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_D 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 4.325 4.320 0.008 0.000 0.244 23 A C 0.000 177.619 177.584 0.058 0.000 1.274 23 A CA 0.000 52.065 52.037 0.047 0.000 0.836 23 A CB 0.000 19.007 19.000 0.012 0.000 0.831 24 L N 2.058 123.323 121.223 0.070 0.000 1.645 24 L HA 0.140 4.510 4.340 0.050 0.000 0.177 24 L C -0.419 176.517 176.870 0.110 0.000 1.266 24 L CA 1.610 56.502 54.840 0.087 0.000 1.244 24 L CB 0.174 42.302 42.059 0.116 0.000 2.568 24 L HN 0.270 8.519 8.230 0.031 0.000 0.502 25 H N -2.221 116.952 119.070 0.172 0.000 2.422 25 H HA -0.266 4.394 4.556 0.174 0.000 0.298 25 H C 1.380 176.933 175.328 0.375 0.000 1.098 25 H CA 3.129 59.322 56.048 0.240 0.000 1.315 25 H CB -0.384 29.536 29.762 0.264 0.000 1.382 25 H HN 0.189 8.741 8.280 0.452 0.000 0.523 26 W N -0.221 120.729 121.300 -0.584 0.000 2.463 26 W HA -0.174 4.336 4.660 -0.249 0.000 0.316 26 W C 1.553 177.962 176.519 -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 -0.955 119.574 120.500 0.047 0.000 2.080 27 R HA -0.424 3.890 4.340 -0.043 0.000 0.236 27 R C 1.492 177.774 176.300 -0.030 0.000 1.137 27 R CA 2.617 58.710 56.100 -0.013 0.000 0.943 27 R CB -1.171 29.132 30.300 0.004 0.000 0.846 27 R HN -0.119 8.195 8.270 0.072 0.000 0.431 28 A N -2.111 120.712 122.820 0.004 0.000 1.927 28 A HA -0.300 4.017 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 3.068 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 0.474 8.537 8.150 0.027 0.104 0.451 29 A N -1.682 121.120 122.820 -0.029 0.000 1.897 29 A HA -0.277 4.020 4.320 -0.038 0.000 0.215 29 A C 2.035 179.541 177.584 -0.129 0.000 1.181 29 A CA 2.631 54.626 52.037 -0.069 0.000 0.620 29 A CB -0.426 18.522 19.000 -0.086 0.000 0.821 29 A HN -0.649 7.494 8.150 -0.003 0.006 0.443 30 G N -2.321 106.375 108.800 -0.173 0.000 2.422 30 G HA2 -0.357 3.485 3.960 -0.198 0.000 0.218 30 G HA3 -0.357 3.489 3.960 -0.191 0.000 0.218 30 G C 1.262 176.088 174.900 -0.122 0.000 1.146 30 G CA 1.533 46.527 45.100 -0.176 0.000 0.769 30 G HN 0.174 8.288 8.290 -0.181 0.067 0.547 31 A N 1.759 124.522 122.820 -0.095 0.000 1.929 31 A HA -0.108 4.164 4.320 -0.080 0.000 0.216 31 A C 2.069 179.599 177.584 -0.090 0.000 1.176 31 A CA 2.483 54.472 52.037 -0.080 0.000 0.628 31 A CB -0.669 18.296 19.000 -0.059 0.000 0.816 31 A HN 0.535 8.527 8.150 -0.087 0.106 0.444 32 A N -0.723 122.042 122.820 -0.091 0.000 1.958 32 A HA -0.375 3.887 4.320 -0.096 0.000 0.221 32 A C 1.718 179.213 177.584 -0.149 0.000 1.178 32 A CA 2.826 54.798 52.037 -0.107 0.000 0.642 32 A CB -0.959 17.984 19.000 -0.095 0.000 0.816 32 A HN -0.130 7.971 8.150 -0.082 0.000 0.453 33 T N -0.700 113.762 114.554 -0.154 0.000 2.759 33 T HA -0.485 3.714 4.350 -0.252 0.000 0.269 33 T C 1.778 176.383 174.700 -0.158 0.000 1.042 33 T CA 4.038 66.029 62.100 -0.182 0.000 1.140 33 T CB -0.388 68.393 68.868 -0.145 0.000 0.864 33 T HN -0.722 7.425 8.240 -0.135 0.012 0.455 34 V N 1.542 121.382 119.914 -0.124 0.000 2.295 34 V HA -0.438 3.621 4.120 -0.101 0.000 0.246 34 V C 1.717 177.743 176.094 -0.113 0.000 1.049 34 V CA 4.362 66.599 62.300 -0.106 0.000 1.024 34 V CB -0.635 31.136 31.823 -0.086 0.000 0.648 34 V HN -0.106 7.881 8.190 -0.116 0.134 0.447 35 L N -1.835 119.319 121.223 -0.116 0.000 1.971 35 L HA -0.411 3.870 4.340 -0.099 0.000 0.215 35 L C 2.228 179.015 176.870 -0.137 0.000 1.072 35 L CA 3.618 58.389 54.840 -0.115 0.000 0.758 35 L CB -0.603 41.390 42.059 -0.110 0.000 0.889 35 L HN -0.884 7.278 8.230 -0.114 0.000 0.433 36 L N -2.060 119.055 121.223 -0.180 0.000 2.081 36 L HA -0.446 3.778 4.340 -0.193 0.000 0.212 36 L C 1.922 178.689 176.870 -0.172 0.000 1.080 36 L CA 3.013 57.726 54.840 -0.211 0.000 0.754 36 L CB -0.414 41.446 42.059 -0.332 0.000 0.893 36 L HN -0.605 7.508 8.230 -0.195 0.000 0.433 37 V N -0.779 119.044 119.914 -0.152 0.000 2.295 37 V HA -0.528 3.525 4.120 -0.113 0.000 0.246 37 V C 2.033 178.063 176.094 -0.107 0.000 1.049 37 V CA 4.553 66.783 62.300 -0.118 0.000 1.024 37 V CB -0.459 31.304 31.823 -0.100 0.000 0.648 37 V HN -0.632 7.363 8.190 -0.159 0.100 0.447 38 I N -0.398 120.109 120.570 -0.106 0.000 2.090 38 I HA -0.524 3.586 4.170 -0.101 0.000 0.236 38 I C 2.007 178.063 176.117 -0.102 0.000 1.064 38 I CA 4.514 65.754 61.300 -0.100 0.000 1.324 38 I CB -0.287 37.658 38.000 -0.091 0.000 1.044 38 I HN -0.138 7.932 8.210 -0.109 0.075 0.399 39 V N -1.257 118.594 119.914 -0.104 0.000 2.439 39 V HA -0.513 3.554 4.120 -0.088 0.000 0.253 39 V C 2.411 178.436 176.094 -0.116 0.000 1.074 39 V CA 4.139 66.377 62.300 -0.103 0.000 1.076 39 V CB -1.259 30.498 31.823 -0.111 0.000 0.664 39 V HN -0.191 7.935 8.190 -0.107 0.000 0.461 40 L N -0.755 120.392 121.223 -0.128 0.000 1.955 40 L HA -0.476 3.749 4.340 -0.191 0.000 0.213 40 L C 2.733 179.550 176.870 -0.087 0.000 1.072 40 L CA 3.412 58.169 54.840 -0.139 0.000 0.755 40 L CB -0.243 41.742 42.059 -0.123 0.000 0.888 40 L HN -0.547 7.494 8.230 -0.127 0.113 0.432 41 L N -2.531 118.654 121.223 -0.063 0.000 1.989 41 L HA -0.472 3.911 4.340 0.071 0.000 0.211 41 L C 1.962 178.824 176.870 -0.014 0.000 1.071 41 L CA 3.831 58.652 54.840 -0.032 0.000 0.749 41 L CB -0.764 41.213 42.059 -0.138 0.000 0.890 41 L HN -0.726 7.455 8.230 -0.082 0.000 0.431 42 A N -1.991 120.784 122.820 -0.073 0.000 1.859 42 A HA -0.440 3.838 4.320 -0.070 0.000 0.218 42 A C 2.112 179.734 177.584 0.065 0.000 1.209 42 A CA 3.450 55.466 52.037 -0.034 0.000 0.639 42 A CB -1.218 17.752 19.000 -0.051 0.000 0.835 42 A HN 0.062 8.153 8.150 -0.098 0.000 0.450 43 G N -2.506 106.304 108.800 0.016 0.000 2.529 43 G HA2 -0.487 3.514 3.960 0.068 0.000 0.219 43 G HA3 -0.487 3.437 3.960 -0.061 0.000 0.219 43 G C 1.380 176.367 174.900 0.145 0.000 1.177 43 G CA 2.187 47.308 45.100 0.035 0.000 0.773 43 G HN 0.101 8.263 8.290 -0.037 0.105 0.573 44 S N 4.274 120.042 115.700 0.113 0.000 2.369 44 S HA -0.358 4.308 4.470 0.327 0.000 0.225 44 S C 2.202 177.061 174.600 0.431 0.000 1.043 44 S CA 4.259 62.629 58.200 0.284 0.000 1.074 44 S CB -0.002 63.359 63.200 0.269 0.000 0.962 44 S HN -0.272 8.051 8.310 0.021 0.000 0.433 45 Y N 0.467 120.876 120.300 0.182 0.000 2.242 45 Y HA -0.287 4.494 4.550 0.385 0.000 0.291 45 Y C 2.251 178.296 175.900 0.241 0.000 1.137 45 Y CA 3.128 61.343 58.100 0.191 0.000 1.181 45 Y CB -0.299 38.125 38.460 -0.061 0.000 0.989 45 Y HN -0.250 8.407 8.280 0.627 0.000 0.527 46 L N -0.604 120.840 121.223 0.368 0.000 2.017 46 L HA -0.469 4.077 4.340 0.343 0.000 0.208 46 L C 2.024 179.155 176.870 0.434 0.000 1.073 46 L CA 3.291 58.342 54.840 0.351 0.000 0.745 46 L CB -0.215 42.000 42.059 0.259 0.000 0.894 46 L HN 0.349 8.576 8.230 0.333 0.203 0.432 47 A N -1.638 121.438 122.820 0.427 0.000 1.897 47 A HA -0.248 4.356 4.320 0.474 0.000 0.215 47 A C 1.857 179.615 177.584 0.289 0.000 1.181 47 A CA 3.083 55.374 52.037 0.425 0.000 0.620 47 A CB -0.679 18.651 19.000 0.550 0.000 0.821 47 A HN 0.498 8.790 8.150 0.415 0.107 0.443 48 V N 0.533 120.619 119.914 0.286 0.000 2.231 48 V HA -0.501 3.665 4.120 0.077 0.000 0.250 48 V C 1.791 177.944 176.094 0.097 0.000 1.058 48 V CA 4.840 67.231 62.300 0.152 0.000 1.022 48 V CB -0.297 31.624 31.823 0.163 0.000 0.640 48 V HN 0.067 8.482 8.190 0.375 0.000 0.445 49 L N -3.985 117.335 121.223 0.161 0.000 2.137 49 L HA -0.306 4.072 4.340 0.063 0.000 0.213 49 L C 0.770 177.645 176.870 0.007 0.000 1.085 49 L CA 3.327 58.221 54.840 0.091 0.000 0.760 49 L CB -1.055 41.079 42.059 0.125 0.000 0.893 49 L HN -0.557 7.823 8.230 0.250 0.000 0.434 50 A N -1.261 121.580 122.820 0.036 0.000 1.864 50 A HA -0.170 4.063 4.320 -0.144 0.000 0.213 50 A C 2.000 179.578 177.584 -0.009 0.000 1.266 50 A CA 1.769 53.784 52.037 -0.035 0.000 0.612 50 A CB -0.032 18.998 19.000 0.051 0.000 0.940 50 A HN -0.490 7.593 8.150 0.138 0.150 0.463 51 E N -0.883 119.334 120.200 0.028 0.000 2.187 51 E HA -0.402 3.932 4.350 -0.026 0.000 0.199 51 E C 2.519 179.085 176.600 -0.056 0.000 1.004 51 E CA 2.609 58.992 56.400 -0.029 0.000 0.813 51 E CB -0.413 29.240 29.700 -0.079 0.000 0.736 51 E HN 0.254 8.569 8.360 0.088 0.098 0.468 52 R N 0.094 120.563 120.500 -0.052 0.000 2.113 52 R HA -0.344 3.943 4.340 -0.090 0.000 0.244 52 R C 1.788 178.048 176.300 -0.068 0.000 1.142 52 R CA 2.504 58.560 56.100 -0.073 0.000 0.953 52 R CB 0.026 30.280 30.300 -0.075 0.000 0.860 52 R HN 0.273 8.389 8.270 -0.027 0.137 0.438 53 G N -0.979 107.784 108.800 -0.061 0.000 4.477 53 G HA2 0.188 4.114 3.960 -0.056 0.000 0.319 53 G HA3 0.188 4.112 3.960 -0.060 0.000 0.319 53 G C -1.850 173.018 174.900 -0.054 0.000 1.391 53 G CA -0.409 44.656 45.100 -0.058 0.000 1.261 53 G HN -0.350 7.813 8.290 -0.059 0.092 0.556 54 A N 1.708 124.499 122.820 -0.049 0.000 2.574 54 A HA 0.165 4.464 4.320 -0.035 0.000 0.298 54 A C -3.124 174.435 177.584 -0.041 0.000 0.987 54 A CA -0.542 51.472 52.037 -0.038 0.000 0.678 54 A CB 0.235 19.218 19.000 -0.029 0.000 1.296 54 A HN -0.777 7.340 8.150 -0.055 0.000 0.420 55 P HA -0.095 4.298 4.420 -0.045 0.000 0.250 55 P C -1.316 175.956 177.300 -0.048 0.000 1.198 55 P CA 0.635 63.714 63.100 -0.035 0.000 1.118 55 P CB -0.957 30.734 31.700 -0.015 0.000 1.208 56 G N 1.115 109.863 108.800 -0.086 0.000 3.105 56 G HA2 0.283 4.177 3.960 -0.111 0.000 0.277 56 G HA3 0.283 4.351 3.960 -0.136 -0.189 0.277 56 G C -2.155 172.614 174.900 -0.217 0.000 1.375 56 G CA -1.696 43.324 45.100 -0.134 0.000 0.962 56 G HN -0.572 7.665 8.290 -0.089 0.000 0.541 57 A N -1.631 120.997 122.820 -0.320 0.000 2.364 57 A HA -0.106 3.902 4.320 -0.521 0.000 0.258 57 A C -0.138 177.290 177.584 -0.260 0.000 1.131 57 A CA 0.560 52.354 52.037 -0.406 0.000 0.800 57 A CB 0.564 19.273 19.000 -0.485 0.000 1.086 57 A HN 0.087 8.042 8.150 -0.325 0.000 0.508 58 A N -0.926 121.763 122.820 -0.218 0.000 3.078 58 A HA 0.018 4.261 4.320 -0.129 0.000 0.279 58 A C -1.449 176.080 177.584 -0.092 0.000 1.594 58 A CA 0.180 52.137 52.037 -0.134 0.000 1.301 58 A CB -2.181 16.756 19.000 -0.105 0.000 1.162 58 A HN 0.485 8.484 8.150 -0.251 0.000 0.585 59 L N 2.474 123.636 121.223 -0.102 0.000 2.769 59 L HA 0.325 4.651 4.340 -0.024 0.000 0.175 59 L C 1.045 177.862 176.870 -0.089 0.000 1.099 59 L CA 0.093 54.897 54.840 -0.060 0.000 0.876 59 L CB 1.192 43.227 42.059 -0.040 0.000 1.498 59 L HN -0.597 7.514 8.230 -0.129 0.041 0.499 60 I N -7.788 112.715 120.570 -0.112 0.000 6.111 60 I HA -0.371 3.723 4.170 -0.128 0.000 0.126 60 I C -1.923 174.075 176.117 -0.197 0.000 1.680 60 I CA 1.252 62.472 61.300 -0.134 0.000 2.435 60 I CB -1.469 36.462 38.000 -0.115 0.000 3.160 60 I HN -0.038 8.102 8.210 -0.116 0.000 0.275 61 S N -3.718 111.846 115.700 -0.225 0.000 2.633 61 S HA 0.038 4.093 4.470 -0.692 0.000 0.271 61 S C -0.485 173.933 174.600 -0.303 0.000 1.112 61 S CA -0.897 57.059 58.200 -0.407 0.000 0.828 61 S CB 0.995 64.027 63.200 -0.279 0.000 1.086 61 S HN -0.544 7.647 8.310 -0.144 0.033 0.461 62 Y N 1.808 122.018 120.300 -0.151 0.000 2.184 62 Y HA -0.009 4.447 4.550 -0.156 0.000 0.290 62 Y C 0.415 176.316 175.900 0.002 0.000 1.129 62 Y CA 3.765 61.753 58.100 -0.187 0.000 1.144 62 Y CB -2.992 35.157 38.460 -0.518 0.000 0.995 62 Y HN 0.709 8.300 8.280 -1.149 0.000 0.513 63 P HA -0.271 4.240 4.420 0.153 0.000 0.218 63 P C 0.575 177.960 177.300 0.142 0.000 1.146 63 P CA 2.848 66.022 63.100 0.122 0.000 0.820 63 P CB -0.620 31.112 31.700 0.053 0.000 0.778 64 D N -4.017 116.464 120.400 0.136 0.000 2.369 64 D HA 0.089 4.849 4.640 0.199 0.000 0.231 64 D C 1.214 177.751 176.300 0.394 0.000 0.967 64 D CA 2.232 56.358 54.000 0.208 0.000 0.905 64 D CB 0.784 41.643 40.800 0.099 0.000 1.044 64 D HN -0.765 7.613 8.370 0.080 0.039 0.487 65 A N 0.937 123.953 122.820 0.326 0.000 1.883 65 A HA -0.227 4.475 4.320 0.637 0.000 0.217 65 A C 1.965 179.854 177.584 0.510 0.000 1.186 65 A CA 3.147 55.499 52.037 0.526 0.000 0.624 65 A CB -0.532 18.739 19.000 0.452 0.000 0.822 65 A HN -0.020 8.252 8.150 0.203 0.000 0.444 66 L N -2.630 118.802 121.223 0.347 0.000 2.051 66 L HA -0.344 4.096 4.340 0.166 0.000 0.214 66 L C 2.106 179.098 176.870 0.203 0.000 1.076 66 L CA 2.797 57.781 54.840 0.239 0.000 0.758 66 L CB -0.363 41.848 42.059 0.254 0.000 0.890 66 L HN 0.385 8.690 8.230 0.325 0.120 0.433 67 W N -1.795 119.587 121.300 0.137 0.000 2.363 67 W HA -0.280 4.427 4.660 0.078 0.000 0.296 67 W C 0.648 177.262 176.519 0.158 0.000 1.212 67 W CA 2.314 59.727 57.345 0.114 0.000 1.260 67 W CB -0.697 28.819 29.460 0.093 0.000 1.131 67 W HN -0.748 7.719 8.180 0.492 0.008 0.530 68 W N 1.634 122.703 121.300 -0.386 0.000 2.381 68 W HA -0.408 3.695 4.660 -0.929 0.000 0.301 68 W C 1.532 177.883 176.519 -0.281 0.000 1.205 68 W CA 3.634 60.690 57.345 -0.480 0.000 1.285 68 W CB -0.331 29.064 29.460 -0.109 0.000 1.133 68 W HN -0.278 8.017 8.180 0.392 0.120 0.521 69 S N 2.063 117.250 115.700 -0.856 0.000 2.368 69 S HA -0.454 3.135 4.470 -1.468 0.000 0.225 69 S C 1.931 176.227 174.600 -0.507 0.000 1.030 69 S CA 4.645 62.261 58.200 -0.973 0.000 0.999 69 S CB -0.268 62.523 63.200 -0.681 0.000 0.844 69 S HN -0.118 7.942 8.310 -0.416 0.000 0.459 70 V N 2.191 121.909 119.914 -0.325 0.000 2.255 70 V HA -0.608 3.425 4.120 -0.144 0.000 0.247 70 V C 1.692 177.669 176.094 -0.195 0.000 1.051 70 V CA 4.972 67.159 62.300 -0.188 0.000 1.018 70 V CB -0.258 31.521 31.823 -0.073 0.000 0.641 70 V HN -0.465 7.557 8.190 -0.281 0.000 0.445 71 E N -1.189 118.818 120.200 -0.321 0.000 2.051 71 E HA -0.287 3.983 4.350 -0.133 0.000 0.192 71 E C 2.720 179.223 176.600 -0.161 0.000 0.991 71 E CA 3.070 59.328 56.400 -0.236 0.000 0.799 71 E CB -0.779 28.715 29.700 -0.344 0.000 0.748 71 E HN -0.624 7.445 8.360 -0.485 0.000 0.449 72 T N 2.021 116.445 114.554 -0.218 0.000 2.803 72 T HA -0.320 3.994 4.350 -0.059 0.000 0.269 72 T C 2.215 176.841 174.700 -0.124 0.000 1.052 72 T CA 4.051 66.062 62.100 -0.147 0.000 1.136 72 T CB -0.663 68.067 68.868 -0.230 0.000 0.864 72 T HN 0.016 8.053 8.240 -0.338 0.000 0.467 73 A N -0.149 122.583 122.820 -0.147 0.000 1.968 73 A HA -0.013 4.390 4.320 -0.088 -0.136 0.217 73 A C 0.553 178.181 177.584 0.073 0.000 1.169 73 A CA 2.307 54.301 52.037 -0.073 0.000 0.638 73 A CB -0.341 18.591 19.000 -0.112 0.000 0.812 73 A HN -0.164 7.740 8.150 -0.209 0.120 0.446 74 T N -1.254 113.339 114.554 0.065 0.000 3.273 74 T HA 0.014 4.463 4.350 0.165 0.000 0.254 74 T C -0.775 173.884 174.700 -0.069 0.000 1.002 74 T CA -0.648 61.484 62.100 0.054 0.000 0.913 74 T CB -0.637 68.239 68.868 0.014 0.000 1.056 74 T HN -0.726 7.372 8.240 -0.013 0.135 0.576 75 T N -3.673 110.851 114.554 -0.050 0.000 3.935 75 T HA -0.523 3.798 4.350 -0.048 0.000 0.346 75 T C -0.752 173.898 174.700 -0.084 0.000 0.758 75 T CA 1.450 63.511 62.100 -0.065 0.000 1.874 75 T CB -1.510 67.311 68.868 -0.078 0.000 1.875 75 T HN -0.498 7.627 8.240 -0.025 0.099 0.802 76 V N 0.648 120.507 119.914 -0.092 0.000 2.339 76 V HA -0.040 3.980 4.120 -0.166 0.000 0.234 76 V C 0.563 176.587 176.094 -0.117 0.000 1.053 76 V CA 0.489 62.704 62.300 -0.141 0.000 1.042 76 V CB 0.970 32.703 31.823 -0.150 0.000 0.678 76 V HN 0.158 8.183 8.190 -0.080 0.117 0.475 77 G N -0.669 108.104 108.800 -0.045 0.000 2.374 77 G HA2 -0.354 3.680 3.960 0.123 0.000 0.289 77 G HA3 -0.354 3.641 3.960 0.059 0.000 0.289 77 G C 0.251 175.203 174.900 0.086 0.000 1.004 77 G CA 0.467 45.602 45.100 0.059 0.000 1.292 77 G HN 0.030 8.166 8.290 -0.057 0.120 0.502 78 Y N -0.727 119.616 120.300 0.073 0.000 2.040 78 Y HA -0.423 4.200 4.550 0.122 0.000 0.275 78 Y C 1.355 177.352 175.900 0.162 0.000 1.171 78 Y CA 2.061 60.251 58.100 0.149 0.000 1.123 78 Y CB 0.151 38.780 38.460 0.282 0.000 0.963 78 Y HN -0.119 8.366 8.280 0.343 0.000 0.493 79 G N -4.470 104.561 108.800 0.384 0.000 2.545 79 G HA2 -0.300 3.871 3.960 0.352 0.000 0.195 79 G HA3 -0.300 3.823 3.960 0.272 0.000 0.195 79 G C -0.583 174.537 174.900 0.366 0.000 1.009 79 G CA -0.318 44.987 45.100 0.342 0.000 0.703 79 G HN -0.270 8.277 8.290 0.430 0.000 0.479 80 D N -0.022 120.576 120.400 0.329 0.000 2.203 80 D HA -0.221 4.526 4.640 0.179 0.000 0.199 80 D C -0.327 176.052 176.300 0.132 0.000 0.997 80 D CA 1.708 55.842 54.000 0.224 0.000 0.863 80 D CB -0.177 40.755 40.800 0.219 0.000 0.928 80 D HN 0.209 8.818 8.370 0.399 0.000 0.458 81 L N -2.613 118.708 121.223 0.164 0.000 2.568 81 L HA 0.117 4.308 4.340 -0.248 0.000 0.262 81 L C -1.713 175.095 176.870 -0.104 0.000 0.980 81 L CA -0.587 54.223 54.840 -0.051 0.000 0.882 81 L CB 1.148 43.236 42.059 0.048 0.000 1.198 81 L HN -0.835 7.539 8.230 0.288 0.029 0.425 82 Y N -0.493 119.740 120.300 -0.111 0.000 2.487 82 Y HA 0.519 4.951 4.550 -0.196 0.000 0.337 82 Y C -2.380 173.358 175.900 -0.270 0.000 1.076 82 Y CA -4.107 53.896 58.100 -0.162 0.000 1.115 82 Y CB 0.195 38.635 38.460 -0.034 0.000 1.235 82 Y HN -0.139 7.593 8.280 -0.913 0.000 0.468 83 P HA 0.154 4.510 4.420 -0.336 -0.138 0.275 83 P C -1.397 175.938 177.300 0.058 0.000 1.228 83 P CA -0.522 62.476 63.100 -0.170 0.000 0.786 83 P CB 1.711 33.346 31.700 -0.108 0.000 0.927 84 V N -0.008 119.915 119.914 0.016 0.000 3.278 84 V HA 0.096 4.285 4.120 0.116 0.000 0.215 84 V C -0.133 175.997 176.094 0.060 0.000 1.287 84 V CA 0.788 63.130 62.300 0.071 0.000 1.302 84 V CB 2.024 33.883 31.823 0.059 0.000 1.228 84 V HN 0.584 9.105 8.190 -0.054 -0.363 0.523 85 T N 1.902 116.485 114.554 0.048 0.000 2.788 85 T HA -0.242 4.152 4.350 0.073 0.000 0.333 85 T C 0.881 175.657 174.700 0.126 0.000 1.090 85 T CA 1.934 64.083 62.100 0.081 0.000 1.094 85 T CB 0.905 69.821 68.868 0.080 0.000 0.999 85 T HN -0.689 7.796 8.240 0.016 -0.235 0.549 86 L N 3.014 124.334 121.223 0.162 0.000 1.971 86 L HA -0.317 4.092 4.340 0.114 0.000 0.215 86 L C 1.554 178.551 176.870 0.212 0.000 1.072 86 L CA 4.936 59.883 54.840 0.178 0.000 0.758 86 L CB -0.274 41.919 42.059 0.224 0.000 0.889 86 L HN 0.551 8.872 8.230 0.152 0.000 0.433 87 W N -2.172 119.154 121.300 0.043 0.000 2.315 87 W HA -0.437 4.263 4.660 0.067 0.000 0.323 87 W C 1.973 178.547 176.519 0.090 0.000 1.233 87 W CA 3.970 61.353 57.345 0.063 0.000 1.267 87 W CB -0.851 28.643 29.460 0.057 0.000 1.160 87 W HN 0.274 8.797 8.180 0.572 0.000 0.474 88 G N -2.696 106.279 108.800 0.291 0.000 2.469 88 G HA2 -0.448 3.644 3.960 0.219 0.000 0.219 88 G HA3 -0.448 3.809 3.960 0.043 -0.271 0.219 88 G C 1.770 176.772 174.900 0.169 0.000 1.150 88 G CA 1.886 47.083 45.100 0.162 0.000 0.763 88 G HN 0.181 8.654 8.290 0.305 0.000 0.561 89 R N 0.084 120.662 120.500 0.130 0.000 2.075 89 R HA -0.274 4.160 4.340 0.156 0.000 0.232 89 R C 1.862 178.232 176.300 0.116 0.000 1.126 89 R CA 3.472 59.648 56.100 0.127 0.000 0.963 89 R CB -0.058 30.295 30.300 0.088 0.000 0.858 89 R HN 0.130 8.364 8.270 0.124 0.110 0.435 90 C N 0.196 119.526 119.300 0.050 0.000 2.413 90 C HA -0.350 4.088 4.460 -0.037 0.000 0.276 90 C C 2.052 177.042 174.990 0.001 0.000 1.248 90 C CA 5.163 64.157 59.018 -0.041 0.000 1.742 90 C CB -0.987 26.622 27.740 -0.218 0.000 2.017 90 C HN 0.461 8.534 8.230 0.053 0.189 0.481 91 V N 0.180 120.151 119.914 0.096 0.000 2.343 91 V HA -0.565 3.572 4.120 0.028 0.000 0.247 91 V C 1.250 177.413 176.094 0.115 0.000 1.051 91 V CA 4.557 66.937 62.300 0.134 0.000 1.036 91 V CB -0.431 31.598 31.823 0.342 0.000 0.654 91 V HN -0.074 8.189 8.190 0.138 0.010 0.451 92 A N -0.379 122.614 122.820 0.288 0.000 1.892 92 A HA -0.297 4.113 4.320 0.150 0.000 0.218 92 A C 2.243 179.865 177.584 0.064 0.000 1.188 92 A CA 3.226 55.403 52.037 0.233 0.000 0.631 92 A CB -0.983 18.235 19.000 0.364 0.000 0.822 92 A HN -0.623 7.681 8.150 0.395 0.083 0.447 93 V N -1.477 118.468 119.914 0.051 0.000 2.358 93 V HA -0.424 3.700 4.120 0.006 0.000 0.246 93 V C 1.998 178.075 176.094 -0.029 0.000 1.047 93 V CA 4.731 67.034 62.300 0.005 0.000 1.035 93 V CB -0.146 31.676 31.823 -0.002 0.000 0.658 93 V HN -0.656 7.580 8.190 0.076 0.000 0.452 94 V N -0.061 119.830 119.914 -0.039 0.000 2.343 94 V HA -0.424 3.659 4.120 -0.061 0.000 0.247 94 V C 2.188 178.233 176.094 -0.082 0.000 1.051 94 V CA 3.511 65.773 62.300 -0.063 0.000 1.036 94 V CB -0.937 30.844 31.823 -0.069 0.000 0.654 94 V HN -0.304 7.804 8.190 -0.024 0.068 0.451 95 V N 0.024 119.875 119.914 -0.104 0.000 2.548 95 V HA -0.540 3.492 4.120 -0.147 0.000 0.249 95 V C 1.451 177.470 176.094 -0.126 0.000 1.055 95 V CA 3.878 66.086 62.300 -0.152 0.000 1.065 95 V CB -0.195 31.470 31.823 -0.262 0.000 0.681 95 V HN 0.497 8.523 8.190 -0.091 0.109 0.462 96 M N 0.227 119.773 119.600 -0.090 0.000 2.067 96 M HA -0.348 4.230 4.480 -0.068 -0.138 0.260 96 M C 2.254 178.519 176.300 -0.059 0.000 1.069 96 M CA 4.518 59.780 55.300 -0.063 0.000 1.117 96 M CB 0.246 32.825 32.600 -0.035 0.000 1.334 96 M HN -0.166 7.969 8.290 -0.075 0.110 0.407 97 V N -2.653 117.226 119.914 -0.058 0.000 2.407 97 V HA -0.442 3.649 4.120 -0.048 0.000 0.248 97 V C 1.201 177.251 176.094 -0.072 0.000 1.055 97 V CA 4.176 66.442 62.300 -0.056 0.000 1.049 97 V CB -1.354 30.439 31.823 -0.051 0.000 0.662 97 V HN -0.228 7.929 8.190 -0.055 0.000 0.455 98 A N 0.189 122.955 122.820 -0.089 0.000 1.873 98 A HA -0.265 3.993 4.320 -0.103 0.000 0.215 98 A C 1.942 179.437 177.584 -0.147 0.000 1.186 98 A CA 3.368 55.337 52.037 -0.113 0.000 0.616 98 A CB -0.812 18.117 19.000 -0.119 0.000 0.823 98 A HN -0.491 7.594 8.150 -0.089 0.011 0.442 99 G N -1.342 107.372 108.800 -0.142 0.000 2.418 99 G HA2 -0.313 3.460 3.960 -0.312 0.000 0.217 99 G HA3 -0.313 3.764 3.960 -0.095 -0.174 0.217 99 G C 1.447 176.289 174.900 -0.097 0.000 1.158 99 G CA 1.856 46.852 45.100 -0.173 0.000 0.771 99 G HN 0.151 8.259 8.290 -0.121 0.110 0.545 100 I N 2.185 122.741 120.570 -0.024 0.000 2.252 100 I HA -0.481 3.740 4.170 0.086 0.000 0.245 100 I C 1.881 177.970 176.117 -0.047 0.000 1.102 100 I CA 4.116 65.417 61.300 0.001 0.000 1.385 100 I CB 0.081 38.063 38.000 -0.031 0.000 1.064 100 I HN 0.184 8.368 8.210 -0.044 0.000 0.414 101 T N 2.498 117.008 114.554 -0.074 0.000 2.684 101 T HA -0.492 3.824 4.350 -0.056 0.000 0.267 101 T C 2.390 177.032 174.700 -0.097 0.000 1.036 101 T CA 5.508 67.563 62.100 -0.075 0.000 1.148 101 T CB -0.274 68.549 68.868 -0.074 0.000 0.863 101 T HN 0.008 8.201 8.240 -0.077 0.000 0.436 102 S N 1.833 117.434 115.700 -0.165 0.000 2.368 102 S HA -0.253 4.124 4.470 -0.155 0.000 0.225 102 S C 1.967 176.448 174.600 -0.197 0.000 1.030 102 S CA 4.148 62.216 58.200 -0.220 0.000 0.999 102 S CB -0.089 62.903 63.200 -0.346 0.000 0.844 102 S HN -0.246 7.953 8.310 -0.185 0.000 0.459 103 Y N 1.128 121.339 120.300 -0.149 0.000 2.263 103 Y HA -0.231 4.225 4.550 -0.157 0.000 0.292 103 Y C 2.179 177.913 175.900 -0.276 0.000 1.130 103 Y CA 2.257 60.225 58.100 -0.221 0.000 1.179 103 Y CB -0.508 37.768 38.460 -0.307 0.000 0.998 103 Y HN -0.307 7.771 8.280 -0.215 0.073 0.532 104 G N -0.580 108.175 108.800 -0.075 0.000 2.459 104 G HA2 -0.397 3.464 3.960 -0.165 0.000 0.217 104 G HA3 -0.397 3.532 3.960 -0.051 0.000 0.217 104 G C 0.993 175.916 174.900 0.039 0.000 1.183 104 G CA 2.115 47.172 45.100 -0.071 0.000 0.776 104 G HN 0.637 8.703 8.290 -0.053 0.192 0.552 105 L N 0.221 121.459 121.223 0.024 0.000 2.129 105 L HA -0.394 3.984 4.340 0.064 0.000 0.212 105 L C 2.152 179.078 176.870 0.093 0.000 1.087 105 L CA 3.490 58.360 54.840 0.050 0.000 0.757 105 L CB -0.385 41.680 42.059 0.009 0.000 0.896 105 L HN -0.331 7.892 8.230 -0.012 0.000 0.434 106 V N -1.160 118.818 119.914 0.107 0.000 2.379 106 V HA -0.383 3.782 4.120 0.075 0.000 0.245 106 V C 2.287 178.546 176.094 0.275 0.000 1.044 106 V CA 2.869 65.261 62.300 0.154 0.000 1.036 106 V CB -0.642 31.291 31.823 0.183 0.000 0.664 106 V HN -0.857 7.260 8.190 0.076 0.118 0.453 107 F N 0.007 119.968 119.950 0.017 0.000 2.134 107 F HA -0.362 4.144 4.527 -0.034 0.000 0.299 107 F C 1.955 177.738 175.800 -0.029 0.000 1.097 107 F CA 2.331 60.323 58.000 -0.014 0.000 1.264 107 F CB -1.138 37.859 39.000 -0.005 0.000 1.001 107 F HN -0.538 7.919 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 -0.196 4.170 4.320 0.078 0.000 0.216 108 A C 1.503 179.164 177.584 0.128 0.000 1.170 108 A CA 2.368 54.476 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 0.166 8.452 8.150 0.227 0.000 0.447 109 A N -0.159 122.773 122.820 0.187 0.000 1.892 109 A HA -0.236 4.324 4.320 0.400 0.000 0.218 109 A C 1.880 179.716 177.584 0.419 0.000 1.188 109 A CA 3.080 55.317 52.037 0.332 0.000 0.631 109 A CB -0.460 18.700 19.000 0.267 0.000 0.822 109 A HN 0.059 8.127 8.150 0.172 0.184 0.447 110 V N -4.004 116.031 119.914 0.200 0.000 2.490 110 V HA -0.463 3.994 4.120 0.563 0.000 0.250 110 V C 1.469 177.328 176.094 -0.391 0.000 1.061 110 V CA 3.307 65.604 62.300 -0.004 0.000 1.064 110 V CB -1.163 30.399 31.823 -0.434 0.000 0.670 110 V HN -0.493 7.766 8.190 0.114 0.000 0.461 111 A N -0.405 122.258 122.820 -0.262 0.000 1.877 111 A HA -0.309 3.857 4.320 -0.257 0.000 0.216 111 A C 2.056 179.632 177.584 -0.014 0.000 1.186 111 A CA 3.317 55.256 52.037 -0.164 0.000 0.620 111 A CB -0.920 18.036 19.000 -0.073 0.000 0.822 111 A HN -0.474 7.474 8.150 -0.145 0.114 0.443 112 T N 0.064 114.626 114.554 0.014 0.000 2.684 112 T HA -0.426 3.887 4.350 -0.063 0.000 0.267 112 T C 1.973 176.609 174.700 -0.107 0.000 1.036 112 T CA 3.935 65.987 62.100 -0.080 0.000 1.148 112 T CB -0.155 68.609 68.868 -0.174 0.000 0.863 112 T HN -0.342 7.931 8.240 0.056 0.000 0.436 113 W N 2.505 123.693 121.300 -0.187 0.000 2.436 113 W HA -0.285 4.206 4.660 -0.281 0.000 0.284 113 W C 1.233 177.848 176.519 0.159 0.000 1.225 113 W CA 2.363 59.652 57.345 -0.093 0.000 1.271 113 W CB -0.275 29.194 29.460 0.015 0.000 1.114 113 W HN -0.488 7.854 8.180 0.270 0.000 0.559 114 F N -2.021 117.728 119.950 -0.335 0.000 2.216 114 F HA -0.296 3.714 4.527 -0.861 0.000 0.300 114 F C 1.566 177.169 175.800 -0.330 0.000 1.085 114 F CA 2.100 59.803 58.000 -0.494 0.000 1.326 114 F CB -0.440 38.390 39.000 -0.283 0.000 1.027 114 F HN -0.142 8.099 8.300 0.255 0.211 0.497 115 V N -3.441 116.464 119.914 -0.016 0.000 2.548 115 V HA -0.290 3.802 4.120 -0.048 0.000 0.249 115 V C 1.241 177.290 176.094 -0.075 0.000 1.055 115 V CA 1.892 64.164 62.300 -0.047 0.000 1.065 115 V CB -0.121 31.685 31.823 -0.028 0.000 0.681 115 V HN -0.728 7.354 8.190 0.023 0.122 0.462 116 G N -0.193 108.561 108.800 -0.077 0.000 3.541 116 G HA2 0.019 3.957 3.960 -0.037 0.000 0.253 116 G HA3 0.019 3.980 3.960 0.002 0.000 0.253 116 G C -1.379 173.482 174.900 -0.066 0.000 1.017 116 G CA -0.008 45.067 45.100 -0.043 0.000 1.832 116 G HN -0.668 7.450 8.290 -0.075 0.127 0.649 117 R N 1.128 121.559 120.500 -0.116 0.000 2.747 117 R HA 0.144 4.440 4.340 -0.073 0.000 0.200 117 R C -0.148 176.077 176.300 -0.124 0.000 1.438 117 R CA 0.251 56.272 56.100 -0.131 0.000 1.334 117 R CB 1.168 31.319 30.300 -0.250 0.000 1.523 117 R HN -0.469 7.654 8.270 -0.112 0.080 0.741 118 E N 0.161 120.312 120.200 -0.082 0.000 2.153 118 E HA -0.228 4.072 4.350 -0.082 0.000 0.194 118 E C 0.332 176.891 176.600 -0.068 0.000 0.988 118 E CA 1.232 57.590 56.400 -0.071 0.000 0.811 118 E CB -0.082 29.588 29.700 -0.049 0.000 0.746 118 E HN 0.243 8.565 8.360 -0.063 0.000 0.466 119 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 119 Q HA 0.000 4.309 4.340 -0.052 0.000 0.214 119 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 119 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 119 Q HN 0.000 8.216 8.270 -0.054 0.022 0.481