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 3g1b_1_B DATA FIRST_RESID 39 DATA SEQUENCE SLYRVLILND DYTPAEFVVY VLERFFNKSR EDATRIMLHV HQNGVGVCGV DATA SEQUENCE YTYEVAETKV AQVIDSARRH QHPLQCTMEK D 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 39 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 39 S C 0.000 174.682 174.600 0.137 0.000 1.055 39 S CA 0.000 58.233 58.200 0.055 0.000 1.107 39 S CB 0.000 63.233 63.200 0.054 0.000 0.593 40 L N 0.399 121.634 121.223 0.019 0.000 2.313 40 L HA 0.340 4.962 4.340 0.324 -0.087 0.268 40 L C -1.128 175.699 176.870 -0.073 0.000 1.010 40 L CA -0.550 54.366 54.840 0.125 0.000 0.814 40 L CB 2.105 44.202 42.059 0.063 0.000 1.304 40 L HN 0.136 8.328 8.230 -0.064 0.000 0.441 41 Y N -1.325 119.046 120.300 0.117 0.000 2.406 41 Y HA 0.459 5.275 4.550 0.111 -0.199 0.340 41 Y C -1.300 174.665 175.900 0.108 0.000 0.975 41 Y CA -1.171 57.006 58.100 0.129 0.000 1.056 41 Y CB 3.450 42.019 38.460 0.182 0.000 1.210 41 Y HN 0.656 9.172 8.280 0.394 0.000 0.448 42 R N 1.477 122.076 120.500 0.164 0.000 2.349 42 R HA 0.634 5.223 4.340 0.105 -0.186 0.299 42 R C -1.109 175.288 176.300 0.162 0.000 1.027 42 R CA -1.584 54.586 56.100 0.117 0.000 0.958 42 R CB 1.659 31.980 30.300 0.035 0.000 1.047 42 R HN 0.575 8.911 8.270 0.110 0.000 0.468 43 V N 3.963 123.982 119.914 0.174 0.000 2.439 43 V HA 0.372 4.727 4.120 0.150 -0.145 0.282 43 V C -1.396 174.705 176.094 0.012 0.000 1.039 43 V CA -0.588 61.801 62.300 0.149 0.000 0.913 43 V CB 1.132 33.136 31.823 0.302 0.000 0.983 43 V HN 0.254 8.556 8.190 0.186 0.000 0.460 44 L N 5.862 127.095 121.223 0.017 0.000 2.342 44 L HA 0.996 5.507 4.340 -0.043 -0.197 0.271 44 L C -0.456 176.405 176.870 -0.016 0.000 1.008 44 L CA -2.014 52.818 54.840 -0.014 0.000 0.818 44 L CB 2.874 44.944 42.059 0.018 0.000 1.296 44 L HN 0.519 8.777 8.230 0.048 0.000 0.427 45 I N -4.976 115.577 120.570 -0.029 0.000 2.693 45 I HA 0.797 5.127 4.170 0.023 -0.147 0.303 45 I C -1.757 174.369 176.117 0.015 0.000 1.025 45 I CA -2.437 58.866 61.300 0.005 0.000 1.086 45 I CB 3.245 41.249 38.000 0.006 0.000 1.268 45 I HN -0.099 8.084 8.210 -0.046 0.000 0.440 46 L N -0.531 120.711 121.223 0.030 0.000 2.334 46 L HA 0.531 5.027 4.340 0.008 -0.152 0.276 46 L C -0.099 176.789 176.870 0.030 0.000 1.014 46 L CA -2.137 52.716 54.840 0.023 0.000 0.815 46 L CB 0.861 42.938 42.059 0.029 0.000 1.268 46 L HN -0.302 7.954 8.230 0.043 0.000 0.428 47 N N 3.566 122.269 118.700 0.006 0.000 2.479 47 N HA -0.152 4.608 4.740 0.033 0.000 0.257 47 N C -1.575 173.943 175.510 0.013 0.000 1.232 47 N CA 1.164 54.218 53.050 0.007 0.000 0.920 47 N CB 1.119 39.579 38.487 -0.046 0.000 1.105 47 N HN -0.105 8.159 8.380 -0.013 0.109 0.444 48 D N 1.110 121.525 120.400 0.024 0.000 2.596 48 D HA 0.065 4.686 4.640 -0.032 0.000 0.262 48 D C -1.280 174.970 176.300 -0.083 0.000 1.210 48 D CA -1.146 52.855 54.000 0.001 0.000 0.873 48 D CB 2.594 43.468 40.800 0.123 0.000 1.408 48 D HN -0.223 8.171 8.370 0.041 0.000 0.441 49 D N -2.433 117.778 120.400 -0.315 0.000 2.339 49 D HA 0.065 4.581 4.640 -0.207 0.000 0.217 49 D C -0.751 175.314 176.300 -0.391 0.000 1.050 49 D CA 0.969 54.727 54.000 -0.403 0.000 0.856 49 D CB 0.073 40.534 40.800 -0.565 0.000 0.922 49 D HN 0.375 8.474 8.370 -0.451 0.000 0.518 50 Y N -2.545 117.773 120.300 0.029 0.000 2.609 50 Y HA 0.134 4.698 4.550 0.023 0.000 0.281 50 Y C 0.749 176.639 175.900 -0.016 0.000 1.132 50 Y CA 0.524 58.638 58.100 0.023 0.000 1.264 50 Y CB 1.114 39.598 38.460 0.040 0.000 1.325 50 Y HN 0.075 8.630 8.280 -0.025 -0.290 0.514 51 T N 3.983 118.615 114.554 0.129 0.000 2.853 51 T HA 0.068 4.243 4.350 -0.292 0.000 0.298 51 T C -1.887 172.757 174.700 -0.094 0.000 0.978 51 T CA 0.349 62.403 62.100 -0.076 0.000 1.152 51 T CB -0.104 68.795 68.868 0.052 0.000 0.914 51 T HN -0.291 8.436 8.240 0.173 -0.383 0.539 52 P HA 0.083 4.479 4.420 -0.039 0.000 0.271 52 P C 0.293 177.600 177.300 0.012 0.000 1.216 52 P CA -0.639 62.417 63.100 -0.072 0.000 0.776 52 P CB 0.856 32.513 31.700 -0.073 0.000 0.881 53 A N 4.850 127.674 122.820 0.007 0.000 1.903 53 A HA -0.414 3.914 4.320 0.013 0.000 0.219 53 A C 2.295 179.904 177.584 0.040 0.000 1.191 53 A CA 3.366 55.408 52.037 0.008 0.000 0.638 53 A CB -0.487 18.488 19.000 -0.041 0.000 0.823 53 A HN 0.633 8.777 8.150 -0.010 0.000 0.451 54 E N -2.763 117.469 120.200 0.054 0.000 2.204 54 E HA -0.230 4.155 4.350 0.059 0.000 0.194 54 E C 2.188 178.865 176.600 0.128 0.000 0.989 54 E CA 2.384 58.830 56.400 0.076 0.000 0.824 54 E CB -0.374 29.368 29.700 0.070 0.000 0.756 54 E HN 0.434 8.820 8.360 0.044 0.000 0.477 55 F N 1.311 121.262 119.950 0.002 0.000 2.206 55 F HA -0.261 4.292 4.527 0.042 0.000 0.298 55 F C 0.920 176.800 175.800 0.134 0.000 1.090 55 F CA 3.007 61.027 58.000 0.032 0.000 1.323 55 F CB 0.255 39.213 39.000 -0.071 0.000 1.028 55 F HN -0.696 7.724 8.300 0.222 0.012 0.492 56 V N -0.136 119.803 119.914 0.042 0.000 2.343 56 V HA -0.633 3.450 4.120 -0.062 0.000 0.247 56 V C 1.674 177.751 176.094 -0.028 0.000 1.051 56 V CA 4.916 67.209 62.300 -0.012 0.000 1.036 56 V CB -0.204 31.653 31.823 0.057 0.000 0.654 56 V HN -0.619 7.649 8.190 0.129 0.000 0.451 57 V N 0.087 120.007 119.914 0.010 0.000 2.332 57 V HA -0.566 3.562 4.120 0.012 0.000 0.248 57 V C 1.561 177.659 176.094 0.007 0.000 1.055 57 V CA 4.603 66.913 62.300 0.017 0.000 1.038 57 V CB -0.181 31.661 31.823 0.032 0.000 0.651 57 V HN -0.517 7.690 8.190 0.027 0.000 0.450 58 Y N 0.909 121.123 120.300 -0.143 0.000 2.128 58 Y HA -0.386 4.093 4.550 -0.119 0.000 0.284 58 Y C 1.865 177.633 175.900 -0.220 0.000 1.154 58 Y CA 3.191 61.182 58.100 -0.182 0.000 1.149 58 Y CB -0.072 38.267 38.460 -0.202 0.000 0.976 58 Y HN -0.536 7.810 8.280 0.110 0.000 0.505 59 V N -0.803 118.949 119.914 -0.270 0.000 2.287 59 V HA -0.644 3.418 4.120 -0.096 0.000 0.248 59 V C 1.847 178.012 176.094 0.118 0.000 1.053 59 V CA 4.650 66.891 62.300 -0.099 0.000 1.027 59 V CB -0.184 31.605 31.823 -0.057 0.000 0.646 59 V HN -0.109 7.917 8.190 -0.274 0.000 0.447 60 L N -1.755 119.531 121.223 0.105 0.000 2.083 60 L HA -0.444 4.171 4.340 0.458 0.000 0.209 60 L C 2.346 179.286 176.870 0.117 0.000 1.083 60 L CA 3.321 58.286 54.840 0.209 0.000 0.752 60 L CB -0.478 41.627 42.059 0.076 0.000 0.899 60 L HN -0.404 7.844 8.230 0.030 0.000 0.433 61 E N -1.604 118.568 120.200 -0.046 0.000 2.107 61 E HA -0.280 4.189 4.350 -0.049 -0.149 0.191 61 E C 2.315 178.773 176.600 -0.236 0.000 0.982 61 E CA 2.613 58.947 56.400 -0.110 0.000 0.809 61 E CB -0.065 29.561 29.700 -0.123 0.000 0.756 61 E HN -0.358 7.955 8.360 -0.079 0.000 0.459 62 R N -1.631 118.592 120.500 -0.463 0.000 2.100 62 R HA -0.159 3.820 4.340 -0.603 0.000 0.220 62 R C 1.829 177.652 176.300 -0.796 0.000 1.091 62 R CA 2.700 58.340 56.100 -0.767 0.000 0.986 62 R CB 0.344 29.851 30.300 -1.322 0.000 0.888 62 R HN -0.345 7.631 8.270 -0.491 0.000 0.444 63 F N -6.036 113.714 119.950 -0.334 0.000 2.720 63 F HA 0.080 4.326 4.527 -0.469 0.000 0.301 63 F C -0.592 174.738 175.800 -0.784 0.000 1.103 63 F CA 1.030 58.682 58.000 -0.580 0.000 1.291 63 F CB 1.960 40.502 39.000 -0.764 0.000 1.086 63 F HN -0.247 7.894 8.300 -0.265 0.000 0.592 64 F N -3.421 116.582 119.950 0.088 0.000 2.772 64 F HA 0.482 5.130 4.527 0.201 0.000 0.316 64 F C -0.536 175.310 175.800 0.077 0.000 1.114 64 F CA -1.135 56.944 58.000 0.131 0.000 1.191 64 F CB 1.186 40.270 39.000 0.139 0.000 1.065 64 F HN -0.839 7.513 8.300 0.086 0.000 0.534 65 N N -0.862 117.901 118.700 0.105 0.000 2.708 65 N HA -0.449 4.291 4.740 -0.000 0.000 0.249 65 N C -1.071 174.476 175.510 0.062 0.000 1.097 65 N CA 1.111 54.193 53.050 0.054 0.000 0.710 65 N CB -1.013 37.513 38.487 0.065 0.000 1.032 65 N HN -0.095 8.299 8.380 0.023 0.000 0.551 66 K N -1.639 118.805 120.400 0.073 0.000 2.249 66 K HA 0.232 4.581 4.320 0.048 0.000 0.280 66 K C 0.456 177.065 176.600 0.015 0.000 1.033 66 K CA -1.674 54.643 56.287 0.050 0.000 0.946 66 K CB 0.398 32.933 32.500 0.058 0.000 1.005 66 K HN -0.806 7.479 8.250 0.089 0.018 0.469 67 S N 3.179 118.885 115.700 0.009 0.000 2.580 67 S HA -0.025 4.443 4.470 -0.003 0.000 0.266 67 S C 0.959 175.559 174.600 0.001 0.000 1.354 67 S CA -0.184 58.017 58.200 0.001 0.000 1.008 67 S CB 1.284 64.484 63.200 0.000 0.000 0.898 67 S HN 0.420 8.737 8.310 0.012 0.000 0.555 68 R N 2.479 122.978 120.500 -0.001 0.000 2.091 68 R HA -0.280 4.245 4.340 0.002 -0.183 0.238 68 R C 2.501 178.803 176.300 0.003 0.000 1.136 68 R CA 3.239 59.340 56.100 0.002 0.000 0.959 68 R CB -0.698 29.604 30.300 0.003 0.000 0.856 68 R HN 0.624 8.893 8.270 -0.002 0.000 0.437 69 E N -2.694 117.507 120.200 0.001 0.000 2.051 69 E HA -0.300 4.051 4.350 0.001 0.000 0.192 69 E C 2.209 178.808 176.600 -0.001 0.000 0.991 69 E CA 3.519 59.919 56.400 -0.000 0.000 0.799 69 E CB -0.588 29.110 29.700 -0.002 0.000 0.748 69 E HN 0.323 8.683 8.360 -0.000 0.000 0.449 70 D N -0.277 120.121 120.400 -0.002 0.000 2.117 70 D HA -0.238 4.396 4.640 -0.010 0.000 0.198 70 D C 2.284 178.584 176.300 -0.000 0.000 0.982 70 D CA 2.990 56.987 54.000 -0.005 0.000 0.828 70 D CB -0.516 40.282 40.800 -0.004 0.000 0.967 70 D HN -0.572 7.797 8.370 -0.001 0.000 0.464 71 A N -0.149 122.674 122.820 0.006 0.000 1.902 71 A HA -0.343 3.984 4.320 0.011 0.000 0.217 71 A C 2.015 179.605 177.584 0.010 0.000 1.181 71 A CA 3.396 55.439 52.037 0.010 0.000 0.623 71 A CB -0.533 18.473 19.000 0.011 0.000 0.818 71 A HN 0.232 8.385 8.150 0.006 0.000 0.443 72 T N 1.161 115.720 114.554 0.008 0.000 2.746 72 T HA -0.382 3.973 4.350 0.009 0.000 0.267 72 T C 2.058 176.767 174.700 0.014 0.000 1.039 72 T CA 5.823 67.928 62.100 0.009 0.000 1.142 72 T CB -0.341 68.530 68.868 0.005 0.000 0.866 72 T HN -0.267 7.977 8.240 0.007 0.000 0.444 73 R N 0.585 121.093 120.500 0.012 0.000 2.075 73 R HA -0.337 4.020 4.340 0.027 0.000 0.232 73 R C 2.257 178.584 176.300 0.045 0.000 1.126 73 R CA 3.654 59.766 56.100 0.020 0.000 0.963 73 R CB -0.271 30.029 30.300 -0.000 0.000 0.858 73 R HN -0.457 7.817 8.270 0.006 0.000 0.435 74 I N 0.899 121.486 120.570 0.028 0.000 2.202 74 I HA -0.546 3.668 4.170 0.072 0.000 0.242 74 I C 1.451 177.615 176.117 0.079 0.000 1.091 74 I CA 4.470 65.800 61.300 0.049 0.000 1.368 74 I CB -0.040 37.959 38.000 -0.002 0.000 1.058 74 I HN -0.013 8.204 8.210 0.011 0.000 0.410 75 M N 0.934 120.562 119.600 0.047 0.000 2.082 75 M HA -0.501 4.007 4.480 0.046 0.000 0.258 75 M C 1.656 177.995 176.300 0.065 0.000 1.069 75 M CA 3.124 58.452 55.300 0.045 0.000 1.102 75 M CB -0.352 32.261 32.600 0.023 0.000 1.336 75 M HN -0.372 7.937 8.290 0.032 0.000 0.404 76 L N -3.033 118.227 121.223 0.062 0.000 2.093 76 L HA -0.456 3.913 4.340 0.048 0.000 0.208 76 L C 2.017 178.965 176.870 0.129 0.000 1.085 76 L CA 2.951 57.834 54.840 0.073 0.000 0.755 76 L CB -0.624 41.462 42.059 0.045 0.000 0.904 76 L HN -0.252 8.010 8.230 0.053 0.000 0.435 77 H N 0.189 119.280 119.070 0.035 0.000 2.353 77 H HA -0.333 4.241 4.556 0.029 0.000 0.300 77 H C 2.219 177.567 175.328 0.033 0.000 1.090 77 H CA 4.185 60.249 56.048 0.027 0.000 1.327 77 H CB 0.073 29.838 29.762 0.004 0.000 1.383 77 H HN -0.162 8.248 8.280 0.217 0.000 0.508 78 V N -0.466 119.447 119.914 -0.002 0.000 2.343 78 V HA -0.502 3.529 4.120 -0.148 0.000 0.247 78 V C 1.860 177.930 176.094 -0.039 0.000 1.051 78 V CA 4.202 66.468 62.300 -0.057 0.000 1.036 78 V CB -0.240 31.596 31.823 0.022 0.000 0.654 78 V HN -0.086 8.164 8.190 0.100 0.000 0.451 79 H N -0.118 118.911 119.070 -0.068 0.000 2.352 79 H HA -0.242 4.479 4.556 -0.053 -0.197 0.299 79 H C 1.661 176.940 175.328 -0.082 0.000 1.097 79 H CA 2.944 58.957 56.048 -0.059 0.000 1.311 79 H CB 0.261 30.003 29.762 -0.033 0.000 1.377 79 H HN -0.545 7.833 8.280 0.163 0.000 0.504 80 Q N -2.741 117.034 119.800 -0.042 0.000 2.137 80 Q HA -0.144 4.130 4.340 -0.110 0.000 0.198 80 Q C 1.057 176.952 176.000 -0.175 0.000 0.960 80 Q CA 1.963 57.707 55.803 -0.099 0.000 0.847 80 Q CB 0.715 29.441 28.738 -0.019 0.000 0.915 80 Q HN -0.280 7.911 8.270 0.013 0.087 0.448 81 N N -3.444 115.094 118.700 -0.270 0.000 2.294 81 N HA 0.035 4.655 4.740 -0.199 0.000 0.186 81 N C 0.477 175.869 175.510 -0.196 0.000 1.107 81 N CA -0.106 52.775 53.050 -0.281 0.000 0.884 81 N CB 1.465 39.615 38.487 -0.561 0.000 1.030 81 N HN -0.185 8.005 8.380 -0.317 0.000 0.482 82 G N -0.937 107.758 108.800 -0.176 0.000 2.234 82 G HA2 -0.362 3.533 3.960 -0.109 0.000 0.235 82 G HA3 -0.362 3.539 3.960 -0.098 0.000 0.235 82 G C -1.960 172.895 174.900 -0.076 0.000 0.997 82 G CA 0.414 45.447 45.100 -0.112 0.000 0.623 82 G HN 0.331 8.408 8.290 -0.189 0.099 0.514 83 V N -0.166 119.694 119.914 -0.091 0.000 3.147 83 V HA 0.790 5.095 4.120 -0.020 -0.198 0.299 83 V C -2.111 173.976 176.094 -0.011 0.000 1.302 83 V CA -2.195 60.084 62.300 -0.036 0.000 1.015 83 V CB 2.849 34.663 31.823 -0.014 0.000 1.086 83 V HN -0.581 7.453 8.190 -0.146 0.068 0.437 84 G N 3.717 112.539 108.800 0.037 0.000 2.646 84 G HA2 0.439 4.509 3.960 0.182 0.000 0.291 84 G HA3 0.439 4.501 3.960 0.170 0.000 0.291 84 G C -2.971 171.942 174.900 0.022 0.000 1.445 84 G CA -0.194 44.974 45.100 0.114 0.000 0.814 84 G HN -0.286 8.014 8.290 0.018 0.000 0.495 85 V N 0.142 120.058 119.914 0.002 0.000 2.432 85 V HA 0.125 4.344 4.120 -0.062 -0.136 0.275 85 V C 0.203 176.212 176.094 -0.142 0.000 1.043 85 V CA 0.139 62.402 62.300 -0.062 0.000 0.925 85 V CB 1.256 33.050 31.823 -0.048 0.000 0.985 85 V HN 0.221 8.427 8.190 0.026 0.000 0.466 86 C N 7.903 127.044 119.300 -0.265 0.000 2.527 86 C HA 0.110 4.303 4.460 -0.445 0.000 0.280 86 C C -0.256 174.554 174.990 -0.300 0.000 1.353 86 C CA 0.517 59.208 59.018 -0.545 0.000 1.749 86 C CB 1.100 27.989 27.740 -1.418 0.000 2.088 86 C HN 0.854 8.939 8.230 -0.243 0.000 0.508 87 G N -3.149 105.598 108.800 -0.088 0.000 2.328 87 G HA2 0.031 3.934 3.960 -0.096 0.000 0.295 87 G HA3 0.031 4.100 3.960 0.181 0.000 0.295 87 G C -3.251 171.554 174.900 -0.158 0.000 1.413 87 G CA 0.241 45.329 45.100 -0.021 0.000 0.817 87 G HN -0.835 7.403 8.290 -0.088 0.000 0.546 88 V N 0.135 119.706 119.914 -0.572 0.000 2.638 88 V HA 0.824 5.063 4.120 -0.134 -0.200 0.306 88 V C -1.061 174.607 176.094 -0.709 0.000 1.052 88 V CA -1.467 60.601 62.300 -0.387 0.000 0.885 88 V CB 2.852 34.559 31.823 -0.193 0.000 0.999 88 V HN 0.251 7.981 8.190 -0.767 0.000 0.424 89 Y N 4.159 124.544 120.300 0.141 0.000 2.689 89 Y HA 0.294 4.909 4.550 0.108 0.000 0.333 89 Y C -1.232 174.773 175.900 0.176 0.000 1.190 89 Y CA -1.753 56.425 58.100 0.130 0.000 1.063 89 Y CB 3.775 42.300 38.460 0.109 0.000 1.294 89 Y HN 0.484 8.869 8.280 0.176 0.000 0.466 90 T N -2.300 112.446 114.554 0.320 0.000 2.855 90 T HA 0.002 4.541 4.350 0.316 0.000 0.314 90 T C 0.837 175.691 174.700 0.255 0.000 1.077 90 T CA -0.339 61.929 62.100 0.280 0.000 1.095 90 T CB 0.959 69.942 68.868 0.191 0.000 0.987 90 T HN 0.100 8.522 8.240 0.304 0.000 0.546 91 Y N 4.768 125.097 120.300 0.049 0.000 2.069 91 Y HA -0.625 3.530 4.550 -0.658 0.000 0.278 91 Y C 1.548 177.335 175.900 -0.189 0.000 1.175 91 Y CA 5.151 63.050 58.100 -0.335 0.000 1.134 91 Y CB -0.067 38.128 38.460 -0.441 0.000 0.965 91 Y HN 0.951 9.445 8.280 0.358 0.000 0.498 92 E N -3.408 116.763 120.200 -0.049 0.000 2.152 92 E HA -0.220 4.169 4.350 -0.239 -0.183 0.192 92 E C 2.436 178.958 176.600 -0.130 0.000 0.983 92 E CA 3.197 59.525 56.400 -0.120 0.000 0.818 92 E CB -0.631 29.069 29.700 -0.001 0.000 0.758 92 E HN 0.399 8.813 8.360 0.090 0.000 0.467 93 V N 0.590 120.466 119.914 -0.062 0.000 2.453 93 V HA -0.442 3.602 4.120 -0.128 0.000 0.247 93 V C 1.453 177.440 176.094 -0.178 0.000 1.048 93 V CA 4.000 66.239 62.300 -0.102 0.000 1.049 93 V CB -0.174 31.634 31.823 -0.025 0.000 0.672 93 V HN -0.782 7.408 8.190 0.000 0.000 0.457 94 A N 0.174 122.954 122.820 -0.066 0.000 1.883 94 A HA -0.438 3.893 4.320 0.018 0.000 0.217 94 A C 1.759 179.257 177.584 -0.143 0.000 1.186 94 A CA 3.666 55.690 52.037 -0.021 0.000 0.624 94 A CB -0.883 18.183 19.000 0.110 0.000 0.822 94 A HN 0.234 8.387 8.150 0.006 0.000 0.444 95 E N -2.267 117.770 120.200 -0.270 0.000 2.118 95 E HA -0.339 3.865 4.350 -0.243 0.000 0.195 95 E C 2.626 179.114 176.600 -0.187 0.000 0.992 95 E CA 2.906 59.145 56.400 -0.268 0.000 0.804 95 E CB -0.164 29.325 29.700 -0.352 0.000 0.741 95 E HN -0.295 7.855 8.360 -0.350 0.000 0.458 96 T N 1.895 116.336 114.554 -0.188 0.000 2.777 96 T HA -0.338 3.923 4.350 -0.147 0.000 0.266 96 T C 1.794 176.369 174.700 -0.207 0.000 1.040 96 T CA 4.878 66.875 62.100 -0.172 0.000 1.141 96 T CB -0.380 68.391 68.868 -0.162 0.000 0.868 96 T HN -0.471 7.549 8.240 -0.196 0.102 0.444 97 K N 1.475 121.723 120.400 -0.253 0.000 2.026 97 K HA -0.220 3.867 4.320 -0.389 0.000 0.208 97 K C 2.371 178.856 176.600 -0.191 0.000 1.048 97 K CA 2.697 58.801 56.287 -0.305 0.000 0.929 97 K CB -0.567 31.734 32.500 -0.332 0.000 0.713 97 K HN -0.378 7.713 8.250 -0.264 0.000 0.439 98 V N 0.182 120.047 119.914 -0.082 0.000 2.287 98 V HA -0.445 3.689 4.120 0.023 0.000 0.248 98 V C 2.023 178.059 176.094 -0.095 0.000 1.053 98 V CA 4.072 66.349 62.300 -0.038 0.000 1.027 98 V CB -0.217 31.588 31.823 -0.030 0.000 0.646 98 V HN -0.093 8.049 8.190 -0.080 0.000 0.447 99 A N -1.887 120.860 122.820 -0.121 0.000 1.902 99 A HA -0.425 3.844 4.320 -0.086 0.000 0.217 99 A C 2.039 179.525 177.584 -0.163 0.000 1.181 99 A CA 3.320 55.288 52.037 -0.115 0.000 0.623 99 A CB -0.853 18.085 19.000 -0.103 0.000 0.818 99 A HN -0.289 7.785 8.150 -0.127 0.000 0.443 100 Q N -1.455 118.189 119.800 -0.261 0.000 2.124 100 Q HA -0.363 3.822 4.340 -0.258 0.000 0.202 100 Q C 2.825 178.444 176.000 -0.636 0.000 0.977 100 Q CA 3.199 58.752 55.803 -0.415 0.000 0.850 100 Q CB 0.024 28.457 28.738 -0.508 0.000 0.901 100 Q HN -0.328 7.785 8.270 -0.262 0.000 0.429 101 V N 0.696 120.260 119.914 -0.583 0.000 2.307 101 V HA -0.501 3.264 4.120 -0.593 0.000 0.245 101 V C 1.743 177.784 176.094 -0.089 0.000 1.045 101 V CA 4.411 66.480 62.300 -0.385 0.000 1.024 101 V CB -0.213 31.546 31.823 -0.106 0.000 0.651 101 V HN -0.201 7.707 8.190 -0.470 0.000 0.449 102 I N 0.755 121.291 120.570 -0.056 0.000 2.179 102 I HA -0.533 3.672 4.170 0.058 0.000 0.242 102 I C 1.824 177.961 176.117 0.033 0.000 1.088 102 I CA 4.385 65.694 61.300 0.016 0.000 1.357 102 I CB -0.179 37.822 38.000 0.001 0.000 1.051 102 I HN -0.418 7.740 8.210 -0.087 0.000 0.409 103 D N -0.767 119.630 120.400 -0.005 0.000 2.106 103 D HA -0.431 4.228 4.640 0.031 0.000 0.191 103 D C 2.164 178.535 176.300 0.118 0.000 0.997 103 D CA 3.645 57.663 54.000 0.030 0.000 0.834 103 D CB -0.098 40.704 40.800 0.003 0.000 0.956 103 D HN -0.266 8.076 8.370 -0.047 0.000 0.448 104 S N -0.237 115.559 115.700 0.160 0.000 2.356 104 S HA -0.438 4.315 4.470 0.472 0.000 0.223 104 S C 2.122 177.027 174.600 0.509 0.000 1.032 104 S CA 3.181 61.632 58.200 0.418 0.000 1.005 104 S CB -0.323 63.179 63.200 0.503 0.000 0.867 104 S HN -0.446 7.892 8.310 0.046 0.000 0.449 105 A N 2.109 125.164 122.820 0.393 0.000 1.877 105 A HA -0.335 4.180 4.320 0.325 0.000 0.216 105 A C 2.197 179.840 177.584 0.098 0.000 1.186 105 A CA 3.181 55.409 52.037 0.319 0.000 0.620 105 A CB -0.621 18.580 19.000 0.335 0.000 0.822 105 A HN 0.145 8.477 8.150 0.304 0.000 0.443 106 R N -2.813 117.738 120.500 0.085 0.000 2.092 106 R HA -0.174 4.153 4.340 -0.021 0.000 0.231 106 R C 3.449 179.730 176.300 -0.031 0.000 1.119 106 R CA 1.740 57.845 56.100 0.008 0.000 0.970 106 R CB -0.573 29.733 30.300 0.011 0.000 0.864 106 R HN -0.148 8.185 8.270 0.105 0.000 0.440 107 R N -2.453 118.062 120.500 0.024 0.000 2.237 107 R HA -0.145 4.152 4.340 -0.071 0.000 0.219 107 R C 1.498 177.693 176.300 -0.175 0.000 1.080 107 R CA 2.313 58.386 56.100 -0.044 0.000 0.995 107 R CB -0.400 29.901 30.300 0.001 0.000 0.875 107 R HN -0.422 7.901 8.270 0.088 0.000 0.462 108 H N -3.153 115.777 119.070 -0.234 0.000 2.529 108 H HA 0.088 4.432 4.556 -0.353 0.000 0.277 108 H C -1.322 173.496 175.328 -0.849 0.000 1.004 108 H CA 0.103 55.858 56.048 -0.488 0.000 1.167 108 H CB -0.413 28.961 29.762 -0.647 0.000 1.445 108 H HN -0.657 7.521 8.280 0.067 0.142 0.554 109 Q N -5.276 114.252 119.800 -0.453 0.000 2.502 109 Q HA -0.436 3.761 4.340 -0.239 0.000 0.273 109 Q C -1.161 174.585 176.000 -0.422 0.000 1.127 109 Q CA 1.530 57.097 55.803 -0.392 0.000 0.952 109 Q CB -2.557 25.986 28.738 -0.325 0.000 1.333 109 Q HN -0.274 7.634 8.270 -0.286 0.191 0.494 110 H N -2.000 116.992 119.070 -0.129 0.000 2.690 110 H HA 0.429 4.941 4.556 -0.074 0.000 0.368 110 H C -1.738 173.575 175.328 -0.026 0.000 1.150 110 H CA -2.623 53.364 56.048 -0.102 0.000 1.174 110 H CB 2.541 32.178 29.762 -0.208 0.000 1.684 110 H HN -0.345 7.765 8.280 -0.283 0.000 0.538 111 P HA 0.058 4.516 4.420 0.063 0.000 0.261 111 P C -0.558 176.826 177.300 0.140 0.000 1.352 111 P CA -0.255 62.905 63.100 0.100 0.000 0.891 111 P CB 0.457 32.191 31.700 0.056 0.000 1.383 112 L N 2.215 123.550 121.223 0.187 0.000 2.747 112 L HA -0.298 4.301 4.340 0.173 -0.155 0.286 112 L C -1.073 175.880 176.870 0.139 0.000 1.216 112 L CA 0.878 55.830 54.840 0.187 0.000 0.930 112 L CB -0.124 42.100 42.059 0.274 0.000 1.216 112 L HN -0.710 7.583 8.230 0.220 0.069 0.486 113 Q N 7.090 126.956 119.800 0.110 0.000 2.257 113 Q HA 0.200 4.585 4.340 0.075 0.000 0.255 113 Q C -2.080 173.963 176.000 0.072 0.000 0.920 113 Q CA -0.687 55.164 55.803 0.080 0.000 0.927 113 Q CB 2.155 30.933 28.738 0.067 0.000 1.229 113 Q HN 0.527 8.863 8.270 0.110 0.000 0.433 114 C N 4.713 124.050 119.300 0.062 0.000 2.609 114 C HA 0.985 5.656 4.460 0.054 -0.178 0.313 114 C C -1.349 173.668 174.990 0.046 0.000 1.175 114 C CA -1.662 57.390 59.018 0.058 0.000 1.434 114 C CB 2.958 30.741 27.740 0.072 0.000 2.005 114 C HN 0.382 8.645 8.230 0.056 0.000 0.471 115 T N 6.499 121.081 114.554 0.048 0.000 2.671 115 T HA 0.447 4.819 4.350 0.037 0.000 0.300 115 T C -2.348 172.391 174.700 0.065 0.000 1.238 115 T CA -1.234 60.894 62.100 0.047 0.000 1.020 115 T CB 1.368 70.263 68.868 0.045 0.000 1.503 115 T HN 0.607 8.877 8.240 0.049 0.000 0.497 116 M N -2.198 117.450 119.600 0.080 0.000 2.569 116 M HA 0.956 5.692 4.480 0.130 -0.178 0.279 116 M C -1.909 174.494 176.300 0.172 0.000 1.253 116 M CA -0.935 54.443 55.300 0.130 0.000 0.867 116 M CB 4.735 37.410 32.600 0.125 0.000 1.727 116 M HN 0.052 8.387 8.290 0.074 0.000 0.467 117 E N -0.880 119.446 120.200 0.211 0.000 2.383 117 E HA 0.438 4.913 4.350 0.208 0.000 0.275 117 E C -2.104 174.580 176.600 0.139 0.000 0.918 117 E CA -1.872 54.636 56.400 0.180 0.000 0.764 117 E CB 4.603 34.353 29.700 0.084 0.000 1.252 117 E HN 0.349 8.837 8.360 0.212 0.000 0.449 118 K N 2.774 123.162 120.400 -0.019 0.000 2.489 118 K HA -0.327 3.367 4.320 -1.044 0.000 0.278 118 K C -0.257 176.199 176.600 -0.240 0.000 1.000 118 K CA 1.387 57.406 56.287 -0.447 0.000 1.012 118 K CB 0.298 32.583 32.500 -0.359 0.000 0.903 118 K HN 0.314 8.597 8.250 0.055 0.000 0.485 119 D N 0.000 120.236 120.400 -0.273 0.000 0.000 119 D HA 0.000 4.590 4.640 -0.084 0.000 0.000 119 D CA 0.000 53.923 54.000 -0.129 0.000 0.000 119 D CB 0.000 40.744 40.800 -0.094 0.000 0.000 119 D HN 0.000 8.025 8.370 -0.402 0.104 0.000