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 1ji8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVKcPGEYQ VDGKKVILDE DcFMQNPEDW DEKVAEWLAR ELEGIQKMTE DATA SEQUENCE EHWKLVKYLR EYWETFGTcP PIKMVTKETG FSLEKIYQLF PSGPAHGAcK DATA SEQUENCE VAGAPKPTGC V 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 1 M HA 0.000 4.444 4.480 -0.059 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 P HA -0.001 4.376 4.420 -0.072 0.000 0.218 2 P C -0.666 176.586 177.300 -0.081 0.000 1.152 2 P CA 0.185 63.234 63.100 -0.085 0.000 0.826 2 P CB 0.529 32.155 31.700 -0.122 0.000 0.790 3 V N 0.559 120.429 119.914 -0.073 0.000 2.417 3 V HA 0.092 4.195 4.120 -0.028 0.000 0.291 3 V C -1.119 175.009 176.094 0.057 0.000 1.024 3 V CA -0.816 61.469 62.300 -0.024 0.000 0.861 3 V CB 1.310 33.090 31.823 -0.070 0.000 0.985 3 V HN -0.297 7.845 8.190 -0.080 0.000 0.436 4 K N 8.049 128.520 120.400 0.118 0.000 2.079 4 K HA -0.087 4.269 4.320 0.061 0.000 0.255 4 K C -1.309 175.365 176.600 0.123 0.000 1.114 4 K CA 0.236 56.586 56.287 0.105 0.000 1.056 4 K CB -1.305 31.265 32.500 0.117 0.000 1.176 4 K HN 0.362 8.700 8.250 0.147 0.000 0.353 5 c N 4.294 122.945 118.600 0.084 0.000 2.370 5 c HA 0.226 4.962 4.570 0.118 -0.095 0.354 5 c C -1.023 173.100 174.090 0.055 0.000 1.218 5 c CA -2.299 54.080 56.329 0.085 0.000 2.154 5 c CB -0.004 42.542 42.510 0.059 0.000 2.391 5 c HN -0.153 8.098 8.230 0.053 0.011 0.540 6 P HA -0.066 4.611 4.420 0.094 -0.201 0.277 6 P C -1.574 175.758 177.300 0.053 0.000 1.240 6 P CA -0.158 62.984 63.100 0.070 0.000 0.798 6 P CB 0.810 32.546 31.700 0.060 0.000 0.979 7 G N -0.732 108.103 108.800 0.058 0.000 2.673 7 G HA2 0.149 4.039 3.960 -0.116 0.000 0.292 7 G HA3 0.149 4.166 3.960 -0.065 -0.096 0.292 7 G C -2.992 171.771 174.900 -0.229 0.000 1.450 7 G CA -0.077 44.971 45.100 -0.088 0.000 0.837 7 G HN -0.263 8.092 8.290 0.107 0.000 0.505 8 E N -0.076 119.818 120.200 -0.511 0.000 2.249 8 E HA 0.810 5.201 4.350 -0.159 -0.137 0.263 8 E C -1.332 174.735 176.600 -0.888 0.000 0.950 8 E CA -1.821 54.324 56.400 -0.426 0.000 0.827 8 E CB 3.164 32.728 29.700 -0.226 0.000 1.220 8 E HN 0.092 8.144 8.360 -0.513 0.000 0.411 9 Y N -1.841 118.446 120.300 -0.022 0.000 2.670 9 Y HA 0.154 4.681 4.550 -0.039 0.000 0.334 9 Y C -1.800 173.976 175.900 -0.207 0.000 1.185 9 Y CA -0.865 57.178 58.100 -0.095 0.000 1.053 9 Y CB 4.675 43.074 38.460 -0.102 0.000 1.298 9 Y HN 0.040 8.295 8.280 -0.042 0.000 0.459 10 Q N -0.865 118.902 119.800 -0.054 0.000 2.356 10 Q HA 0.727 5.168 4.340 -0.151 -0.191 0.270 10 Q C -0.926 174.916 176.000 -0.262 0.000 1.058 10 Q CA -1.081 54.635 55.803 -0.145 0.000 0.802 10 Q CB 3.048 31.743 28.738 -0.071 0.000 1.303 10 Q HN 0.199 8.489 8.270 0.034 0.000 0.444 11 V N 2.906 122.647 119.914 -0.289 0.000 2.612 11 V HA 0.089 4.037 4.120 -0.286 0.000 0.301 11 V C -0.947 175.038 176.094 -0.181 0.000 1.059 11 V CA -1.052 61.058 62.300 -0.316 0.000 0.886 11 V CB 2.162 33.659 31.823 -0.543 0.000 1.007 11 V HN -0.021 8.029 8.190 -0.234 0.000 0.426 12 D N 8.650 128.977 120.400 -0.122 0.000 3.003 12 D HA -0.263 4.341 4.640 -0.060 0.000 0.223 12 D C 0.432 176.687 176.300 -0.074 0.000 1.204 12 D CA 0.674 54.626 54.000 -0.080 0.000 0.828 12 D CB -0.097 40.657 40.800 -0.075 0.000 0.918 12 D HN 0.218 8.519 8.370 -0.114 0.000 0.401 13 G N -0.521 108.241 108.800 -0.064 0.000 2.369 13 G HA2 -0.325 3.607 3.960 -0.047 0.000 0.286 13 G HA3 -0.325 3.610 3.960 -0.041 0.000 0.286 13 G C -1.096 173.769 174.900 -0.059 0.000 0.938 13 G CA 1.305 46.374 45.100 -0.052 0.000 1.271 13 G HN 0.358 8.612 8.290 -0.060 0.000 0.488 14 K N -0.696 119.658 120.400 -0.077 0.000 2.575 14 K HA 0.146 4.435 4.320 -0.052 0.000 0.279 14 K C -1.773 174.776 176.600 -0.085 0.000 0.969 14 K CA -0.682 55.559 56.287 -0.077 0.000 0.868 14 K CB 3.421 35.860 32.500 -0.101 0.000 1.457 14 K HN -0.508 7.690 8.250 -0.088 0.000 0.426 15 K N 3.412 123.776 120.400 -0.059 0.000 2.450 15 K HA 0.413 4.821 4.320 -0.071 -0.130 0.257 15 K C -1.231 175.350 176.600 -0.032 0.000 0.953 15 K CA -0.750 55.507 56.287 -0.051 0.000 0.844 15 K CB 1.715 34.200 32.500 -0.025 0.000 1.103 15 K HN -0.151 8.258 8.250 -0.039 -0.183 0.429 16 V N 5.967 125.852 119.914 -0.047 0.000 2.384 16 V HA 0.217 4.371 4.120 0.057 0.000 0.287 16 V C -1.516 174.634 176.094 0.093 0.000 1.020 16 V CA -1.177 61.137 62.300 0.024 0.000 0.850 16 V CB 1.853 33.640 31.823 -0.059 0.000 0.987 16 V HN 0.405 8.545 8.190 -0.083 0.000 0.436 17 I N 6.123 126.760 120.570 0.112 0.000 2.437 17 I HA 0.135 4.349 4.170 0.074 0.000 0.298 17 I C -1.388 174.833 176.117 0.174 0.000 0.984 17 I CA -0.852 60.514 61.300 0.109 0.000 1.214 17 I CB 1.516 39.560 38.000 0.074 0.000 1.365 17 I HN 0.425 8.869 8.210 0.111 -0.168 0.469 18 L N 5.176 126.507 121.223 0.180 0.000 2.349 18 L HA 0.574 5.211 4.340 0.224 -0.162 0.278 18 L C -1.117 175.848 176.870 0.158 0.000 0.996 18 L CA -1.377 53.588 54.840 0.209 0.000 0.825 18 L CB 2.827 45.055 42.059 0.281 0.000 1.243 18 L HN 0.122 8.432 8.230 0.134 0.000 0.412 19 D N 4.469 124.975 120.400 0.176 0.000 2.469 19 D HA 0.018 4.727 4.640 0.115 0.000 0.278 19 D C -1.122 175.269 176.300 0.152 0.000 1.231 19 D CA -0.745 53.348 54.000 0.155 0.000 1.075 19 D CB 2.074 42.980 40.800 0.177 0.000 1.121 19 D HN 0.020 8.519 8.370 0.214 0.000 0.571 20 E N -1.741 118.544 120.200 0.142 0.000 2.467 20 E HA -0.332 4.061 4.350 0.072 0.000 0.264 20 E C -0.213 176.444 176.600 0.097 0.000 1.020 20 E CA 2.675 59.141 56.400 0.110 0.000 0.945 20 E CB 0.425 30.193 29.700 0.113 0.000 0.942 20 E HN 0.169 8.610 8.360 0.135 0.000 0.449 21 D N 0.028 120.421 120.400 -0.013 0.000 3.012 21 D HA -0.386 4.156 4.640 -0.165 0.000 0.222 21 D C -1.015 175.102 176.300 -0.305 0.000 1.167 21 D CA 1.273 55.160 54.000 -0.187 0.000 0.854 21 D CB -0.894 39.759 40.800 -0.246 0.000 1.107 21 D HN 0.500 8.869 8.370 -0.001 0.000 0.421 22 c N -4.731 113.806 118.600 -0.106 0.000 4.056 22 c HA -0.364 4.268 4.570 0.055 -0.029 0.302 22 c C -0.933 173.110 174.090 -0.078 0.000 1.356 22 c CA -0.133 56.163 56.329 -0.055 0.000 2.074 22 c CB -2.943 39.503 42.510 -0.106 0.000 1.328 22 c HN -0.230 7.945 8.230 -0.021 0.042 0.684 23 F N -1.093 118.894 119.950 0.062 0.000 2.404 23 F HA 0.165 4.719 4.527 0.047 0.000 0.339 23 F C 0.507 176.355 175.800 0.080 0.000 1.105 23 F CA -1.083 56.952 58.000 0.057 0.000 1.087 23 F CB 2.551 41.578 39.000 0.045 0.000 1.143 23 F HN -0.926 7.504 8.300 0.216 0.000 0.491 24 M N 3.983 123.801 119.600 0.364 0.000 2.307 24 M HA -0.094 4.531 4.480 0.241 0.000 0.346 24 M C -1.043 175.361 176.300 0.174 0.000 1.552 24 M CA 1.323 56.765 55.300 0.236 0.000 1.116 24 M CB 0.178 32.894 32.600 0.194 0.000 1.889 24 M HN 0.634 9.190 8.290 0.444 0.000 0.460 25 Q N 5.794 125.691 119.800 0.162 0.000 2.182 25 Q HA 0.121 4.521 4.340 0.099 0.000 0.270 25 Q C -1.920 174.146 176.000 0.111 0.000 0.861 25 Q CA -0.570 55.304 55.803 0.119 0.000 1.098 25 Q CB -0.132 28.674 28.738 0.114 0.000 1.188 25 Q HN -0.084 8.292 8.270 0.178 0.000 0.464 26 N N -2.257 116.517 118.700 0.124 0.000 2.732 26 N HA 0.235 5.040 4.740 0.109 0.000 0.230 26 N C -1.674 173.925 175.510 0.148 0.000 1.487 26 N CA -1.799 51.324 53.050 0.123 0.000 0.765 26 N CB -0.900 37.656 38.487 0.115 0.000 1.384 26 N HN -0.275 8.118 8.380 0.134 0.068 0.530 27 P HA 0.068 4.560 4.420 0.120 0.000 0.242 27 P C 0.625 178.031 177.300 0.176 0.000 1.197 27 P CA 0.743 63.906 63.100 0.105 0.000 0.765 27 P CB 0.259 31.957 31.700 -0.004 0.000 0.936 28 E N -0.293 120.004 120.200 0.163 0.000 2.216 28 E HA -0.125 4.319 4.350 0.157 0.000 0.192 28 E C 0.316 177.007 176.600 0.151 0.000 0.988 28 E CA 2.025 58.514 56.400 0.148 0.000 0.834 28 E CB -0.240 29.526 29.700 0.110 0.000 0.772 28 E HN 0.308 8.662 8.360 0.144 0.092 0.479 29 D N -1.870 118.624 120.400 0.157 0.000 2.593 29 D HA 0.202 4.904 4.640 0.103 0.000 0.241 29 D C -1.722 174.675 176.300 0.161 0.000 1.257 29 D CA -0.843 53.231 54.000 0.123 0.000 0.828 29 D CB 0.197 41.040 40.800 0.071 0.000 1.049 29 D HN -0.729 7.714 8.370 0.164 0.025 0.490 30 W N 0.981 122.306 121.300 0.042 0.000 2.218 30 W HA -0.169 4.530 4.660 0.066 0.000 0.326 30 W C -1.341 175.217 176.519 0.065 0.000 1.276 30 W CA 1.954 59.333 57.345 0.056 0.000 1.210 30 W CB 0.801 30.282 29.460 0.036 0.000 1.143 30 W HN -0.879 7.465 8.180 0.388 0.068 0.563 31 D N 5.508 125.382 120.400 -0.878 0.000 2.946 31 D HA 0.065 4.316 4.640 -0.649 0.000 0.337 31 D C -0.028 175.710 176.300 -0.937 0.000 1.332 31 D CA -1.020 52.513 54.000 -0.778 0.000 0.935 31 D CB 1.954 42.568 40.800 -0.312 0.000 1.440 31 D HN -0.478 7.244 8.370 -1.079 0.000 0.540 32 E N -0.446 119.463 120.200 -0.485 0.000 2.152 32 E HA -0.217 4.147 4.350 0.023 0.000 0.192 32 E C 1.773 178.373 176.600 0.001 0.000 0.983 32 E CA 3.235 59.535 56.400 -0.166 0.000 0.818 32 E CB 0.131 29.710 29.700 -0.201 0.000 0.758 32 E HN 0.141 8.272 8.360 -0.380 0.000 0.467 33 K N -2.311 118.037 120.400 -0.086 0.000 2.103 33 K HA -0.173 4.178 4.320 0.052 0.000 0.204 33 K C 2.160 178.771 176.600 0.018 0.000 1.052 33 K CA 2.941 59.220 56.287 -0.013 0.000 0.945 33 K CB -0.353 32.109 32.500 -0.062 0.000 0.722 33 K HN 0.031 8.188 8.250 -0.156 0.000 0.443 34 V N -0.528 119.327 119.914 -0.098 0.000 2.283 34 V HA -0.359 3.814 4.120 0.088 0.000 0.243 34 V C 1.481 177.650 176.094 0.125 0.000 1.039 34 V CA 4.458 66.760 62.300 0.003 0.000 1.016 34 V CB -0.265 31.470 31.823 -0.147 0.000 0.650 34 V HN -0.542 7.515 8.190 -0.221 0.000 0.449 35 A N -0.978 121.813 122.820 -0.048 0.000 1.883 35 A HA -0.332 4.145 4.320 0.261 0.000 0.217 35 A C 1.852 179.470 177.584 0.058 0.000 1.186 35 A CA 3.398 55.514 52.037 0.131 0.000 0.624 35 A CB -0.778 18.369 19.000 0.245 0.000 0.822 35 A HN -0.340 7.599 8.150 -0.352 0.000 0.444 36 E N -1.829 118.421 120.200 0.083 0.000 2.204 36 E HA -0.243 4.058 4.350 -0.083 0.000 0.194 36 E C 1.933 178.578 176.600 0.075 0.000 0.989 36 E CA 2.449 58.874 56.400 0.042 0.000 0.824 36 E CB -0.085 29.702 29.700 0.144 0.000 0.756 36 E HN -0.511 7.937 8.360 0.146 0.000 0.477 37 W N 2.141 123.412 121.300 -0.049 0.000 2.381 37 W HA -0.358 4.269 4.660 -0.055 0.000 0.321 37 W C 1.617 178.095 176.519 -0.069 0.000 1.196 37 W CA 4.759 62.071 57.345 -0.056 0.000 1.304 37 W CB -0.226 29.204 29.460 -0.051 0.000 1.166 37 W HN -0.201 8.024 8.180 0.296 0.133 0.473 38 L N -1.737 119.390 121.223 -0.160 0.000 2.079 38 L HA -0.504 3.282 4.340 -0.924 0.000 0.210 38 L C 2.339 179.013 176.870 -0.327 0.000 1.081 38 L CA 3.026 57.604 54.840 -0.437 0.000 0.752 38 L CB -0.239 41.777 42.059 -0.071 0.000 0.896 38 L HN -0.207 8.199 8.230 0.294 0.000 0.433 39 A N -2.263 120.437 122.820 -0.200 0.000 1.969 39 A HA -0.224 3.985 4.320 -0.185 0.000 0.218 39 A C 1.789 179.241 177.584 -0.219 0.000 1.169 39 A CA 2.614 54.529 52.037 -0.204 0.000 0.635 39 A CB -0.522 18.344 19.000 -0.223 0.000 0.810 39 A HN -0.248 7.820 8.150 -0.122 0.009 0.445 40 R N -0.980 119.383 120.500 -0.228 0.000 2.119 40 R HA -0.211 4.143 4.340 -0.155 -0.107 0.222 40 R C 2.043 178.191 176.300 -0.252 0.000 1.088 40 R CA 2.852 58.833 56.100 -0.198 0.000 0.984 40 R CB 0.078 30.290 30.300 -0.146 0.000 0.884 40 R HN -0.230 7.774 8.270 -0.226 0.131 0.447 41 E N -0.993 118.971 120.200 -0.393 0.000 2.216 41 E HA -0.224 3.937 4.350 -0.315 0.000 0.192 41 E C 1.687 178.113 176.600 -0.290 0.000 0.988 41 E CA 2.579 58.740 56.400 -0.398 0.000 0.834 41 E CB 0.137 29.433 29.700 -0.674 0.000 0.772 41 E HN -0.450 7.523 8.360 -0.505 0.085 0.479 42 L N -1.364 119.699 121.223 -0.267 0.000 2.194 42 L HA -0.037 4.195 4.340 -0.179 0.000 0.197 42 L C 1.778 178.564 176.870 -0.140 0.000 1.106 42 L CA 2.598 57.325 54.840 -0.189 0.000 0.785 42 L CB 0.745 42.696 42.059 -0.179 0.000 0.960 42 L HN -0.267 7.760 8.230 -0.298 0.024 0.465 43 E N -2.674 117.446 120.200 -0.134 0.000 2.158 43 E HA -0.066 4.235 4.350 -0.081 0.000 0.191 43 E C 0.736 177.273 176.600 -0.105 0.000 0.982 43 E CA 0.934 57.272 56.400 -0.103 0.000 0.823 43 E CB 0.877 30.513 29.700 -0.106 0.000 0.766 43 E HN -0.332 7.935 8.360 -0.154 0.000 0.468 44 G N -2.501 106.225 108.800 -0.124 0.000 2.179 44 G HA2 -0.387 3.718 3.960 -0.113 0.000 0.220 44 G HA3 -0.387 3.522 3.960 -0.085 0.000 0.220 44 G C 0.015 174.862 174.900 -0.088 0.000 0.990 44 G CA -0.190 44.848 45.100 -0.103 0.000 0.646 44 G HN -0.390 7.737 8.290 -0.151 0.072 0.517 45 I N 0.302 120.810 120.570 -0.103 0.000 2.828 45 I HA -0.307 3.834 4.170 -0.048 0.000 0.292 45 I C 0.416 176.499 176.117 -0.057 0.000 1.206 45 I CA 0.757 62.009 61.300 -0.080 0.000 1.420 45 I CB 0.163 38.077 38.000 -0.144 0.000 1.368 45 I HN -0.497 7.569 8.210 -0.127 0.067 0.556 46 Q N 4.560 124.345 119.800 -0.025 0.000 2.302 46 Q HA -0.143 4.190 4.340 -0.011 0.000 0.202 46 Q C -0.202 175.811 176.000 0.022 0.000 0.936 46 Q CA 1.284 57.084 55.803 -0.005 0.000 0.886 46 Q CB 0.763 29.501 28.738 -0.001 0.000 0.986 46 Q HN 0.332 8.592 8.270 -0.018 0.000 0.487 47 K N -3.372 117.047 120.400 0.032 0.000 2.656 47 K HA 0.181 4.551 4.320 0.083 0.000 0.241 47 K C -1.359 175.298 176.600 0.094 0.000 0.967 47 K CA -1.259 55.070 56.287 0.069 0.000 0.946 47 K CB 0.484 33.022 32.500 0.063 0.000 1.164 47 K HN -0.565 7.699 8.250 0.022 0.000 0.459 48 M N 5.329 124.996 119.600 0.112 0.000 2.409 48 M HA -0.221 4.292 4.480 0.055 0.000 0.376 48 M C 1.216 177.636 176.300 0.200 0.000 1.631 48 M CA 0.177 55.535 55.300 0.096 0.000 0.987 48 M CB -1.418 31.195 32.600 0.022 0.000 2.090 48 M HN 0.290 8.654 8.290 0.123 0.000 0.474 49 T N 3.362 118.033 114.554 0.194 0.000 2.773 49 T HA 0.090 4.500 4.350 0.101 0.000 0.337 49 T C 0.668 175.457 174.700 0.149 0.000 1.086 49 T CA -0.618 61.538 62.100 0.093 0.000 0.998 49 T CB 1.176 69.997 68.868 -0.078 0.000 1.281 49 T HN -0.199 8.253 8.240 0.355 0.000 0.525 50 E N -2.130 118.131 120.200 0.100 0.000 2.299 50 E HA -0.113 4.393 4.350 0.260 0.000 0.193 50 E C 1.855 178.549 176.600 0.156 0.000 0.998 50 E CA 2.665 59.164 56.400 0.164 0.000 0.851 50 E CB -0.074 29.688 29.700 0.104 0.000 0.795 50 E HN 0.487 8.872 8.360 0.043 0.000 0.492 51 E N -0.164 120.054 120.200 0.029 0.000 2.051 51 E HA -0.214 4.269 4.350 0.221 0.000 0.189 51 E C 2.155 178.792 176.600 0.061 0.000 0.979 51 E CA 2.576 59.013 56.400 0.060 0.000 0.803 51 E CB -0.361 29.277 29.700 -0.103 0.000 0.761 51 E HN -0.565 7.724 8.360 -0.066 0.032 0.451 52 H N 0.688 119.755 119.070 -0.005 0.000 2.289 52 H HA -0.338 4.172 4.556 -0.078 0.000 0.296 52 H C 2.456 177.783 175.328 -0.001 0.000 1.091 52 H CA 2.961 58.947 56.048 -0.102 0.000 1.274 52 H CB 0.138 29.724 29.762 -0.294 0.000 1.364 52 H HN -0.745 7.319 8.280 -0.361 0.000 0.490 53 W N -3.180 118.282 121.300 0.270 0.000 2.425 53 W HA -0.314 4.497 4.660 0.252 0.000 0.277 53 W C 1.765 178.416 176.519 0.220 0.000 1.231 53 W CA 1.815 59.298 57.345 0.230 0.000 1.248 53 W CB 0.124 29.693 29.460 0.182 0.000 1.117 53 W HN -0.462 7.879 8.180 0.268 0.000 0.568 54 K N 0.027 120.695 120.400 0.446 0.000 1.965 54 K HA -0.410 4.125 4.320 0.358 0.000 0.214 54 K C 2.148 178.982 176.600 0.390 0.000 1.046 54 K CA 3.337 59.858 56.287 0.389 0.000 0.944 54 K CB -0.335 32.396 32.500 0.386 0.000 0.726 54 K HN -0.749 7.612 8.250 0.397 0.128 0.441 55 L N -0.647 120.765 121.223 0.315 0.000 2.042 55 L HA -0.310 4.153 4.340 0.206 0.000 0.210 55 L C 1.817 178.824 176.870 0.229 0.000 1.076 55 L CA 3.217 58.157 54.840 0.168 0.000 0.749 55 L CB -0.027 41.955 42.059 -0.129 0.000 0.893 55 L HN -0.421 7.986 8.230 0.294 0.000 0.432 56 V N -1.939 118.128 119.914 0.256 0.000 2.568 56 V HA -0.603 3.614 4.120 0.163 0.000 0.253 56 V C 1.958 178.240 176.094 0.313 0.000 1.072 56 V CA 3.904 66.363 62.300 0.264 0.000 1.084 56 V CB -1.043 30.976 31.823 0.327 0.000 0.676 56 V HN -0.085 8.265 8.190 0.266 0.000 0.469 57 K N 0.093 120.718 120.400 0.374 0.000 2.044 57 K HA -0.281 4.212 4.320 0.287 0.000 0.204 57 K C 2.086 178.843 176.600 0.261 0.000 1.049 57 K CA 3.343 59.816 56.287 0.310 0.000 0.945 57 K CB -0.126 32.561 32.500 0.312 0.000 0.724 57 K HN -0.439 7.910 8.250 0.405 0.144 0.440 58 Y N 0.575 120.982 120.300 0.179 0.000 2.165 58 Y HA -0.411 4.232 4.550 0.155 0.000 0.286 58 Y C 2.091 178.081 175.900 0.149 0.000 1.155 58 Y CA 3.639 61.832 58.100 0.155 0.000 1.164 58 Y CB 0.102 38.654 38.460 0.153 0.000 0.978 58 Y HN -0.596 7.951 8.280 0.445 0.000 0.513 59 L N -2.110 119.323 121.223 0.351 0.000 2.093 59 L HA -0.395 4.144 4.340 0.332 0.000 0.208 59 L C 1.716 178.704 176.870 0.197 0.000 1.085 59 L CA 3.562 58.559 54.840 0.261 0.000 0.755 59 L CB -0.251 41.901 42.059 0.155 0.000 0.904 59 L HN -0.120 8.311 8.230 0.347 0.007 0.435 60 R N -1.096 119.475 120.500 0.118 0.000 2.159 60 R HA -0.343 3.999 4.340 0.003 0.000 0.237 60 R C 1.629 178.018 176.300 0.148 0.000 1.131 60 R CA 2.796 58.937 56.100 0.068 0.000 0.982 60 R CB -0.450 29.860 30.300 0.016 0.000 0.868 60 R HN -0.602 7.663 8.270 0.133 0.085 0.453 61 E N -1.440 118.823 120.200 0.106 0.000 2.076 61 E HA -0.201 4.187 4.350 0.062 0.000 0.190 61 E C 2.191 178.858 176.600 0.111 0.000 0.979 61 E CA 3.145 59.581 56.400 0.060 0.000 0.807 61 E CB -0.070 29.592 29.700 -0.062 0.000 0.761 61 E HN -0.487 7.792 8.360 0.084 0.131 0.454 62 Y N 1.342 121.651 120.300 0.015 0.000 2.352 62 Y HA -0.213 4.351 4.550 0.023 0.000 0.292 62 Y C 1.883 177.871 175.900 0.147 0.000 1.136 62 Y CA 2.290 60.430 58.100 0.066 0.000 1.227 62 Y CB 0.367 38.889 38.460 0.104 0.000 0.991 62 Y HN -0.721 7.704 8.280 0.242 0.000 0.545 63 W N -1.147 120.183 121.300 0.051 0.000 2.961 63 W HA -0.146 4.518 4.660 0.007 0.000 0.240 63 W C 0.194 176.676 176.519 -0.062 0.000 1.305 63 W CA 2.621 59.961 57.345 -0.009 0.000 1.465 63 W CB -0.041 29.413 29.460 -0.010 0.000 1.135 63 W HN -0.201 8.210 8.180 0.429 0.027 0.688 64 E N -1.698 118.479 120.200 -0.037 0.000 2.465 64 E HA 0.029 4.242 4.350 -0.227 0.000 0.195 64 E C 0.410 176.891 176.600 -0.199 0.000 1.028 64 E CA 0.656 56.974 56.400 -0.137 0.000 0.899 64 E CB 0.228 29.917 29.700 -0.019 0.000 1.032 64 E HN -0.402 7.778 8.360 0.037 0.202 0.468 65 T N -1.230 113.171 114.554 -0.254 0.000 3.085 65 T HA 0.000 4.240 4.350 -0.184 0.000 0.241 65 T C 0.454 175.031 174.700 -0.206 0.000 0.988 65 T CA 1.926 63.886 62.100 -0.234 0.000 1.117 65 T CB 1.196 69.871 68.868 -0.321 0.000 0.978 65 T HN -0.318 7.675 8.240 -0.286 0.075 0.454 66 F N 0.188 119.903 119.950 -0.392 0.000 2.729 66 F HA 0.178 4.553 4.527 -0.254 0.000 0.304 66 F C -0.802 174.783 175.800 -0.359 0.000 1.008 66 F CA 0.404 58.219 58.000 -0.308 0.000 1.188 66 F CB 2.899 41.747 39.000 -0.254 0.000 0.980 66 F HN -0.563 7.592 8.300 -0.242 0.000 0.627 67 G N 1.567 110.224 108.800 -0.238 0.000 2.683 67 G HA2 -0.301 2.983 3.960 -1.324 0.000 0.234 67 G HA3 -0.301 3.334 3.960 -0.542 0.000 0.234 67 G C -1.442 173.452 174.900 -0.011 0.000 1.135 67 G CA -0.013 44.764 45.100 -0.539 0.000 0.975 67 G HN 0.113 8.266 8.290 -0.228 0.000 0.511 68 T N -3.556 111.109 114.554 0.186 0.000 2.626 68 T HA 0.224 4.727 4.350 0.254 0.000 0.279 68 T C -2.408 172.518 174.700 0.376 0.000 0.983 68 T CA -1.638 60.628 62.100 0.276 0.000 1.059 68 T CB 2.108 71.077 68.868 0.169 0.000 1.396 68 T HN -0.706 7.628 8.240 0.157 0.000 0.519 69 c N 1.232 119.985 118.600 0.254 0.000 3.171 69 c HA 0.318 5.044 4.570 0.260 0.000 0.336 69 c C -1.983 172.180 174.090 0.122 0.000 1.035 69 c CA -1.858 54.593 56.329 0.204 0.000 1.361 69 c CB -0.525 42.067 42.510 0.138 0.000 1.804 69 c HN 0.167 8.510 8.230 0.187 0.000 0.535 70 P HA 0.310 4.751 4.420 0.035 0.000 0.275 70 P C -1.670 175.626 177.300 -0.007 0.000 1.266 70 P CA -1.078 62.038 63.100 0.027 0.000 0.793 70 P CB -0.777 30.896 31.700 -0.045 0.000 1.074 71 P HA 0.043 4.446 4.420 -0.028 0.000 0.312 71 P C -0.596 176.668 177.300 -0.061 0.000 1.307 71 P CA -0.418 62.662 63.100 -0.033 0.000 0.738 71 P CB 0.577 32.263 31.700 -0.023 0.000 1.422 72 I N -3.499 117.033 120.570 -0.063 0.000 4.082 72 I HA 0.168 4.275 4.170 -0.105 0.000 0.337 72 I C 0.147 176.224 176.117 -0.067 0.000 1.352 72 I CA -0.639 60.611 61.300 -0.083 0.000 1.097 72 I CB 0.381 38.330 38.000 -0.085 0.000 1.048 72 I HN -0.048 8.132 8.210 -0.049 0.000 0.393 73 K N -0.551 119.817 120.400 -0.053 0.000 2.314 73 K HA -0.029 4.270 4.320 -0.036 0.000 0.198 73 K C 1.479 178.052 176.600 -0.046 0.000 1.045 73 K CA 2.463 58.725 56.287 -0.042 0.000 0.988 73 K CB -0.029 32.451 32.500 -0.034 0.000 0.783 73 K HN -0.104 8.061 8.250 -0.049 0.056 0.484 74 M N -2.754 116.811 119.600 -0.060 0.000 2.394 74 M HA -0.112 4.342 4.480 -0.044 0.000 0.266 74 M C 1.792 178.042 176.300 -0.084 0.000 1.098 74 M CA 2.606 57.868 55.300 -0.063 0.000 1.149 74 M CB 0.162 32.718 32.600 -0.074 0.000 1.369 74 M HN -0.350 7.901 8.290 -0.065 0.000 0.450 75 V N -0.461 119.379 119.914 -0.122 0.000 2.626 75 V HA -0.335 3.682 4.120 -0.171 0.000 0.252 75 V C 1.676 177.657 176.094 -0.188 0.000 1.067 75 V CA 4.045 66.222 62.300 -0.204 0.000 1.081 75 V CB -0.493 31.164 31.823 -0.276 0.000 0.686 75 V HN 0.028 8.148 8.190 -0.117 0.000 0.468 76 T N 0.951 115.447 114.554 -0.096 0.000 2.833 76 T HA -0.357 3.978 4.350 -0.025 0.000 0.269 76 T C 1.528 176.207 174.700 -0.035 0.000 1.054 76 T CA 3.834 65.909 62.100 -0.042 0.000 1.135 76 T CB -0.617 68.246 68.868 -0.009 0.000 0.869 76 T HN -0.311 7.856 8.240 -0.082 0.023 0.466 77 K N 0.918 121.300 120.400 -0.029 0.000 2.218 77 K HA -0.232 4.086 4.320 -0.003 0.000 0.205 77 K C 0.364 176.971 176.600 0.012 0.000 1.046 77 K CA 2.176 58.460 56.287 -0.005 0.000 0.933 77 K CB 0.154 32.655 32.500 0.000 0.000 0.728 77 K HN -0.672 7.433 8.250 -0.039 0.121 0.454 78 E N -3.442 116.765 120.200 0.011 0.000 4.170 78 E HA 0.282 4.667 4.350 0.058 0.000 0.215 78 E C -1.668 174.953 176.600 0.035 0.000 1.119 78 E CA -0.585 55.853 56.400 0.063 0.000 1.396 78 E CB 1.198 30.990 29.700 0.152 0.000 1.182 78 E HN -0.509 7.688 8.360 -0.027 0.148 0.438 79 T N 0.251 114.788 114.554 -0.028 0.000 3.646 79 T HA 0.054 4.402 4.350 -0.003 0.000 0.213 79 T C -0.985 173.677 174.700 -0.064 0.000 0.860 79 T CA 1.365 63.430 62.100 -0.058 0.000 1.045 79 T CB 1.781 70.538 68.868 -0.184 0.000 1.057 79 T HN -0.043 8.184 8.240 -0.023 0.000 0.340 80 G N 2.355 111.121 108.800 -0.057 0.000 2.462 80 G HA2 -0.257 3.672 3.960 -0.051 0.000 0.124 80 G HA3 -0.257 3.628 3.960 -0.124 0.000 0.124 80 G C -1.397 173.408 174.900 -0.160 0.000 1.062 80 G CA -0.157 44.887 45.100 -0.094 0.000 0.764 80 G HN -0.024 8.254 8.290 -0.019 0.000 0.485 81 F N -0.753 119.158 119.950 -0.065 0.000 2.492 81 F HA 0.209 4.713 4.527 -0.039 0.000 0.327 81 F C -0.733 175.044 175.800 -0.038 0.000 1.079 81 F CA -1.346 56.624 58.000 -0.050 0.000 0.967 81 F CB 2.285 41.248 39.000 -0.062 0.000 1.169 81 F HN -0.433 7.950 8.300 0.138 0.000 0.472 82 S N 3.053 118.917 115.700 0.274 0.000 2.480 82 S HA 0.239 4.759 4.470 0.082 0.000 0.286 82 S C 0.619 175.294 174.600 0.126 0.000 1.180 82 S CA -1.584 56.697 58.200 0.134 0.000 1.075 82 S CB 1.333 64.584 63.200 0.085 0.000 0.996 82 S HN 0.132 8.667 8.310 0.374 0.000 0.487 83 L N 7.085 128.341 121.223 0.054 0.000 2.131 83 L HA -0.228 4.134 4.340 0.038 0.000 0.210 83 L C 1.045 177.930 176.870 0.024 0.000 1.092 83 L CA 2.750 57.599 54.840 0.015 0.000 0.759 83 L CB 0.244 42.268 42.059 -0.058 0.000 0.903 83 L HN 0.822 9.071 8.230 0.032 0.000 0.435 84 E N -0.272 119.938 120.200 0.018 0.000 2.017 84 E HA -0.328 4.036 4.350 0.023 0.000 0.193 84 E C 1.914 178.584 176.600 0.117 0.000 0.997 84 E CA 3.476 59.904 56.400 0.048 0.000 0.804 84 E CB -0.663 29.051 29.700 0.023 0.000 0.757 84 E HN 0.006 8.354 8.360 0.011 0.018 0.448 85 K N -1.466 118.991 120.400 0.095 0.000 2.020 85 K HA -0.274 4.082 4.320 0.060 0.000 0.212 85 K C 2.696 179.348 176.600 0.086 0.000 1.050 85 K CA 2.834 59.173 56.287 0.086 0.000 0.929 85 K CB -0.482 32.079 32.500 0.103 0.000 0.714 85 K HN -0.151 8.149 8.250 0.083 0.000 0.443 86 I N -1.309 119.331 120.570 0.116 0.000 2.335 86 I HA -0.552 3.606 4.170 -0.020 0.000 0.251 86 I C 1.710 177.945 176.117 0.197 0.000 1.129 86 I CA 4.004 65.361 61.300 0.095 0.000 1.402 86 I CB -0.063 37.991 38.000 0.091 0.000 1.069 86 I HN -0.341 7.954 8.210 0.142 0.000 0.424 87 Y N -0.158 120.168 120.300 0.044 0.000 2.145 87 Y HA -0.548 4.054 4.550 0.087 0.000 0.286 87 Y C 2.050 177.967 175.900 0.029 0.000 1.145 87 Y CA 3.204 61.336 58.100 0.053 0.000 1.148 87 Y CB -0.352 38.127 38.460 0.032 0.000 0.981 87 Y HN -0.437 7.915 8.280 0.311 0.115 0.507 88 Q N -1.630 118.231 119.800 0.101 0.000 2.291 88 Q HA -0.244 4.077 4.340 -0.031 0.000 0.205 88 Q C 1.538 177.491 176.000 -0.079 0.000 0.970 88 Q CA 2.177 57.976 55.803 -0.007 0.000 0.876 88 Q CB -0.301 28.447 28.738 0.016 0.000 0.935 88 Q HN -0.546 7.826 8.270 0.170 0.000 0.455 89 L N -3.435 117.709 121.223 -0.132 0.000 2.240 89 L HA -0.106 4.096 4.340 -0.230 0.000 0.211 89 L C 0.262 176.871 176.870 -0.435 0.000 1.106 89 L CA 1.925 56.575 54.840 -0.316 0.000 0.793 89 L CB 0.839 42.606 42.059 -0.487 0.000 0.927 89 L HN -0.540 7.501 8.230 -0.073 0.145 0.446 90 F N -3.256 116.666 119.950 -0.046 0.000 2.594 90 F HA 0.510 4.980 4.527 -0.095 0.000 0.335 90 F C -1.639 174.046 175.800 -0.192 0.000 1.058 90 F CA -3.541 54.392 58.000 -0.112 0.000 0.981 90 F CB 1.248 40.172 39.000 -0.126 0.000 1.289 90 F HN -0.398 7.777 8.300 -0.037 0.103 0.490 91 P HA 0.087 4.444 4.420 -0.105 0.000 0.237 91 P C -1.429 175.772 177.300 -0.166 0.000 1.788 91 P CA -0.371 62.686 63.100 -0.071 0.000 1.061 91 P CB -1.826 29.857 31.700 -0.028 0.000 1.967 92 S N 1.733 117.182 115.700 -0.417 0.000 3.356 92 S HA -0.343 3.118 4.470 -1.682 0.000 0.376 92 S C -0.835 173.678 174.600 -0.145 0.000 0.924 92 S CA 0.820 58.624 58.200 -0.660 0.000 1.316 92 S CB -0.661 62.297 63.200 -0.403 0.000 0.922 92 S HN 0.115 8.089 8.310 -0.485 0.045 0.553 93 G N 1.061 109.819 108.800 -0.071 0.000 3.373 93 G HA2 -0.053 3.944 3.960 0.062 0.000 0.235 93 G HA3 -0.053 3.921 3.960 0.022 0.000 0.235 93 G C -2.163 172.496 174.900 -0.402 0.000 3.905 93 G CA -0.032 45.024 45.100 -0.073 0.000 0.462 93 G HN -0.217 8.017 8.290 -0.095 0.000 0.298 94 P HA -0.014 3.873 4.420 -0.889 0.000 0.233 94 P C 0.310 177.336 177.300 -0.457 0.000 1.167 94 P CA 1.038 63.880 63.100 -0.429 0.000 0.770 94 P CB 0.530 32.211 31.700 -0.032 0.000 0.837 95 A N 1.845 124.473 122.820 -0.321 0.000 1.836 95 A HA -0.234 3.998 4.320 -0.146 0.000 0.212 95 A C 1.039 178.474 177.584 -0.248 0.000 1.243 95 A CA 2.904 54.823 52.037 -0.196 0.000 0.620 95 A CB -0.966 18.014 19.000 -0.033 0.000 0.889 95 A HN 0.159 8.108 8.150 -0.242 0.057 0.463 96 H N -3.244 115.781 119.070 -0.075 0.000 2.489 96 H HA -0.191 4.367 4.556 0.003 0.000 0.293 96 H C 2.399 177.655 175.328 -0.121 0.000 1.066 96 H CA 1.890 57.914 56.048 -0.040 0.000 1.305 96 H CB -0.760 29.008 29.762 0.009 0.000 1.386 96 H HN 0.218 8.480 8.280 -0.030 0.000 0.551 97 G N -0.603 107.643 108.800 -0.923 0.000 2.484 97 G HA2 -0.425 3.312 3.960 -0.372 0.000 0.215 97 G HA3 -0.425 3.084 3.960 -0.910 -0.094 0.215 97 G C 0.276 174.829 174.900 -0.577 0.000 1.219 97 G CA 1.301 45.988 45.100 -0.689 0.000 0.791 97 G HN -0.323 7.055 8.290 -1.464 0.034 0.550 98 A N 0.842 123.219 122.820 -0.739 0.000 1.852 98 A HA -0.525 3.502 4.320 -0.488 0.000 0.217 98 A C 0.736 178.183 177.584 -0.229 0.000 1.215 98 A CA 3.591 55.342 52.037 -0.476 0.000 0.641 98 A CB -0.574 18.198 19.000 -0.381 0.000 0.838 98 A HN -0.537 6.973 8.150 -0.882 0.111 0.450 99 c N -0.657 117.841 118.600 -0.170 0.000 2.375 99 c HA -0.424 4.073 4.570 -0.123 0.000 0.274 99 c C 2.285 176.327 174.090 -0.080 0.000 1.190 99 c CA 3.511 59.779 56.329 -0.102 0.000 1.775 99 c CB -2.516 39.974 42.510 -0.033 0.000 2.067 99 c HN -0.418 7.698 8.230 -0.190 0.000 0.463 100 K N -0.535 119.849 120.400 -0.026 0.000 2.020 100 K HA -0.385 4.018 4.320 0.137 0.000 0.212 100 K C 2.938 179.552 176.600 0.024 0.000 1.050 100 K CA 3.425 59.740 56.287 0.047 0.000 0.929 100 K CB -0.129 32.390 32.500 0.031 0.000 0.714 100 K HN -0.453 7.765 8.250 -0.050 0.002 0.443 101 V N -1.212 118.689 119.914 -0.021 0.000 2.594 101 V HA -0.441 3.743 4.120 0.108 0.000 0.253 101 V C 1.283 177.476 176.094 0.165 0.000 1.069 101 V CA 3.482 65.818 62.300 0.060 0.000 1.082 101 V CB -0.245 31.558 31.823 -0.032 0.000 0.680 101 V HN -0.415 7.719 8.190 -0.094 0.000 0.469 102 A N -1.987 120.815 122.820 -0.031 0.000 1.968 102 A HA -0.116 4.098 4.320 -0.177 0.000 0.217 102 A C 0.398 177.589 177.584 -0.655 0.000 1.169 102 A CA 1.910 53.782 52.037 -0.276 0.000 0.638 102 A CB 0.071 18.884 19.000 -0.311 0.000 0.812 102 A HN -0.118 7.840 8.150 -0.077 0.146 0.446 103 G N -3.554 105.033 108.800 -0.355 0.000 2.427 103 G HA2 -0.259 3.673 3.960 -0.047 0.000 0.193 103 G HA3 -0.259 3.395 3.960 -0.510 0.000 0.193 103 G C -1.267 173.327 174.900 -0.511 0.000 1.086 103 G CA -0.235 44.661 45.100 -0.340 0.000 0.818 103 G HN -0.503 7.563 8.290 -0.181 0.115 0.490 104 A N 0.848 123.428 122.820 -0.400 0.000 2.287 104 A HA 0.425 4.372 4.320 -0.622 0.000 0.317 104 A C -2.427 175.094 177.584 -0.104 0.000 1.220 104 A CA -2.759 49.038 52.037 -0.400 0.000 0.835 104 A CB 0.788 19.545 19.000 -0.406 0.000 1.180 104 A HN -0.626 7.374 8.150 -0.250 0.000 0.500 105 P HA 0.145 4.491 4.420 -0.124 0.000 0.274 105 P C -0.834 176.394 177.300 -0.120 0.000 1.231 105 P CA -1.110 61.956 63.100 -0.057 0.000 0.790 105 P CB 0.674 32.398 31.700 0.039 0.000 0.951 106 K N 2.345 122.540 120.400 -0.341 0.000 2.559 106 K HA -0.152 3.980 4.320 -0.313 0.000 0.279 106 K C -0.893 175.654 176.600 -0.088 0.000 0.967 106 K CA -0.123 55.983 56.287 -0.302 0.000 1.000 106 K CB -1.214 31.043 32.500 -0.404 0.000 0.890 106 K HN 0.099 8.045 8.250 -0.507 0.000 0.501 107 P HA -0.071 4.387 4.420 0.063 0.000 0.200 107 P C -0.105 177.202 177.300 0.011 0.000 1.186 107 P CA 0.945 64.061 63.100 0.027 0.000 0.896 107 P CB 0.486 32.211 31.700 0.042 0.000 0.729 108 T N -0.639 113.920 114.554 0.008 0.000 3.201 108 T HA 0.120 4.471 4.350 0.001 0.000 0.338 108 T C 0.179 174.881 174.700 0.003 0.000 1.095 108 T CA -0.488 61.616 62.100 0.007 0.000 1.426 108 T CB 0.538 69.419 68.868 0.023 0.000 0.956 108 T HN -0.434 7.812 8.240 0.009 0.000 0.551 109 G N 3.421 112.217 108.800 -0.007 0.000 2.781 109 G HA2 -0.154 3.808 3.960 0.004 0.000 0.157 109 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.157 109 G C -0.655 174.248 174.900 0.006 0.000 1.823 109 G CA -0.365 44.735 45.100 0.000 0.000 0.932 109 G HN 0.015 8.294 8.290 -0.019 0.000 0.398 110 C N -0.401 118.904 119.300 0.008 0.000 1.949 110 C HA -0.106 4.360 4.460 0.010 0.000 0.239 110 C C -0.913 174.083 174.990 0.009 0.000 0.871 110 C CA -0.100 58.923 59.018 0.009 0.000 3.077 110 C CB -0.265 27.479 27.740 0.007 0.000 1.766 110 C HN -0.405 7.830 8.230 0.009 0.000 0.292 111 V N 0.000 119.920 119.914 0.010 0.000 2.409 111 V HA 0.000 4.125 4.120 0.008 0.000 0.244 111 V CA 0.000 62.306 62.300 0.009 0.000 1.235 111 V CB 0.000 31.829 31.823 0.010 0.000 1.184 111 V HN 0.000 8.197 8.190 0.011 0.000 0.556