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 2k4b_1_A DATA FIRST_RESID 31 DATA SEQUENCE FNVSNAELIV MRVIWSLGEA RVDEIYAQIP QELEWSLATV KTLLGRLVKK DATA SEQUENCE EMLSTEKEGR KFVYRPLME 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 31 F HA 0.000 4.526 4.527 -0.002 0.000 0.000 31 F C 0.000 175.800 175.800 0.000 0.000 0.000 31 F CA 0.000 58.000 58.000 -0.001 0.000 0.000 31 F CB 0.000 38.999 39.000 -0.001 0.000 0.000 32 N N 0.906 119.681 118.700 0.126 0.000 3.039 32 N HA 0.779 5.586 4.740 0.112 0.000 0.257 32 N C -2.213 173.337 175.510 0.067 0.000 1.497 32 N CA -0.505 52.598 53.050 0.088 0.000 0.861 32 N CB 2.842 41.356 38.487 0.044 0.000 1.479 32 N HN 0.400 8.813 8.380 0.055 0.000 0.547 33 V N -2.341 117.604 119.914 0.051 0.000 3.165 33 V HA 0.673 4.812 4.120 0.033 0.000 0.309 33 V C -1.456 174.653 176.094 0.025 0.000 1.267 33 V CA -0.817 61.507 62.300 0.040 0.000 1.067 33 V CB 3.174 35.029 31.823 0.052 0.000 1.082 33 V HN 0.459 8.678 8.190 0.048 0.000 0.451 34 S N 0.309 116.021 115.700 0.020 0.000 2.901 34 S HA 0.191 4.668 4.470 0.011 0.000 0.248 34 S C -1.418 173.190 174.600 0.014 0.000 1.021 34 S CA 0.479 58.687 58.200 0.012 0.000 1.090 34 S CB -0.199 63.003 63.200 0.004 0.000 1.039 34 S HN 0.272 8.594 8.310 0.021 0.000 0.514 35 N N -0.395 118.319 118.700 0.023 0.000 2.328 35 N HA 0.224 4.978 4.740 0.022 0.000 0.299 35 N C 0.377 175.912 175.510 0.041 0.000 1.179 35 N CA 0.098 53.166 53.050 0.030 0.000 0.793 35 N CB 1.841 40.349 38.487 0.036 0.000 1.366 35 N HN -0.433 7.964 8.380 0.028 0.000 0.493 36 A N 0.830 123.681 122.820 0.052 0.000 1.854 36 A HA -0.040 4.310 4.320 0.051 0.000 0.214 36 A C 0.266 177.936 177.584 0.143 0.000 1.192 36 A CA 1.647 53.729 52.037 0.075 0.000 0.611 36 A CB 0.032 19.064 19.000 0.055 0.000 0.832 36 A HN 0.293 8.471 8.150 0.046 0.000 0.442 37 E N -3.777 116.522 120.200 0.165 0.000 2.389 37 E HA 0.019 4.447 4.350 0.129 0.000 0.281 37 E C -0.354 176.321 176.600 0.126 0.000 1.072 37 E CA -0.200 56.305 56.400 0.175 0.000 0.845 37 E CB 1.205 31.091 29.700 0.310 0.000 1.239 37 E HN -0.487 7.958 8.360 0.141 0.000 0.434 38 L N -1.765 119.506 121.223 0.080 0.000 2.291 38 L HA 0.242 4.625 4.340 0.070 0.000 0.214 38 L C 1.419 178.330 176.870 0.068 0.000 1.120 38 L CA 1.512 56.392 54.840 0.067 0.000 0.799 38 L CB -0.163 41.926 42.059 0.051 0.000 0.925 38 L HN 0.327 8.595 8.230 0.064 0.000 0.446 39 I N 0.335 120.924 120.570 0.032 0.000 2.103 39 I HA -0.644 3.506 4.170 -0.034 0.000 0.241 39 I C 1.651 177.791 176.117 0.038 0.000 1.036 39 I CA 3.690 64.977 61.300 -0.022 0.000 1.300 39 I CB -0.465 37.426 38.000 -0.182 0.000 1.010 39 I HN -0.491 7.946 8.210 0.019 -0.215 0.406 40 V N -6.439 113.531 119.914 0.094 0.000 2.809 40 V HA -0.315 3.860 4.120 0.091 0.000 0.256 40 V C 1.123 177.283 176.094 0.110 0.000 1.080 40 V CA 2.901 65.267 62.300 0.110 0.000 1.102 40 V CB -0.257 31.651 31.823 0.142 0.000 0.705 40 V HN -0.307 7.963 8.190 0.133 0.000 0.475 41 M N 0.271 119.943 119.600 0.119 0.000 2.287 41 M HA -0.186 4.383 4.480 0.147 0.000 0.266 41 M C 1.673 178.113 176.300 0.234 0.000 1.079 41 M CA 3.146 58.533 55.300 0.145 0.000 1.146 41 M CB 0.071 32.730 32.600 0.098 0.000 1.374 41 M HN -0.295 7.906 8.290 0.109 0.154 0.435 42 R N -1.061 119.566 120.500 0.212 0.000 2.127 42 R HA -0.280 4.355 4.340 0.492 0.000 0.238 42 R C 2.032 178.436 176.300 0.173 0.000 1.134 42 R CA 2.935 59.196 56.100 0.269 0.000 0.975 42 R CB -0.094 30.300 30.300 0.157 0.000 0.865 42 R HN 0.058 8.416 8.270 0.146 0.000 0.447 43 V N -4.467 115.509 119.914 0.102 0.000 2.331 43 V HA -0.078 4.033 4.120 -0.015 0.000 0.242 43 V C 1.661 177.784 176.094 0.048 0.000 1.034 43 V CA 2.721 65.042 62.300 0.036 0.000 1.027 43 V CB 0.177 32.010 31.823 0.017 0.000 0.667 43 V HN -0.803 7.448 8.190 0.102 0.000 0.457 44 I N 0.690 121.326 120.570 0.109 0.000 2.286 44 I HA -0.390 3.830 4.170 0.084 0.000 0.248 44 I C 1.677 177.888 176.117 0.157 0.000 1.115 44 I CA 3.525 64.898 61.300 0.121 0.000 1.392 44 I CB -0.224 37.862 38.000 0.143 0.000 1.065 44 I HN -1.017 7.264 8.210 0.118 0.000 0.418 45 W N -0.216 121.105 121.300 0.035 0.000 2.325 45 W HA -0.412 4.270 4.660 0.036 0.000 0.299 45 W C 0.742 177.276 176.519 0.026 0.000 1.215 45 W CA 2.663 60.027 57.345 0.031 0.000 1.244 45 W CB -0.862 28.614 29.460 0.026 0.000 1.140 45 W HN -0.621 7.749 8.180 0.352 0.020 0.523 46 S N -2.128 113.369 115.700 -0.339 0.000 2.377 46 S HA -0.204 3.859 4.470 -0.677 0.000 0.223 46 S C 1.733 176.219 174.600 -0.190 0.000 1.030 46 S CA 1.930 59.850 58.200 -0.467 0.000 0.970 46 S CB -0.243 62.671 63.200 -0.477 0.000 0.830 46 S HN -0.739 7.423 8.310 -0.158 0.053 0.473 47 L N 0.294 121.461 121.223 -0.094 0.000 2.109 47 L HA -0.096 4.212 4.340 -0.054 0.000 0.207 47 L C 0.945 177.814 176.870 -0.002 0.000 1.086 47 L CA 1.120 55.937 54.840 -0.038 0.000 0.760 47 L CB 0.417 42.469 42.059 -0.012 0.000 0.910 47 L HN -0.540 7.644 8.230 -0.077 0.000 0.437 48 G N -2.772 106.046 108.800 0.029 0.000 3.141 48 G HA2 -0.319 3.681 3.960 0.067 0.000 0.205 48 G HA3 -0.319 3.665 3.960 0.039 0.000 0.205 48 G C -2.056 172.889 174.900 0.075 0.000 1.924 48 G CA -0.232 44.900 45.100 0.053 0.000 1.573 48 G HN -0.406 7.907 8.290 0.038 0.000 0.591 49 E N 3.167 123.408 120.200 0.069 0.000 2.244 49 E HA 0.375 4.788 4.350 0.105 0.000 0.260 49 E C -2.503 174.156 176.600 0.098 0.000 0.884 49 E CA -0.795 55.656 56.400 0.086 0.000 0.777 49 E CB 2.201 31.940 29.700 0.065 0.000 1.197 49 E HN -0.210 8.182 8.360 0.053 0.000 0.416 50 A N 4.486 127.390 122.820 0.140 0.000 2.318 50 A HA 0.527 4.917 4.320 0.116 0.000 0.317 50 A C -1.373 176.349 177.584 0.229 0.000 1.159 50 A CA -1.476 50.652 52.037 0.153 0.000 0.799 50 A CB 2.375 21.458 19.000 0.139 0.000 1.194 50 A HN 0.685 8.936 8.150 0.168 0.000 0.479 51 R N 2.737 123.356 120.500 0.198 0.000 2.583 51 R HA 0.438 5.132 4.340 0.300 -0.174 0.268 51 R C 1.545 178.030 176.300 0.308 0.000 1.101 51 R CA -0.459 55.791 56.100 0.249 0.000 1.180 51 R CB 0.918 31.312 30.300 0.157 0.000 1.128 51 R HN 0.417 8.775 8.270 0.147 0.000 0.568 52 V N 1.382 121.522 119.914 0.377 0.000 2.392 52 V HA -0.420 3.856 4.120 0.260 0.000 0.249 52 V C 0.566 176.796 176.094 0.227 0.000 1.059 52 V CA 4.077 66.567 62.300 0.318 0.000 1.051 52 V CB 0.190 32.236 31.823 0.370 0.000 0.658 52 V HN -0.120 8.309 8.190 0.398 0.000 0.455 53 D N -3.744 116.790 120.400 0.223 0.000 2.224 53 D HA -0.316 4.534 4.640 0.350 0.000 0.205 53 D C 1.711 178.129 176.300 0.197 0.000 0.965 53 D CA 2.987 57.132 54.000 0.243 0.000 0.852 53 D CB -0.691 40.217 40.800 0.180 0.000 0.947 53 D HN 0.187 8.660 8.370 0.210 0.023 0.494 54 E N 0.321 120.613 120.200 0.154 0.000 2.021 54 E HA -0.160 4.230 4.350 0.066 0.000 0.189 54 E C 2.450 179.106 176.600 0.094 0.000 0.980 54 E CA 2.079 58.540 56.400 0.102 0.000 0.803 54 E CB 0.183 29.945 29.700 0.104 0.000 0.766 54 E HN -0.533 7.740 8.360 0.176 0.192 0.449 55 I N -4.000 116.643 120.570 0.121 0.000 2.194 55 I HA -0.389 3.828 4.170 0.077 0.000 0.246 55 I C 2.224 178.419 176.117 0.132 0.000 1.093 55 I CA 3.595 64.953 61.300 0.096 0.000 1.355 55 I CB -0.467 37.556 38.000 0.038 0.000 1.046 55 I HN 0.132 8.432 8.210 0.150 0.000 0.413 56 Y N 1.218 121.534 120.300 0.027 0.000 2.242 56 Y HA -0.340 4.244 4.550 0.057 0.000 0.291 56 Y C 0.822 176.745 175.900 0.040 0.000 1.137 56 Y CA 1.608 59.733 58.100 0.041 0.000 1.181 56 Y CB -0.095 38.389 38.460 0.039 0.000 0.989 56 Y HN -0.717 7.734 8.280 0.286 0.000 0.527 57 A N -1.716 120.993 122.820 -0.185 0.000 2.076 57 A HA -0.294 3.753 4.320 -0.455 0.000 0.220 57 A C 1.169 178.651 177.584 -0.171 0.000 1.160 57 A CA 2.210 54.094 52.037 -0.255 0.000 0.653 57 A CB -0.676 18.257 19.000 -0.111 0.000 0.801 57 A HN -0.621 7.442 8.150 0.017 0.097 0.455 58 Q N -3.372 116.374 119.800 -0.089 0.000 2.444 58 Q HA -0.091 4.205 4.340 -0.074 0.000 0.206 58 Q C 0.051 176.003 176.000 -0.080 0.000 0.948 58 Q CA 0.620 56.384 55.803 -0.066 0.000 0.946 58 Q CB 0.375 29.099 28.738 -0.024 0.000 1.027 58 Q HN -0.499 7.706 8.270 -0.043 0.039 0.513 59 I N 2.484 122.997 120.570 -0.095 0.000 2.310 59 I HA 0.180 4.281 4.170 -0.115 0.000 0.287 59 I C -1.641 174.412 176.117 -0.107 0.000 1.073 59 I CA -2.290 58.962 61.300 -0.080 0.000 1.216 59 I CB -0.048 37.993 38.000 0.069 0.000 1.415 59 I HN -0.627 7.341 8.210 -0.119 0.171 0.480 60 P HA 0.317 4.681 4.420 -0.094 0.000 0.278 60 P C 0.512 177.762 177.300 -0.084 0.000 1.258 60 P CA -1.035 62.004 63.100 -0.102 0.000 0.811 60 P CB 1.185 32.825 31.700 -0.101 0.000 1.063 61 Q N 0.240 120.009 119.800 -0.051 0.000 2.291 61 Q HA -0.369 3.973 4.340 0.003 0.000 0.206 61 Q C 2.465 178.444 176.000 -0.036 0.000 0.976 61 Q CA 3.200 58.989 55.803 -0.023 0.000 0.875 61 Q CB -0.395 28.337 28.738 -0.010 0.000 0.927 61 Q HN 0.448 8.687 8.270 -0.051 0.000 0.450 62 E N 0.199 120.360 120.200 -0.065 0.000 2.273 62 E HA -0.236 4.086 4.350 -0.046 0.000 0.198 62 E C 0.697 177.239 176.600 -0.097 0.000 1.002 62 E CA 2.031 58.388 56.400 -0.072 0.000 0.828 62 E CB -0.551 29.099 29.700 -0.083 0.000 0.747 62 E HN 0.324 8.600 8.360 -0.073 0.041 0.491 63 L N -4.796 116.332 121.223 -0.158 0.000 2.307 63 L HA -0.043 4.140 4.340 -0.261 0.000 0.211 63 L C -0.257 176.594 176.870 -0.033 0.000 1.099 63 L CA 0.529 55.205 54.840 -0.273 0.000 0.816 63 L CB 0.780 42.429 42.059 -0.683 0.000 0.952 63 L HN -0.684 7.404 8.230 -0.158 0.047 0.455 64 E N -6.952 113.283 120.200 0.059 0.000 3.801 64 E HA -0.414 4.003 4.350 0.112 0.000 0.319 64 E C -0.481 176.303 176.600 0.306 0.000 0.784 64 E CA 0.788 57.284 56.400 0.160 0.000 1.183 64 E CB -2.322 27.463 29.700 0.142 0.000 1.601 64 E HN -0.716 7.533 8.360 -0.002 0.109 0.441 65 W N -1.913 119.408 121.300 0.036 0.000 2.049 65 W HA -0.040 4.639 4.660 0.031 0.000 0.356 65 W C 0.534 177.098 176.519 0.074 0.000 1.323 65 W CA -0.484 56.889 57.345 0.047 0.000 1.336 65 W CB 0.494 29.985 29.460 0.052 0.000 1.176 65 W HN -0.200 8.116 8.180 0.341 0.069 0.623 66 S N -2.663 113.180 115.700 0.240 0.000 2.671 66 S HA 0.317 4.924 4.470 0.228 0.000 0.299 66 S C 1.002 175.637 174.600 0.058 0.000 1.116 66 S CA -2.648 55.644 58.200 0.152 0.000 0.912 66 S CB 2.899 66.128 63.200 0.048 0.000 1.130 66 S HN -0.361 8.036 8.310 0.144 0.000 0.501 67 L N 3.502 124.623 121.223 -0.171 0.000 2.013 67 L HA -0.324 3.541 4.340 -0.791 0.000 0.212 67 L C 1.276 177.982 176.870 -0.274 0.000 1.073 67 L CA 3.043 57.553 54.840 -0.550 0.000 0.753 67 L CB -0.010 41.572 42.059 -0.796 0.000 0.890 67 L HN 0.754 8.900 8.230 -0.140 0.000 0.432 68 A N -3.499 119.210 122.820 -0.184 0.000 1.948 68 A HA -0.388 3.846 4.320 -0.144 0.000 0.220 68 A C 1.730 179.218 177.584 -0.160 0.000 1.177 68 A CA 3.127 55.076 52.037 -0.146 0.000 0.636 68 A CB -1.090 17.843 19.000 -0.111 0.000 0.815 68 A HN 0.341 8.392 8.150 -0.164 0.000 0.449 69 T N 1.672 116.120 114.554 -0.177 0.000 2.622 69 T HA -0.391 3.774 4.350 -0.307 0.000 0.266 69 T C 1.673 176.220 174.700 -0.255 0.000 1.047 69 T CA 4.641 66.569 62.100 -0.287 0.000 1.159 69 T CB -0.428 68.167 68.868 -0.455 0.000 0.863 69 T HN -0.639 7.415 8.240 -0.138 0.104 0.422 70 V N 1.415 121.261 119.914 -0.113 0.000 2.343 70 V HA -0.476 3.621 4.120 -0.037 0.000 0.247 70 V C 0.679 176.693 176.094 -0.134 0.000 1.051 70 V CA 3.541 65.815 62.300 -0.044 0.000 1.036 70 V CB -0.165 31.720 31.823 0.104 0.000 0.654 70 V HN -0.743 7.424 8.190 -0.038 0.000 0.451 71 K N -1.478 118.828 120.400 -0.157 0.000 2.044 71 K HA -0.419 3.774 4.320 -0.212 0.000 0.210 71 K C 2.503 179.011 176.600 -0.153 0.000 1.049 71 K CA 3.856 60.041 56.287 -0.169 0.000 0.927 71 K CB -0.662 31.755 32.500 -0.139 0.000 0.713 71 K HN -0.431 7.727 8.250 -0.153 0.000 0.443 72 T N 0.334 114.800 114.554 -0.147 0.000 2.915 72 T HA -0.223 4.061 4.350 -0.110 0.000 0.269 72 T C 1.769 176.391 174.700 -0.129 0.000 1.071 72 T CA 3.142 65.163 62.100 -0.132 0.000 1.132 72 T CB -0.127 68.660 68.868 -0.135 0.000 0.878 72 T HN -0.420 7.726 8.240 -0.156 0.000 0.479 73 L N 1.494 122.627 121.223 -0.149 0.000 2.072 73 L HA -0.232 4.043 4.340 -0.108 0.000 0.205 73 L C 1.168 177.989 176.870 -0.082 0.000 1.079 73 L CA 3.021 57.791 54.840 -0.117 0.000 0.752 73 L CB -0.345 41.633 42.059 -0.134 0.000 0.906 73 L HN -0.353 7.677 8.230 -0.175 0.094 0.436 74 L N -2.068 119.083 121.223 -0.120 0.000 2.013 74 L HA -0.493 3.791 4.340 -0.094 0.000 0.212 74 L C 2.032 178.872 176.870 -0.051 0.000 1.073 74 L CA 3.348 58.110 54.840 -0.130 0.000 0.753 74 L CB -0.779 41.084 42.059 -0.327 0.000 0.890 74 L HN 0.468 8.607 8.230 -0.152 0.000 0.432 75 G N -4.226 104.536 108.800 -0.062 0.000 2.485 75 G HA2 -0.373 3.576 3.960 -0.019 0.000 0.221 75 G HA3 -0.373 3.555 3.960 -0.054 0.000 0.221 75 G C 1.115 175.999 174.900 -0.026 0.000 1.115 75 G CA 1.935 47.012 45.100 -0.038 0.000 0.751 75 G HN -0.315 7.915 8.290 -0.099 0.000 0.567 76 R N 1.401 121.882 120.500 -0.032 0.000 2.062 76 R HA -0.164 4.165 4.340 -0.018 0.000 0.226 76 R C 2.307 178.605 176.300 -0.003 0.000 1.125 76 R CA 2.604 58.692 56.100 -0.020 0.000 0.966 76 R CB -0.091 30.193 30.300 -0.027 0.000 0.861 76 R HN -0.359 7.676 8.270 -0.043 0.208 0.433 77 L N -1.511 119.714 121.223 0.004 0.000 2.012 77 L HA -0.357 3.995 4.340 0.021 0.000 0.210 77 L C 2.022 178.911 176.870 0.032 0.000 1.073 77 L CA 3.142 57.996 54.840 0.022 0.000 0.748 77 L CB -0.621 41.459 42.059 0.034 0.000 0.891 77 L HN -0.232 7.928 8.230 -0.007 0.066 0.431 78 V N -4.268 115.670 119.914 0.041 0.000 2.667 78 V HA -0.089 4.295 4.120 0.057 -0.229 0.252 78 V C 1.872 177.982 176.094 0.027 0.000 1.065 78 V CA 2.761 65.091 62.300 0.051 0.000 1.083 78 V CB 0.255 32.126 31.823 0.080 0.000 0.692 78 V HN 0.300 8.513 8.190 0.037 0.000 0.468 79 K N -0.301 120.107 120.400 0.014 0.000 2.366 79 K HA -0.100 4.224 4.320 0.007 0.000 0.198 79 K C 0.979 177.582 176.600 0.005 0.000 1.044 79 K CA 1.140 57.431 56.287 0.006 0.000 0.973 79 K CB -0.352 32.147 32.500 -0.002 0.000 0.767 79 K HN -0.693 7.563 8.250 0.010 0.000 0.475 80 K N -2.009 118.395 120.400 0.008 0.000 2.493 80 K HA 0.114 4.436 4.320 0.002 0.000 0.207 80 K C -1.580 175.024 176.600 0.008 0.000 1.033 80 K CA -0.776 55.514 56.287 0.005 0.000 1.161 80 K CB -0.252 32.251 32.500 0.004 0.000 0.873 80 K HN -0.619 7.470 8.250 0.011 0.168 0.491 81 E N -4.627 115.580 120.200 0.011 0.000 3.170 81 E HA -0.414 3.945 4.350 0.015 0.000 0.284 81 E C 0.065 176.672 176.600 0.012 0.000 0.967 81 E CA 1.704 58.111 56.400 0.011 0.000 0.919 81 E CB -1.990 27.713 29.700 0.005 0.000 1.469 81 E HN 0.014 8.300 8.360 0.013 0.081 0.444 82 M N -4.330 115.281 119.600 0.018 0.000 2.191 82 M HA -0.092 4.391 4.480 0.003 0.000 0.262 82 M C 0.083 176.403 176.300 0.034 0.000 1.083 82 M CA 1.644 56.955 55.300 0.017 0.000 1.154 82 M CB 1.236 33.849 32.600 0.021 0.000 1.344 82 M HN -0.590 7.674 8.290 0.021 0.039 0.431 83 L N -6.358 114.897 121.223 0.054 0.000 2.257 83 L HA 0.315 4.702 4.340 0.077 0.000 0.257 83 L C -1.294 175.625 176.870 0.082 0.000 1.033 83 L CA -1.394 53.495 54.840 0.082 0.000 0.835 83 L CB 3.496 45.626 42.059 0.119 0.000 1.398 83 L HN -0.906 7.355 8.230 0.051 0.000 0.429 84 S N -2.115 113.641 115.700 0.092 0.000 2.704 84 S HA 0.391 4.902 4.470 0.068 0.000 0.296 84 S C -1.909 172.734 174.600 0.072 0.000 1.138 84 S CA -0.708 57.536 58.200 0.073 0.000 0.875 84 S CB 2.506 65.735 63.200 0.048 0.000 1.151 84 S HN 0.651 9.024 8.310 0.104 0.000 0.500 85 T N 0.372 114.932 114.554 0.009 0.000 2.932 85 T HA 0.586 5.028 4.350 -0.131 -0.171 0.318 85 T C -1.862 172.823 174.700 -0.025 0.000 1.265 85 T CA -0.898 61.135 62.100 -0.112 0.000 1.036 85 T CB 1.990 70.648 68.868 -0.349 0.000 1.209 85 T HN 0.080 8.330 8.240 0.017 0.000 0.484 86 E N 3.459 123.649 120.200 -0.017 0.000 2.393 86 E HA 0.309 4.678 4.350 0.031 0.000 0.273 86 E C -2.161 174.389 176.600 -0.083 0.000 0.918 86 E CA -1.726 54.674 56.400 0.001 0.000 0.773 86 E CB 3.823 33.507 29.700 -0.026 0.000 1.275 86 E HN 0.716 9.017 8.360 -0.098 0.000 0.451 87 K N 3.047 123.320 120.400 -0.212 0.000 2.263 87 K HA 0.198 4.191 4.320 -0.789 -0.146 0.282 87 K C -0.378 176.068 176.600 -0.255 0.000 1.089 87 K CA -0.617 55.397 56.287 -0.455 0.000 0.907 87 K CB 0.314 32.533 32.500 -0.469 0.000 1.148 87 K HN 0.372 8.549 8.250 -0.122 0.000 0.470 88 E N 4.348 124.416 120.200 -0.220 0.000 2.390 88 E HA 0.099 4.382 4.350 -0.111 0.000 0.277 88 E C -0.451 176.095 176.600 -0.091 0.000 0.939 88 E CA -0.646 55.682 56.400 -0.119 0.000 0.769 88 E CB 3.816 33.474 29.700 -0.069 0.000 1.251 88 E HN 0.369 8.565 8.360 -0.274 0.000 0.450 89 G N 2.657 111.422 108.800 -0.059 0.000 2.305 89 G HA2 -0.394 3.550 3.960 -0.027 0.000 0.287 89 G HA3 -0.394 3.556 3.960 -0.016 0.000 0.287 89 G C -0.304 174.571 174.900 -0.041 0.000 1.036 89 G CA 1.094 46.174 45.100 -0.034 0.000 0.887 89 G HN 0.699 8.958 8.290 -0.053 0.000 0.505 90 R N -7.179 113.280 120.500 -0.069 0.000 3.932 90 R HA -0.434 3.844 4.340 -0.103 0.000 0.318 90 R C -0.447 175.799 176.300 -0.090 0.000 1.219 90 R CA 1.138 57.191 56.100 -0.078 0.000 0.889 90 R CB -2.508 27.767 30.300 -0.041 0.000 1.309 90 R HN 0.565 8.787 8.270 -0.079 0.000 0.537 91 K N -2.650 117.682 120.400 -0.113 0.000 2.263 91 K HA 0.206 4.511 4.320 -0.026 0.000 0.249 91 K C -1.972 174.488 176.600 -0.233 0.000 1.076 91 K CA -2.439 53.807 56.287 -0.069 0.000 0.884 91 K CB 3.776 36.302 32.500 0.043 0.000 1.394 91 K HN -0.518 7.454 8.250 -0.110 0.212 0.476 92 F N -1.237 118.715 119.950 0.003 0.000 2.379 92 F HA 0.502 5.096 4.527 -0.178 -0.174 0.332 92 F C 0.152 175.886 175.800 -0.111 0.000 1.096 92 F CA 0.152 58.066 58.000 -0.142 0.000 1.105 92 F CB 2.101 40.924 39.000 -0.294 0.000 1.189 92 F HN 0.026 8.495 8.300 0.282 0.000 0.515 93 V N 1.536 121.433 119.914 -0.028 0.000 2.384 93 V HA 0.092 4.417 4.120 0.138 -0.122 0.287 93 V C -1.640 174.397 176.094 -0.095 0.000 1.020 93 V CA -0.810 61.502 62.300 0.020 0.000 0.850 93 V CB 1.356 33.187 31.823 0.013 0.000 0.987 93 V HN 1.030 9.064 8.190 -0.079 0.108 0.436 94 Y N 8.409 128.789 120.300 0.132 0.000 2.335 94 Y HA 0.418 5.167 4.550 0.105 -0.136 0.339 94 Y C -1.358 174.595 175.900 0.089 0.000 0.987 94 Y CA -0.961 57.201 58.100 0.105 0.000 1.140 94 Y CB 1.400 39.914 38.460 0.089 0.000 1.173 94 Y HN 1.174 9.561 8.280 0.371 0.115 0.486 95 R N 0.575 121.185 120.500 0.182 0.000 2.707 95 R HA 0.678 5.111 4.340 0.155 0.000 0.272 95 R C -2.629 173.744 176.300 0.121 0.000 1.011 95 R CA -3.185 52.998 56.100 0.139 0.000 0.893 95 R CB 2.491 32.849 30.300 0.097 0.000 1.233 95 R HN 0.947 9.307 8.270 0.149 0.000 0.464 96 P HA 0.065 4.538 4.420 0.087 0.000 0.274 96 P C -1.581 175.764 177.300 0.075 0.000 1.246 96 P CA -0.498 62.660 63.100 0.097 0.000 0.795 96 P CB 0.720 32.488 31.700 0.114 0.000 1.006 97 L N 1.745 123.003 121.223 0.057 0.000 2.401 97 L HA 0.348 4.715 4.340 0.046 0.000 0.266 97 L C -0.457 176.435 176.870 0.036 0.000 0.991 97 L CA -0.532 54.334 54.840 0.044 0.000 0.818 97 L CB 1.609 43.690 42.059 0.037 0.000 1.321 97 L HN 0.162 8.423 8.230 0.052 0.000 0.413 98 M N 0.944 120.563 119.600 0.033 0.000 2.622 98 M HA 0.355 4.848 4.480 0.022 0.000 0.276 98 M C 0.298 176.612 176.300 0.023 0.000 1.265 98 M CA -0.808 54.508 55.300 0.027 0.000 0.850 98 M CB 0.604 33.224 32.600 0.033 0.000 1.720 98 M HN 0.033 8.343 8.290 0.033 0.000 0.465 99 E N 0.000 120.211 120.200 0.018 0.000 2.725 99 E HA 0.000 4.359 4.350 0.015 0.000 0.291 99 E CA 0.000 56.410 56.400 0.016 0.000 0.976 99 E CB 0.000 29.707 29.700 0.012 0.000 0.812 99 E HN 0.000 8.370 8.360 0.017 0.000 0.440