8.241 8.270 -0.048 0.000 0.481