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 2kim_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQFLVQIFA VIHQIPKGKV STYGEIAKMA GYPGYARHVG KALGNLPEGS DATA SEQUENCE KLPWFRVINS QGKISLKGRD LDRQKQKLEA EGIEVSEIGK IALRKYKWQP DATA SEQUENCE LE 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 4.502 4.480 0.036 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 D N 3.538 123.930 120.400 -0.014 0.000 2.339 2 D HA 0.099 4.731 4.640 -0.014 0.000 0.245 2 D C 1.052 177.325 176.300 -0.044 0.000 1.115 2 D CA -0.141 53.845 54.000 -0.023 0.000 0.917 2 D CB 1.113 41.897 40.800 -0.026 0.000 1.192 2 D HN -0.006 8.360 8.370 -0.008 0.000 0.428 3 Q N 2.350 122.144 119.800 -0.010 0.000 2.181 3 Q HA -0.330 4.007 4.340 -0.005 0.000 0.205 3 Q C 1.635 177.620 176.000 -0.025 0.000 0.980 3 Q CA 2.767 58.579 55.803 0.014 0.000 0.862 3 Q CB 0.028 28.816 28.738 0.082 0.000 0.905 3 Q HN 0.593 8.866 8.270 0.004 0.000 0.429 4 F N -0.780 118.973 119.950 -0.327 0.000 2.065 4 F HA -0.405 3.388 4.527 -1.223 0.000 0.298 4 F C 1.128 176.596 175.800 -0.554 0.000 1.112 4 F CA 3.536 61.079 58.000 -0.763 0.000 1.212 4 F CB -0.312 38.145 39.000 -0.905 0.000 0.975 4 F HN 0.101 8.378 8.300 -0.019 0.012 0.476 5 L N -2.596 118.276 121.223 -0.585 0.000 2.017 5 L HA -0.437 3.030 4.340 -1.456 0.000 0.208 5 L C 2.083 178.349 176.870 -1.007 0.000 1.073 5 L CA 3.013 57.229 54.840 -1.040 0.000 0.745 5 L CB -0.507 41.160 42.059 -0.653 0.000 0.894 5 L HN -0.763 7.239 8.230 -0.239 0.085 0.432 6 V N -1.742 117.925 119.914 -0.412 0.000 2.282 6 V HA -0.529 3.570 4.120 -0.035 0.000 0.249 6 V C 2.592 178.625 176.094 -0.101 0.000 1.057 6 V CA 4.016 66.230 62.300 -0.144 0.000 1.032 6 V CB -1.323 30.480 31.823 -0.034 0.000 0.645 6 V HN -0.396 7.616 8.190 -0.296 0.000 0.447 7 Q N -0.940 118.785 119.800 -0.125 0.000 1.990 7 Q HA -0.261 4.101 4.340 0.037 0.000 0.200 7 Q C 2.799 178.763 176.000 -0.061 0.000 0.980 7 Q CA 2.722 58.516 55.803 -0.015 0.000 0.832 7 Q CB -0.258 28.574 28.738 0.156 0.000 0.897 7 Q HN -0.011 8.162 8.270 -0.162 0.000 0.427 8 I N -3.794 116.615 120.570 -0.269 0.000 2.208 8 I HA -0.424 3.711 4.170 -0.058 0.000 0.245 8 I C 2.082 178.220 176.117 0.034 0.000 1.097 8 I CA 3.454 64.635 61.300 -0.198 0.000 1.363 8 I CB -0.437 37.278 38.000 -0.475 0.000 1.051 8 I HN -0.276 7.635 8.210 -0.498 0.000 0.413 9 F N -0.143 119.746 119.950 -0.102 0.000 2.134 9 F HA -0.306 4.135 4.527 -0.143 0.000 0.299 9 F C 2.042 177.858 175.800 0.027 0.000 1.097 9 F CA 0.976 58.931 58.000 -0.076 0.000 1.264 9 F CB -2.071 36.915 39.000 -0.023 0.000 1.001 9 F HN -0.104 7.992 8.300 -0.339 0.000 0.479 10 A N -0.654 122.339 122.820 0.288 0.000 1.940 10 A HA -0.283 4.278 4.320 0.402 0.000 0.219 10 A C 1.494 179.188 177.584 0.182 0.000 1.176 10 A CA 2.858 55.052 52.037 0.261 0.000 0.631 10 A CB -0.605 18.486 19.000 0.151 0.000 0.814 10 A HN -0.367 7.832 8.150 0.206 0.075 0.446 11 V N -2.019 117.973 119.914 0.130 0.000 2.358 11 V HA -0.382 3.826 4.120 0.146 0.000 0.246 11 V C 2.133 178.231 176.094 0.005 0.000 1.047 11 V CA 3.892 66.260 62.300 0.112 0.000 1.035 11 V CB -0.006 31.899 31.823 0.137 0.000 0.658 11 V HN -0.525 7.642 8.190 0.119 0.094 0.452 12 I N 0.329 120.878 120.570 -0.035 0.000 2.286 12 I HA -0.556 3.481 4.170 -0.221 0.000 0.248 12 I C 2.179 178.136 176.117 -0.266 0.000 1.115 12 I CA 3.898 65.084 61.300 -0.190 0.000 1.392 12 I CB -0.553 37.326 38.000 -0.202 0.000 1.065 12 I HN -0.325 7.827 8.210 0.034 0.078 0.418 13 H N -3.316 115.698 119.070 -0.093 0.000 2.518 13 H HA -0.202 4.278 4.556 -0.126 0.000 0.289 13 H C 0.914 176.163 175.328 -0.132 0.000 1.051 13 H CA 2.633 58.621 56.048 -0.100 0.000 1.280 13 H CB -0.540 29.200 29.762 -0.038 0.000 1.380 13 H HN -0.220 8.014 8.280 -0.076 0.000 0.566 14 Q N -4.149 115.612 119.800 -0.066 0.000 2.319 14 Q HA 0.023 4.337 4.340 -0.044 0.000 0.202 14 Q C -0.345 175.378 176.000 -0.463 0.000 0.896 14 Q CA -0.381 55.348 55.803 -0.123 0.000 0.942 14 Q CB 1.109 29.872 28.738 0.041 0.000 1.083 14 Q HN -0.587 7.446 8.270 -0.071 0.195 0.510 15 I N 2.034 122.239 120.570 -0.608 0.000 2.505 15 I HA -0.054 3.197 4.170 -1.533 0.000 0.287 15 I C -1.004 174.795 176.117 -0.530 0.000 1.104 15 I CA -3.488 57.295 61.300 -0.861 0.000 1.387 15 I CB -1.240 36.360 38.000 -0.667 0.000 1.404 15 I HN -0.666 7.107 8.210 -0.440 0.173 0.528 16 P HA 0.207 4.536 4.420 -0.152 0.000 0.293 16 P C -1.095 176.122 177.300 -0.138 0.000 1.304 16 P CA -1.379 61.596 63.100 -0.207 0.000 0.767 16 P CB 1.263 32.914 31.700 -0.083 0.000 1.247 17 K N 0.335 120.704 120.400 -0.052 0.000 2.379 17 K HA -0.199 4.259 4.320 -0.024 -0.153 0.284 17 K C 1.128 177.741 176.600 0.021 0.000 1.044 17 K CA 0.793 57.071 56.287 -0.014 0.000 0.974 17 K CB -0.358 32.145 32.500 0.005 0.000 0.962 17 K HN -0.121 8.109 8.250 -0.032 0.000 0.474 18 G N 5.994 114.818 108.800 0.041 0.000 2.184 18 G HA2 -0.510 3.623 3.960 0.117 0.000 0.264 18 G HA3 -0.510 3.521 3.960 0.119 0.000 0.264 18 G C -1.395 173.607 174.900 0.169 0.000 0.975 18 G CA 0.646 45.812 45.100 0.111 0.000 0.642 18 G HN 0.559 8.864 8.290 0.025 0.000 0.536 19 K N -1.226 119.221 120.400 0.078 0.000 2.316 19 K HA 0.714 5.282 4.320 0.207 -0.124 0.251 19 K C -1.221 175.376 176.600 -0.005 0.000 0.934 19 K CA -2.021 54.327 56.287 0.101 0.000 0.802 19 K CB 3.027 35.599 32.500 0.120 0.000 1.171 19 K HN -0.860 7.320 8.250 0.007 0.074 0.426 20 V N -2.140 117.805 119.914 0.050 0.000 3.126 20 V HA 0.804 4.947 4.120 -0.138 -0.106 0.314 20 V C -1.903 174.218 176.094 0.045 0.000 1.138 20 V CA -2.897 59.381 62.300 -0.036 0.000 1.034 20 V CB 3.358 35.144 31.823 -0.062 0.000 1.075 20 V HN 0.622 8.900 8.190 0.147 0.000 0.442 21 S N -1.956 113.732 115.700 -0.019 0.000 2.651 21 S HA 0.605 5.229 4.470 0.125 -0.080 0.279 21 S C -1.613 172.952 174.600 -0.057 0.000 1.148 21 S CA -1.970 56.265 58.200 0.059 0.000 0.837 21 S CB 2.268 65.575 63.200 0.179 0.000 1.138 21 S HN -0.057 8.185 8.310 -0.112 0.000 0.478 22 T N -0.481 114.063 114.554 -0.017 0.000 2.918 22 T HA 0.825 5.259 4.350 -0.230 -0.221 0.286 22 T C 1.575 176.259 174.700 -0.027 0.000 1.026 22 T CA -2.445 59.605 62.100 -0.084 0.000 1.031 22 T CB 2.481 71.355 68.868 0.009 0.000 1.046 22 T HN 0.167 8.746 8.240 0.060 -0.303 0.479 23 Y N 3.445 123.804 120.300 0.099 0.000 2.193 23 Y HA -0.426 4.196 4.550 0.120 0.000 0.285 23 Y C 2.231 178.210 175.900 0.132 0.000 1.166 23 Y CA 4.170 62.342 58.100 0.119 0.000 1.181 23 Y CB -0.877 37.656 38.460 0.122 0.000 0.976 23 Y HN 0.393 8.488 8.280 -0.309 0.000 0.520 24 G N -3.186 105.767 108.800 0.255 0.000 2.440 24 G HA2 -0.398 3.685 3.960 0.205 0.000 0.218 24 G HA3 -0.398 3.653 3.960 0.152 0.000 0.218 24 G C 1.538 176.537 174.900 0.165 0.000 1.154 24 G CA 1.898 47.112 45.100 0.191 0.000 0.767 24 G HN -0.241 8.182 8.290 0.236 0.009 0.552 25 E N 2.221 122.507 120.200 0.143 0.000 2.028 25 E HA -0.273 4.140 4.350 0.106 0.000 0.191 25 E C 2.390 179.088 176.600 0.164 0.000 0.988 25 E CA 2.722 59.200 56.400 0.131 0.000 0.799 25 E CB -0.138 29.637 29.700 0.124 0.000 0.755 25 E HN -0.867 7.488 8.360 0.133 0.084 0.447 26 I N -0.334 120.349 120.570 0.188 0.000 2.151 26 I HA -0.470 3.821 4.170 0.202 0.000 0.243 26 I C 2.206 178.445 176.117 0.203 0.000 1.080 26 I CA 2.406 63.824 61.300 0.196 0.000 1.339 26 I CB -1.485 36.630 38.000 0.191 0.000 1.039 26 I HN -0.215 8.101 8.210 0.176 0.000 0.409 27 A N -0.494 122.475 122.820 0.248 0.000 1.865 27 A HA -0.456 4.065 4.320 0.336 0.000 0.217 27 A C 1.777 179.522 177.584 0.268 0.000 1.191 27 A CA 3.562 55.785 52.037 0.310 0.000 0.623 27 A CB -0.806 18.411 19.000 0.361 0.000 0.826 27 A HN 0.365 8.673 8.150 0.263 0.000 0.444 28 K N -1.762 118.756 120.400 0.197 0.000 2.026 28 K HA -0.333 4.070 4.320 0.138 0.000 0.208 28 K C 3.237 179.898 176.600 0.100 0.000 1.048 28 K CA 3.144 59.513 56.287 0.135 0.000 0.929 28 K CB -0.129 32.431 32.500 0.101 0.000 0.713 28 K HN -0.653 7.712 8.250 0.192 0.000 0.439 29 M N -0.868 118.798 119.600 0.109 0.000 2.296 29 M HA -0.218 4.296 4.480 0.056 0.000 0.265 29 M C 1.556 177.911 176.300 0.093 0.000 1.064 29 M CA 2.756 58.110 55.300 0.090 0.000 1.109 29 M CB 0.070 32.741 32.600 0.117 0.000 1.396 29 M HN 0.153 8.521 8.290 0.130 0.000 0.430 30 A N -4.189 118.710 122.820 0.131 0.000 2.169 30 A HA 0.009 4.395 4.320 0.110 0.000 0.212 30 A C 0.251 177.863 177.584 0.045 0.000 1.153 30 A CA -0.088 52.038 52.037 0.148 0.000 0.756 30 A CB 0.316 19.446 19.000 0.217 0.000 0.813 30 A HN -0.244 7.884 8.150 0.163 0.120 0.471 31 G N -2.752 106.029 108.800 -0.031 0.000 2.142 31 G HA2 -0.223 3.657 3.960 -0.134 0.000 0.225 31 G HA3 -0.223 3.511 3.960 -0.377 0.000 0.225 31 G C -0.220 174.392 174.900 -0.480 0.000 1.015 31 G CA 0.171 45.115 45.100 -0.260 0.000 0.716 31 G HN -0.530 7.609 8.290 0.056 0.185 0.508 32 Y N -1.521 118.861 120.300 0.137 0.000 2.584 32 Y HA 0.280 4.925 4.550 0.158 0.000 0.358 32 Y C -2.336 173.767 175.900 0.340 0.000 1.028 32 Y CA -3.362 54.867 58.100 0.215 0.000 1.148 32 Y CB 0.721 39.319 38.460 0.231 0.000 1.126 32 Y HN 0.092 8.510 8.280 0.230 0.000 0.658 33 P HA 0.006 4.562 4.420 0.226 0.000 0.271 33 P C 0.640 178.072 177.300 0.220 0.000 1.233 33 P CA 0.693 63.936 63.100 0.238 0.000 0.764 33 P CB 0.058 31.839 31.700 0.136 0.000 0.825 34 G N 2.105 111.002 108.800 0.162 0.000 2.163 34 G HA2 -0.307 3.664 3.960 0.017 0.000 0.213 34 G HA3 -0.307 3.594 3.960 -0.100 0.000 0.213 34 G C -0.839 173.982 174.900 -0.131 0.000 0.991 34 G CA -0.042 45.053 45.100 -0.009 0.000 0.653 34 G HN 0.468 8.875 8.290 0.196 0.000 0.518 35 Y N -2.245 118.170 120.300 0.191 0.000 2.636 35 Y HA 0.248 4.982 4.550 0.307 0.000 0.260 35 Y C 0.176 176.275 175.900 0.332 0.000 1.177 35 Y CA -1.849 56.387 58.100 0.226 0.000 1.209 35 Y CB -0.527 37.956 38.460 0.038 0.000 1.166 35 Y HN -0.655 7.830 8.280 0.428 0.052 0.531 36 A N 0.575 123.599 122.820 0.340 0.000 1.883 36 A HA -0.260 4.270 4.320 0.349 0.000 0.217 36 A C 1.887 179.537 177.584 0.110 0.000 1.186 36 A CA 3.459 55.665 52.037 0.281 0.000 0.624 36 A CB -0.147 19.005 19.000 0.254 0.000 0.822 36 A HN -0.124 8.114 8.150 0.269 0.073 0.444 37 R N -2.835 117.696 120.500 0.051 0.000 2.120 37 R HA -0.299 3.932 4.340 -0.181 0.000 0.234 37 R C 2.142 178.337 176.300 -0.175 0.000 1.123 37 R CA 2.386 58.411 56.100 -0.125 0.000 0.975 37 R CB -0.699 29.505 30.300 -0.159 0.000 0.866 37 R HN 0.364 8.693 8.270 0.099 0.000 0.446 38 H N -0.954 118.132 119.070 0.026 0.000 2.428 38 H HA -0.156 4.408 4.556 0.013 0.000 0.296 38 H C 2.427 177.867 175.328 0.187 0.000 1.062 38 H CA 3.255 59.348 56.048 0.076 0.000 1.350 38 H CB 0.107 29.881 29.762 0.019 0.000 1.403 38 H HN -0.699 7.632 8.280 0.300 0.129 0.533 39 V N -0.470 119.655 119.914 0.352 0.000 2.287 39 V HA -0.464 3.803 4.120 0.245 0.000 0.248 39 V C 2.214 178.283 176.094 -0.043 0.000 1.053 39 V CA 4.256 66.671 62.300 0.192 0.000 1.027 39 V CB -1.104 30.854 31.823 0.224 0.000 0.646 39 V HN -0.221 8.127 8.190 0.406 0.085 0.447 40 G N -2.078 106.386 108.800 -0.560 0.000 2.422 40 G HA2 -0.402 3.321 3.960 -0.395 0.000 0.218 40 G HA3 -0.402 3.001 3.960 -0.927 0.000 0.218 40 G C 0.611 175.423 174.900 -0.148 0.000 1.146 40 G CA 2.040 46.782 45.100 -0.596 0.000 0.769 40 G HN -0.343 7.508 8.290 -0.732 0.000 0.547 41 K N 0.411 120.746 120.400 -0.109 0.000 2.280 41 K HA -0.241 4.051 4.320 -0.048 0.000 0.202 41 K C 0.784 177.410 176.600 0.042 0.000 1.047 41 K CA 2.118 58.385 56.287 -0.034 0.000 0.942 41 K CB -0.174 32.292 32.500 -0.056 0.000 0.739 41 K HN -0.438 7.645 8.250 -0.150 0.077 0.457 42 A N -1.338 121.546 122.820 0.107 0.000 1.887 42 A HA -0.056 4.351 4.320 0.145 0.000 0.212 42 A C 2.326 180.006 177.584 0.159 0.000 1.198 42 A CA 2.094 54.236 52.037 0.174 0.000 0.628 42 A CB 0.390 19.551 19.000 0.268 0.000 0.847 42 A HN -0.559 7.497 8.150 0.107 0.158 0.449 43 L N -1.372 119.956 121.223 0.174 0.000 2.083 43 L HA -0.367 4.047 4.340 0.122 0.000 0.209 43 L C 2.777 179.666 176.870 0.031 0.000 1.083 43 L CA 2.459 57.393 54.840 0.156 0.000 0.752 43 L CB -0.553 41.687 42.059 0.301 0.000 0.899 43 L HN 0.250 8.587 8.230 0.179 0.000 0.433 44 G N -2.783 106.031 108.800 0.023 0.000 2.535 44 G HA2 -0.265 3.635 3.960 -0.100 0.000 0.218 44 G HA3 -0.265 3.680 3.960 -0.025 0.000 0.218 44 G C 0.279 175.116 174.900 -0.105 0.000 1.122 44 G CA 1.383 46.450 45.100 -0.055 0.000 0.769 44 G HN 0.001 8.311 8.290 0.054 0.012 0.549 45 N N -0.947 117.714 118.700 -0.066 0.000 2.280 45 N HA 0.071 4.766 4.740 -0.076 0.000 0.192 45 N C -0.292 175.154 175.510 -0.105 0.000 1.109 45 N CA -0.343 52.669 53.050 -0.065 0.000 0.855 45 N CB 0.303 38.787 38.487 -0.006 0.000 0.974 45 N HN -0.348 7.830 8.380 -0.020 0.190 0.482 46 L N 2.309 123.429 121.223 -0.171 0.000 2.371 46 L HA 0.225 4.478 4.340 -0.144 0.000 0.272 46 L C -1.437 175.253 176.870 -0.299 0.000 1.124 46 L CA -2.094 52.616 54.840 -0.217 0.000 0.816 46 L CB -0.245 41.671 42.059 -0.238 0.000 1.129 46 L HN -0.453 7.488 8.230 -0.179 0.181 0.448 47 P HA 0.086 4.394 4.420 -0.186 0.000 0.282 47 P C -0.988 176.214 177.300 -0.164 0.000 1.262 47 P CA -0.911 62.088 63.100 -0.169 0.000 0.773 47 P CB 0.875 32.525 31.700 -0.084 0.000 0.879 48 E N 4.663 124.760 120.200 -0.172 0.000 2.493 48 E HA -0.317 4.094 4.350 0.101 0.000 0.255 48 E C 0.930 177.608 176.600 0.130 0.000 0.999 48 E CA 1.530 57.948 56.400 0.030 0.000 0.934 48 E CB 0.004 29.748 29.700 0.074 0.000 0.940 48 E HN 0.269 8.510 8.360 -0.197 0.000 0.473 49 G N 4.901 113.852 108.800 0.251 0.000 2.179 49 G HA2 -0.339 3.723 3.960 0.170 0.000 0.220 49 G HA3 -0.339 3.681 3.960 0.100 0.000 0.220 49 G C -0.472 174.503 174.900 0.125 0.000 0.990 49 G CA -0.238 44.957 45.100 0.158 0.000 0.646 49 G HN 0.458 9.028 8.290 0.466 0.000 0.517 50 S N 0.143 115.920 115.700 0.129 0.000 2.573 50 S HA -0.045 4.451 4.470 0.043 0.000 0.277 50 S C 0.430 175.080 174.600 0.083 0.000 1.346 50 S CA -0.394 57.848 58.200 0.071 0.000 1.034 50 S CB 0.640 63.853 63.200 0.021 0.000 0.879 50 S HN -0.494 7.855 8.310 0.159 0.056 0.528 51 K N 0.541 120.974 120.400 0.055 0.000 2.160 51 K HA -0.233 4.131 4.320 0.075 0.000 0.206 51 K C 0.242 176.891 176.600 0.081 0.000 1.047 51 K CA 1.358 57.689 56.287 0.073 0.000 0.930 51 K CB -0.295 32.247 32.500 0.070 0.000 0.720 51 K HN 0.317 8.589 8.250 0.038 0.000 0.450 52 L N -0.266 120.959 121.223 0.003 0.000 2.313 52 L HA 0.201 4.382 4.340 -0.264 0.000 0.282 52 L C -2.069 174.724 176.870 -0.128 0.000 1.092 52 L CA -3.007 51.722 54.840 -0.184 0.000 0.831 52 L CB 0.672 42.500 42.059 -0.384 0.000 1.159 52 L HN -0.517 7.691 8.230 -0.013 0.014 0.442 53 P HA 0.222 4.569 4.420 -0.121 0.000 0.273 53 P C 0.322 177.357 177.300 -0.442 0.000 1.428 53 P CA -0.423 62.467 63.100 -0.350 0.000 0.995 53 P CB -0.909 30.454 31.700 -0.561 0.000 1.286 54 W N 2.447 123.598 121.300 -0.248 0.000 2.418 54 W HA -0.253 4.291 4.660 -0.194 0.000 0.292 54 W C 0.025 176.451 176.519 -0.156 0.000 1.213 54 W CA 2.613 59.862 57.345 -0.160 0.000 1.283 54 W CB -1.694 27.747 29.460 -0.033 0.000 1.119 54 W HN -0.351 8.010 8.180 0.301 0.000 0.542 55 F N -5.676 113.575 119.950 -1.164 0.000 2.494 55 F HA -0.162 3.661 4.527 -1.174 0.000 0.298 55 F C -0.034 175.453 175.800 -0.523 0.000 1.106 55 F CA 0.394 57.713 58.000 -1.135 0.000 1.452 55 F CB -0.912 37.298 39.000 -1.317 0.000 1.085 55 F HN -0.517 6.938 8.300 -1.408 0.000 0.569 56 R N -2.489 117.471 120.500 -0.900 0.000 2.299 56 R HA -0.040 4.028 4.340 -0.455 0.000 0.197 56 R C -0.740 175.337 176.300 -0.371 0.000 0.971 56 R CA 0.640 56.371 56.100 -0.616 0.000 1.030 56 R CB 0.497 30.357 30.300 -0.733 0.000 0.932 56 R HN -0.758 6.769 8.270 -1.115 0.074 0.477 57 V N -0.653 119.068 119.914 -0.320 0.000 2.350 57 V HA 0.539 4.649 4.120 -0.291 -0.164 0.285 57 V C -0.984 174.858 176.094 -0.420 0.000 1.014 57 V CA -1.163 60.949 62.300 -0.314 0.000 0.831 57 V CB 0.301 31.984 31.823 -0.233 0.000 1.000 57 V HN -0.719 7.219 8.190 -0.322 0.059 0.433 58 I N 2.420 122.733 120.570 -0.429 0.000 3.619 58 I HA 0.401 4.416 4.170 -0.258 0.000 0.284 58 I C -2.110 173.693 176.117 -0.524 0.000 1.240 58 I CA -2.750 58.336 61.300 -0.357 0.000 1.016 58 I CB 2.432 40.345 38.000 -0.145 0.000 1.374 58 I HN 0.745 8.753 8.210 -0.337 0.000 0.553 59 N N -0.844 117.789 118.700 -0.112 0.000 2.463 59 N HA 0.107 5.015 4.740 0.281 0.000 0.270 59 N C 1.502 177.050 175.510 0.062 0.000 1.205 59 N CA -1.208 51.910 53.050 0.114 0.000 0.974 59 N CB 0.569 39.191 38.487 0.225 0.000 1.197 59 N HN -0.368 7.998 8.380 -0.023 0.000 0.504 60 S N -0.421 115.354 115.700 0.125 0.000 2.595 60 S HA -0.115 4.393 4.470 0.064 0.000 0.235 60 S C 0.012 174.653 174.600 0.068 0.000 0.974 60 S CA 2.329 60.582 58.200 0.088 0.000 0.942 60 S CB -0.821 62.443 63.200 0.107 0.000 0.766 60 S HN 0.404 8.837 8.310 0.205 0.000 0.536 61 Q N -0.617 119.225 119.800 0.069 0.000 2.403 61 Q HA 0.096 4.466 4.340 0.050 0.000 0.203 61 Q C -0.142 175.883 176.000 0.043 0.000 0.932 61 Q CA -0.773 55.062 55.803 0.055 0.000 0.945 61 Q CB -0.152 28.620 28.738 0.058 0.000 1.045 61 Q HN -0.724 7.652 8.270 0.085 -0.055 0.511 62 G N -1.342 107.480 108.800 0.037 0.000 2.160 62 G HA2 -0.528 3.445 3.960 0.022 0.000 0.244 62 G HA3 -0.528 3.453 3.960 0.034 0.000 0.244 62 G C -1.419 173.493 174.900 0.020 0.000 1.022 62 G CA 0.595 45.712 45.100 0.028 0.000 0.741 62 G HN -0.195 7.987 8.290 0.037 0.131 0.508 63 K N -2.749 117.664 120.400 0.021 0.000 2.466 63 K HA 0.881 5.361 4.320 0.009 -0.155 0.260 63 K C -0.836 175.778 176.600 0.024 0.000 1.011 63 K CA -2.819 53.480 56.287 0.021 0.000 0.871 63 K CB 4.476 36.997 32.500 0.035 0.000 1.404 63 K HN -0.211 8.398 8.250 0.029 -0.342 0.450 64 I N 0.362 120.948 120.570 0.027 0.000 2.710 64 I HA -0.215 3.970 4.170 0.026 0.000 0.286 64 I C 0.573 176.751 176.117 0.101 0.000 1.181 64 I CA 1.519 62.847 61.300 0.048 0.000 1.430 64 I CB 0.235 38.263 38.000 0.046 0.000 1.367 64 I HN 0.032 8.254 8.210 0.020 0.000 0.577 65 S N 6.482 122.275 115.700 0.156 0.000 2.371 65 S HA -0.158 4.453 4.470 0.235 0.000 0.224 65 S C 0.372 175.089 174.600 0.196 0.000 1.029 65 S CA 2.123 60.467 58.200 0.240 0.000 0.978 65 S CB 0.481 63.922 63.200 0.402 0.000 0.833 65 S HN 0.305 8.701 8.310 0.143 0.000 0.466 66 L N 0.005 121.352 121.223 0.206 0.000 2.387 66 L HA 0.175 4.588 4.340 0.121 0.000 0.266 66 L C -1.449 175.489 176.870 0.113 0.000 1.059 66 L CA -0.716 54.218 54.840 0.157 0.000 0.801 66 L CB 1.263 43.436 42.059 0.191 0.000 1.223 66 L HN -0.911 7.621 8.230 0.246 -0.155 0.456 67 K N -2.040 118.407 120.400 0.078 0.000 2.331 67 K HA 0.129 4.486 4.320 0.060 0.000 0.238 67 K C 0.454 177.082 176.600 0.046 0.000 1.058 67 K CA -1.012 55.309 56.287 0.057 0.000 0.871 67 K CB 2.483 35.009 32.500 0.042 0.000 1.292 67 K HN -0.079 8.211 8.250 0.067 0.000 0.470 68 G N 0.774 109.595 108.800 0.034 0.000 2.565 68 G HA2 -0.397 3.576 3.960 0.021 0.000 0.295 68 G HA3 -0.397 3.576 3.960 0.022 0.000 0.295 68 G C 0.647 175.565 174.900 0.030 0.000 1.165 68 G CA 1.206 46.322 45.100 0.026 0.000 0.977 68 G HN 0.216 8.525 8.290 0.032 0.000 0.546 69 R N 4.691 125.208 120.500 0.027 0.000 2.073 69 R HA -0.073 4.282 4.340 0.025 0.000 0.229 69 R C 1.711 178.042 176.300 0.052 0.000 1.120 69 R CA 1.879 57.997 56.100 0.029 0.000 0.967 69 R CB -0.257 30.054 30.300 0.018 0.000 0.862 69 R HN 0.408 8.690 8.270 0.021 0.000 0.436 70 D N -0.199 120.240 120.400 0.065 0.000 2.263 70 D HA -0.205 4.524 4.640 0.147 0.000 0.208 70 D C 2.084 178.489 176.300 0.174 0.000 0.971 70 D CA 3.502 57.578 54.000 0.127 0.000 0.867 70 D CB -0.307 40.545 40.800 0.088 0.000 0.929 70 D HN -0.134 8.263 8.370 0.045 0.000 0.492 71 L N 0.009 121.298 121.223 0.109 0.000 1.994 71 L HA -0.334 4.075 4.340 0.114 0.000 0.208 71 L C 1.217 178.124 176.870 0.060 0.000 1.071 71 L CA 3.341 58.234 54.840 0.089 0.000 0.745 71 L CB 0.081 42.175 42.059 0.058 0.000 0.892 71 L HN -0.759 7.390 8.230 0.082 0.130 0.431 72 D N -2.639 117.786 120.400 0.043 0.000 2.178 72 D HA -0.294 4.347 4.640 0.001 0.000 0.202 72 D C 2.142 178.450 176.300 0.013 0.000 0.974 72 D CA 3.345 57.354 54.000 0.016 0.000 0.841 72 D CB -0.132 40.673 40.800 0.010 0.000 0.953 72 D HN -0.430 7.966 8.370 0.045 0.000 0.478 73 R N -0.510 120.023 120.500 0.056 0.000 2.073 73 R HA -0.386 3.968 4.340 0.024 0.000 0.234 73 R C 2.060 178.385 176.300 0.041 0.000 1.134 73 R CA 3.442 59.587 56.100 0.074 0.000 0.952 73 R CB -0.059 30.332 30.300 0.151 0.000 0.850 73 R HN -0.069 8.180 8.270 0.075 0.066 0.433 74 Q N -1.022 118.838 119.800 0.098 0.000 2.050 74 Q HA -0.366 3.747 4.340 -0.379 0.000 0.202 74 Q C 1.812 177.708 176.000 -0.172 0.000 0.980 74 Q CA 3.177 58.901 55.803 -0.131 0.000 0.840 74 Q CB -0.081 28.634 28.738 -0.038 0.000 0.898 74 Q HN 0.079 8.361 8.270 0.210 0.114 0.424 75 K N 0.158 120.507 120.400 -0.084 0.000 2.059 75 K HA -0.511 3.747 4.320 -0.103 0.000 0.212 75 K C 2.382 178.902 176.600 -0.133 0.000 1.050 75 K CA 3.734 59.964 56.287 -0.095 0.000 0.927 75 K CB -0.312 32.156 32.500 -0.052 0.000 0.714 75 K HN -0.034 8.201 8.250 -0.025 0.000 0.447 76 Q N -2.032 117.690 119.800 -0.130 0.000 2.084 76 Q HA -0.313 4.128 4.340 -0.117 -0.171 0.202 76 Q C 2.934 178.790 176.000 -0.241 0.000 0.978 76 Q CA 2.986 58.702 55.803 -0.146 0.000 0.844 76 Q CB 0.001 28.672 28.738 -0.112 0.000 0.898 76 Q HN 0.155 8.262 8.270 -0.098 0.104 0.426 77 K N -1.383 118.781 120.400 -0.393 0.000 2.209 77 K HA -0.215 3.740 4.320 -0.608 0.000 0.204 77 K C 2.689 178.962 176.600 -0.546 0.000 1.048 77 K CA 1.811 57.656 56.287 -0.737 0.000 0.940 77 K CB -0.571 31.025 32.500 -1.506 0.000 0.729 77 K HN -0.686 7.352 8.250 -0.354 0.000 0.451 78 L N -1.204 119.841 121.223 -0.297 0.000 2.072 78 L HA -0.294 4.028 4.340 -0.029 0.000 0.205 78 L C 2.262 179.054 176.870 -0.130 0.000 1.079 78 L CA 2.812 57.572 54.840 -0.133 0.000 0.752 78 L CB -0.252 41.725 42.059 -0.138 0.000 0.906 78 L HN -0.024 7.912 8.230 -0.297 0.116 0.436 79 E N -0.329 119.789 120.200 -0.136 0.000 2.118 79 E HA -0.348 4.087 4.350 -0.082 -0.134 0.195 79 E C 3.040 179.594 176.600 -0.078 0.000 0.992 79 E CA 2.876 59.218 56.400 -0.095 0.000 0.804 79 E CB -0.269 29.381 29.700 -0.084 0.000 0.741 79 E HN 0.350 8.446 8.360 -0.153 0.172 0.458 80 A N -1.284 121.470 122.820 -0.110 0.000 2.024 80 A HA -0.225 4.054 4.320 -0.068 0.000 0.220 80 A C 0.863 178.419 177.584 -0.046 0.000 1.164 80 A CA 2.638 54.622 52.037 -0.089 0.000 0.643 80 A CB -0.640 18.276 19.000 -0.141 0.000 0.806 80 A HN -0.191 7.859 8.150 -0.155 0.007 0.451 81 E N -5.490 114.690 120.200 -0.032 0.000 2.489 81 E HA 0.018 4.380 4.350 0.019 0.000 0.193 81 E C 0.348 176.966 176.600 0.030 0.000 1.057 81 E CA -0.937 55.472 56.400 0.014 0.000 0.866 81 E CB 0.440 30.167 29.700 0.046 0.000 0.916 81 E HN -0.529 7.640 8.360 -0.060 0.154 0.500 82 G N -0.374 108.436 108.800 0.016 0.000 2.248 82 G HA2 -0.417 3.609 3.960 0.037 0.000 0.252 82 G HA3 -0.417 3.590 3.960 0.079 0.000 0.252 82 G C -1.655 173.309 174.900 0.107 0.000 1.085 82 G CA 0.334 45.468 45.100 0.057 0.000 0.845 82 G HN -0.029 8.037 8.290 -0.015 0.215 0.494 83 I N -1.677 118.867 120.570 -0.042 0.000 2.433 83 I HA 0.094 4.020 4.170 -0.406 0.000 0.292 83 I C -1.591 174.351 176.117 -0.292 0.000 1.001 83 I CA -1.926 59.175 61.300 -0.332 0.000 1.119 83 I CB 2.463 40.190 38.000 -0.454 0.000 1.289 83 I HN -0.666 7.506 8.210 -0.064 0.000 0.438 84 E N 8.603 128.609 120.200 -0.322 0.000 2.324 84 E HA -0.063 4.264 4.350 -0.038 0.000 0.271 84 E C -1.599 174.903 176.600 -0.163 0.000 1.028 84 E CA 0.284 56.623 56.400 -0.102 0.000 0.890 84 E CB 0.409 30.178 29.700 0.114 0.000 1.004 84 E HN -0.456 7.606 8.360 -0.496 0.000 0.431 85 V N 7.958 127.816 119.914 -0.092 0.000 2.398 85 V HA 0.225 4.449 4.120 -0.084 -0.154 0.282 85 V C -0.741 175.333 176.094 -0.033 0.000 1.014 85 V CA -1.133 61.123 62.300 -0.075 0.000 0.838 85 V CB 1.288 33.062 31.823 -0.082 0.000 1.018 85 V HN 0.158 8.309 8.190 -0.064 0.000 0.432 86 S N 5.716 121.406 115.700 -0.017 0.000 2.661 86 S HA 0.157 4.626 4.470 -0.002 0.000 0.265 86 S C 1.167 175.766 174.600 -0.002 0.000 1.225 86 S CA -0.886 57.312 58.200 -0.002 0.000 0.986 86 S CB 1.359 64.564 63.200 0.009 0.000 1.008 86 S HN 0.256 8.450 8.310 -0.018 0.105 0.565 87 E N 2.096 122.298 120.200 0.003 0.000 2.086 87 E HA -0.263 4.088 4.350 0.003 0.000 0.205 87 E C 0.681 177.285 176.600 0.007 0.000 1.027 87 E CA 2.746 59.149 56.400 0.005 0.000 0.830 87 E CB -0.801 28.903 29.700 0.007 0.000 0.751 87 E HN 0.378 8.741 8.360 0.006 0.000 0.456 88 I N -6.841 113.735 120.570 0.010 0.000 3.752 88 I HA 0.252 4.431 4.170 0.015 0.000 0.313 88 I C -0.278 175.847 176.117 0.014 0.000 1.304 88 I CA -0.436 60.872 61.300 0.014 0.000 1.171 88 I CB -1.067 36.943 38.000 0.016 0.000 1.038 88 I HN -0.623 7.593 8.210 0.010 0.000 0.427 89 G N 1.094 109.898 108.800 0.007 0.000 2.256 89 G HA2 -0.461 3.493 3.960 -0.010 0.000 0.272 89 G HA3 -0.461 3.506 3.960 0.011 0.000 0.272 89 G C -1.512 173.385 174.900 -0.005 0.000 1.076 89 G CA 0.056 45.157 45.100 0.001 0.000 0.882 89 G HN 0.208 8.389 8.290 0.003 0.111 0.497 90 K N 0.592 120.989 120.400 -0.004 0.000 2.285 90 K HA 0.213 4.537 4.320 0.007 0.000 0.286 90 K C -1.255 175.338 176.600 -0.011 0.000 1.072 90 K CA -0.461 55.827 56.287 0.002 0.000 0.913 90 K CB 1.195 33.703 32.500 0.013 0.000 1.067 90 K HN -0.786 7.350 8.250 -0.004 0.112 0.479 91 I N 7.135 127.697 120.570 -0.013 0.000 2.378 91 I HA 0.345 4.638 4.170 -0.061 -0.160 0.291 91 I C -0.889 175.268 176.117 0.066 0.000 0.992 91 I CA -1.511 59.770 61.300 -0.030 0.000 1.154 91 I CB 2.521 40.461 38.000 -0.100 0.000 1.315 91 I HN -0.205 8.003 8.210 -0.003 0.000 0.448 92 A N 7.614 130.538 122.820 0.173 0.000 2.666 92 A HA 0.137 4.531 4.320 0.123 0.000 0.301 92 A C 0.495 178.236 177.584 0.262 0.000 1.470 92 A CA -0.480 51.680 52.037 0.204 0.000 1.159 92 A CB -0.890 18.228 19.000 0.196 0.000 1.116 92 A HN 0.474 8.742 8.150 0.197 0.000 0.548 93 L N 2.486 123.804 121.223 0.157 0.000 2.131 93 L HA -0.467 3.991 4.340 0.197 0.000 0.210 93 L C 1.402 178.331 176.870 0.099 0.000 1.092 93 L CA 2.835 57.760 54.840 0.141 0.000 0.759 93 L CB -0.488 41.624 42.059 0.088 0.000 0.903 93 L HN -0.247 8.050 8.230 0.111 0.000 0.435 94 R N -3.513 117.025 120.500 0.063 0.000 2.154 94 R HA -0.358 3.994 4.340 0.020 0.000 0.248 94 R C 0.892 177.180 176.300 -0.020 0.000 1.155 94 R CA 2.515 58.627 56.100 0.021 0.000 0.979 94 R CB -0.772 29.536 30.300 0.013 0.000 0.869 94 R HN 0.242 8.534 8.270 0.071 0.021 0.452 95 K N -5.894 114.467 120.400 -0.065 0.000 2.380 95 K HA 0.149 4.379 4.320 -0.151 0.000 0.198 95 K C 0.379 176.776 176.600 -0.339 0.000 1.070 95 K CA 0.302 56.454 56.287 -0.224 0.000 1.040 95 K CB 1.383 33.680 32.500 -0.338 0.000 0.903 95 K HN -0.575 7.642 8.250 -0.011 0.027 0.549 96 Y N -0.774 119.541 120.300 0.025 0.000 2.507 96 Y HA 0.205 4.774 4.550 0.033 0.000 0.254 96 Y C -0.987 174.946 175.900 0.055 0.000 1.171 96 Y CA -0.651 57.468 58.100 0.031 0.000 1.238 96 Y CB 0.343 38.812 38.460 0.016 0.000 1.148 96 Y HN -0.506 7.720 8.280 0.096 0.111 0.525 97 K N 0.878 121.369 120.400 0.152 0.000 2.451 97 K HA -0.133 4.282 4.320 0.159 0.000 0.280 97 K C -0.613 176.105 176.600 0.197 0.000 1.020 97 K CA 0.255 56.627 56.287 0.143 0.000 1.008 97 K CB -0.057 32.488 32.500 0.075 0.000 0.917 97 K HN -0.154 8.089 8.250 0.096 0.064 0.478 98 W N 6.121 127.432 121.300 0.017 0.000 2.356 98 W HA -0.218 4.448 4.660 0.010 0.000 0.311 98 W C -1.106 175.415 176.519 0.004 0.000 1.328 98 W CA -0.469 56.880 57.345 0.007 0.000 1.251 98 W CB 0.070 29.527 29.460 -0.005 0.000 1.280 98 W HN -0.377 7.999 8.180 0.327 0.000 0.524 99 Q N 8.081 127.792 119.800 -0.149 0.000 2.466 99 Q HA 0.275 4.419 4.340 -0.328 0.000 0.242 99 Q C -1.788 173.912 176.000 -0.500 0.000 1.046 99 Q CA -3.019 52.604 55.803 -0.300 0.000 0.841 99 Q CB 1.042 29.719 28.738 -0.101 0.000 1.193 99 Q HN 0.127 8.478 8.270 0.135 0.000 0.508 100 P HA -0.051 4.013 4.420 -0.593 0.000 0.223 100 P C -1.099 176.038 177.300 -0.271 0.000 1.151 100 P CA 0.349 63.048 63.100 -0.667 0.000 0.787 100 P CB 0.303 31.509 31.700 -0.825 0.000 0.788 101 L N -4.312 116.778 121.223 -0.221 0.000 2.415 101 L HA 0.385 4.670 4.340 -0.092 0.000 0.268 101 L C -0.975 175.842 176.870 -0.088 0.000 0.984 101 L CA -0.845 53.922 54.840 -0.122 0.000 0.853 101 L CB 1.186 43.180 42.059 -0.109 0.000 1.215 101 L HN -0.700 7.324 8.230 -0.266 0.046 0.419 102 E N 0.000 120.167 120.200 -0.055 0.000 2.725 102 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 102 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 102 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 102 E HN 0.000 8.333 8.360 -0.045 0.000 0.440